DIRDIF ORBASE   Database for ORIENT              Update 12 Feb.  1996
 
ORBASE is a database containing molecular fragments  to be used as
input models in the program ORIENT = Patterson -vector-search-rotation
functions. Each entry consists of a set of atomic parameters, which
define the positions of the atoms relative to an internal origin.
Atomic coordinates are Cartesian unless the unit cell 'MCELL' is given.
 
The structure of the data base is kept simple: it is too small for
sofisticated retrieval and editing procedures, but the user can
easily add fragments (from the literature and from his own work) which
are of relevance to his structural research. This can be done in this
file as well as in the user-oriented file ORUSER.
Before searching the ORBASE file, DIRDIF will scan through ORUSER.
 
An entry (one model = one molecular fragment) is identified by a number.
Some entries also have a name. Technical details and some illustrative
examples are given in the top lines of the distributed file ORUSER.
 
 
This first entry is used for the test case MONOS :
 
ATMOD 0.001 MONOS  MCELL 8.166 11.405 15.936 90. 90. 90.
REMARK test model for ORIENT:  6-ring with S-bridge, C1-S-C3 = 79 degr.
REMARK ring:  --N2--C3--C4=O                            S-C  = 1.9 Ang.
REMARK          |   S   |          angles in 6-ring: 106, 113, 106,
REMARK        O=C2--C1--N1--                         106, 111, 104 deg.
REMARK original parameters + (0.1, 0.1, 0.1)
ATOM  S1   .1165  .1968  .2456
ATOM  C1  -.0867  .1274  .2303
ATOM  N1  -.1264  .0885  .3162
ATOM  C4   .0130  .0515  .3579
ATOM  C3   .1511  .0500  .2921
ATOM  N2   .0961 -.0286  .2249
ATOM  C2  -.0382  .0125  .1844
END
 
Here follow the models given in the printed  DIRDIF.ORBASE.GALLERY
 
ATMOD 01.11   D-Tartaric acid      C4 H6 O6
ATOM  C1   -1.2  1.53  2.27
ATOM  C2   -0.99  1.06  0.86
ATOM  C3   -1.00 -0.47  0.76
ATOM  C4   -0.81 -0.94 -0.66
ATOM  O5   -1.05  0.87  3.27
ATOM  O6   -1.58  2.81  2.33
ATOM  O7   0.23  1.57  0.36
ATOM  O8   0.02 -1.01  1.58
ATOM  O9   -0.37 -0.29 -1.58
ATOM  O10  -1.18 -2.21 -0.82
ATOM  H2   -1.8  1.48  0.21
ATOM  H3   -1.96 -0.86  1.15
END
 
ATMOD 01.12   Ethylacetate      C4 H8 O2
ATOM  C1   0.53 -4.02 -5.77
ATOM  C2   -0.87 -3.67 -6.12
ATOM  O3   0.81 -4.73 -4.84
ATOM  O4   1.50 -3.78 -6.68
ATOM  C5   2.29 -4.07 -6.23
ATOM  C6   3.52 -3.87 -7.13
ATOM  H2A  -1.11 -4.11 -7.08
ATOM  H2B  -1.54 -4.04 -5.36
ATOM  H2C  -0.94 -2.59 -6.19
ATOM  H5A  2.22 -5.04 -5.99
ATOM  H5B  2.42 -3.54 -5.39
ATOM  H6A  3.61 -2.90 -7.38
ATOM  H6B  4.35 -4.15 -6.65
ATOM  H6C  3.42 -4.41 -7.97
END
 
ATMOD 01.13   Valeric acid      C5 H10 O2
ATOM  C1   -0.55 -3.74 -5.95
ATOM  C2   0.90 -4.08 -6.02
ATOM  C3   1.71 -2.79 -6.05
ATOM  C4   3.19 -3.11 -6.13
ATOM  C5   4.01 -1.82 -6.16
ATOM  O6   -0.97 -2.62 -6.05
ATOM  O7   -1.45 -4.75 -6.08
ATOM  H2A  1.07 -4.66 -6.91
ATOM  H2B  1.15 -4.66 -5.15
ATOM  H3A  1.43 -2.20 -6.92
ATOM  H3B  1.52 -2.21 -5.16
ATOM  H4A  3.49 -3.69 -5.26
ATOM  H4B  3.41 -3.68 -7.02
ATOM  H5A  5.06 -2.05 -6.21
ATOM  H5B  3.73 -1.23 -7.02
ATOM  H5C  3.81 -1.24 -5.27
ATOM  H7   -2.29 -4.30 -5.99
END
 
ATMOD 01.14   Valeric acid amide     C5 H11 O N
ATOM  C1   -0.57 -3.77 -5.96
ATOM  C2   0.88 -4.10 -6.03
ATOM  C3   1.69 -2.81 -6.06
ATOM  C4   3.17 -3.13 -6.13
ATOM  C5   3.99 -1.84 -6.16
ATOM  O6   -0.99 -2.64 -6.05
ATOM  N7   -1.47 -4.77 -6.08
ATOM  H2A  1.13 -4.68 -5.15
ATOM  H2B  1.05 -4.68 -6.92
ATOM  H3A  1.41 -2.22 -6.92
ATOM  H3B  1.50 -2.23 -5.17
ATOM  H4A  3.47 -3.71 -5.27
ATOM  H4B  3.39 -3.70 -7.02
ATOM  H5A  5.04 -2.07 -6.21
ATOM  H5B  3.71 -1.26 -7.02
ATOM  H5C  3.80 -1.27 -5.27
ATOM  H7A  -1.17 -5.70 -6.01
ATOM  H7B  -2.40 -4.57 -6.25
END
 
ATMOD 01.21 Aminobutenoate MCELL 14.619 14.587 12.024 90. 108.66 90.
REMARK   ActaC  C49 (1993) 1695-1696
ATOM   N6   .3978  .0794  .0880
ATOM   C1   .5176  .1769  -.0213
ATOM   C2   .4595  .2186  .0404
ATOM   C3   .4037  .1724  .0908
ATOM   O5   .5637  .2409  -.0645
ATOM   O6   .5260  .0955  -.0354
END
 
ATMOD 03.11   Butylamine       C4 H11 N
ATOM  C1   0.49 -3.91 -6.09
ATOM  C2   1.00 -3.88 -4.66
ATOM  C3   2.53 -3.88 -4.65
ATOM  C4   3.04 -3.85 -3.21
ATOM  N5   -0.96 -3.91 -6.09
ATOM  H1A  0.85 -3.04 -6.62
ATOM  H1B  0.85 -4.80 -6.58
ATOM  H2A  0.65 -2.99 -4.15
ATOM  H2B  0.65 -4.74 -4.12
ATOM  H3A  2.90 -4.77 -5.13
ATOM  H3B  2.90 -3.01 -5.17
ATOM  H4A  4.12 -3.85 -3.21
ATOM  H4B  2.69 -2.96 -2.71
ATOM  H4C  2.69 -4.71 -2.68
ATOM  H5A  -1.30 -3.91 -7.03
ATOM  H5B  -1.29 -4.72 -5.61
END
 
ATMOD 05.11   Butanole       C4 H10 O
ATOM  C1   0.47 -3.91 -6.14
ATOM  C2   0.99 -3.88 -4.7
ATOM  C3   2.51 -3.88 -4.69
ATOM  C4   3.02 -3.85 -3.26
ATOM  O5   -0.93 -3.91 -6.13
ATOM  H1A  0.84 -3.04 -6.66
ATOM  H1B  0.83 -4.80 -6.62
ATOM  H2A  0.63 -2.99 -4.2
ATOM  H2B  0.63 -4.74 -4.17
ATOM  H3A  2.88 -4.77 -5.18
ATOM  H3B  2.88 -3.01 -5.22
ATOM  H4A  4.10 -3.85 -3.26
ATOM  H4B  2.67 -2.96 -2.76
ATOM  H4C  2.67 -4.71 -2.72
ATOM  H5   -1.26 -3.91 -7.03
END
 
ATMOD 05.12   Butadiene (trans)   C4 H6
ATOM  C1   1.54  0.98  0.0
ATOM  C2   0.74 -0.09  0.0
ATOM  C3   -0.74  0.09  0.0
ATOM  C4   -1.54 -0.98  0.0
ATOM  H1A  2.59  0.86  0.0
ATOM  H1B  1.13  1.95  0.0
ATOM  H2   1.16 -1.05  0.0
ATOM  H3   -1.16  1.05  0.0
ATOM  H4A  -2.59 -0.86  0.0
ATOM  H4B  -1.13 -1.95  0.0
END
 
ATMOD 05.13   Butadiene (cis)     C4 H6
ATOM  C1   1.27 -1.32  0.0
ATOM  C2   0.74 -0.09  0.0
ATOM  C3   -0.74  0.09  0.0
ATOM  C4   -1.54 -0.98  0.0
ATOM  H1A  2.31 -1.44  0.0
ATOM  H1B  0.64 -2.16  0.0
ATOM  H2   1.37  0.75  0.0
ATOM  H3   -1.16  1.05  0.0
ATOM  H4A  -2.59 -0.86  0.0
ATOM  H4B  -1.13 -1.95  0.0
END
 
ATMOD 05.21   Hexatriene       C6 H8
ATOM  C1   3.04  0.18  0.0
ATOM  C2   1.8  0.68  0.0
ATOM  C3   0.62 -0.25  0.0
ATOM  C4   -0.62  0.25  0.0
ATOM  C5   -1.80 -0.68  0.0
ATOM  C6   -3.04 -0.18  0.0
END
 
ATMOD 05.31   Undecane       C11 H24
ATOM  C1   -5.34 -0.84  3.14
ATOM  C2   -3.81 -0.84  3.14
ATOM  C3   -3.29 -0.47  1.76
ATOM  C4   -1.77 -0.47  1.76
ATOM  C5   -1.25 -0.1  0.38
ATOM  C6   0.27 -0.1  0.38
ATOM  C7   0.79  0.27 -1.01
ATOM  C8   2.32  0.27 -1.01
ATOM  C9   2.84  0.64 -2.39
ATOM  C10  4.36  0.64 -2.39
ATOM  C11  4.88  1.01 -3.77
END
 
ATMOD 13.11 Hydroxybenzoic-acid MCELL 11.418 7.989 11.231 90. 90. 90.
REMARK 2-Hydroxy-benzoic acid with internal H-bond
REMARK Blaser and Stoeckli-Evans, Acta Cryst. (1992), C48, 1124-1125
REMARK parameters of bridging H-atom (on O3 to O1) not given. Geom:
REMARK   O3--H 1.05  O1..H 1.55  O3--H..O1 154  O3..O1 2.534
ATOM  O1   0.8600  0.3695  0.9328
ATOM  O2   0.9552  0.2186  0.8320
ATOM  O3   0.7243  0.2332  1.0488
ATOM  C1   0.8264  0.0764  0.9218
ATOM  C2   0.7510  0.0849  1.0023
ATOM  C3   0.7008 -0.0559  1.0395
ATOM  C4   0.7236 -0.2094  0.9956
ATOM  C5   0.7948 -0.2237  0.9140
ATOM  C6   0.8467 -0.0850  0.8764
ATOM  C7   0.8808  0.2321  0.8940
END
 
ATMOD 13.12 Nitrobenzoic-acid MCELL 36.476 8.326 12.235  90. 90. 90.
REMARK   SPGR: P bca  R = 0.0340   Helv. chim. acta 67, 1748 (1984)
ATOM  O14    .31950  .17200  .22890
ATOM  O15    .35295  .32790  .32470
ATOM  O16    .20470  .48030  .65760
ATOM  C2     .23205  .39030  .49320
ATOM  C3     .29134  .31030  .36870
ATOM  C4     .26706  .42670  .52850
ATOM  C5     .25698  .27250  .33130
ATOM  C7     .20091  .43110  .56640
ATOM  C8     .29699  .38720  .46600
ATOM  C10    .22719  .31370  .39330
ATOM  N20    .32358  .26690  .30260
ATOM  O1     .16865  .40080  .52010
END
 
ATMOD 13.21 Dinitrobenzoic-acid MCELL 6.553 11.405 12.796 90. 90. 90.
REMARK SPGP: P212121   R=0.0450   RRGPA1
ATOM  C1   0.6481  0.1626  0.6581
ATOM  C2   0.7890  0.0743  0.6373
ATOM  C3   0.9491  0.0467  0.7024
ATOM  C4   0.9728  0.1139  0.7917
ATOM  C5   0.8400  0.2019  0.8184
ATOM  C6   0.6795  0.2228  0.7517
ATOM  C7   0.4850  0.1988  0.5808
ATOM  N1   0.7732  0.061  0.5395
ATOM  N3   0.5313  0.3148  0.7836
ATOM  O1   0.5104  0.2804  0.5219
ATOM  O2   0.3197  0.1353  0.5869
ATOM  O3   0.6551  0.0410  0.4733
ATOM  O4   0.8808 -0.0795  0.5301
ATOM  O7   0.5818  0.3818  0.8524
ATOM  O8   0.3684  0.3180  0.7392
END
 
ATMOD 15.11 TNB  MCELL 25.744 7.889 7.442 90. 91.61 90.
REMARK 1,3,5-trinitrobenzene
REMARK Zacharias, Acta Cryst. (1993), C49, 1082-1087
ATOM  C1   0.35977  0.3874  0.3934
ATOM  C2   0.32299  0.2609  0.4002
ATOM  C3   0.33877  0.1085  0.4776
ATOM  C4   0.38852  0.0802  0.5440
ATOM  C5   0.42346  0.2124  0.5301
ATOM  C6   0.41076  0.3679  0.4555
ATOM  N1   0.34414  0.5528  0.3174
ATOM  N2   0.30050 -0.0286  0.4892
ATOM  N3   0.47731  0.1845  0.5974
ATOM  O1   0.37654  0.6648  0.3184
ATOM  O2   0.30002  0.5688  0.2578
ATOM  O3   0.26100 -0.0177  0.3948
ATOM  O4   0.30994 -0.1452  0.5925
ATOM  O5   0.48632  0.0567  0.6853
ATOM  O6   0.50952  0.2889  0.5606
END
 
ATMOD 16.21 Azine-der. MCELL 7.2032 8.2781 10.121 66.709 89.607 79.451
REMARK Acta Cryst (1994), C50, 122.
ATOM  C1   0.4721  0.1795  0.1491
ATOM  C2   0.5959  0.2058  0.2390
ATOM  C3   0.7421  0.2902  0.1818
ATOM  C4   0.7684  0.3481  0.0358
ATOM  C5   0.6474  0.3231  -0.0539
ATOM  C6   0.4902  0.2405  -0.0009
ATOM  C7   0.2715  0.2721  -0.3201
ATOM  C8   0.0955  0.2022  -0.2708
ATOM  C9   0.3013  0.3364  -0.4755
ATOM  N1   0.3682  0.2235  -0.0937
ATOM  N2   0.4006  0.2831  -0.2382
END
 
ATMOD 18.11 Benzoquinone MCELL 12.493 20.114 6.996 90. 98.79 90.
REMARK Zanotti, Del Pra and Bozio, Acta Cryst. (1982), B38, 1225-1229
ATOM  C1   0.5448  0.5186  0.2062
ATOM  C2   0.5105  0.4540  0.2747
ATOM  C3   0.4043  0.4387  0.2758
ATOM  C4   0.3164  0.4851  0.2138
ATOM  C5   0.3506  0.5491  0.1484
ATOM  C6   0.4585  0.5651  0.1488
ATOM  O1   0.6417  0.5320  0.2000
ATOM  O4   0.2198  0.4719  0.2208
END
 
ATMOD 18.21 Tetracyano-p-qui MCELL 10.309 8.281 7.727 110.03 109.8 72.05
REMARK Tetracyano-p-quinodimethane(TCNQ)   SPGP: P-1   R=0.0890  RRGQB1
ATOM  N1   0.2429  0.5386  1.1430
ATOM  N2   0.4011  0.7356  0.8200
ATOM  C8   0.074  0.4638  0.6689
ATOM  C9   0.0952  0.5806  0.4874
ATOM  C10  0.1090  0.5436  0.6631
ATOM  C11  0.2177  0.5917  0.8240
ATOM  C12  0.2300  0.5607  1.0005
ATOM  C13  0.3167  0.6726  0.8216
ATOM  C9A  -0.0952  0.4194  0.5126
ATOM  C8A  -0.074  0.5362  0.3311
ATOM  C10A  -0.1090  0.4564  0.3369
ATOM  C11A  -0.2177  0.4083  0.1760
ATOM  C12A  -0.2300  0.4393  -0.005
ATOM  C13A  -0.3167  0.3274  0.1784
ATOM  N1A  -0.2429  0.4614  -0.1430
ATOM  N2A  -0.4011  0.2644  0.1800
END
 
ATMOD 19.11 Benzene  MCELL 1 1 1 90 90 120    C6H6
REMARK Benzene in fractional coords .........
ATOM  C1   1.395   0.0   0.
ATOM  C2   1.395 1.395   0.
ATOM  C3   0.0   1.395   0.
ATOM  C4  -1.395   0.0   0.
ATOM  C5  -1.395 -1.395  0.
ATOM  C6   0.0  -1.395   0.
END
 
ATMOD 19.21 Dicyanamideben- MCELL 9.7659 21.6128 11.1040 90 110.56 90
REMARK  1,4-benzenedicyanamide dianion  ActaC  C49 (1993) 1543-1547
ATOM N1   .5426   .39489  .3650
ATOM N2   .7843   .36206  .3644
ATOM C1   .5270   .4465   .4335
ATOM C2   .3900   .4595   .4413
ATOM C3   .3636   .5106   .5051
ATOM C4   .6726   .3799   .3684
ATOM N3   .4574   .60511  .6350
ATOM N4   .2157   .63794  .6356
ATOM C5   .4730   .5535   .5665
ATOM C6   .6100   .5405   .5587
ATOM C7   .6364   .4894   .4949
ATOM C8   .3274   .6201   .6316
END
 
ATMOD 19.31 Tolane MCELL 12.4588 7.8993 13.222 90. 90. 90.
REMARK Tolane = Ethynylenebisbenzene
REMARK Davis, Fronczek and Gandour, Acta Cryst. (1993), C49, 1833-1834
REMARK inversion symmetry-related atoms are labelled C11 till C17
REMARK   Bond angle C6--C7--C7'(=C17): 177.8
ATOM  C1   0.2980  0.1342  0.59400
ATOM  C2   0.2384  0.2183  0.6668
ATOM  C3   0.2885  0.2812  0.7520
ATOM  C4   0.3975  0.2638  0.7652
ATOM  C5   0.4572  0.1826  0.6930
ATOM  C6   0.4093  0.1170  0.60610
ATOM  C7   0.4722  0.0340  0.53066
ATOM  C11   0.7020 -0.1342  0.40600
ATOM  C12   0.7616 -0.2183  0.3332
ATOM  C13   0.7115 -0.2812  0.2480
ATOM  C14   0.6025 -0.2638  0.2348
ATOM  C15   0.5428 -0.1826  0.3070
ATOM  C16   0.5907 -0.1170  0.39390
ATOM  C17   0.5278 -0.0340  0.46934
END
 
ATMOD 20.11   Cyclopropane       C3 H6
ATOM  C1   -3.18 -6.17 -3.62
ATOM  C2   -2.29 -5.01 -3.97
ATOM  C3   -1.71 -6.40 -3.89
END
 
ATMOD 20.12   Cyclopropene       C3 H4
ATOM  C1   3.27 -0.35 -0.26
ATOM  C2   2.63  0.84 -0.03
ATOM  C3   1.76 -0.49  0.29
END
 
ATMOD 20.13 Cyclopr- MCELL 10.344 11.27 12.361 102.63 106.08 115.82
REMARK   ActaC  C49 (1993) 1517-1519
ATOM   C1   .0265  -.3806  .7759
ATOM   C2   -.0859  -.5087  .7842
ATOM   C3   -.1053  -.3842  .7993
ATOM   C4   .1548  -.3131  .7578
ATOM   C5   -.1887  -.6653  .7098
ATOM   C6   -.0929  -.6080  .8471
ATOM   C7   -.2330  -.3553  .7550
ATOM   C8   -.1295  -.2965  .8911
END
 
ATMOD 20.21   Cyclobutane (flat)      C4 H8
ATOM  C1   1.05 -0.25  0.17
ATOM  C2   0.21  1.05  0.21
ATOM  C3   -1.05  0.25 -0.19
ATOM  C4   -0.22 -1.06 -0.18
END
 
ATMOD 20.22   Cyclobutane (twist)      C4 H8
REMARK torsion angles 20.3 -20.3  20.3 -20.3
ATOM  C1   0.16  0.97 -0.47
ATOM  C2   -1.06  0.04 -0.24
ATOM  C3   -0.07 -1.06  0.23
ATOM  C4   0.97  0.06  0.49
END
 
ATMOD 20.23 LOXY MCELL 8.0709 25.5146 8.9356 90. 92.157 90.
REMARK part of SILOXY
ATOM O1   0.79889  0.07565  0.88352
ATOM C1   0.81744  0.11283  0.99685
ATOM C5   0.99714  0.13062  1.02149
ATOM C2   0.69196  0.16176  0.98271
ATOM C6   0.75936  0.21155  0.93153
ATOM N6   0.81687  0.24968  0.89387
ATOM C7   0.54316  0.14846  0.89020
ATOM N7   0.42930  0.13784  0.81805
ATOM C3   0.66851  0.15507  1.15485
ATOM C4   0.73238  0.09775  1.14403
END
 
ATMOD 20.24 Dimethyle- MCELL 10.344 11.27 12.361 102.63 106.08 115.82
REMARK Dimethylenecyclobutane
REMARK   ActaC  C49 (1993) 1517-1519
ATOM   C3   .3769  -.1998  .7500
ATOM   C4   .2748  -.3500  .7438
ATOM   C1   .1548  -.3131  .7578
ATOM   C2   .2446  -.1745  .7486
ATOM   C11   .0265  -.3806  .7759
ATOM   C22   .2216  -.0702  .7362
END
 
ATMOD 20.31   Cyclobutene       C4 H6
ATOM  C1   1.1  0.17 -0.17
ATOM  C2   0.2  1.1  0.15
ATOM  C3   -0.97  0.13  0.2
ATOM  C4   0.10 -0.98 -0.18
END
 
ATMOD 20.41   Cyclopentane (twist-envelope)   C5 H10
REMARK torsion angles 42.8 -35.2 14.1 12.1 -33.9
ATOM  C1   1.23  0.0 -0.39
ATOM  C2   0.49  1.14  0.33
ATOM  C3   -0.98  0.82  0.05
ATOM  C4   -1.05 -0.7  0.26
ATOM  C5   0.31 -1.23 -0.25
END
 
ATMOD 20.51   Cyclopentene       C5 H8
ATOM  C1   0.04 -0.07  0.0
ATOM  C2   -0.41  0.86 -1.14
ATOM  C3   0.78  0.96 -2.11
ATOM  C4   1.94  0.62 -1.21
ATOM  C5   1.54  0.06 -0.07
END
 
ATMOD 20.61   Cyclopentadiene      C5 H6
ATOM  C1   1.11  0.33  0.01
ATOM  C2   0.19  1.31  0.01
ATOM  C3   -1.14  0.67 -0.01
ATOM  C4   -0.95 -0.67 -0.01
ATOM  C5   0.51 -1.06  0.0
END
 
ATMOD 21.11   Cyclohexane (chair)     C6 H12
REMARK torsion angles -56.4 56.4 -56.4 56.4 -56.4 56.4
ATOM  C1   -3.89 -0.85 -0.27
ATOM  C2   -3.23 -0.02 -1.39
ATOM  C3   -1.70 -0.14 -1.32
ATOM  C4   -1.18  0.3  0.06
ATOM  C5   -1.84 -0.53  1.18
ATOM  C6   -3.37 -0.41  1.11
END
 
ATMOD 21.12   Cyclohexane (twist-boat)    C6 H12
ATOM  C1   0.03  0.46 -2.72
ATOM  C2   -1.09  1.17 -1.94
ATOM  C3   -0.82  1.23 -0.43
ATOM  C4   0.0 0.01  0.02
ATOM  C5   1.39  0.01 -0.64
ATOM  C6   1.38  0.67 -2.03
END
 
ATMOD 21.21   Cyclohexene       C6 H10
ATOM  C1   -0.83  0.03  1.25
ATOM  C2   0.0 -0.01 -0.01
ATOM  C3   1.34  0.0 -0.01
ATOM  C4   2.16  0.06  1.25
ATOM  C5   1.34 -0.29  2.49
ATOM  C6   0.01  0.47  2.47
END
 
ATMOD 21.31   1,4-Cyclohexadiene (flat)    C6 H8
ATOM  C1   1.19 -0.69 -0.35
ATOM  C2   1.27  0.62 -0.12
ATOM  C3   0.09  1.47  0.26
ATOM  C4   -1.19  0.69  0.34
ATOM  C5   -1.27 -0.62  0.11
ATOM  C6   -0.09 -1.47 -0.25
END
 
ATMOD 21.32   1,3-Cyclohexadiene      C6 H8
ATOM  C1   -0.07 -0.97  2.26
ATOM  C2   -0.72 -0.37  1.26
ATOM  C3   -0.01 -0.08 -0.01
ATOM  C4   1.33 -0.14 -0.05
ATOM  C5   2.14 -0.48  1.17
ATOM  C6   1.37 -1.4  2.13
END
 
ATMOD 21.41   Phloroglucinol MCELL 8.55 15.665 8.408 90. 118.49 90.
REMARK Phloroglucinol = Trioxocyclohexane = Trihydroxybenzene
REMARK SPGP: P21/c   R=0.0480  RRGLC1
ATOM  C1   0.0224  0.6128  0.3074
ATOM  O1   0.1409  0.5973  0.2704
ATOM  C2   -0.1658  0.6003  0.1716
ATOM  C5   -0.3098  0.6189  0.2154
ATOM  O2   -0.4647  0.6181  0.0991
ATOM  C6   -0.2622  0.6354  0.4067
ATOM  C9   -0.0757  0.6525  0.5422
ATOM  O3   -0.0393  0.6732  0.6952
ATOM  C10  0.0634  0.6459  0.4875
END
 
ATMOD 22.111  Cycloheptane-chair  MCELL 6.81 8.8 12.1 104.3 93.5 98.1
REMARK SPGP: P-1   R=0.0690  RRGUA1
ATOM  C1   0.1685  -0.2039  0.1093
ATOM  C10  0.2890  -0.0348  0.1517
ATOM  C2   -0.0583  -0.2102  0.1089
ATOM  C3   -0.1291  -0.1598  0.2281
ATOM  C4   -0.1145  0.0204  0.2754
ATOM  C5   0.0918  0.1233  0.3031
ATOM  C6   0.2774  0.0440  0.2792
END
 
ATMOD 22.112  Cycloheptane-tw-chair MCELL 7.974 11.676 14.17 90. 90. 90.
REMARK Cycloheptane, twist-chair   SPGP: P212121   R=0.0390  RRGUA2
ATOM  C1   0.5440  0.0931  0.6567
ATOM  C5   0.5967  -0.0268  0.6926
ATOM  C6   0.7802  -0.0210  0.7241
ATOM  C7   0.9138  0.0169  0.6501
ATOM  C8   0.8770  0.1120  0.5792
ATOM  C9   0.7315  0.0923  0.5112
ATOM  C10  0.5587  0.1214  0.5503
END
 
ATMOD 22.113  Cycloheptane-bed MCELL 12.389 22.861 8.019 90. 93.58 90.
REMARK SPGP: P21/n   R=0.0400   RRGUA3
ATOM  C1   0.8397  0.1545  0.63731
ATOM  C2   0.7144  0.1494  0.64361
ATOM  C3   0.6659  0.2052  0.71271
ATOM  C4   0.7133  0.2625  0.64401
ATOM  C5   0.8366  0.2573  0.64271
ATOM  C6   0.8920  0.1714  0.81161
ATOM  C7   0.8906  0.2396  0.81531
END
 
ATMOD 22.114  Cycloheptane-twist-bed MCELL 7.76 8.371 9.442 90 94.79 90
REMARK SPGP: P21/n   R=0.0590  RRGUA4
ATOM  C1   0.1850  0.1193  0.5734
ATOM  C2   0.2563  0.0805  0.4288
ATOM  C3   0.2969  0.2485  0.3699
ATOM  C4   0.4834  0.2392  0.4427
ATOM  C7   0.4122  0.3174  0.5749
ATOM  C8   0.2408  0.3630  0.4869
ATOM  C9   0.0962  0.2802  0.5558
END
 
ATMOD 22.21   Cycloheptatriene      C7 H8
ATOM  C1   1.43  0.61 -0.11
ATOM  C2   0.56  1.52  0.38
ATOM  C3   -0.87  1.38  0.64
ATOM  C4   -1.66  0.29  0.45
ATOM  C5   -1.31 -1.02 -0.06
ATOM  C6   -0.11 -1.49 -0.47
ATOM  C7   1.23 -0.81 -0.53
END
 
ATMOD 22.22   Cycloheptatriene      C7 H8
ATOM  C1   2.37  3.2  1.66
ATOM  C2   1.48  3.19  2.83
ATOM  C3   1.84  2.9  4.09
ATOM  C4   3.19  2.53  4.54
ATOM  C5   4.33  3.03  4.02
ATOM  C6   4.37  4.05  2.92
ATOM  C7   3.66  3.57  1.69
END
 
ATMOD 22.31   Cyclooctatetraene      C8 H8
ATOM  C1   -0.82  1.89 -1.37
ATOM  C2   0.0 1.53 -2.54
ATOM  C3   1.34  1.53 -2.54
ATOM  C4   2.16  1.90 -1.37
ATOM  C5   2.16  1.21 -0.22
ATOM  C6   1.34  0.0 0.01
ATOM  C7   0.0 0.0  0.01
ATOM  C8   -0.82  1.20 -0.22
END
 
ATMOD 22.32   1,3,5-Cyclooctatriene     C8 H10
REMARK Torsion angles ?
ATOM  C1   -1.65  0.05  1.67
ATOM  C2   -1.67  1.29  1.13
ATOM  C3   -0.76  1.98  0.22
ATOM  C4   0.47  1.74 -0.32
ATOM  C5   1.48  0.69 -0.19
ATOM  C6   1.64 -0.27  0.75
ATOM  C7   0.76 -0.51  1.93
ATOM  C8   -0.61 -1.01  1.47
END
 
ATMOD 22.33   1,3,5-Cyclooctatriene     C8 H10
REMARK Torsion angles ?
ATOM  C1   -0.38 -0.96  2.24
ATOM  C2   0.48 -0.82  3.26
ATOM  C3   1.91 -1.06  3.06
ATOM  C4   2.68 -0.37  2.21
ATOM  C5   2.26  0.79  1.39
ATOM  C6   1.27  0.9  0.49
ATOM  C7   0.26 -0.11  0.0
ATOM  C8   0.05 -1.36  0.86
END
 
ATMOD 23.11   Annulene      C18 H18
ATOM  C1   0.06 -3.0  0.04
ATOM  C2   1.40 -3.61  0.02
ATOM  C3   2.57 -2.90 -0.01
ATOM  C4   2.64 -1.44 -0.03
ATOM  C5   3.75 -0.65 -0.06
ATOM  C6   3.72  0.82 -0.08
ATOM  C7   2.57  1.56 -0.07
ATOM  C8   2.43  3.02 -0.09
ATOM  C9   1.23  3.67 -0.08
ATOM  C10  -0.07  3.00 -0.04
ATOM  C11  -1.31  3.57 -0.04
ATOM  C12  -2.57  2.81  0.01
ATOM  C13  -2.64  1.45  0.02
ATOM  C14  -3.83  0.6  0.07
ATOM  C15  -3.80 -0.77  0.1
ATOM  C16  -2.57 -1.56  0.07
ATOM  C17  -2.44 -2.92  0.1
ATOM  C18  -1.15 -3.63  0.08
END
 
ATMOD 24.11   Naphthalene       C10 H8
ATOM  C1   1.24 -1.41  0.02
ATOM  C2   2.44 -0.72  0.01
ATOM  C3   2.44  0.70 -0.01
ATOM  C4   1.25  1.41 -0.02
ATOM  C5   -1.24  1.41 -0.02
ATOM  C6   -2.44  0.72 -0.01
ATOM  C7   -2.44 -0.7  0.01
ATOM  C8   -1.25 -1.41  0.02
ATOM  C9   0.0 -0.71  0.01
ATOM  C10  0.0 0.71 -0.01
END
 
ATMOD 25.11 Naphthoquinone MCELL 7.758 12.845 8.087 90. 90. 95.6
REMARK Scheringer, Acta Cryst. (1973), B29, 618-623
ATOM  C1   0.1363 -0.0381 -0.2337
ATOM  C2   0.1940  0.0606 -0.3171
ATOM  C3   0.2855  0.1371 -0.2373
ATOM  C4   0.3256  0.1319 -0.0606
ATOM  C5   0.3304  0.0115  0.1886
ATOM  C6   0.2906 -0.0878  0.2629
ATOM  C7   0.1969 -0.1654  0.1754
ATOM  C8   0.1498 -0.1487  0.0157
ATOM  C9   0.1879 -0.0499 -0.0618
ATOM  C10   0.2800  0.0309  0.0253
ATOM  O1   0.0453 -0.1058 -0.3093
ATOM  O4   0.3894  0.2094  0.0095
END
 
ATMOD 26.11   Anthracene       C14 H10
ATOM  C1   2.48 -1.42  0.0
ATOM  C2   3.67 -0.72  0.0
ATOM  C3   3.67  0.72  0.0
ATOM  C4   2.48  1.42  0.0
ATOM  C5   -2.48  1.42  0.0
ATOM  C6   -3.67  0.72  0.0
ATOM  C7   -3.67 -0.72  0.0
ATOM  C8   -2.48 -1.42  0.0
ATOM  C9   0.0 -1.41  0.0
ATOM  C10  0.0 1.41  0.0
ATOM  C11  -1.22  0.71  0.0
ATOM  C12  -1.22 -0.72  0.0
ATOM  C13  1.22 -0.71  0.0
ATOM  C14  1.22  0.71  0.0
END
 
ATMOD 26.211 Dihydroanthracene MCELL 5.64 10.96 15.49 90. 108.2 90.
REMARK SPGP: P21/c  R=0.1900   d.a.:4   RRFSA1
ATOM  C2   -0.2250  0.0620  -0.1070
ATOM  C3   -0.3280  0.1310  -0.1870
ATOM  C4   -0.5570  0.1040  -0.2500
ATOM  C5   -0.7020  0.0130  -0.2380
ATOM  C6   -0.5960  -0.0640  -0.1630
ATOM  C7   -0.3720  -0.0350  -0.0970
ATOM  C9   -0.7450  -0.1610  -0.1370
ATOM  C10  -0.6330  -0.2250  -0.0550
ATOM  C12  -0.7700  -0.3220  -0.0350
ATOM  C13  -0.6840  -0.3920  0.0370
ATOM  C14  -0.4460  -0.3740  0.1050
ATOM  C8B  -0.2590  -0.0970  -0.090
ATOM  C11B  -0.3920  -0.2080  0.060
ATOM  C15B  -0.3260  -0.2850  0.0830
END
 
ATMOD 26.212 Dihydroanthracene MCELL 9.737 9.651 9.741 90. 103.06 90.
REMARK SPGP: P21   R=0.0430   d.a.:42   RRFSA2
ATOM  C1   0.3564  -0.0286  0.6977
ATOM  C2   0.4207  -0.0263  0.5826
ATOM  C3   0.3853  0.0693  0.4802
ATOM  C4   0.2882  0.1702  0.4909
ATOM  C41  0.2249  0.1756  0.6056
ATOM  C5   -0.1373  0.2650  0.6284
ATOM  C6   -0.2440  0.2080  0.6825
ATOM  C7   -0.2130  0.1112  0.7861
ATOM  C8   -0.0756  0.0692  0.8357
ATOM  C81  0.0350  0.1242  0.7822
ATOM  C9   0.1879  0.0812  0.8364
ATOM  C91  0.2578  0.0743  0.7098
ATOM  C10  0.1231  0.2900  0.6229
ATOM  C101  0.026  0.2249  0.6778
END
 
ATMOD 26.213 Dihydroanthracene MCELL 19.717 20.001 16.59 90. 112.23 90.
REMARK SPGP: P21/c  R=0.0860  d.a.:65   RRFSA3
ATOM  C40  0.3951  0.2945  0.6298
ATOM  C41  0.3341  0.3342  0.5594
ATOM  C42  0.3388  0.3999  0.5405
ATOM  C43  0.2810  0.4306  0.4770
ATOM  C44  0.2197  0.3945  0.4307
ATOM  C45  0.2170  0.3255  0.4502
ATOM  C46  0.2736  0.2960  0.5148
ATOM  C61  0.4085  0.2346  0.5751
ATOM  C62  0.4800  0.2187  0.5724
ATOM  C63  0.4796  0.1646  0.5157
ATOM  C64  0.4194  0.1310  0.4690
ATOM  C65  0.3507  0.1465  0.4748
ATOM  C66  0.3465  0.1986  0.5277
ATOM  C67  0.2791  0.2238  0.5380
END
 
ATMOD 27.11   Bicyclo[2.1.0]pentane      C5 H8
ATOM  C1   0.01  0.49 -1.47
ATOM  C2   0.0 0.0  0.0
ATOM  C3   1.54  0.0 0.0
ATOM  C4   2.23  1.31 -0.36
ATOM  C5   1.55  0.49 -1.45
END
 
ATMOD 27.21   Bicyclo[2.2.0]hexane      C6 H10
ATOM  C1   2.0  2.52  2.23
ATOM  C2   2.22  2.32  3.75
ATOM  C3   3.72  2.64  3.57
ATOM  C4   3.39  3.19  2.13
ATOM  C5   4.57  2.36  1.59
ATOM  C6   4.63  1.58  2.92
END
 
ATMOD 27.22   Bicyclo[3.1.0]hexane      C6 H10
ATOM  C1   2.3  0.24  0.72
ATOM  C2   0.88  0.15  1.25
ATOM  C3   0.0 0.0  0.0
ATOM  C4   0.73  0.83 -1.07
ATOM  C5   2.21  0.66 -0.75
ATOM  C6   2.82  1.6  0.28
END
 
ATMOD 27.31   Bicyclo[3.2.0]heptane     C7 H12
ATOM  C1   1.92 -0.35  1.47
ATOM  C2   0.66 -0.88  2.16
ATOM  C3   -0.37 -1.05  1.03
ATOM  C4   -0.01  0.05  0.03
ATOM  C5   1.52  0.0 0.01
ATOM  C6   2.26  1.15  1.67
ATOM  C7   2.29  1.33  0.14
END
 
ATMOD 27.32 DiMe-Bicyclo[-  MCELL 7.244 9.4055 19.5824 90. 90. 90.
REMARK dimethyl Bicyclo[4.1.0]heptane
ATOM C5    0.59790  0.02285  0.38216
ATOM C6    0.49196  -0.10034  0.41358
ATOM C7    0.48067  -0.22519  0.36561
ATOM C8    0.67082  -0.28484  0.34589
ATOM C9    0.82303  -0.17926  0.34220
ATOM H9    0.93400  -0.17200  0.35590
ATOM C10   0.78690  -0.02482  0.36010
ATOM H10   0.89080  0.02470  0.38260
ATOM C11   0.84160  -0.06580  0.28838
ATOM C12   1.03399  -0.02217  0.26614
ATOM C13   0.69621  -0.05757  0.23231
END
 
ATMOD 27.41   Bicyclo[3.3.0]octane      C8 H14
ATOM  C1   1.49 -0.40 -1.44
ATOM  C2   0.25  0.44 -1.79
ATOM  C3   -0.83 -0.08 -0.83
ATOM  C4   -0.05 -0.26  0.48
ATOM  C5   1.28 -0.88  0.02
ATOM  C6   2.84  0.33 -1.46
ATOM  C7   2.54 -0.45  0.79
ATOM  C8   3.61 -0.32 -0.3
END
 
ATMOD 27.45 Benzocyclobutane MCELL 11.915 19.228 8.05 90. 99.1 90.
REMARK Acta Cryst (1993), C49, 1380
ATOM  C1   0.3214  0.62365  0.3673
ATOM  C2   0.4015  0.67465  0.4199
ATOM  C3   0.3663  0.72562  0.5236
ATOM  C4   0.2591  0.72509  0.5702
ATOM  C5   0.1792  0.67408  0.5159
ATOM  C6   0.2146  0.62352  0.4129
ATOM  C7   0.1759  0.55791  0.3139
ATOM  C8   0.3006  0.55472  0.2731
END
 
ATMOD 27.51   cis-Hydrindane   C9 H16
ATOM  C1   -3.83 -0.92  0.71
ATOM  C2   -3.58  0.08 -0.43
ATOM  C3   -2.1  0.08 -0.84
ATOM  C4   -1.14  0.29  0.34
ATOM  C5   -1.46 -0.6  1.56
ATOM  C6   -2.95 -0.58  1.92
ATOM  C7   -1.1  1.71  0.93
ATOM  C8   -0.59  0.02  2.66
ATOM  C9   -0.59  1.54  2.37
END
 
ATMOD 27.52   trans-Hydrindane    C9 H16
ATOM  C1   -3.91 -0.83  0.7
ATOM  C2   -3.46  0.01 -0.51
ATOM  C3   -1.96 -0.18 -0.82
ATOM  C4   -1.15  0.12  0.44
ATOM  C5   -1.58 -0.81  1.59
ATOM  C6   -3.05 -0.58  1.94
ATOM  C7   -0.53 -0.5  2.66
ATOM  C8   0.36 -0.13  0.38
ATOM  C9   0.77 -0.26  1.86
END
 
ATMOD 27.53   Indane = Benzocyclopentane    C9 H10
ATOM  C1   1.42 -1.17 -0.15
ATOM  C2   2.18  0.11  0.25
ATOM  C3   1.29  1.31 -0.16
ATOM  C4   -1.3  1.35 -0.01
ATOM  C5   -2.47  0.57  0.07
ATOM  C6   -2.40 -0.82  0.08
ATOM  C7   -1.16 -1.48  0.0
ATOM  C8   0.0 -0.70 -0.08
ATOM  C9   -0.07  0.70 -0.08
END
 
ATMOD 27.55  Indan-1-on MCELL 18.805 6.318 9.988 90. 112.41 90.
REMARK Acta Cryst (1993), C49, 1104
ATOM  C1   0.0842  0.8266  -0.1968
ATOM  C2   0.1292  1.0160  -0.2199
ATOM  C3   0.1508  1.1503  -0.0808
ATOM  C4   0.1283  1.0161  0.0217
ATOM  C5   0.1391  1.0570  0.1646
ATOM  C6   0.1115  0.9129  0.2374
ATOM  C7   0.0748  0.7295  0.1711
ATOM  C8   0.0631  0.6867  0.0288
ATOM  C9   0.0900  0.8330  -0.0446
ATOM  O1   0.0498  0.6981  -0.2885
END
 
ATMOD 27.56 Acylindanone MCELL 7.298 16.0475 7.9701 90. 108.289 90.
REMARK 2-(1-hydroxyethylidene)indan-1-one = 2-acylidan-1-one : H-bond !
REMARK Garcia, Enas and Fronczek, Acta Cryst. (1993), C49, 1823-1824
ATOM  O1   0.2873 -0.09367  0.5641
ATOM  O2   0.5932 -0.18533  0.6025
ATOM  C1   0.4041 -0.04253  0.6606
ATOM  C2   0.3568  0.03807  0.7242
ATOM  C3   0.1789  0.07667  0.6942
ATOM  C4   0.1736  0.1528  0.7720
ATOM  C5   0.3423  0.1893  0.8773
ATOM  C6   0.5194  0.1513  0.9074
ATOM  C7   0.5267  0.07473  0.8297
ATOM  C8   0.6991  0.02053  0.8412
ATOM  C9   0.6090 -0.05352  0.7305
ATOM  C10   0.6966 -0.12438  0.7019
ATOM  C11   0.9062 -0.1414  0.7745
END
 
ATMOD 27.57   Indene        C9 H8
ATOM  C1   1.57 -1.2  0.01
ATOM  C2   2.35  0.1  0.01
ATOM  C3   1.59  1.21  0.0
ATOM  C4   -0.99  1.52 -0.01
ATOM  C5   -2.21  0.82 -0.01
ATOM  C6   -2.23 -0.58 -0.01
ATOM  C7   -1.02 -1.32  0.0
ATOM  C8   0.18 -0.63  0.0
ATOM  C9   0.18  0.78  0.0
END
 
ATMOD 27.61 Tetralin   C10 H12
REMARK Tetralin = Tetrahydronaphthalene
ATOM  C1   -2.45 -0.23  1.4
ATOM  C2   -2.45  0.14  0.04
ATOM  C3   -1.23  0.25 -0.64
ATOM  C4   0.0 0.0  0.0
ATOM  C5   0.0 -0.37  1.36
ATOM  C6   -1.23 -0.47  2.05
ATOM  C7   1.28  0.13 -0.78
ATOM  C8   1.28 -0.65  2.11
ATOM  C9   2.47 -0.55 -0.09
ATOM  C10  2.53 -0.12  1.38
END
 
ATMOD 28.21 cis-anti-cis-Perhydroanthracene  C14 H24
ATOM  C1   2.65 -1.15  0.61
ATOM  C2   3.41  0.11  1.04
ATOM  C3   3.38  1.17 -0.08
ATOM  C4   1.93  1.50 -0.47
ATOM  C5   -0.27  0.53 -1.35
ATOM  C6   -2.65  1.15 -0.62
ATOM  C7   -3.41 -0.11 -1.04
ATOM  C8   -3.38 -1.16  0.08
ATOM  C9   -1.94 -1.5  0.47
ATOM  C10  0.27 -0.54  1.34
ATOM  C11  1.20 -0.87  0.16
ATOM  C12  1.17  0.23 -0.92
ATOM  C13  -1.2  0.86 -0.17
ATOM  C14  -1.17 -0.23  0.91
END
 
ATMOD 28.22  cis-syn-cis-Perhydroanthracene  C14 H24
ATOM  C1   11.13 -8.01  5.36
ATOM  C2   11.81 -6.64  5.46
ATOM  C3   11.66 -5.86  4.15
ATOM  C4   10.18 -5.72  3.77
ATOM  C5   8.02 -6.99  3.25
ATOM  C6   5.63 -6.37  3.96
ATOM  C7   4.95 -7.74  3.87
ATOM  C8   5.10 -8.52  5.18
ATOM  C9   6.58 -8.67  5.56
ATOM  C10  8.75 -7.4  6.07
ATOM  C11  9.65 -7.93  4.94
ATOM  C12  9.50 -7.09  3.66
ATOM  C13  7.11 -6.47  4.38
ATOM  C14  7.27 -7.29  5.67
END
 
ATMOD 28.23 cis-trans-Perhydroanthracene  C14 H24
ATOM  C1   2.59 -0.29  1.27
ATOM  C2   3.62 -0.79  0.25
ATOM  C3   3.57  0.04 -1.03
ATOM  C4   2.15  0.04 -1.63
ATOM  C5   -0.3  0.55 -1.21
ATOM  C6   -2.76  1.11 -0.77
ATOM  C7   -3.38 -0.29 -0.92
ATOM  C8   -3.35 -1.04  0.41
ATOM  C9   -1.92 -1.13  0.96
ATOM  C10  0.13  0.21  1.69
ATOM  C11  1.17 -0.29  0.67
ATOM  C12  1.12  0.55 -0.61
ATOM  C13  -1.33  1.07 -0.19
ATOM  C14  -1.3  0.26  1.12
END
 
ATMOD 28.24 trans-anti-trans-Perhydroanthracene  C14 H 24
ATOM  C1   2.10 -1.67  1.17
ATOM  C2   3.48 -1.57  0.51
ATOM  C3   3.86 -0.1  0.26
ATOM  C4   2.8  0.57 -0.63
ATOM  C5   0.35  1.10 -0.98
ATOM  C6   -2.12  1.49 -1.35
ATOM  C7   -3.55  0.96 -1.17
ATOM  C8   -3.8  0.62  0.3
ATOM  C9   -2.79 -0.42  0.79
ATOM  C10  -0.34 -1.03  1.05
ATOM  C11  1.02 -0.98  0.32
ATOM  C12  1.39  0.47 -0.02
ATOM  C13  -1.06  0.50 -0.84
ATOM  C14  -1.34  0.06  0.6
END
 
ATMOD 28.25 trans-syn-trans-Perhydroanthracene  C14 H24
ATOM  C1   -2.90 -0.34 -0.29
ATOM  C2   -3.58 -1.38  0.62
ATOM  C3   -3.03 -1.28  2.06
ATOM  C4   -1.51 -1.44  2.07
ATOM  C5   0.70 -0.56  1.17
ATOM  C6   2.91  0.33  0.28
ATOM  C7   3.58  1.38 -0.62
ATOM  C8   3.03  1.29 -2.05
ATOM  C9   1.5  1.45 -2.07
ATOM  C10  -0.7  0.55 -1.18
ATOM  C11  -1.37 -0.50 -0.27
ATOM  C12  -0.83 -0.4  1.16
ATOM  C13  1.38  0.49  0.27
ATOM  C14  0.83  0.40 -1.17
END
 
ATMOD 28.31   Phenanthrene      C14 H10
ATOM  C1   1.31 -1.37  0.02
ATOM  C2   2.49 -0.64  0.01
ATOM  C3   2.46  0.77 -0.01
ATOM  C4   1.24  1.43 -0.03
ATOM  C5   -1.24  1.41 -0.02
ATOM  C6   -2.42  0.73 -0.01
ATOM  C7   -3.70 -1.39  0.02
ATOM  C8   -3.75 -2.78  0.05
ATOM  C9   -2.55 -3.52  0.06
ATOM  C10  -1.32 -2.87  0.05
ATOM  C11  0.04 -0.73  0.01
ATOM  C12  0.02  0.69 -0.01
ATOM  C13  -2.45 -0.72  0.01
ATOM  C14  -1.23 -1.45  0.03
END
 
ATMOD 28.32 Dehydrophenanthrene MCELL 14.996 14.996 17.96 90. 90. 90.
REMARK ACNORT MODEL 2
ATOM   C1 0.83070 0.61700 0.80310
ATOM   C2 0.90930 0.66310 0.78700
ATOM   C3 0.98350 0.61770 0.76280
ATOM   C4 0.98000 0.52530 0.75390
ATOM   C5 0.90210 0.47880 0.76920
ATOM   C6 0.89470 0.37880 0.76010
ATOM   C7 0.85090 0.34040 0.82790
ATOM   C8 0.75970 0.37970 0.83530
ATOM   C9 0.68900 0.32530 0.85820
ATOM   C10  0.60610 0.36200 0.85920
ATOM   C11  0.59140 0.44960 0.84130
ATOM   C12  0.65820 0.50530 0.81810
ATOM   C13  0.74570 0.47000 0.81560
ATOM   C14  0.82530 0.52340 0.79570
END
 
ATMOD 28.41 Phenalene MCELL 4.535 20.4 13.49 90. 97. 90. C13H10 aromatic
REMARK Phenalene = Perinaphthene  SPGP: P21/c  REMARK  R=0.0690 RRFUA1
ATOM  C1   0.1172  -0.0747  0.0962
ATOM  C10  0.3357  -0.1063  0.3690
ATOM  C18  0.2603  -0.0666  0.1953
ATOM  C19  0.1930  -0.1112  0.2676
ATOM  C2   -0.0823  -0.1231  0.0719
ATOM  C20  -0.0157  -0.1624  0.2444
ATOM  C3   -0.1597  -0.1691  0.1456
ATOM  C4   -0.3687  -0.2198  0.1223
ATOM  C5   -0.4338  -0.2622  0.1959
ATOM  C6   -0.2939  -0.2577  0.2922
ATOM  C7   -0.0857  -0.2078  0.3172
ATOM  C8   0.0619  -0.2013  0.4169
ATOM  C9   0.2603  -0.1535  0.4419
END
 
ATMOD 29.31 Tetrahydrobenzoanthra- MCELL 9.193 29.53 5.994 90. 98.89 90.
REMARK Tetrahydrobenzoanthrachinone   SPGP: P21  R=0.0470   RRFVA1
ATOM  C11  0.05965  0.1250  0.05505
ATOM  C11  -0.08213  -0.03034  0.25252
ATOM  C111  0.1330  0.10629  -0.10602
ATOM  C112  -0.05851  -0.12515  0.20313
ATOM  C113  0.06412  0.03128  -0.01522
ATOM  C114  -0.0057  -0.04838  0.08867
ATOM  C115  -0.03331  -0.17637  0.18084
ATOM  C116  -0.23044  -0.13791  0.48944
ATOM  C117  -0.07807  -0.20301  0.37871
ATOM  C118  -0.2306  -0.18735  0.41889
ATOM  C12  0.01189  -0.09524  0.06987
ATOM  C13  -0.01364  0.04905  0.15332
ATOM  C14  0.07143  -0.01841  -0.05023
ATOM  C15  -0.01687  0.09597  0.18571
ATOM  C16  -0.09186  0.01796  0.2864
ATOM  C17  -0.15362  -0.06048  0.38131
ATOM  C18  -0.14453  -0.10792  0.35291
ATOM  C19  0.13776  0.05991  -0.14174
ATOM  O11  0.1405  -0.03357  -0.19921
ATOM  O12  -0.1638  0.03432  0.42967
END
 
ATMOD 29.41 Tetrahydrobenzoa- MCELL 9.315 11.162 7.657 108.42 93.98 98.9
REMARK Tetrahydrobenzoanthrone   d.a.: 32
REMARK 1,2,3,4,7,12-hexahydro-12-methylene-benz[a]anthracene
REMARK Gallucci et al., Acta Cryst. (1993), C49, 1868-1871
REMARK dihedral angle between the two wings of the mol. is 32.5 degr.
ATOM  C1   0.3927  0.2023  1.0374
ATOM  C2   0.5464  0.1718  1.0440
ATOM  C3   0.6579  0.2916  1.0719
ATOM  C4   0.6393  0.3373  0.9080
ATOM  C4a   0.4814  0.3288  0.8346
ATOM  C5   0.4558  0.3815  0.6951
ATOM  C6   0.3155  0.3740  0.6230
ATOM  C6a   0.1943  0.3178  0.6811
ATOM  C7   0.0410  0.3155  0.5975
ATOM  C7a  -0.0628  0.1969  0.5950
ATOM  C8   -0.1845  0.1432  0.4609
ATOM  C9   -0.2832  0.0391  0.4650
ATOM  C10  -0.2614 -0.0138  0.6030
ATOM  C11  -0.1414  0.0382  0.7369
ATOM  C11a -0.0418  0.1452  0.7362
ATOM  C12   0.0844  0.2080  0.8836
ATOM  C12a  0.2183  0.2666  0.8229
ATOM  C12b  0.3627  0.2692  0.8982
ATOM  C14   0.0704  0.2178  1.0587
END
 
ATMOD 30.31 Coronene MCELL 16.119 4.702 10.102 90. 110.9 90.
REMARK Fawcett and Trotter, Proc. R.Soc.Londen,A (1965) 289, p.366
ATOM  C1   -0.12010  -0.40790  0.03810
ATOM  C1B   0.12010  0.40790  -0.03810
ATOM  C2   -0.11220  -0.47880  0.17820
ATOM  C2B   0.11220  0.47880  -0.17820
ATOM  C3   -0.04970  -0.36000  0.29130
ATOM  C3B   0.04970  0.36000  -0.29130
ATOM  C4   0.01210  -0.16070  0.27860
ATOM  C4B   -0.01210  0.16070  -0.27860
ATOM  C5   0.07990  -0.03390  0.39410
ATOM  C5B   -0.07990  0.03390  -0.39410
ATOM  C6   0.13640  0.15550  0.37610
ATOM  C6B   -0.13640  -0.15550  -0.37610
ATOM  C7   -0.13390  -0.24440  -0.24100
ATOM  C7B   0.13390  0.24440  0.24100
ATOM  C8   -0.19090  -0.44900  -0.21670
ATOM  C8B   0.19090  0.44900  0.21670
ATOM  C9   -0.18430  -0.52860  -0.08470
ATOM  C9B   0.18430  0.52860  0.08470
ATOM  C10   -0.06060  -0.20290  0.01830
ATOM  C10B   0.06060  0.20290  -0.01830
ATOM  C11   0.00570  -0.08230  0.13800
ATOM  C11B  -0.00570  0.08230  -0.13800
ATOM  C12   -0.06660  -0.12100  -0.12060
ATOM  C12B   0.06660  0.12100  0.12060
END
 
ATMOD 31.01   Bicyclo[1.1.1]pentane      C5 H8
ATOM  C1   0.0 0.0  0.0
ATOM  C2   -0.03 -0.51  1.48
ATOM  C3   1.43  0.0 1.2
ATOM  C4   1.37 -0.74 -0.18
ATOM  C5   0.8  1.25  0.5
END
 
ATMOD 31.11   Bicyclo[2.1.1]hexane      C6 H10
ATOM  C1   2.46  3.82  3.05
ATOM  C2   2.44  3.34  4.52
ATOM  C3   3.95  3.44  4.81
ATOM  C4   4.37  4.8  4.21
ATOM  C5   3.97  4.05  2.91
ATOM  C6   4.62  2.8  3.56
END
 
ATMOD 31.21   Bicyclo[2.2.1]heptane = Norbornane   C7 H12
ATOM  C1   0.03 -0.12 -0.05
ATOM  C2   0.03 -0.66  1.4
ATOM  C3   1.45 -0.34  1.88
ATOM  C4   1.73  1.01  1.2
ATOM  C5   1.45  0.44 -0.2
ATOM  C6   2.45 -0.73 -0.27
ATOM  C7   2.45 -1.27  1.17
END
 
ATMOD 31.22 Norbornene MCELL 9.335 9.289 13.939 90. 92.71 90.
REMARK   Fragment CARBET JCryst  18 (1988) 785-790, olef.bdg. C5 = C6
ATOM   C1   .2119  .3586  .6721
ATOM   C2   .1937  .3593  .7844
ATOM   C3   .3043  .2413  .8207
ATOM   C4   .3689  .1908  .7240
ATOM   C5   .4529  .3149  .6855
ATOM   C6   .3596  .4147  .6551
ATOM   C7   .2342  .1971  .6562
END
 
ATMOD 31.23 Norbornene-spiro-   MCELL 6.418 11.851 19.172 90. 96.53 90.
REMARK   2-Norbornene-7-spirocyclopentane ?  Zeit. 201 (1993) 139-141
ATOM   C1   .4223  .9110  .6985
ATOM   C4   .3423  .9388  .7718
ATOM   C5   .5981  .8223  .7190
ATOM   C8   .2426  .8308  .7944
ATOM   C9   .5985  .8141  .8003
ATOM   C10   .5523  .9374  .8200
ATOM   C11   .5243  .9566  .8988
ATOM   C12   .7268  1.0067  .9320
ATOM   C13   .8686  1.0215  .8776
ATOM   C14   .7259  1.0223  .8086
ATOM   C15   .3951  .7578  .8114
END
 
ATMOD 31.251 Fused-Norbornane-p  MCELL 12.519 12.519 17.127 90. 90. 90.
REMARK Fused Norbornane-pentane   SPGP: P41212   R=0.0360  RRFPA1
ATOM  C1   0.0220  -0.0215  0.2038
ATOM  C2   -0.0938  -0.0595  0.1841
ATOM  C21  -0.1610  -0.0123  0.2507
ATOM  C3   -0.0910  -0.1796  0.2038
ATOM  C4   -0.1857  -0.2555  0.1848
ATOM  C41  -0.1754  -0.3397  0.2502
ATOM  C5   -0.2905  -0.2068  0.2095
ATOM  C32  -0.0912  -0.1797  0.2961
ATOM  C42  -0.1883  -0.2534  0.3150
ATOM  C52  -0.2912  -0.2050  0.2868
ATOM  C1F  0.0215  -0.0220  0.2962
ATOM  C22F  -0.0934  -0.0594  0.3161
END
 
ATMOD 31.252 Fused-Norbornane-p  MCELL 12.519 12.519 17.127 90. 90. 90.
REMARK  Fused Norbornane-pentane  SPGP: P41212  R=0.0360    RRFPA2
ATOM  C1   0.0220  -0.0215  0.2038
ATOM  C2   -0.0938  -0.0595  0.1841
ATOM  C21  -0.1610  -0.0123  0.2507
ATOM  C3   -0.0910  -0.1796  0.2038
ATOM  C22  0.0594  0.0934  0.1839
ATOM  C32  -0.0912  -0.1797  0.2961
ATOM  C1F  0.0215  -0.0220  0.2962
ATOM  C22F  -0.0934  -0.0594  0.3161
ATOM  C21F  0.0123  0.1610  0.2493
ATOM  C32F  0.1797  0.0912  0.2039
ATOM  C2F  0.0595  0.0938  0.3159
ATOM  C3F  0.1796  0.0910  0.2962
END
 
ATMOD 31.253 Fused-Norbornane-p  MCELL 9.778 9.882 10.096 75.4 68. 71.1
REMARK Fused Norbornane-pentane  SPGR P-1  R=0.0650  RRFPA3
ATOM  C1   0.32617  0.18489  0.17299
ATOM  C2   0.36709  0.31649  0.19359
ATOM  C4   0.35508  0.15475  0.40885
ATOM  C5   0.32032  0.07579  0.31498
ATOM  C6   0.15737  0.23706  0.17334
ATOM  C7   0.09201  0.34011  0.28583
ATOM  C8   0.21042  0.42084  0.26715
ATOM  C9   0.21947  0.40972  0.41922
ATOM  C11  0.14567  0.08067  0.38053
ATOM  C12  0.09061  0.10905  0.25312
ATOM  C13  0.08222  0.23089  0.43133
ATOM  C14  0.19725  0.25588  0.4867
END
 
ATMOD 31.254 Fused-Norbornane-p  MCELL 17.251 6.073 16.512 90. 92.24 90.
REMARK  Fused Norbornane-pentane  n SPGP: P21/c  R=0.0620  RRFPA4
ATOM  C1   0.2638  1.1758  0.4510
ATOM  C2   0.2940  0.9280  0.4503
ATOM  C3   0.3695  0.9329  0.4993
ATOM  C4   0.4031  1.1687  0.4882
ATOM  C5   0.3270  1.2931  0.5025
ATOM  C6   0.3074  1.2090  0.5877
ATOM  C7   0.3376  0.9571  0.5863
ATOM  C16  0.1537  1.0803  0.3717
ATOM  C17  0.1835  0.8266  0.3692
ATOM  C18  0.2728  0.8525  0.3628
ATOM  C19  0.2799  1.0635  0.3096
ATOM  C20  0.2299  1.2112  0.3647
END
 
ATMOD 31.26 BULAC  MCELL 10.800 12.794 18.344 90. 105.87  90.
REMARK   J. Crystallogr. Spectrosc. Res. (1991) 21, 223-228
REMARK   SPGR: P 21/n   R = 0.056
ATOM  C1     .16700  .35150  .13700
ATOM  C2     .31760  .34060  .16090
ATOM  C3     .36660  .43820  .20620
ATOM  C4     .33820  .42990  .27180
ATOM  C5     .26980  .32670  .27163
ATOM  C6     .13320  .33870  .21328
ATOM  C10    .12460  .46190  .11030
ATOM  C11    .04790  .50800  .15780
ATOM  C12    .05500  .43800  .22615
ATOM  C13    .33890  .26030  .22512
ATOM  O10    .14970  .50630  .05831
END
 
ATMOD 31.261 FENMET   MCELL 8.095 8.368 11.198 87.97 94.33 90.84
REMARK  J. Crystallogr. Spectrosc. Res. (1991) 21, 229-233
ATOM C1   0.31195  0.43471  0.22906
ATOM C2   0.29306  0.61614  0.19534
ATOM C3   0.12010  0.63395  0.13524
ATOM C4   0.01404  0.60982  0.21786
ATOM C5   0.11110  0.57611  0.33467
ATOM C6   0.19080  0.40709  0.32748
ATOM C7   0.29974  0.37377  0.44017
ATOM O8   0.46056  0.36182  0.41615
ATOM C9   0.48425  0.38554  0.29023
ATOM C10   0.24915  0.32680  0.12875
ATOM C11   0.14589  0.19682  0.18156
ATOM C12   0.07170  0.26521  0.29020
ATOM O12   0.27351  0.34911  0.02431
ATOM C13   0.26519  0.68219  0.31822
ATOM C30   0.04140  0.14028  0.38754
ATOM H21   0.37989  0.65898  0.15314
ATOM H31   0.09709  0.64668  0.05306
ATOM H41  -0.11102  0.60440  0.20072
ATOM H51   0.06076  0.58990  0.40562
ATOM H101 -0.02654  0.31031  0.26404
ATOM H111  0.06662  0.15394  0.12615
ATOM H112  0.22237  0.10632  0.20915
ATOM H131  0.35653  0.66457  0.37939
ATOM H132  0.24034  0.80088  0.30939
END
 
ATMOD 31.27 CARBET MCELL 9.335 9.289 13.939 90. 92.71 90.
REMARK   JCryst  18 (1988) 785-790
ATOM   C1   .2119  .3586  .6721
ATOM   C2   .1937  .3593  .7844
ATOM   C3   .2449  .4939  .8349
ATOM   C4   .3628  .4759  .8897
ATOM   C5   .4116  .3263  .8848
ATOM   O5   .5186  .2759  .9238
ATOM   C6   .3043  .2413  .8207
ATOM   C7   .3689  .1908  .7240
ATOM   C8   .4529  .3149  .6855
ATOM   C9   .3596  .4147  .6551
ATOM   C10   .2342  .1971  .6562
END
 
ATMOD 31.28 DIENON MCELL 19.885 8.448 10.517 90. 103.652 90.
REMARK   JCryst 18 (1988) 791-796
ATOM  C1   0.32853  0.72030  0.88091
ATOM  C2   0.35709  0.58383  0.97152
ATOM  C3   0.33825  0.58749  1.08544
ATOM  C4   0.29169  0.72448  1.08501
ATOM  C5   0.28566  0.81356  0.96112
ATOM  C6   0.31909  0.98287  0.97806
ATOM  C7   0.39331  0.96019  1.05959
ATOM  C8   0.42893  0.88150  0.98666
ATOM  C9   0.38331  0.84210  0.85654
ATOM  C10   0.33809  0.98984  0.84500
ATOM  O4   0.26354  0.75566  1.17256
ATOM  O10   0.32104  1.08307  0.75739
END
 
ATMOD 31.29 DOLS1  MCELL 7.298 8.7554 18.507 90. 93.47 90.
ATOM C1    0.62280  0.18456  0.19585
ATOM C2    0.67468  0.06996  0.25733
ATOM C3    0.78103  0.14541  0.32128
ATOM O31   0.93537  0.19737  0.31903
ATOM C4    0.66396  0.14452  0.38150
ATOM C5    0.50147  0.08100  0.36350
ATOM C6    0.48810  0.02595  0.28613
ATOM C7    0.34953  0.11607  0.23566
ATOM C8    0.35088  0.03781  0.16073
ATOM C9    0.53716  0.09001  0.13252
ATOM C10   0.45301  0.26337  0.22366
ATOM C11   0.34589  0.06563  0.41048
END
 
ATMOD 31.31 Fused-Norbornanes MCELL 11.899 12.685 15.502 90. 90. 90.
REMARK SPGP: P212121   R=0.0410    RRFPH1
ATOM  C5   0.3569  -0.1894  0.4102
ATOM  C6   0.3112  -0.07602  0.4204
ATOM  C7   0.3863  -0.0307  0.4918
ATOM  C8   0.3820  0.0886  0.5173
ATOM  C9   0.4746  0.09902  0.5837
ATOM  C18  0.4336  0.0496  0.6602
ATOM  C19  0.3163  0.0100  0.6368
ATOM  C20  0.3412  -0.0859  0.5759
ATOM  C21  0.2467  -0.1570  0.5405
ATOM  C22  0.3121  -0.2459  0.4943
ATOM  C24  0.1983  -0.0932  0.4655
ATOM  C25  0.2798  0.0993  0.5772
END
 
ATMOD 31.32 Fused-Norbornanes MCELL 10.706 7.259 7.394 90. 93.12 90.
REMARK SPGP: Pn    R=0.0374  RRFPK1   all single bonds
ATOM  C1   0.1912  0.5130  0.3317
ATOM  C2   0.0544  0.4743  0.2743
ATOM  C3   -0.0181  0.6375  0.3504
ATOM  C4   0.0869  0.7496  0.4489
ATOM  C41  0.1721  0.8450  0.3129
ATOM  C5   0.1202  0.9512  0.1434
ATOM  C6   0.2319  1.0447  0.0560
ATOM  C7   0.3044  0.8794  -0.0244
ATOM  C8   0.2275  0.7137  0.0240
ATOM  C81  0.2438  0.6819  0.2332
ATOM  C9   0.0941  0.7950  0.046
ATOM  C10  0.1750  0.5951  0.5212
END
 
ATMOD 31.331 Fused-Norbornanes MCELL 12.519 12.519 17.127 90. 90. 90.
REMARK SPGP: P41212  R=0.0360   RRFPK2   C5=C6
ATOM  C1   0.0220  -0.0215  0.2038
ATOM  C2   -0.0938  -0.0595  0.1841
ATOM  C21  -0.1610  -0.0123  0.2507
ATOM  C3   -0.0910  -0.1796  0.2038
ATOM  C4   -0.1857  -0.2555  0.1848
ATOM  C41  -0.1754  -0.3397  0.2502
ATOM  C5   -0.2905  -0.2068  0.2095
ATOM  C32  -0.0912  -0.1797  0.2961
ATOM  C42  -0.1883  -0.2534  0.3150
ATOM  C52  -0.2912  -0.2050  0.2868
ATOM  C1A  0.0215  -0.0220  0.2962
ATOM  C22  -0.0934  -0.0594  0.3161
END
 
ATMOD 31.332 Fused-Norborna- MCELL 9.601 11.104 13.027 63.69 63.94 74.07
REMARK Fused Norbornanes  SPGP: P-1  R=0.0480 RRFPK3  C3=C4
ATOM  C1   0.1648  0.1889  0.1650
ATOM  C2   0.2886  0.2906  0.1119
ATOM  C3   0.2752  0.2989  0.2313
ATOM  C4   0.2499  0.1501  0.3259
ATOM  C5   0.2573  0.0772  0.2456
ATOM  C6   0.4162  0.0776  0.1454
ATOM  C7   0.4336  0.2040  0.0664
ATOM  C8   0.4164  0.3286  0.2434
ATOM  C9   0.3439  0.3366  0.3703
ATOM  C10  0.3181  0.2118  0.4525
ATOM  C11  0.3748  0.1166  0.3832
ATOM  C12  0.5150  0.1911  0.2741
END
 
ATMOD 31.333 Fused-Norbornanes MCELL 18.123 13.509 12.073 90. 109.35 90.
REMARK SPGP: P21/c  R=0.0430  RRFPK4    C1=C2  C5=C6
ATOM  C1   0.4636  0.4789  0.2258
ATOM  C2   0.4091  0.4180  0.1164
ATOM  C3   0.3906  0.3197  0.1771
ATOM  C4   0.4355  0.3411  0.3132
ATOM  C41  0.5211  0.3387  0.3242
ATOM  C5   0.5947  0.2777  0.3724
ATOM  C6   0.6477  0.3393  0.4767
ATOM  C7   0.6671  0.4327  0.4166
ATOM  C8   0.6222  0.4156  0.2849
ATOM  C81  0.5368  0.4183  0.2735
ATOM  C9   0.6318  0.3023  0.2775
ATOM  C10  0.4224  0.4532  0.3150
END
 
ATMOD 31.341 Fused-N- MCELL 9.8991 12.3169 12.8885 118.471 91.603 91.089
REMARK Fused Norbornanes  SPGP: P-1  R=0.0520  RRFPJ2  all-single-bonds?
ATOM  C1   0.7596  0.3888  0.4322
ATOM  C2   0.9028  0.3458  0.4463
ATOM  C3   0.9686  0.3520  0.5603
ATOM  C4   0.8812  0.2885  0.6115
ATOM  C9   0.8800  0.1618  0.5313
ATOM  C10  0.9635  0.1470  0.4298
ATOM  C11  0.8954  0.2041  0.3582
ATOM  C12  0.7462  0.1808  0.3099
ATOM  C13  0.6453  0.2091  0.4050
ATOM  C18  0.6518  0.3371  0.4781
ATOM  C19  0.7315  0.2996  0.2984
ATOM  C20  1.0727  0.2499  0.4997
END
 
ATMOD 31.342 Fused-Norbornanes MCELL 6.405 11.662 20.241 90. 96.98 90.
REMARK SPGP: P21/c  R=0.0480  RRFPJ1   C3=C4
ATOM  C1   0.9122  0.1974  1.0320
ATOM  C2   0.7617  0.2407  0.9703
ATOM  C3   0.5390  0.2188  0.9908
ATOM  C4   0.5871  0.1727  1.0632
ATOM  C41  0.6941  0.2675  1.1051
ATOM  C5   0.6368  0.3735  1.1431
ATOM  C6   0.6030  0.4712  1.0914
ATOM  C7   0.8223  0.4909  1.0702
ATOM  C8   0.9612  0.4005  1.1112
ATOM  C81  0.8846  0.2835  1.0869
ATOM  C9   0.8584  0.4047  1.1764
ATOM  C10  0.7784  0.0985  1.0555
END
 
REMARK ATMOD 31.343 Fused-Norbornanes ??
 
ATMOD 31.41   Bicyclo[3.1.1]heptane     C7 H12
ATOM  C1   5.36  4.16  5.84
ATOM  C2   3.85  3.92  5.97
ATOM  C3   3.18  3.84  4.59
ATOM  C4   3.89  4.72  3.54
ATOM  C5   5.39  4.82  3.83
ATOM  C6   5.64  5.54  5.18
ATOM  C7   5.95  3.55  4.53
END
 
ATMOD 31.51   Bicyclo[2.2.2]octane      C8 H14
ATOM  C1   1.58  2.68  2.55
ATOM  C2   1.61  2.14  3.98
ATOM  C3   3.01  2.36  4.59
ATOM  C4   2.95  3.27  2.18
ATOM  C5   4.02  2.16  2.3
ATOM  C6   4.05  1.62  3.74
ATOM  C7   3.3  4.41  3.16
ATOM  C8   3.33  3.87  4.6
END
 
ATMOD 31.521 Dibenzobicycloctane  MCELL 12.573 9.451 8.3 92.91 96. 96.11
REMARK SPGP: P-1   R=0.0590   RRGKC2   bridge: single bond
REMARK bridge atoms are 1 and 2 but should be 7 and 8
ATOM  C1   0.7273  0.1417  0.9172
ATOM  C2   0.7823  0.1939  0.7717
ATOM  C3   0.7538  0.1502  0.60901
ATOM  C4   0.8134  0.20301  0.49301
ATOM  C5   0.9023  0.3054  0.53701
ATOM  C6   0.9299  0.3528  0.69701
ATOM  C7   0.8704  0.2951  0.8159
ATOM  C8   0.8928  0.3258  0.9980
ATOM  C9   0.9032  0.1868  1.0751
ATOM  C10  0.9913  0.1556  1.1745
ATOM  C11  0.9863  0.02501  1.24201
ATOM  C12  0.8952  -0.0732  1.20901
ATOM  C13  0.8092  -0.0426  1.1058
ATOM  C14  0.8132  0.0866  1.0360
ATOM  C17  0.6898  0.2796  1.0005
ATOM  C18  0.7937  0.3866  1.0615
END
 
ATMOD 31.522 Dibenzobicyclooct- MCELL 15.145 15.145 13.617 90. 90. 120.
REMARK SPGP: P63/m  R=0.0560  RRGKC1  -octane with aromatic bridge
REMARK bridge atoms are 1 and 2 but should be 7 and 8
ATOM  C1   0.8503  0.2434  0.7500
ATOM  C2   0.9128  0.2005  0.7500
ATOM  C3   1.0170  0.2620  0.7500
ATOM  C4   1.0611  0.3665  0.7500
ATOM  C5   0.9994  0.4100  0.7500
ATOM  C6   0.8269  0.4884  0.5805
ATOM  C7   0.8816  0.4818  0.6584
ATOM  C8   0.8786  0.5581  0.5058
ATOM  C9   0.9832  0.6205  0.5101
ATOM  C10  1.0381  0.6122  0.5872
ATOM  C11  0.9874  0.5422  0.6612
ATOM  C12  0.8396  0.4114  0.7500
ATOM  C13  0.8939  0.3479  0.7500
ATOM  C14  1.0364  0.5233  0.7500
ATOM  C7A  0.8816  0.4818  0.8416
ATOM  C1A  0.9874  0.5422  0.8388
END
 
ATMOD 31.523 Dibenzobicyclooct- MCELL 18.34 9.188 24.673 90. 96.41 90.
REMARK SPGP: I2/a   RRGKC3   -octane with bridge is C=C
REMARK bridge atoms are 1 and 2 but should be 7 and 8
ATOM  C1  0.16049  0.02402  0.5195
ATOM  C6  0.21819  -0.0303  0.5568
ATOM  C2  0.10229  0.12102  0.5291
ATOM  C5  0.22419  0.05902  0.6104
ATOM  C3  0.10819  0.18202  0.5821
ATOM  C4  0.16859  0.15502  0.6208
ATOM  C7  0.05489  0.28902  0.6035
ATOM  C14  0.16129  0.22902  0.6750
ATOM  C8  0.03019  0.21202  0.6556
ATOM  C15  0.09889  0.42302  0.6234
ATOM  C13  0.09009  0.17902  0.6932
ATOM  C16  0.15169  0.39102  0.6611
ATOM  C9  -0.03971  0.17702  0.6604
ATOM  C12  0.07619  0.10802  0.7390
ATOM  C10  -0.05291  0.10202  0.7090
ATOM  C11  0.0069  0.06702  0.74499
END
 
ATMOD 31.55   Bicyclo[3.2.1]octane      C8 H14
ATOM  C1   1.89  1.37 -1.7
ATOM  C2   0.71  0.64 -2.36
ATOM  C3   0.14 -0.46 -1.46
ATOM  C4   0.0 0.0  0.0
ATOM  C5   1.24  0.78  0.48
ATOM  C6   2.98  0.39 -1.21
ATOM  C7   2.55  0.0 0.22
ATOM  C8   1.42  2.02 -0.39
END
 
ATMOD 31.56 Tricycloctane MCELL 6.089 9.804 10.239 101.94 104.22 94.82
REMARK  TECY2  klopt de samenstelling ??
ATOM C7    0.26227  0.71474  1.06887  1.00000  3.69057
ATOM C8    0.09281  0.62654  1.10366  1.00000  1.62432
ATOM C9    0.32695  0.87459  1.14780  1.00000  3.26393
ATOM C10   0.55615  0.86428  1.10280  1.00000  3.86696
ATOM C11   0.75521  0.94039  1.22919  1.00000  4.90689
ATOM C12   0.66263  0.87913  1.33242  1.00000  3.83896
ATOM C13   0.40356  0.89857  1.31325  1.00000  4.17849
ATOM C14   0.35045  0.75445  1.36754  1.00000  9.64158
ATOM C15   0.61934  0.71474  1.27606  1.00000  4.08994
ATOM C16   0.51946  0.70081  1.11121  1.00000  3.68127
END
 
ATMOD 31.57 DELE8   MCELL 8.34 11.93 34.26 90. 90. 90.
REMARK   JCryst  20 (1990) 483-489
ATOM C1    0.30412  0.24162  0.30582
ATOM C2    0.44859  0.16698  0.31681
ATOM C3    0.49339  0.09057  0.28194
ATOM C4    0.37192  0.09175  0.24959
ATOM C5    0.19325  0.11465  0.25763
ATOM C6    0.16268  0.16217  0.29814
ATOM C7    0.32709  0.29647  0.26541
ATOM C8    0.29644  0.20103  0.23762
END
 
ATMOD 31.58   Cubane        C8 H8
ATOM  C1   0.0 0.0  0.0
ATOM  C2   0.05  1.46  0.53
ATOM  C3   1.54  1.28  0.91
ATOM  C4   1.50 -0.19  0.38
ATOM  C5   0.42  0.50 -1.41
ATOM  C6   0.47  1.96 -0.88
ATOM  C7   1.97  1.78 -0.5
ATOM  C8   1.92  0.31 -1.03
END
 
ATMOD 31.61   Bicyclo[3.2.2]nonane      C9 H16
ATOM  C1   1.96  1.35 -1.81
ATOM  C2   0.75  0.58 -2.38
ATOM  C3   0.12 -0.45 -1.44
ATOM  C4   -0.09  0.06  0.0
ATOM  C5   1.19  0.56  0.71
ATOM  C6   2.98  0.44 -1.11
ATOM  C7   2.47 -0.14  0.23
ATOM  C8   1.53  2.51 -0.88
ATOM  C9   1.37  2.07  0.58
END
 
ATMOD 31.64   Bicyclo[3.3.1]nonane      C9 H16
ATOM  C1   3.99  4.54  2.44
ATOM  C2   2.92  3.56  1.93
ATOM  C3   2.58  2.42  2.89
ATOM  C4   2.47  2.89  4.35
ATOM  C5   3.56  3.89  4.79
ATOM  C6   5.42  3.97  2.5
ATOM  C7   4.97  3.29  4.93
ATOM  C8   5.64  2.92  3.59
ATOM  C9   3.59  5.07  3.82
END
 
ATMOD 31.71   Bicyclo[3.3.2]decane     C10 H18
ATOM  C1   1.38  1.76 -1.22
ATOM  C2   0.2  0.77 -1.26
ATOM  C3   -0.19  0.01  0.01
ATOM  C4   -0.06  0.76  1.34
ATOM  C5   1.33  1.31  1.7
ATOM  C6   2.78  1.14 -1.04
ATOM  C7   2.53  0.36  1.44
ATOM  C8   2.91  0.02 -0.01
ATOM  C9   1.13  2.95 -0.28
ATOM  C10  1.58  2.73  1.16
END
 
ATMOD 31.74   Adamantane       C10 H16
ATOM  C1   -0.15  2.76 -4.96
ATOM  C2   -1.21  2.59 -6.07
ATOM  C3   -1.0  3.67 -7.14
ATOM  C4   0.4  3.53 -7.75
ATOM  C5   1.46  3.70 -6.64
ATOM  C6   1.25  2.62 -5.56
ATOM  C7   -0.3  4.15 -4.32
ATOM  C8   -1.15  5.06 -6.5
ATOM  C9   1.31  5.10 -6.0
ATOM  C10  -0.1  5.23 -5.4
END
 
ATMOD 31.75 NN=decane  MCELL 6.987 34.059 7.17 90. 90. 90.
REMARK  = TECY3
ATOM C1   -0.29262  0.08805  0.61047
ATOM C2   -0.37940  0.12466  0.50729
ATOM C3   -0.52869  0.11818  0.35948
ATOM C4   -0.42845  0.09341  0.18796
ATOM C5   -0.25923  0.11747  0.11948
ATOM C6   -0.10056  0.10345  0.17180
ATOM C7   -0.12129  0.06675  0.30639
ATOM C8   -0.33366  0.05420  0.25238
ATOM C9   -0.43701  0.03129  0.40536
ATOM C10   -0.42827  0.05346  0.60391
ATOM C11   -0.09227  0.07883  0.51086
ATOM N1   -0.32350  0.15758  0.57622
ATOM N2   -0.38641  0.19024  0.47485
END
 
ATMOD 31.79 Bicyclodecane MCELL 16.43 10.819 15.536 90. 105.52 90.
REMARK Acta Cryst (1993).C49,1201  Note:  C3-C4 aromatic
ATOM  C1   -0.0012  -0.1247  0.9107
ATOM  C2   -0.0950  -0.1623  0.8787
ATOM  C3   -0.12279 -0.2277  0.7888
ATOM  C4   -0.11065 -0.1758  0.7108
ATOM  C5   -0.07775 -0.0440  0.7096
ATOM  C6   0.01527 -0.0281  0.7673
ATOM  C7   0.06828 -0.1403  0.7578
ATOM  C8   0.09216 -0.2248  0.8235
ATOM  C9   0.0668  -0.2238  0.9119
ATOM  C10   0.0182  -0.0089  0.8649
END
 
ATMOD 31.80 Tricyclo[3.3.3]undecane   C11 H20
ATOM  C1   2.87  3.11  1.53
ATOM  C2   1.72  2.09  1.47
ATOM  C3   1.67  0.99  2.54
ATOM  C4   1.4  1.42  3.99
ATOM  C5   2.48  2.27  4.7
ATOM  C6   4.25  2.53  1.9
ATOM  C7   3.94  1.86  4.42
ATOM  C8   4.72  2.65  3.36
ATOM  C9   2.53  4.46  2.2
ATOM  C10  2.22  3.79  4.72
ATOM  C11  1.64  4.43  3.45
END
 
ATMOD 31.81 Tetracyclo-undecane MCELL 11.297 8.441 10.682 90. 113.98 90.
REMARK R31
ATOM C1    0.38439  0.53460  0.31362
ATOM C2    0.34028  0.35957  0.29364
ATOM C3    0.19349  0.33611  0.24709
ATOM C4    0.17673  0.41166  0.11057
ATOM C5    0.31047  0.33159  0.13832
ATOM C6    0.39025  0.44841  0.09950
ATOM C7    0.35830  0.58859  0.16852
ATOM C8    0.20879  0.59126  0.11362
ATOM C9    0.18691  0.69465  0.22040
ATOM C10   0.30290  0.64961  0.35579
ATOM O3    0.12777  0.38841  0.32910
ATOM O9    0.06289  0.66912  0.22633
ATOM C91   0.18690  0.86973  0.18658
ATOM H3    0.17231  0.22768  0.21816
END
 
ATMOD 31.83   Dodecahedrane      C20 H20
ATOM  C1   -2.28  3.02 -6.4
ATOM  C2   -2.97  4.39 -6.41
ATOM  C3   -4.47  4.17 -6.19
ATOM  C4   -4.71  2.66 -6.06
ATOM  C5   -3.36  1.95 -6.19
ATOM  C6   -1.67  2.79 -7.79
ATOM  C7   -1.97  4.03 -8.65
ATOM  C8   -2.77  5.01 -7.79
ATOM  C9   -4.15  5.18 -8.43
ATOM  C10  -5.2  4.66 -7.45
ATOM  C11  -5.89  3.45 -8.08
ATOM  C12  -5.59  2.22 -7.23
ATOM  C13  -4.79  1.24 -8.08
ATOM  C14  -3.41  1.07 -7.44
ATOM  C15  -2.36  1.59 -8.43
ATOM  C16  -2.85  3.58 -9.81
ATOM  C17  -4.2  4.29 -9.68
ATOM  C18  -5.28  3.23 -9.47
ATOM  C19  -4.6  1.86 -9.46
ATOM  C20  -3.1  2.08 -9.68
END
 
ATMOD 31.84 Pentacyclododecane MCELL 8.054 10.838 13. 90. 98.29 90.
REMARK SPGP: P21/n   R=0.0490   RRFPJ3  C1-C5 , C2-C6  bonds
ATOM  C1   0.4674  0.1523  0.8495
ATOM  C2   0.5808  0.0398  0.8594
ATOM  C3   0.7447  0.0887  0.9221
ATOM  C4   0.7612  0.2018  0.8525
ATOM  C5   0.7461  0.1463  0.7417
ATOM  C6   0.6217  0.0346  0.7460
ATOM  C7   0.4644  0.0728  0.6687
ATOM  C8   0.5399  0.1469  0.5859
ATOM  C9   0.6450  0.2348  0.6623
ATOM  C10  0.5177  0.2827  0.7300
ATOM  C11  0.3969  0.1727  0.7343
ATOM  C19  0.5888  0.2615  0.8451
END
 
ATMOD 31.86 Hexacyclododecane MCELL 9.399 11.09 15.92 90. 91.48 90.
REMARK SPGP: P21/c   R=0.0490 RRFPF1
ATOM  C1   -0.3030  0.7721  0.1850
ATOM  C2   -0.3313  0.8520  0.1034
ATOM  C3   -0.2267  0.7990  0.0359
ATOM  C4   -0.3075  0.6935  -0.048
ATOM  C5   -0.3398  0.6269  0.0776
ATOM  C6   -0.2178  0.6719  0.1443
ATOM  C7   -0.4450  0.7125  0.2027
ATOM  C8   -0.5517  0.8074  0.2295
ATOM  C9   -0.5841  0.8776  0.1467
ATOM  C10  -0.4866  0.8182  0.0827
ATOM  C11  -0.1093  0.7429  0.0921
ATOM  C12  -0.4783  0.6826  0.1110
END
 
ATMOD 31.88  Diamantane   C14 H20
ATOM  C1   1.19  0.85 -0.17
ATOM  C2   0.52  0.15 -1.37
ATOM  C3   -0.99  0.02 -1.09
ATOM  C4   -1.19 -0.85  0.17
ATOM  C5   -0.52 -0.15  1.37
ATOM  C6   0.99 -0.02  1.09
ATOM  C7   0.57  2.24  0.04
ATOM  C8   -1.61  1.41 -0.88
ATOM  C9   -1.14  1.25  1.58
ATOM  C10  -0.93  2.1  0.32
ATOM  C11  1.61 -1.41  0.88
ATOM  C12  1.14 -1.25 -1.58
ATOM  C13  -0.57 -2.24 -0.04
ATOM  C14  0.93 -2.10 -0.32
END
 
ATMOD 31.91   Buckminster-fullerene (C60)     C60
ATOM  C1   -0.47  0.59  6.6
ATOM  C2   -1.6  0.22  5.86
ATOM  C3   -2.32  1.21  5.11
ATOM  C4   -1.88  2.55  5.11
ATOM  C5   -0.72  2.92  5.86
ATOM  C6   -0.02  1.96  6.6
ATOM  C7   -1.88  3.3  3.88
ATOM  C8   0.0 3.91  5.11
ATOM  C9   -0.72  4.15  3.88
ATOM  C10  -2.32  2.71  2.69
ATOM  C11  -1.6  2.94  1.47
ATOM  C12  -0.47  3.77  1.47
ATOM  C13  -0.02  4.38  2.69
ATOM  C14  1.4  3.91  5.11
ATOM  C15  2.12  4.15  3.88
ATOM  C16  1.42  4.38  2.69
ATOM  C17  1.42  1.96  6.6
ATOM  C18  2.12  2.92  5.86
ATOM  C19  -2.76  0.6  3.88
ATOM  C20  -2.76  1.34  2.69
ATOM  C21  0.7  3.39  0.71
ATOM  C22  1.86  3.77  1.47
ATOM  C23  3.28  2.55  5.11
ATOM  C24  3.28  3.3  3.88
ATOM  C25  0.70 -0.26  6.6
ATOM  C26  1.86  0.59  6.6
ATOM  C27  -1.60 -1.0  5.1
ATOM  C28  -2.32 -0.77  3.88
ATOM  C29  -2.32  0.73  1.47
ATOM  C30  -1.6  1.72  0.71
ATOM  C31  -0.46  1.35 -0.03
ATOM  C32  0.7  2.20 -0.03
ATOM  C33  3.0  2.94  1.47
ATOM  C34  3.72  2.71  2.69
ATOM  C35  3.0  0.22  5.86
ATOM  C36  3.72  1.22  5.11
ATOM  C37  -0.46 -1.82  5.1
ATOM  C38  0.70 -1.44  5.86
ATOM  C39  -1.88 -1.36  2.69
ATOM  C40  -1.88 -0.6  1.46
ATOM  C41  1.86  1.35 -0.03
ATOM  C42  3.0  1.72  0.71
ATOM  C43  4.16  1.34  2.69
ATOM  C44  4.16  0.61  3.88
ATOM  C45  3.00 -1.0  5.1
ATOM  C46  1.86 -1.82  5.1
ATOM  C47  -0.02 -2.43  3.88
ATOM  C48  -0.72 -2.21  2.69
ATOM  C49  -0.72 -0.98  0.71
ATOM  C50  -0.02 -0.02 -0.03
ATOM  C51  1.42 -0.02 -0.03
ATOM  C52  3.72  0.73  1.47
ATOM  C53  3.72 -0.76  3.88
ATOM  C54  1.42 -2.43  3.88
ATOM  C55  0.0 -1.97  1.46
ATOM  C56  2.12 -0.98  0.71
ATOM  C57  3.28 -1.36  2.69
ATOM  C58  2.12 -2.2  2.69
ATOM  C59  1.40 -1.97  1.46
ATOM  C60  3.28 -0.6  1.47
END
 
ATMOD 32.21   Pyrrolidine       C4 H9 N
ATOM  N1   1.49 -0.17 -0.32
ATOM  C2   0.76  1.10 -0.17
ATOM  C3   -0.61  0.79  0.09
ATOM  C4   -0.73 -0.64  0.32
ATOM  C5   0.50 -1.25 -0.2
ATOM  H1   2.47 -0.28 -0.47
END
 
ATMOD 32.31   Pyrrole       C4 H5 N
ATOM  N1   0.04 -1.18  0.0
ATOM  C2   1.15 -0.3  0.0
ATOM  C3   0.68  0.96  0.0
ATOM  C4   -0.76  0.94  0.0
ATOM  C5   -1.12 -0.36  0.0
ATOM  H1   0.09 -2.17  0.0
END
 
ATMOD 32.41   Imidazolidine      C3 H8 N2
ATOM  N1   1.2  0.13 -0.24
ATOM  C2   0.31  1.26 -0.22
ATOM  N3   -0.99  0.71  0.1
ATOM  C4   -0.96 -0.73  0.07
ATOM  C5   0.53 -1.06  0.26
ATOM  H1   2.12  0.16 -0.54
ATOM  H3   -1.78  1.24  0.3
END
 
ATMOD 32.43 N-oxyimidazol- MCELL 6.0746 6.7622 14.1696 90. 94.083 90.
REMARK ATOX = ATOXYL   N-O = 1.2 angstr.
ATOM O1   0.01664  -0.60556  -0.24588
ATOM N1   -0.04574  -0.48544  -0.18444
ATOM C5   -0.13597  -0.54986  -0.09566
ATOM C4   -0.17747  -0.34606  -0.05574
ATOM N3   -0.13815  -0.20132  -0.10902
ATOM C2   -0.05802  -0.26797  -0.19801
ATOM C6   -0.25267  -0.30879  0.04301
ATOM C61  -0.05828  -0.23746  0.10644
ATOM C62  -0.43705  -0.15559  0.03865
ATOM O63  -0.33120  -0.48979  0.07749
END
 
ATMOD 32.51  Imidazole       C3 H4 N2
ATOM  N1   0.94 -0.21 -0.14
ATOM  C2   0.56  1.08 -0.04
ATOM  N3   -0.74  1.2  0.16
ATOM  C4   -1.22 -0.09  0.18
ATOM  C5   -0.19 -0.97  0.0
ATOM  H1   1.83 -0.55 -0.32
ATOM  H2   1.23  1.88 -0.12
ATOM  H4   -2.24 -0.31  0.32
ATOM  H5   -0.18 -2.02 -0.06
END
 
ATMOD 32.52 Imidazolylder.- MCELL 14.619 14.587 12.024 90. 108.66 90.
REMARK   Aminocyanoaminoimidazolylamino?
REMARK   ActaC  C49 (1993) 1695-1696
ATOM   N1   .3332  .0345  .1326
ATOM   C2   .3523  .0062  .2462
ATOM   N3   .2755  -.0239  .2654
ATOM   C4   .2023  -.0136  .1587
ATOM   C5   .2366  .0229  .0749
ATOM   N6   .3978  .0794  .0880
ATOM   C7   .1046  -.0365  .1438
ATOM   N8   .0256  -.0534  .1297
ATOM   N9   .1951  .0493  -.0370
END
 
ATMOD 32.53 Imidazolium-ion  MCELL 7.0417 9.5341 25.411 90. 90. 90.
REMARK atom 1i --> atom i !!    HELMA ==> HELMB
ATOM N1   0.13281  0.40306  0.34075
ATOM C2   0.16654  0.46338  0.29395
ATOM H2   0.29200  0.51900  0.28220
ATOM N3   0.01753  0.44299  0.26320
ATOM C4   -0.11321  0.36769  0.28951
ATOM C5   -0.04667  0.34262  0.33891
ATOM C6   0.25292  0.39689  0.38613
ATOM C7   0.42834  0.43126  0.38420
ATOM C8   0.00406  0.48587  0.20857
END
 
ATMOD 32.54 Imidazolium-ion MCELL 7.0417 9.5341 25.411 90. 90. 90.
REMARK HELMA
ATOM N1    0.60376  0.40536  0.00171
ATOM C2    0.58234  0.50990  0.03509
ATOM H2    0.57180  0.61890  0.02870
ATOM N3    0.56351  0.45969  0.08308
ATOM C4    0.57416  0.31394  0.08009
ATOM C5    0.60006  0.27924  0.02898
ATOM C6    0.62572  0.42423  -0.05442
ATOM C7    0.62285  0.32196  -0.08825
ATOM C8    0.54021  0.54072  0.13106
END
 
ATMOD 32.61   Pyrazole       C3 H4 N2
ATOM  N1   0.98 -0.71  0.09
ATOM  N2   1.29  0.6  0.06
ATOM  C3   0.12  1.20 -0.04
ATOM  C4   -0.92  0.31 -0.08
ATOM  C5   -0.34 -0.91  0.02
ATOM  H1   1.64 -1.42  0.16
ATOM  H3   0.0 2.24 -0.09
ATOM  H4   -1.94  0.53 -0.16
ATOM  H5   -0.83 -1.84  0.04
END
 
ATMOD 32.62 Pyrazole-der- MCELL 14.491 5.969 11.725 90. 96.39 90.
REMARK   Jcryst  20 (1993) 233-244
ATOM   N1   .2226  .4363  .1611
ATOM   N2   .2683  .2363  .1707
ATOM   C3   .3538  .2859  .1501
ATOM   C4   .3611  .5135  .1259
ATOM   C5   .2761  .6068  .1349
ATOM   N6   .4429  .6304  .1040
ATOM   C9   .1281  .4460  .1916
ATOM   H3   .4020  .180   .167
ATOM   H5   .2544  .753   .121
END
 
ATMOD 32.81   1,2,4-Triazole      C2 H3 N3
ATOM  N1   1.02 -0.19  0.0
ATOM  N2   0.52  1.11  0.0
ATOM  C3   -0.82  1.02  0.0
ATOM  N4   -1.19 -0.3  0.0
ATOM  C5   -0.04 -0.99  0.0
ATOM  H1   1.96 -0.45  0.0
ATOM  H3   -1.48  1.83  0.0
ATOM  H5   0.02 -2.03  0.0
END
 
ATMOD 33.31 Dihydropyridine MCELL 13.216 7.98 10.97 90. 102.39 90.
REMARK Ogawa et al., Acta Cryst. (1993), C49, 1700-1702
REMARK J.S.: Parameters of hydrogen on N1 not given in the paper
ATOM  N1   -0.3304  0.0019  0.0489
ATOM  C2   -0.2535  0.1029  0.1163
ATOM  C3   -0.2147  0.0650  0.2379
ATOM  C4   -0.2642 -0.0735  0.3013
ATOM  C5   -0.3164 -0.2020  0.2068
ATOM  C6   -0.3523 -0.1557  0.0863
END
 
ATMOD 33.51   1,3,5-Triazine (flat)     C3 H3 N3
ATOM  N1   1.17 -0.73  0.01
ATOM  C2   1.14  0.59  0.0
ATOM  N3   0.06  1.37 -0.02
ATOM  C4   -1.09  0.69  0.0
ATOM  N5   -1.22 -0.64  0.0
ATOM  C6   -0.05 -1.28 -0.01
ATOM  H2   2.07  1.08  0.01
ATOM  H4   -1.97  1.25  0.02
ATOM  H6   -0.10 -2.33 -0.03
END
 
ATMOD 33.52 Trioxotriazine MCELL 4.932 13.411 11.693 90. 108.66 90.
REMARK SPGP: P21  R=0.0430  RRGLD1
ATOM  C2  0.7624  0.2176  -0.2403
ATOM  C4  1.1094  0.3380  -0.1219
ATOM  C6  1.2309  0.1631  -0.1153
ATOM  N1  0.9626  0.1448  -0.1958
ATOM  N3  0.8536  0.3145  -0.2015
ATOM  N5  1.2963  0.2603  -0.0816
ATOM  O2   0.5270  0.2008  -0.3102
ATOM  O4   1.1759  0.4235  -0.0862
ATOM  O6   1.4059  0.0969  -0.0789
END
 
ATMOD 35.11   Indole       C8 H7 N
ATOM  N1   1.67 -0.95 -0.15
ATOM  C2   2.43  0.2  0.02
ATOM  C3   1.58  1.24  0.08
ATOM  C4   -1.03  1.32  0.09
ATOM  C5   -2.11  0.49  0.08
ATOM  C6   -1.98 -0.89 -0.02
ATOM  C7   -0.76 -1.50 -0.09
ATOM  C8   0.34 -0.66 -0.08
ATOM  C9   0.25  0.73  0.04
ATOM  H1   1.99 -1.73 -0.28
END
 
ATMOD 35.21   2H-Isoindole      C8 H7 N
ATOM  C1   1.65 -1.13  0.02
ATOM  N2   2.44  0.02 -0.12
ATOM  C3   1.67  1.15 -0.14
ATOM  C4   -0.86  1.45  0.02
ATOM  C5   -2.01  0.72  0.15
ATOM  C6   -2.02 -0.74  0.23
ATOM  C7   -0.88 -1.45  0.2
ATOM  C8   0.33 -0.72  0.07
ATOM  C9   0.35  0.73 -0.03
ATOM  H2   2.95 -0.03 -0.96
END
 
ATMOD 35.22 STRIAN MCELL 7.9414 23.9439 8.7542 90. 94.846 90.
ATOM C1   0.15250  0.21799  0.28859
ATOM O1   0.21612  0.26300  0.27273
ATOM N2   0.13396  0.19282  0.43166
ATOM C3   0.04671  0.14152  0.41430
ATOM O3   0.00451  0.11378  0.51890
ATOM C3A   0.01875  0.13242  0.24810
ATOM C4   -0.05505  0.08790  0.16708
ATOM C5   -0.06431  0.09110  0.00814
ATOM C6   -0.00564  0.13681  -0.06591
ATOM C7   0.06692  0.18151  0.01444
ATOM C7A   0.07927  0.17823  0.17200
ATOM C8   0.09383  0.26880  0.61100
ATOM C9   0.18434  0.21764  0.57518
ATOM C10   0.30260  0.19430  0.67167
END
 
ATMOD 35.31   Benzimidazole      C7 H6 N2
ATOM  N1   1.85 -0.76  0.02
ATOM  C2   2.45  0.42 -0.22
ATOM  N3   1.61  1.42 -0.35
ATOM  C4   -0.91  1.43 -0.18
ATOM  C5   -2.0  0.6  0.03
ATOM  C6   -1.83 -0.77  0.24
ATOM  C7   -0.59 -1.37  0.25
ATOM  C8   0.50 -0.52  0.05
ATOM  C9   0.35  0.84 -0.18
ATOM  H1   2.24 -1.51  0.12
ATOM  H2   3.49  0.53 -0.3
END
 
ATMOD 35.51 Imidazotriazepine MCELL 12.314 10.274 14.422 90. 90. 90.
REMARK   ActaC  C49 (1993) 1693-1694
ATOM   N1   .4144  .6194  .4940
ATOM   C2   .3289  .5518  .4804
ATOM   C3   .2527  .5054  .5536
ATOM   C4   .3022  .4080  .6194
ATOM   N5   .3875  .4530  .6709
ATOM   C6   .4718  .6540  .7345
ATOM   N7   .5101  .7700  .6979
ATOM   C8   .4893  .7630  .6101
ATOM   N9   .4393  .6492  .5868
ATOM   C10   .4272  .5784  .6664
ATOM   O12   .2711  .2972  .6274
ATOM   C13   .4789  .6207  .8299
ATOM   N14   .4919  .5893  .9058
END
 
ATMOD 36.21 Oxohydroacridine MCELL 7.373 11.266 20.925 90. 94.59 90.
REMARK SPGP: P21/c   R=0.0780  RRFGA1
ATOM  O9   -0.35501  0.5011  0.8643
ATOM  N10  -0.23801  0.3734  1.0449
ATOM  C1   -0.24901  0.66601  0.9649
ATOM  C2   -0.19302  0.73601  1.0153
ATOM  C3   -0.14902  0.68801  1.0750
ATOM  C41  -0.22401  0.4945  1.0346
ATOM  C4   -0.16401  0.56901  1.0862
ATOM  C5   -0.29601  0.1718  1.0107
ATOM  C51  -0.29001  0.2949  0.9962
ATOM  C6   -0.34401  0.0962  0.9602
ATOM  C7   -0.38402  0.13601  0.8973
ATOM  C8   -0.37902  0.25501  0.8841
ATOM  C81  -0.33201  0.33701  0.9345
ATOM  C91  -0.26701  0.54201  0.9734
ATOM  C9   -0.32001  0.46401  0.9197
END
 
ATMOD 36.31 Naphthalimide MCELL 12.548 8.957 14.829 90. 105.95 90.
REMARK SPGP: P21/c  R=0.0290  RRFUB1
ATOM  O1   0.9223  0.8015  0.3037
ATOM  O2   0.7405  0.3636  0.2453
ATOM  N1   0.8360  0.5802  0.2693
ATOM  C1   1.0218  0.5887  0.3771
ATOM  C2   1.1164  0.6693  0.4210
ATOM  C3   1.2082  0.5954  0.4791
ATOM  C4   1.2063  0.4441  0.4937
ATOM  C5   1.1101  0.3581  0.4483
ATOM  C6   1.1058  0.2005  0.4592
ATOM  C7   1.0139  0.1241  0.4109
ATOM  C8   0.9205  0.1964  0.3536
ATOM  C9   0.9220  0.3501  0.3427
ATOM  C10  1.0177  0.4347  0.3895
ATOM  C11  0.9259  0.6672  0.3160
ATOM  C12  0.8255  0.4247  0.2818
END
 
ATMOD 36.32 Ergolin-fragment MCELL 28.23 10.271 7.311 90. 90. 90.
REMARK   Z.Krist. 206  (1993) 183-200  ( No H-coords)
ATOM   N1   -.0242  .0815  -.1169
ATOM   C2   .0116  .1149  -.2564
ATOM   C3   .0558  .1432  -.1364
ATOM   C4   .0939  .2338  -.2062
ATOM   C5   .1267  .2673  -.0448
ATOM   C10   .1002  .3449  .1039
ATOM   C11   .0524  .2829  .1518
ATOM   C12   .0241  .3230  .2969
ATOM   C13  -.0222  .2771  .3133
ATOM   C14  -.0419  .1941  .1832
ATOM   C15  -.0139  .1555  .0392
ATOM   C16   .0334  .1958  .0320
ATOM   C21   .0176  .0123  -.3993
END
 
ATMOD 36.411 Dibenzoazacyclohep- MCELL 19.023 16.842 9.078 90. 90. 90.
REMARK Dibenzoazacycloheptadiene SPGP: Pbca  R=0.0490 RRFZA1
REMARK  fold line N-C
ATOM  N5   0.0350  0.0689  0.7039
ATOM  C51  -0.0256  0.1078  0.7607
ATOM  C6   -0.0694  0.0753  0.8684
ATOM  C7   -0.1302  0.1140  0.9104
ATOM  C8   -0.1488  0.1850  0.8481
ATOM  C9   -0.1060  0.2167  0.7402
ATOM  C91  -0.0444  0.1801  0.6961
ATOM  C10  0.037  0.2154  0.5822
ATOM  C101  0.0700  0.2428  0.6575
ATOM  C11  0.0872  0.3236  0.6551
ATOM  C12  0.1441  0.3524  0.7286
ATOM  C13  0.1865  0.3012  0.8075
ATOM  C14  0.1703  0.2214  0.8101
ATOM  C141  0.1129  0.1909  0.7358
ATOM  C142  0.1045  0.1008  0.7401
END
 
ATMOD 36.412 Dibenzoazacycloh- MCELL 15.276 16.513 11.716 90. 112.55 90.
REMARK Dibenzoazacycloheptadiene  SPGP: P21/n  R=0.0630 RRFZA2
REMARK  fold line C-C
ATOM  N1   -0.1915  0.6183  0.0971
ATOM  C11  -0.1665  0.5698  0.4051
ATOM  C10  -0.1408  0.6004  0.5241
ATOM  C9   -0.0714  0.6592  0.5657
ATOM  C8   -0.0282  0.6884  0.4888
ATOM  C7   -0.0537  0.6577  0.3708
ATOM  C6   -0.0141  0.6870  0.2779
ATOM  C5   -0.0916  0.7373  0.1814
ATOM  C4   -0.0818  0.8208  0.1779
ATOM  C3   -0.1531  0.8710  0.1029
ATOM  C2   -0.2398  0.8363  0.0339
ATOM  C1   -0.2532  0.7533  0.0349
ATOM  C28  -0.1784  0.7032  0.1032
ATOM  C13  -0.1385  0.5606  0.2034
ATOM  C12  -0.1227  0.5967  0.3289
END
 
ATMOD 36.51 BEWIJS MCELL 7.898 12.535 13.781 90. 90.04 90.
ATOM C1   -0.07465  -0.17406  0.09738
ATOM O5   0.27853  -0.15197  0.15537
ATOM N6   0.14996  -0.17375  0.22844
ATOM C7   0.23874  -0.23933  0.30077
ATOM C8   0.32944  -0.33514  0.25876
ATOM C8A   0.21219  -0.38988  0.18994
ATOM C8B   0.22325  -0.49401  0.14787
ATOM C9   0.34174  -0.57772  0.15227
ATOM C10   0.30836  -0.66995  0.10415
ATOM C11   0.15949  -0.68374  0.05150
ATOM C12   0.04032  -0.60378  0.04466
ATOM C13   0.07376  -0.50873  0.09297
ATOM N2   -0.01952  -0.41686  0.10085
ATOM C3   0.06486  -0.34465  0.15906
ATOM C4   0.00924  -0.23367  0.18253
ATOM H2   -0.09728  -0.40540  0.07890
ATOM H4   -0.06900  -0.23628  0.23623
END
 
ATMOD 37.21 Azabicyclooctane MCELL 11.148 8.704 13.402 90. 110.04 90.
REMARK SPGP: P21/c   R=0.0490  RRGJA1
ATOM  N1   -0.3620  0.1170  0.2045
ATOM  C2   -0.4606  0.2100  0.1242
ATOM  C3   -0.3993  0.3110  0.0608
ATOM  C4   -0.2620  0.2566  0.0835
ATOM  C5   -0.1875  0.2919  0.1998
ATOM  C6   -0.2584  0.2189  0.2686
ATOM  C7   -0.3071  0.046  0.1485
ATOM  C8   -0.2629  0.0838  0.0645
END
 
ATMOD 38.11   Oxirane       C2 H4 O
ATOM  O1   1.14 -0.12 -0.3
ATOM  C2   0.05  0.73  0.09
ATOM  C3   -0.13 -0.72 -0.07
END
 
ATMOD 38.21   Oxetane       C3 H6 O
ATOM  O1   1.24 -0.48  0.2
ATOM  C2   0.67  0.84  0.09
ATOM  C3   -0.7  0.27 -0.21
ATOM  C4   -0.07 -1.07  0.09
END
 
ATMOD 38.31   Tetrahydrofuran      C4 H8 O
ATOM  O1   1.32 -0.42 -0.54
ATOM  C2   1.01  0.91 -0.03
ATOM  C3   -0.49  0.92  0.23
ATOM  C4   -0.82 -0.56  0.41
ATOM  C5   0.18 -1.23 -0.52
END
 
ATMOD 38.32 VADER MCELL 7.9714 11.1722 19.7783 90. 92.595 90.
REMARK   10(alpha)-acetoxy-7(beta)-(1,3-dioxolan-2-yl)-3,3a(beta),4,5,6,
REMARK   6a(beta),7,8,9,10-octahydro-7(alpha),8(alpha)-dimethyl-1H-
REMARK   naphto[1,8a(alpha)-c]furan
REMARK   Tetrahedron (1989), 45, 5595-5610
ATOM C1    0.49651  0.32784  0.33995
ATOM O2    0.49736  0.33364  0.41226
ATOM C3    0.60384  0.24379  0.44149
ATOM C3a   0.70802  0.19721  0.38457
ATOM C4    0.86773  0.27432  0.38415
ATOM C5    0.95631  0.26747  0.31929
ATOM C6    0.83958  0.30093  0.26019
ATOM C6a   0.68780  0.21577  0.25416
ATOM C7    0.57643  0.22895  0.18714
ATOM C8    0.44994  0.12302  0.18325
ATOM C9    0.35643  0.11261  0.24850
ATOM C10   0.46861  0.10630  0.31244
ATOM C10a   0.58883  0.21323  0.32074
END
 
ATMOD 38.33 FENBUT MCELL 13.17 6.34 19.12 90. 106.02 90.
REMARK   8-(n-butyl)-3-oxa-4-phenyl[3.3.0]bicycloocta-2,6-dione
REMARK   J.Cr.Sp.Res. 21 (1991) 235-239
ATOM C1    0.07912  0.18854  0.43187
ATOM C2    0.00840  0.23715  0.47912
ATOM O2    0.02769  0.23478  0.54432
ATOM O3   -0.08838  0.29149  0.43719
ATOM C4   -0.09147  0.29290  0.36012
ATOM C5    0.00492  0.15743  0.35676
ATOM C6    0.06455  0.24215  0.30505
ATOM O6    0.03855  0.21557  0.23969
ATOM C7    0.16263  0.35315  0.34893
ATOM C8    0.14894  0.38090  0.42530
END
 
ATMOD 38.34 GAMDEL MCELL 6.7382 6.7453 12.5482 87.639 89.268 68.79
ATOM C1   -0.00019  0.31896  0.18297
ATOM C2   -0.17573  0.22482  0.17407
ATOM C3   -0.36405  0.34967  0.24643
ATOM C4   -0.46838  0.58772  0.21538
ATOM O5   -0.43030  0.70233  0.30419
ATOM C6   -0.33170  0.57144  0.38554
ATOM O6   -0.30076  0.64009  0.46940
ATOM C7   -0.28460  0.34172  0.36117
ATOM C8   -0.04748  0.19710  0.36906
ATOM C9    0.09363  0.27387  0.29696
ATOM C10   -0.09464  -0.00860  0.21538
ATOM C11   -0.03052  -0.02637  0.33387
END
 
ATMOD 38.35 FENLAK MCELL 6.571 8.081 13.388 99.63 100.75 99.15
REMARK  7,12-dioxo-exo-9-phenyl-8-oxa-tetracyclo[4.3.3.(1**2,5)(0**1,6)]
REMARK   trisdeca-3,10-diene
REMARK   JCryst  18 (1988) 797-803
ATOM  C1    0.05499  0.12553  0.40512
ATOM  C2    0.02037  0.23138  0.31652
ATOM  C3    -0.01301  0.40731  0.35851
ATOM  O4    0.14855  0.52755  0.35445
ATOM  C5    0.31052  0.45710  0.30867
ATOM  C6    0.23498  0.25955  0.28659
ATOM  C7    0.37150  0.17052  0.36249
ATOM  C8    0.27917  -0.01969  0.32972
ATOM  C9    0.09244  -0.04611  0.35436
ATOM  C10    0.28280  0.21350  0.45975
ATOM  C11    0.18729  0.16962  0.17162
ATOM  C12   -0.04242  0.11099  0.13838
ATOM  C13   -0.13565  0.14541  0.21693
ATOM  O5    -0.16176  0.44327  0.39170
ATOM  O11    0.31780  0.14871  0.12020
END
 
ATMOD 38.36 MANG1  MCELL 4.3217 11.267 12.361 90. 97.91 90.
REMARK   J.Cr.Sp.Res. 22 (1992) 503-505
REMARK   (3aR,6aR,5'R)3-[[2,5-dihydro-3-methyl-2-oxo-5-furanyl)oxo]
REMARK   methylene]-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-on
ATOM O1    0.69295  0.10257  0.70461
ATOM C2    0.76309  0.13009  0.60367
ATOM O2    0.91391  0.21645  0.58991
ATOM C3    0.63700  0.03820  0.52676
ATOM C3A   0.48812  -0.05688  0.58802
ATOM C4    0.68772  -0.16531  0.61200
ATOM C5    0.76301  -0.18366  0.71790
ATOM C6    0.62514  -0.09090  0.78521
ATOM C6A   0.48978  -0.00024  0.70136
ATOM C7    0.67980  0.04289  0.42330
END
 
ATMOD 38.37 MANG4 MCELL 20.2528 6.7254 10.6748 90. 94.699 90.
REMARK   3-[[(2,5-dihydro-3-methyl-2-oxo-5-furanyl)oxo]methylene]3,3a,
REMARK   4,8b-tetrahydro-indeno[1,2-b]furan-2-one
ATOM O1   0.76424  0.77560  0.76391
ATOM C2   0.79475  0.74280  0.88071
ATOM O2   0.78966  0.86125  0.96352
ATOM C3   0.83015  0.55439  0.88063
ATOM C3A   0.82456  0.46329  0.75219
ATOM H3A   0.86947  0.43976  0.72253
ATOM C9   0.85671  0.48132  0.98869
ATOM C4   0.78849  0.26130  0.74507
ATOM C4A   0.72161  0.30572  0.67850
ATOM C5   0.66852  0.17395  0.65359
ATOM C6   0.61104  0.24569  0.58817
ATOM C7   0.60688  0.43919  0.54976
ATOM C8   0.65909  0.57201  0.57283
ATOM C8A   0.71634  0.49914  0.63877
ATOM C8B   0.77841  0.61209  0.67715
ATOM H8B   0.79801  0.66867  0.60189
END
 
ATMOD 38.38 Camphanic-lacton MCELL 18.805 6.318 9.988 90. 112.41 90.
REMARK   Acta Cryst (1993).C49,1104
ATOM  C1   0.3612  0.6836  0.0460
ATOM  O4   0.4053  0.8807  0.0824
ATOM  C3   0.4679  0.8398  0.2068
ATOM  O5   0.5147  0.9730  0.2651
ATOM  C4   0.4634  0.6097  0.2440
ATOM  C5   0.4783  0.4897  0.1211
ATOM  C6   0.4058  0.5361  -0.0155
ATOM  C7   0.3744  0.5907  0.1969
END
 
ATMOD 38.41 DUMMY CART  succinic anhydride
REMARK Dummy : see 38.62   = same with double bond  ?
ATOM  O1   0. 0. 0.
END
 
ATMOD 38.42 STRIA MCELL 7.9414 23.9439 8.7542 90. 94.846 90.
REMARK   2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(4-methyl-5-oxo-2,5-
REMARK   dihydro-furan-2-yloxy)-acrylic acid methyl ester
REMARK   J.Cr.Sp.Res. 24 (1994) 643-646
ATOM O1   0.38353  0.08317  0.82339
ATOM C2   0.48624  0.12084  0.75116
ATOM H2   0.53791  0.14975  0.82305
ATOM C3   0.61571  0.08649  0.68620
ATOM H3   0.71016  0.10135  0.62936
ATOM C4   0.58976  0.03402  0.71327
ATOM C5   0.43974  0.03112  0.80125
ATOM O5   0.36980  -0.00834  0.85166
ATOM O2   0.38612  0.14827  0.63104
ATOM C6   0.68238  -0.01719  0.67656
END
 
ATMOD 38.421 AG4A2 MCELL 7.493 21.446 10.5421 90. 90. 90.
REMARK the same as 38.42 ??
REMARK the same fragment as STRIA (38.42) with however minus C6
ATOM O2   0.52067  0.56886  0.36138
ATOM O1   0.50685  0.57964  0.14216
ATOM O5   0.49984  0.65790  0.00103
ATOM C3   0.26744  0.61194  0.26292
ATOM C4   0.28449  0.65294  0.17200
ATOM C2   0.40613  0.56296  0.25199
ATOM H2   0.35630  0.51979  0.24647
ATOM C5   0.43697  0.63388  0.09391
END
 
ATMOD 38.43 Dihydrobenzofuran MCELL 12.436 7.622 6.986 89.88 82.88 81.52
REMARK SPGP: P-1    R=0.0430 RRGHB1
ATOM  O1   0.3424  -0.0643  -0.0868
ATOM  C2   0.3373  -0.1438  0.1008
ATOM  C3   0.2212  -0.0708  0.2063
ATOM  C31  0.1718  0.0521  0.0729
ATOM  C4   0.0696  0.1632  0.0864
ATOM  C5   0.0511  0.2693  -0.0691
ATOM  C6   0.1293  0.2686  -0.2331
ATOM  C7   0.2293  0.1566  -0.2503
ATOM  C71  0.2465  0.0514  -0.0930
END
 
ATMOD 38.44 PMDA MCELL 20.784 7.357 7.524 90. 97.71 90.
REMARK pyromellitic dianhydride
REMARK Zacharias, Acta Cryst. (1993), C49, 1082-1087
REMARK Aldrich (1993) p 1120: 1,2,4,5-benzenetetracarboxylic dianhydride
REMARK   Atom number i is related to atom number 10+i.
ATOM  C1   0.45406  0.0087  0.3388
ATOM  C2   0.43870 -0.0625  0.4981
ATOM  C3   0.48305 -0.0712  0.6526
ATOM  C4   0.4497  -0.1160  0.7942
ATOM  C5   0.37683 -0.1414  0.5411
ATOM  O1   0.32662 -0.1628  0.4507
ATOM  O2   0.38730 -0.1939  0.7212
ATOM  O3   0.46958 -0.1907  0.9468
ATOM  C11  0.54494 -0.0087  0.6612
ATOM  C12  0.56130  0.0625  0.5019
ATOM  C13  0.51695  0.0712  0.3474
ATOM  C14  0.5503  0.1160  0.2058
ATOM  C15  0.62317  0.1414  0.4589
ATOM  O11  0.67338  0.1628  0.5493
ATOM  O12  0.61270  0.1939  0.2788
ATOM  O13  0.53042  0.1907  0.0532
END
 
ATMOD 38.51   Furan       C4 H4 O
ATOM  O1   1.41  0.15  0.08
ATOM  C2   0.48  1.15 -0.03
ATOM  C3   -0.77  0.64 -0.06
ATOM  C4   -0.62 -0.79  0.0
ATOM  C5   0.71 -1.02  0.08
END
 
ATMOD 38.52 Benzofuran MCELL 21.386 6.845 7.678 90. 90. 90.
REMARK SPGP: Pca21   R=0.0370  RRFQB1
ATOM  O1   0.7441  0.3247  0.1206
ATOM  C2   0.6902  0.2252  0.0817
ATOM  C3   0.6982  0.0516  0.050
ATOM  C4   0.8061  -0.1111  -0.0717
ATOM  C5   0.8688  -0.0752  -0.0595
ATOM  C10  0.8541  0.2423  0.0777
ATOM  C11  0.8933  0.0971  0.0125
ATOM  C12  0.7649  0.0321  -0.071
ATOM  C13  0.7909  0.2004  0.0640
END
 
ATMOD 38.53 Nitrobenzofuran MCELL 21.386 6.845 7.678 90. 90. 90.
REMARK SPGP: Pca21   R=0.0370 RRFQA1
ATOM  O1   0.7441  0.3247  0.1206
ATOM  C2   0.6902  0.2252  0.0817
ATOM  C3   0.6982  0.0516  0.050
ATOM  C4   0.8061  -0.1111  -0.0717
ATOM  C5   0.8688  -0.0752  -0.0595
ATOM  C10  0.8541  0.2423  0.0777
ATOM  C11  0.8933  0.0971  0.0125
ATOM  C12  0.7649  0.0321  -0.071
ATOM  C13  0.7909  0.2004  0.0640
ATOM  N21  0.6347  0.3276  0.1332
ATOM  O22  0.5846  0.2452  0.1021
ATOM  O23  0.6399  0.4877  0.2049
END
 
ATMOD 38.54 Dibenzofuran MCELL 10.713 10.062 8.04 109.36 100.15 96.8
REMARK SPGP: P-1  R=0.0510 RRFKA1
ATOM  C1   0.8742  0.4348  1.1308
ATOM  C2   0.9957  0.4658  1.2473
ATOM  C3   1.0481  0.3585  1.2919
ATOM  C4   0.9846  0.2173  1.2284
ATOM  C5   0.8660  0.1934  1.1150
ATOM  O5   0.7882  0.0578  1.0348
ATOM  C6   0.8062  0.2921  1.0600
ATOM  C1'  0.5793  0.2441  0.8352
ATOM  C2'  0.4750  0.1329  0.7292
ATOM  C3'  0.4790  -0.059  0.7276
ATOM  C4'  0.5810  -0.0419  0.8237
ATOM  C5'  0.6779  0.0727  0.9264
ATOM  C6'  0.6835  0.2136  0.9379
END
 
ATMOD 38.61 Benzodioxole MCELL 15.94 14.41 21.62 90. 113.5 90.
REMARK SPGP: A2/a   R=0.0730 RRGHA1
ATOM  C31  0.5319  0.0100  0.2529
ATOM  C32  0.4674  -0.010  0.2827
ATOM  C33  0.4680  -0.0841  0.3136
ATOM  C34  0.5277  -0.1541  0.3157
ATOM  C35  0.5898  -0.1459  0.2884
ATOM  C36  0.5900  -0.0623  0.2561
ATOM  O37  0.4158  -0.1095  0.3478
ATOM  C38  0.4324  -0.2057  0.3605
ATOM  O39  0.5145  -0.2273  0.3519
END
 
ATMOD 38.62 1,3-Dioxole MCELL 10.42 11.711 12.465 96.45 110.64 88.05
REMARK   Hamed et al., Tetrahedron (1989), 45, 5825
REMARK from 4,5-diphenyl-1,3-dioxol-2-ylidene)-(diphenylmethylene) ...
ATOM  O1   0.71700  0.63210  0.52750
ATOM  C2   0.84101  0.59470  0.57240
ATOM  O3   0.85900  0.49690  0.52060
ATOM  C4   0.73301  0.46480  0.43370
ATOM  C5   0.64601  0.54850  0.43960
END
 
ATMOD 38.72 Xanthene MCELL 11.059 21.453 8.423 90. 109.76 90.
REMARK SPGP: P21   R=0.0670 RRFSB1
ATOM  C1   -0.1434  0.0470  -0.1257
ATOM  C2   -0.0538  0.0501  0.0363
ATOM  C3   0.0542  0.0857  0.0632
ATOM  C4   0.0733  0.1188  -0.0704
ATOM  C5   -0.0190  0.1157  -0.2293
ATOM  C6   -0.1320  0.0790  -0.2601
ATOM  O7   -0.090  0.1467  -0.3640
ATOM  C8   0.0971  0.1827  -0.3447
ATOM  C9   0.1988  0.1885  -0.1919
ATOM  C10  0.1903  0.1568  -0.0413
ATOM  C11  0.3043  0.2265  -0.1917
ATOM  C12  0.3079  0.2564  -0.3337
ATOM  C13  0.1963  0.2537  -0.4793
ATOM  C14  0.0936  0.2161  -0.4864
END
 
ATMOD 38.73 Oxaphenalene MCELL 11.291 10.748 12.193 90. 92.83 90.
REMARK Oxacyclohexenaphthalene SPGP: P21/c   R=0.0480 RRFUC1
ATOM  C1   -0.0178  0.4377  0.9851
ATOM  C2   0.0528  0.3611  0.9273
ATOM  C3   0.0173  0.2377  0.8995
ATOM  C4   -0.0916  0.2001  0.9338
ATOM  C5   -0.2770  0.2364  1.0350
ATOM  C6   -0.3437  0.3135  1.0965
ATOM  C7   -0.3025  0.4363  1.1200
ATOM  C8   -0.1980  0.4762  1.0816
ATOM  C9   -0.1278  0.3969  1.0197
ATOM  C10  -0.1670  0.2757  0.9956
ATOM  C1B  0.0178  0.5623  1.0149
ATOM  O1B  -0.1623  0.5973  1.1055
ATOM  C2B  -0.0528  0.6389  1.0727
END
 
ATMOD 38.74 Dimethylpyrone MCELL 7.657 7.152 11.899 90. 92.39 90.
REMARK 2,6-dimethyl-4H-pyranylidene-4-one aka 2,6-dimethyl-gamma-pyrone
REMARK flat
REMARK Bandoli and Dolmella, J.Cryst.Spectr.Res. (1993), 9, 759-761
REMARK Aldrich (1993), p. 1111: =  2,6-dimethyl-4H-pyran-4-one
ATOM  O1   0.2523  0.0318  0.0744
ATOM  C1   0.2183  0.0560 -0.0378
ATOM  C2   0.2575 -0.0734 -0.1129
ATOM  C3   0.3437 -0.2442 -0.0789
ATOM  C4   0.3743 -0.2634  0.0403
ATOM  C5   0.3301 -0.1298  0.1115
ATOM  O2   0.3903 -0.3642 -0.1472
ATOM  C6   0.1385  0.2409 -0.0616
ATOM  C7   0.3550 -0.1302  0.2356
END
 
ATMOD 38.75 Benzopyrone MCELL 9.12 15.407 10.573 90. 103.96 90.
REMARK 4H-1-benzopyran-4-one
REMARK Wallet et al., Acta Cryst (1993), C49, 2030-2032
ATOM  O1   0.7789  0.4374  0.6853
ATOM  C2   0.9185  0.4727  0.7070
ATOM  C3   0.9413  0.5593  0.7141
ATOM  C4   0.8198  0.6201  0.7027
ATOM  C5   0.5405  0.6315  0.6791
ATOM  C6   0.4030  0.5909  0.6627
ATOM  C7   0.3916  0.5008  0.6504
ATOM  C8   0.5169  0.4505  0.6577
ATOM  C9   0.6562  0.4910  0.6758
ATOM  C10  0.6706  0.5806  0.6854
ATOM  O4   0.8406  0.6992  0.7075
ATOM  C11  1.0377  0.4065  0.7197
END
 
ATMOD 38.76 NTDA MCELL 19.991 8.324 7.821 90. 105.06 90.
REMARK 1,8:4,5-naphthalenetetracarboxylic dianhydride
REMARK Zacharias, Acta Cryst. (1993), C49, 1082-1087
REMARK Inversion: atom number i is related to atom number 10+i.
ATOM  C1   0.6081  0.0094  0.3675
ATOM  C2   0.57911  0.0456  0.1781
ATOM  C3   0.61545  0.1402  0.0894
ATOM  C4   0.51398 -0.0183  0.0903
ATOM  C5   0.47650 -0.1167  0.1773
ATOM  C6   0.41284 -0.1753  0.0893
ATOM  C7   0.5066  -0.1556  0.3659
ATOM  O1   0.56971 -0.0898  0.4471
ATOM  O2   0.66161  0.0575  0.4580
ATOM  O3   0.47915 -0.2393  0.4528
ATOM  C11  0.3919  -0.0094 -0.3675
ATOM  C12  0.42089 -0.0456 -0.1781
ATOM  C13  0.38455 -0.1402 -0.0894
ATOM  C14  0.48602  0.0183 -0.0903
ATOM  C15  0.52350  0.1167 -0.1773
ATOM  C16  0.48716  0.1753 -0.0893
ATOM  C17  0.4934  0.1556 -0.3659
ATOM  O11  0.43029  0.0898 -0.4471
ATOM  O12  0.33839 -0.0575 -0.4580
ATOM  O13  0.52085  0.2393 -0.4528
END
 
ATMOD 38.81   1,4-Dioxane (chair)     C4 H8 O2
ATOM  O1   1.31 -0.48 -0.23
ATOM  C2   1.01  0.91 -0.22
ATOM  C3   -0.42  1.16 -0.62
ATOM  O4   -1.31  0.48  0.25
ATOM  C5   -1.01 -0.92  0.21
ATOM  C6   0.41 -1.16  0.63
END
 
ATMOD 38.82 Pyran   MCELL 12.386 14.254 5.177 90. 90. 90.
REMARK   SPGR: P 21 21 21  R = 0.052  Lieb. Ann. Chem. (1985), 1587
ATOM  O1     .18870  .39560 -0.06230
ATOM  C2     .10220  .34490  .03010
ATOM  C3     .11260  .28170  .21520
ATOM  C4     .21480  .26520  .34130
ATOM  C5     .30130  .32190  .24410
ATOM  C6     .28770  .38250  .05340
END
 
ATMOD 39.01 NOVOA  MCELL 8.068 15.135 9.77 90. 92.43 90.
REMARK   2-Cyano-3,3 bis(methylenethio) acrylamide,  Novoa de Armas
ATOM   S1   .2580  .0692  .2147
ATOM   S2   .2202  -.0571  -.0118
ATOM   O2   .4101  .2146  .1187
ATOM   N1   .4832  .2438  -.0961
ATOM   N2   .3451  .0620  -.3020
ATOM   C5   .5679  .3266  -.0612
ATOM   C6   .4130  .1933  -.0022
ATOM   C7   .3399  .1082  -.0469
ATOM   C8   .3441  .0827  -.1883
ATOM   C9   .2798  .0491  .0425
ATOM   C10   .1837  -.0386  .2561
ATOM   C11   .1430  -.0933  .1457
END
 
ATMOD 39.11   Thiirane       C2 H4 S
ATOM  S1   1.51 -0.22  0.39
ATOM  C2   0.04  0.77 -0.01
ATOM  C3   -0.21 -0.75 -0.03
END
 
ATMOD 39.21   Thietane       C3 H6 S
ATOM  S1   4.15  5.56  7.74
ATOM  C2   2.96  6.87  7.94
ATOM  C3   1.81  6.12  7.3
ATOM  C4   2.53  4.71  7.41
END
 
ATMOD 39.22 S2C4  MCELL 13.196 5.672 8.590 90. 107.72 90.
REMARK  SPGR: P 21/c  R = 0.0590  Bull. Soc. Chim. Belg. (1984), 93, 405
REMARK   Distances:  C2-C3 1.33, C2B-C3B 1.33 A
ATOM  S1     .50520  .69120  .59220
ATOM  C2     .59110  .49350  .54200
ATOM  C3     .69670  .48290  .58980
ATOM  C2B    .40890  .50650  .45800
ATOM  S1B    .49480  .30880  .40780
ATOM  C3B    .30330  .51710  .41020
END
 
ATMOD 39.31 Thiabicycloh- MCELL 11.955 12.002 9.798 75.68 101.32 115.32
REMARK S-bridged cy-hexane = Thiabicycloheptane  SPGP P-1 R=0.047 RRGSA1
ATOM  C1   -0.1051  0.4875  0.2716
ATOM  C2   -0.1852  0.4849  0.3790
ATOM  C3   -0.2657  0.5560  0.2923
ATOM  C4   -0.2397  0.5860  0.1337
ATOM  C5   -0.1061  0.6875  0.1213
ATOM  C6   -0.0215  0.6291  0.2225
ATOM  S1   -0.2221  0.4454  0.1167
END
 
ATMOD 39.32   Thiophen       C4 H4 S
ATOM  S1   1.67 -0.48  0.0
ATOM  C2   0.9  1.04  0.0
ATOM  C3   -0.47  0.88  0.0
ATOM  C4   -0.87 -0.52  0.0
ATOM  C5   0.22 -1.34  0.0
END
 
ATMOD 39.34 SULFOX MCELL 9.555 17.341 10.642 90. 90. 90.
ATOM S1    0.06590  0.14497  0.19292
ATOM C2    0.19458  0.09657  0.10111
ATOM S3    0.31218  0.15827  0.02295
ATOM C4    0.23272  0.24572  0.07684
ATOM C5    0.17059  0.23142  0.20458
ATOM O1   -0.05269  0.16467  0.10707
ATOM C21   0.19555  0.01980  0.09197
ATOM C22   0.09326  -0.03247  0.15702
ATOM C23   0.29765  -0.02139  0.00742
ATOM C51   0.08167  0.29753  0.25413
ATOM H41   0.15899  0.25939  0.02638
ATOM H42   0.30239  0.28519  0.07598
ATOM H5    0.24218  0.22525  0.26197
END
 
ATMOD 39.35 1,3-Dithiole MCELL 7.364 4.023 13.922 90.0 101.42 90.0
REMARK from 2-2'-bi-1,3-dithiole
REMARK original compound aka tetrathiofulvalene (TTF)
REMARK Cooper et al., Cryst.Struct.Comm. (1974), 3, 23-26
ATOM  S1   0.2881  0.1559  0.0075
ATOM  C2   0.0677  0.0753  0.0325
ATOM  S3   0.0398  0.1983  0.1498
ATOM  C4   0.2650  0.3383  0.1854
ATOM  C5   0.3754  0.3234  0.1220
END
 
ATMOD 39.36 TTF-Cation MCELL 10.107 12.359 20.861 90. 90. 90.
REMARK 2,2',5,5'-tetrathiafulvalene
REMARK Mhanni et al., Acta Cryst. (1993), C49, 1187-1189
REMARK Aldrich (1993) p 1226 : =   delta-2,2'-bi-1,3-dithiole
REMARK mirror symmetry reletion: S2:S5, C3:C4, S12:S15, C13:C14
ATOM  C1   0.0   0.1426  0.4879
ATOM  S2   0.1438  0.1096  0.59659
ATOM  C3   0.0649  0.0904  0.6692
ATOM  C4  -0.0649  0.0904  0.6692
ATOM  S5  -0.1438  0.1096  0.59659
ATOM  C11  0.0   0.1255  0.5538
ATOM  S12  0.1433  0.1550  0.44440
ATOM  C13  0.0671  0.1764  0.3707
ATOM  C14 -0.0671  0.1764  0.3707
ATOM  S15 -0.1433  0.1550  0.44440
END
 
ATMOD 39.37 SSe-fulvalene MCELL 9.682 9.698 9.926 81.947 80.837 68.364
REMARK 3,4-tetramethylene-2,5-dithia-2',5'-diselenafulvalene
REMARK Mhanni et al., Acta Cryst. (1993), C49, 1187-1189
ATOM  Se1  0.6690  0.3465  0.3014
ATOM  Se2  0.3638  0.6108  0.2748
ATOM  S1   0.4882  0.1941  0.5592
ATOM  S2   0.2103  0.4406  0.5299
ATOM  C1   0.3977  0.3612  0.4721
ATOM  C2   0.4689  0.4302  0.364
ATOM  C3   0.6569  0.496  0.156
ATOM  C4   0.527  0.609  0.1451
ATOM  C5   0.1987  0.2960  0.6492
ATOM  C6   0.3322  0.1816  0.665
ATOM  C7   0.343  0.044  0.761
ATOM  C8   0.190  0.041  0.804
ATOM  C9   0.068  0.180  0.831
ATOM  C10  0.051  0.300  0.720
END
 
ATMOD 39.41 Thiacyclohexanon MCELL 11.105 12.033 9.899 104.64 85.4 92.39
REMARK bed SPGP: P-1   R=0.0762 RRGTC1
ATOM  C1   0.3579  0.2086  0.0804
ATOM  C2   0.3569  0.0809  0.0811
ATOM  S3   0.2164  0.0344  0.1586
ATOM  C4   0.2198  0.1400  0.3238
ATOM  C5   0.2301  0.2644  0.3072
ATOM  C9   0.2435  0.2661  0.1543
ATOM  O10  0.1768  0.3174  0.1007
END
 
ATMOD 39.42 Thiacyclohexanon MCELL 8.91 9.754 19.342 92.09 98.84 110.75
REMARK chair SPGP: P-1   R=0.0470 RRGTC2
ATOM  C1   -0.07631  0.30498  0.23498
ATOM  C5   0.16613  0.49342  0.31463
ATOM  C6   0.28237  0.51232  0.26036
ATOM  S7   0.17373  0.49261  0.17082
ATOM  C8   0.01458  0.31351  0.17163
ATOM  C9   0.04623  0.33622  0.3021
ATOM  O10  0.05289  0.24222  0.34048
END
 
ATMOD 39.511 Thioxanthene MCELL 9.4586 9.4246 20.0674 90. 95.361 90.
REMARK d.a.:4 SPGP: P21/c   R=0.0430 RRFSD1
ATOM  C1   -1.1483  -0.1381  0.0776
ATOM  C2   -1.2690  -0.1453  0.1111
ATOM  C3   -1.3691  -0.2507  0.0949
ATOM  C4   -1.3492  -0.3461  0.0452
ATOM  C41  -1.2283  -0.3405  0.092
ATOM  C5   -1.2200  -0.4464  -0.0453
ATOM  C51  -1.0973  -0.4401  -0.0876
ATOM  C6   -1.0877  -0.5347  -0.1419
ATOM  C61  -0.9732  -0.5333  -0.1809
ATOM  C71  -0.8659  -0.4307  -0.1689
ATOM  C8   -0.8756  -0.3346  -0.1173
ATOM  C91  -0.9871  -0.3391  -0.0763
ATOM  S12  -0.97534  -0.20873  -0.01413
ATOM  C12  -1.1282  -0.2350  0.0263
END
 
ATMOD 39.512 Thioxanthene MCELL 16.096 6.002 7.133 90. 90. 90.
REMARK d.a.:40 SPGP: Pmn21   R=0.0450 RRFSD2
ATOM  S1   0.000  0.1565  0.0000
ATOM  C1   0.1461  -0.3748  0.1156
ATOM  C2   0.2191  -0.3157  0.0224
ATOM  C3   0.2249  -0.1118  -0.0696
ATOM  C4   0.1576  0.0308  -0.0732
ATOM  C9   0.000  -0.2964  0.2245
ATOM  C11  0.0777  -0.2308  0.1212
ATOM  C12  0.0846  -0.0293  0.0209
ATOM  C13  -0.0846  -0.0293  0.0209
ATOM  C14  -0.0777  -0.2308  0.1212
ATOM  C5  -0.1576  0.0308  -0.0732
ATOM  C6  -0.1461  -0.3748  0.1156
ATOM  C7  -0.2249  -0.1118  -0.0696
ATOM  C8  -0.2191  -0.3157  0.0224
END
 
ATMOD 39.52 Thioxanthone MCELL 8.069 8.654 8.973 102.12 91.16 108.19
REMARK SPGP: P-1 R=0.0429 RRFFA1
ATOM  S1   0.001  0.2345  0.9039
ATOM  O1   0.3912  0.076  0.7327
ATOM  C1   0.0442  -0.1702  0.6080
ATOM  C2   -0.1274  -0.2434  0.5385
ATOM  C3   -0.2540  -0.1690  0.5860
ATOM  C4   -0.2119  -0.0274  0.6998
ATOM  C5   -0.0405  0.0448  0.7686
ATOM  C6   0.2566  0.3993  1.1277
ATOM  C7   0.4230  0.4441  1.2007
ATOM  C8   0.5385  0.3601  1.1425
ATOM  C9   0.4867  0.2341  1.0130
ATOM  C10  0.3209  0.1871  0.9363
ATOM  C11  0.2766  0.0546  0.7945
ATOM  C12  0.0914  -0.0248  0.7236
ATOM  C13  0.2069  0.2731  0.9974
END
 
ATMOD 40.11   Isoxazole       C3 H3 O N
ATOM  O1   1.4  0.03 -0.08
ATOM  N2   0.55  1.17 -0.09
ATOM  C3   -0.68  0.71  0.01
ATOM  C4   -0.66 -0.72  0.07
ATOM  C5   0.63 -1.06  0.02
END
 
ATMOD 40.22 F-Benzisoxazole MCELL 14.24 9.767 16.59 90. 113.74 90.
REMARK Benzisoxazole-fluor derivative ......
REMARK   SPGR: P 21/n  R = 0.0475  Acta Cryst. (1993), C49, 1698-1700
REMARK   Distances N1-C7 1.30, C1-F1 1.35 A
ATOM  F1     .95920  .12740  .44810
ATOM  C1     .94630  .25620  .41530
ATOM  C2     .98360  .28430  .35160
ATOM  C3     .97320  .41480  .31690
ATOM  C4     .92370  .51340  .34680
ATOM  C5     .88720  .47730  .40930
ATOM  C6     .89600  .34800  .44620
ATOM  O1     .84210  .58630  .42970
ATOM  N1     .84850  .69940  .37650
ATOM  C7     .89590  .65530  .32920
END
 
ATMOD 40.311 Phenoxazine MCELL 15.812 17.436 7.0593 90. 90. 114.35
REMARK d.a.:5 SPGP: P1121/n   R=0.0620 RRFHD1
ATOM  O1   0.1171  0.1416  0.0740
ATOM  N4   0.1076  0.2959  0.02661
ATOM  C6   0.3641  0.2823  0.05411
ATOM  C7   0.2811  0.2097  0.06941
ATOM  C8   0.1964  0.2155  0.05821
ATOM  C9   0.1919  0.2930  0.03921
ATOM  C10  0.2750  0.3646  0.03101
ATOM  C11  0.3580  0.3592  0.04111
ATOM  C12  0.0327  0.1485  0.07751
ATOM  C13  -0.0463  0.0771  0.10931
ATOM  C14  -0.1306  0.0795  0.10571
ATOM  C15  -0.1388  0.1539  0.07431
ATOM  C16  -0.0592  0.2262  0.05051
ATOM  C17  0.0276  0.2245  0.05181
END
 
ATMOD 40.312 Phenoxazine MCELL 8.667 8.742 16.382 87.34 84.31 69.32
REMARK d.a.:33 SPGP: P-1   R=0.0451 RRFHD2
ATOM  C7   0.1694  0.2815  0.3033
ATOM  C8   0.1882  0.1183  0.3072
ATOM  C9   0.2213  0.0264  0.3782
ATOM  C10  0.2364  0.0974  0.4504
ATOM  C11  0.2092  0.2652  0.4474
ATOM  C12  0.1759  0.3549  0.3752
ATOM  C13  0.0460  0.3052  0.1759
ATOM  C14  0.0635  0.1417  0.1851
ATOM  C15  -0.0206  0.0691  0.1431
ATOM  C16  -0.1280  0.1594  0.0851
ATOM  C17  -0.1431  0.3244  0.0741
ATOM  C18  -0.0602  0.3955  0.1186
ATOM  O1   0.1730  0.0402  0.2385
ATOM  N3   0.1398  0.3641  0.2255
END
 
ATMOD 40.41  OXAZO  MCELL 7.671 8.621 28.191 90. 90. 90.
REMARK ACTA CRYST (1993).C49,1203
ATOM  N1   0.0451  0.3427  0.1544
ATOM  N2   0.1975  0.4221  0.1645
ATOM  C4   0.1760  0.0783  0.1476
ATOM  C3   0.0325  0.1778  0.1653
ATOM  O5   -0.1277  0.1426  0.1404
ATOM  N6   -0.1451  0.2541  0.1017
ATOM  C7   -0.0424  0.3646  0.1115
ATOM  C8   -0.0196  0.5071  0.0832
END
 
ATMOD 41.11   Thiazole       C3 H3 S N
ATOM  S1   1.58 -0.27 -0.07
ATOM  C2   0.67  1.22  0.01
ATOM  N3   -0.62  1.07  0.06
ATOM  C4   -0.92 -0.27  0.03
ATOM  C5   0.09 -1.13 -0.04
ATOM  H2   1.13  2.16  0.02
ATOM  H4   -1.92 -0.61  0.06
ATOM  H5   0.0 -2.17 -0.08
END
 
ATMOD 41.12 Methyl-Benzothiazole MCELL 9.355 7.403 20.665 90. 87.14 90.
REMARK Methyl derivative of Benzothiazole  (me = C10)
REMARK   SPGR: P 21/c  R = 0.043  Acta Cryst. (1982), B38, 687-689
ATOM  S1     .20550  -0.02370  .48860
ATOM  C2     .29620  -0.18460  .44000
ATOM  N3     .39560  -0.27280  .46780
ATOM  C4     .40650  -0.21700  .53230
ATOM  C5     .50050  -0.28620  .57610
ATOM  C6     .50030  -0.21740  .63790
ATOM  C7     .40200  -0.07980  .65690
ATOM  C8     .30470  -0.00670  .61480
ATOM  C9     .31060  -0.08070  .55230
ATOM  C10    .25250  -0.20840  .37240
END
 
ATMOD 41.22 Thiazocyclohexane MCELL 10.807 20.176 12.222 90. 123.31 90.
REMARK bed SPGP: P21/c  R=0.0700 RRGTB1   one C-C is aromatic, 1.39 ang
ATOM  N1  0.5070  0.6282  0.0494
ATOM  C1  0.4294  0.6620  0.0916
ATOM  C4  0.6544  0.6452  0.0974
ATOM  C2  0.4980  0.6792  0.2214
ATOM  C3  0.7481  0.6577  0.2315
ATOM  S1  0.6786  0.6509  0.3322
END
 
ATMOD 41.23 Thiazocyclohexane MCELL 11.31 5.697 6.731 116.54 109.14 97.3
REMARK chair SPGP: P-1   R=0.0680 RRGTB2
ATOM  N1  -0.1513  -0.2230  -0.3505
ATOM  C1  -0.1768  -0.5243  -0.4692
ATOM  C3  -0.2723  -0.1432  -0.3519
ATOM  C2  -0.2763  -0.6853  -0.7351
ATOM  C4  -0.3834  -0.2776  -0.6078
ATOM  S1  -0.4371  -0.6487  -0.7679
END
 
ATMOD 41.311 Phenothiazine MCELL 23.745 13.897 12.58 90. 90. 90.
REMARK d.a.:5 SPGP: Pnma  R=0.0520 RRFHA1
ATOM  C1   0.0608  0.1159  0.2925
ATOM  C2   0.0239  0.1164  0.3792
ATOM  C3   -0.0329  0.1237  0.3734
ATOM  C4   -0.0559  0.1301  0.2766
ATOM  S1   -0.0592  0.1441  0.0691
ATOM  C5   -0.0268  0.1305  -0.1316
ATOM  C6   0.0101  0.1250  -0.2123
ATOM  C7   0.0669  0.1175  -0.1927
ATOM  C8   0.0864  0.1194  -0.0899
ATOM  N1   0.0711  0.1300  0.1022
ATOM  C9   0.0367  0.1247  0.1911
ATOM  C10  -0.0227  0.1312  0.1841
ATOM  C11  -0.083  0.1309  -0.0249
ATOM  C12  0.0502  0.1266  -0.019
END
 
ATMOD 41.312 Phenothiazine MCELL 11.289 10.831 8.818 90. 91.8 90.
REMARK d.a.:29 SPGP: P21/n  R=0.0440  RRFHA2
ATOM  C1   0.5056  0.3581  0.7674
ATOM  C2   0.5554  0.3707  0.9117
ATOM  C3   0.5405  0.2823  1.0220
ATOM  C4   0.4707  0.1820  0.9879
ATOM  C41  0.4166  0.1684  0.8438
ATOM  S5   0.31134  0.04924  0.82345
ATOM  C51  0.3330  0.0226  0.6298
ATOM  C6   0.3111  -0.0966  0.5772
ATOM  C7   0.3132  -0.1214  0.4237
ATOM  C8   0.3382  -0.0274  0.3239
ATOM  C9   0.3617  0.0902  0.3747
ATOM  C91  0.3614  0.1185  0.5301
ATOM  N10  0.3895  0.2371  0.5827
ATOM  C10  0.4357  0.2545  0.7297
END
 
ATMOD 41.313 Phenothiazine MCELL 7.888 8.703 19.7 90. 101.42 90.
REMARK d.a.:42 SPGP: P21/c  R=0.0720 RRFHA3
ATOM  C1   0.2830  0.4600  0.3246
ATOM  C10  -0.1650  0.6510  0.3787
ATOM  C11  -0.2270  0.4190  0.4360
ATOM  C12  -0.2770  0.5580  0.4102
ATOM  C2   0.2110  0.5990  0.3025
ATOM  C3   0.2280  0.6630  0.2374
ATOM  C4   0.3730  0.3800  0.2823
ATOM  C5   0.4030  0.4400  0.2215
ATOM  C6   0.3250  0.5770  0.1978
ATOM  C7   0.0470  0.4510  0.4047
ATOM  C8   0.000  0.5970  0.3766
ATOM  C9   -0.0650  0.3610  0.4334
ATOM  N1   0.1210  0.6830  0.3468
ATOM  S1   0.2610  0.3860  0.4049
END
 
ATMOD 41.41 MONOSX MCELL 8.166 11.405 15.936 90. 90. 90.
ATOM   S1   0.0165  0.0968  0.1456
ATOM   O2   -0.2069 -0.1336  0.0272
ATOM   O3   -0.0770 -0.0752  0.3304
ATOM   N1   -0.2264 -0.0115  0.2162
ATOM   N2   -0.0039 -0.1286  0.1249
ATOM   C1   -0.1867  0.0274  0.1303
ATOM   C2   -0.1382 -0.0875  0.0844
ATOM   C3   0.0511 -0.0500  0.1921
ATOM   C4   -0.0870 -0.0485  0.2579
ATOM   C5   0.0589 -0.2459  0.1114
ATOM   C11  -0.3512  0.0612  0.2492
END
 
ATMOD 43.21 Alloxan MCELL 5.886 5.886 14.1 90. 90. 90.
REMARK SPGP: P41212   R=0.0920 RRGLB1
ATOM  C2  -0.0475  -0.0475  0.000
ATOM  C5   0.2969  0.2969  0.000
ATOM  C6   0.3153  0.0895  -0.0639
ATOM  N1   0.1430  -0.0646  -0.0576
ATOM  O2  -0.1939  -0.1939  0.000
ATOM  O5   0.4394  0.4394  0.000
ATOM  O6   0.4793  0.0646  -0.1149
ATOM  N7  -0.0646  0.1430  0.0576
ATOM  C8   0.0895  0.3153  0.0639
ATOM  O9   0.0646  0.4793  0.1149
END
 
ATMOD 44.11   Uracil       C4 H4 N2 O2
ATOM  N1   -1.21 -0.65  0.0
ATOM  C2   -1.21  0.72  0.0
ATOM  N3   0.04  1.3  0.0
ATOM  C4   1.26  0.65  0.0
ATOM  C5   1.17 -0.79  0.0
ATOM  C6   -0.03 -1.37  0.0
ATOM  O7   -2.23  1.39  0.0
ATOM  O8   2.3  1.3  0.0
ATOM  H1   -2.08 -1.14  0.0
ATOM  H3   0.07  2.3  0.0
ATOM  H5   2.00 -1.34  0.0
ATOM  H6   -0.08 -2.37  0.0
END
 
ATMOD 44.12   Cytosine protonated     C4 H6 N3 O
ATOM  N1   -1.61 -0.88  0.0
ATOM  C2   -1.61  0.5  0.0
ATOM  N3   -0.35  1.09  0.0
ATOM  C4   0.82  0.41  0.0
ATOM  C5   0.76 -1.0  0.0
ATOM  C6   -0.45 -1.59  0.0
ATOM  O7   -2.62  1.17  0.0
ATOM  N8   1.95  1.07  0.0
ATOM  H1   -2.48 -1.37  0.0
ATOM  H3   -0.3  2.08  0.0
ATOM  H5   1.60 -1.55  0.0
ATOM  H6   -0.49 -2.59  0.0
END
 
ATMOD 44.13   Thymine       C5 H6 N2 O2
ATOM  N1   -1.21 -0.65  0.0
ATOM  C2   -1.21  0.72  0.0
ATOM  N3   0.04  1.3  0.0
ATOM  C4   1.26  0.65  0.0
ATOM  C5   1.17 -0.79  0.0
ATOM  C6   -0.03 -1.37  0.0
ATOM  C7   2.42 -1.62  0.0
ATOM  O8   -2.23  1.39  0.0
ATOM  O9   2.3  1.3  0.0
ATOM  H1   -2.08 -1.14  0.0
ATOM  H3   0.07  2.3  0.0
ATOM  H6   -0.08 -2.37  0.0
END
 
ATMOD 44.21   Adenine protonated      C5 H6 N5
ATOM  N1   -1.81  0.11  0.0
ATOM  C2   -1.69 -1.25  0.0
ATOM  N3   -0.57 -1.91  0.0
ATOM  C4   0.51 -1.09  0.0
ATOM  C5   0.51  0.3  0.0
ATOM  C6   -0.73  0.95  0.0
ATOM  N7   1.8  0.79  0.0
ATOM  C8   2.55 -0.29  0.0
ATOM  N9   1.83 -1.46  0.0
ATOM  N10  -0.91  2.26  0.0
ATOM  H1   -2.72  0.51  0.0
ATOM  H2   -2.54 -1.78  0.0
ATOM  H8   3.55 -0.26  0.0
ATOM  H9   2.19 -2.39  0.0
END
 
ATMOD 44.22   Guanine protonated     C5 H6 N5 O
ATOM  N1   -1.65  0.63  0.0
ATOM  C2   -1.54 -0.74  0.0
ATOM  N3   -0.39 -1.39  0.0
ATOM  C4   0.67 -0.57  0.0
ATOM  C5   0.67  0.8  0.0
ATOM  C6   -0.56  1.52  0.0
ATOM  N7   1.99  1.21  0.0
ATOM  C8   2.76  0.13  0.0
ATOM  N9   1.98 -0.96  0.0
ATOM  O10  -0.75  2.73  0.0
ATOM  N11  -2.70 -1.42  0.0
ATOM  H1   -2.57  1.02  0.0
ATOM  H7   2.31  2.16  0.0
ATOM  H8   3.76  0.13  0.0
ATOM  H9   2.31 -1.91  0.0
END
 
ATMOD 44.31 Benzopyrimidone MCELL 5.081 14.574 20.854 90. 90. 90.
REMARK  SPGP: Pbca   R=0.0750 RRFTA1
ATOM  O1   0.7470  0.0866  -0.086
ATOM  N1   0.8210  -0.080  0.0760
ATOM  N2   0.5740  -0.048  0.1713
ATOM  C1   0.3300  0.1789  0.0633
ATOM  C2   0.1390  0.2172  0.1009
ATOM  C3   0.0960  0.1809  0.1620
ATOM  C4   0.2320  0.1075  0.1834
ATOM  C5   0.4320  0.0679  0.1460
ATOM  C6   0.4810  0.1046  0.0848
ATOM  C7   0.6890  0.0625  0.0470
ATOM  C8   0.7600  -0.0388  0.1373
END
 
REMARK Furanose ringen kunnen in verschillende conformaties voorkomen
REMARK ribose is eenheid van RNA, 2-deoxy-ribose is eenheid van DNA
REMARK riboses en 2-deoxy-riboses in nucleosides (1 ribose + 1 base)
REMARK komen in overgrote meerderheid voor in 2 conformaties:
REMARK C2'-endo en C3'-endo. (W.Saenger (1983) Nucleic-acids, p56).
REMARK DNA komt in 2 vormen voor: A-DNA en B-DNA, verschil: 2-deoxy-
REMARK   ribose heeft de C3'-endo conformatie in A-DNA en de
REMARK   de C2'-endo conformatie in B-DNA.
REMARK   Er is ook Z-DNA, hier ook C2'-endo (of kleine afwijking).
REMARK  W.Saenger (1983) boek over Nucleic-acids, p285).
 
ATMOD 45.11  beta-D-Ribose MCELL 10.529  8.745  8.703  90. 108.45  90.
REMARK   ACTA CRYST B33 1977, 2459-2464,  BRIBO1
REMARK  conformatie: C2'endo of 2E   -C4'-C5'-O5' torsie: gauche,gauche
REMARK   O5' + H5A,H5B beter weg laten ?    ======> see also 45.111
ATOM N1  1.0226  0.2662  0.5292
ATOM C1 0.8789  0.3031  0.4695
ATOM C2 0.7845  0.1665  0.4620
ATOM C3 0.6576  0.2529  0.4618
ATOM C4 0.7144  0.3849  0.5818
ATOM C5 0.7203  0.3583  0.7568
ATOM O4 0.8503  0.4129  0.5769
ATOM O2 0.7699  0.0671  0.3292
ATOM O3 0.6054  0.3169  0.2978
ATOM H1 0.869 0.344 0.365
ATOM H2 0.820 0.106 0.564
ATOM H3 0.589 0.194 0.484
ATOM H4 0.660 0.481 0.547
ATOM O5 0.8124  0.2316  0.8218
ATOM H5A 0.756 0.448 0.822
ATOM H5B 0.640 0.333 0.763
END
 
ATMOD 45.111 BRIBO2 MCELL 4.777  17.259  17.077  90.  90.  90.
REMARK  BETA-D-RIBOSE ACTA CRYST B35 1979, 924-928,  (from nucleotide)
REMARK conformation: C3'endo or 3E,  -C4'-C5'-O5' torsion: gauche,gauche
REMARK   O5' , H5A , H5B : not usefull ?
ATOM N1  0.6957  0.5695  0.3239
ATOM C1 0.8919  0.5743  0.2568
ATOM C2 0.7337  0.5914  0.1807
ATOM C3 0.7431  0.6803  0.1814
ATOM C4 1.0390  0.6948  0.2104
ATOM C5 1.0908  0.7738  0.2455
ATOM O4 1.0816  0.6356  0.2700
ATOM O2 0.8947  0.5644  0.1160
ATOM O3 0.6750  0.7172  0.1115
ATOM H1 0.9837  0.5262  0.2577
ATOM H2 0.5354  0.5592  0.1789
ATOM H3 0.6155  0.6861  0.2213
ATOM H4 1.1778  0.6945  0.1616
ATOM O5 0.8990  0.7881  0.3086
ATOM H5A 1.1009  0.8157  0.2045
ATOM H5B 1.3095  0.7584  0.2785
END
 
ATMOD 45.12 alpha-D-Ribose MCELL 15.469  8.622  12.865  90. 118.33  90.
REMARK  A=alpha ALPHA-D-RIBOSE ACTA CRYST C47 1991, 2076-2079   ARIBO1
REMARK  conformation: 2E (= C2 endo)    -C4-C5-O5 torsion: gauche,gauche
REMARK   O5  not usefull ?       =====> see also 45.121 !!!
ATOM C1 0.8886  0.5205  0.3497
ATOM C2 0.8072  0.4157  0.3458
ATOM C3 0.7350  0.5330  0.3512
ATOM C4 0.8032  0.6615  0.4272
ATOM C5 0.8246  0.6594  0.5546
ATOM O1 0.8639  0.5691  0.2344
ATOM O2 0.7667  0.3219  0.2447
ATOM O3 0.6713  0.5840  0.2335
ATOM O4 0.8923  0.6465  0.4214
ATOM O5 0.8583  0.5120  0.6070
END
 
ATMOD 45.121 ARIBO2 MCELL 10.849  5.460  11.717  90.  103.94  90.
REMARK  ALPHA-D-RIBOSE ACTA CRYST B35 1979, 1277-1280.
REMARK  conform: C3'endo, 3T2  C3'-C4'-C5'-O5' torsie: 176 degr. trans
REMARK   O5' + H5A,H5B beter weg laten ?
ATOM C1 0.7706  0.0696  0.1686
ATOM C2 0.8250 -0.0872  0.0835
ATOM C3 0.9641 -0.1031  0.1512
ATOM C4 0.9512 -0.1346  0.2781
ATOM C5 1.0665 -0.0545  0.3701
ATOM N1  0.6388  0.0149  0.1662
ATOM O2 0.7775 -0.3286  0.0727
ATOM O3 1.0289 -0.3017  0.1128
ATOM O4 0.8474  0.0224  0.2842
ATOM H1 0.778 0.272 0.162
ATOM H2 0.796 0.000 0.000
ATOM H3 1.018 0.031 0.147
ATOM H4 0.926  -0.300 0.294
ATOM O5 1.0467 -0.0723  0.4865
ATOM H5A 1.148  -0.156 0.368
ATOM H5B 1.100 0.138 0.355
END
 
ATMOD 45.21 beta-Fructopyranose MCELL 8.966  12.327  23.837  90. 90. 90.
REMARK ACTA CRYST (1970),B26, 290-299     FRUCTO
REMARK  BETA-D-FRUCTOFURANOSE  conformatie: twist,  4T3
REMARK Furanose ringen kunnen in verschillende conformaties voorkomen
REMARK Furanose ringen van fructose in sucrose en in trisaccharides
REMARK komen voorzover bekend allen in een ongeveer zelfde conformatie
REMARK voor (zie Acta Cryst C40,531), nl de 4T3 conformatie
REMARK De 2 niet aan de ring gebonden OH-groepen (O(1') en O(6))
REMARK kunnen misschien beter weg, dan atomen vanaf O(1') uit lijst weg.
ATOM O1  0.2993  0.3253  0.2008
ATOM C1  0.3850  0.2125  0.2742
ATOM C2  0.2510  0.2399  0.2380
ATOM O2  0.2082  0.1459  0.2082
ATOM C3  0.1113  0.2749  0.2706
ATOM H3  0.1030  0.2310  0.3080
ATOM O3  0.1123  0.3860  0.2811
ATOM C4 -0.0176  0.2366  0.2315
ATOM H4 -0.0200  0.2900  0.2000
ATOM O4 -0.1583  0.2302  0.2559
ATOM C5  0.0480  0.1285  0.2114
ATOM H5  0.0200  0.0670  0.0240
ATOM C6 -0.0054  0.0920  0.1538
ATOM O1 0.3468  0.1279  0.3116
ATOM H1A 0.4700  0.1900  0.2500
ATOM H1B 0.4200  0.2800  0.3000
ATOM O6  0.0463 -0.0138  0.1395
ATOM H6A 0.0340  0.1470  0.1230
ATOM H6B  -0.1210  0.0930  0.1530
END
 
ATMOD 45.51 beta-D-Glucopyranose MCELL  4.893  9.747  29.015 90. 90. 90.
REMARK  beta-D-glucopyranoside       BGLUCO
REMARK Z. Krist. 160, 269-274 (1982).  chair conformation: 4^C 1
REMARK  de ring van beta-D-glucopyranoside komt uitsluitend in deze
REMARK  conformatie voor (D.A Rees: Polysaccharide Shapes (1977) p15).
REMARK  De niet aan ring gebonden O6 beter weg, dan vanaf O6 uit lijst.
ATOM C1  0.0968  1.0116  0.8611
ATOM H1  0.2507  1.0046  0.8407
ATOM O1 -0.1298  1.0721  0.8403
ATOM O10 0.0162  0.8774  0.8762
ATOM C2  0.1673  1.1000  0.9028
ATOM H2  0.0040  1.1108  0.9208
ATOM O2  0.2628  1.2304  0.8889
ATOM C3  0.3873  1.0312  0.9313
ATOM H3  0.5540  1.0292  0.9139
ATOM O3  0.4246  1.1077  0.9728
ATOM C4  0.3112  0.8836  0.9427
ATOM H4  0.1576  0.8855  0.9632
ATOM O4  0.5321  0.8151  0.9643
ATOM C5  0.2366  0.8062  0.8985
ATOM H5  0.3997  0.8029  0.8801
ATOM C6  0.1459  0.6605  0.9064
ATOM O6 -0.0515  0.6431  0.9422
ATOM H6A 0.3041  0.6070  0.9142
ATOM H6B 0.0681  0.6267  0.8783
END
 
ATMOD 45.52 alpha-D-Glucopy- MCELL 13.108  5.138  18.392  90. 103.23 90.
REMARK alpha-D-Glucopyranose, Pyranoses. (6-ringen).            AGLUCO
REMARK Pyranoses veel minder flexibel dan furanoses, chair conformation.
REMARK Z. Krist. 160, 259-267 (1982)  chair conformation:  4^C 1
REMARK  alpha-D-glucopyranoside
REMARK  De niet aan ring gebonden O6 beter weg, dan vanaf O6 uit lijst
ATOM C1  0.7213  0.3748  0.2845
ATOM H1  0.6849  0.4869  0.2453
ATOM O1  0.7305  0.1224  0.2555
ATOM O10 0.6601  0.3768  0.3382
ATOM C2  0.8309  0.4767  0.3156
ATOM H2  0.8255  0.6581  0.3268
ATOM O2  0.8937  0.4585  0.2617
ATOM C3  0.8823  0.3415  0.3891
ATOM H3  0.8944  0.1618  0.3795
ATOM O3  0.9803  0.4592  0.4220
ATOM C4  0.8102  0.3675  0.4417
ATOM H4  0.8023  0.5499  0.4504
ATOM O4  0.8514  0.2477  0.5121
ATOM C5  0.7053  0.2431  0.4065
ATOM H5  0.7197  0.0629  0.3993
ATOM C6  0.6265  0.2595  0.4546
ATOM O6  0.6080  0.5193  0.4749
ATOM H6A 0.6522  0.1605  0.4993
ATOM H6B 0.5615  0.1864  0.4274
END
 
ATMOD 45.61 beta-D-Mannopyranose MCELL 18.287 15.543  8.160  90. 90. 90.
REMARK beta-D-mannopyranose       BMANNO
REMARK Acta Cryst. (1986) C42, 1600-1602  Chair conformation: 4^C 1
REMARK  De niet aan ring gebonden O6 beter weg, dan vanaf O6 uit lijst.
ATOM C1  0.2829  0.1438  0.3827
ATOM O1  0.3387  0.1113  0.2808
ATOM C2  0.3169  0.1928  0.5235
ATOM O2  0.3607  0.2619  0.4575
ATOM C3  0.2555  0.2314  0.6261
ATOM O3  0.2852  0.2879  0.7495
ATOM C4  0.2039  0.2844  0.5209
ATOM O4  0.1406  0.3024  0.6203
ATOM C5  0.1790  0.2316  0.3729
ATOM O5  0.2404  0.2001  0.2854
ATOM C6  0.1326  0.2819  0.2522
ATOM O6  0.1726  0.3547  0.1995
END
 
ATMOD 45.71 beta-D-Arabinopyranose MCELL 7.761 16.563 5.906 90. 90. 90.
REMARK  arabinose    BARABI
REMARK Crystal Struct. Comm.(1979), 8, 19-25. chair conformation: 1^C 4
ATOM C1  0.0284  0.3462 -0.0106
ATOM H1  0.0090  0.3290  0.1420
ATOM O1 -0.1251  0.3758 -0.1014
ATOM C2  0.0884  0.2754 -0.1574
ATOM H2  0.1940  0.2520 -0.0860
ATOM O2 -0.0393  0.2142 -0.1689
ATOM C3  0.1436  0.3049 -0.3893
ATOM H3  0.0420  0.3270 -0.4640
ATOM O3  0.2119  0.2412 -0.5231
ATOM C4  0.2791  0.3711 -0.3636
ATOM H4  0.3070  0.3940 -0.5110
ATOM O4  0.4382  0.3412 -0.2765
ATOM C5  0.2073  0.4370 -0.2153
ATOM O5  0.1589  0.4060  0.0024
ATOM H5  0.1110  0.4610 -0.2950
ATOM H6  0.2890  0.4780 -0.1960
END
 
ATMOD 48.11   Glycine   (pi = 5.97)    C2 H5 N O2
REMARK pi = 5.97
ATOM  C1   2.01  0.07 -0.06
ATOM  C2   0.78 -0.32  0.73
ATOM  O3   2.31 -0.83 -0.99
ATOM  O4   2.67  1.07  0.08
ATOM  N5   0.48  0.68  1.73
ATOM  H3   3.09 -0.38 -1.35
ATOM  H5A  1.31  0.82  2.3
ATOM  H5B  0.39  1.58  1.26
END
 
ATMOD 48.21 gamma-Aminobutyric acid zwitterion    C4 H9 O2 N
REMARK g-Aminobutyric acid zwitterion
ATOM  C1   -0.52 -3.95 -5.61
ATOM  C2   0.92 -4.06 -5.33
ATOM  C3   1.79 -3.43 -6.41
ATOM  C4   3.28 -3.69 -6.17
ATOM  O5   -0.98 -3.39 -6.58
ATOM  O6   -1.43 -4.50 -4.76
ATOM  N7   3.65 -3.09 -4.9
END
 
ATMOD 50.11   Cephalosporin-C     C8 H4 N2 S O
ATOM  N1   0.88  0.42  0.87
ATOM  C2   0.24  1.75  0.92
ATOM  S3   1.41  2.83  0.06
ATOM  C4   3.03  1.06  1.5
ATOM  C5   2.14  0.06  1.29
ATOM  C6   4.45  0.87  1.98
ATOM  C7   2.72  2.52  1.29
ATOM  C8   -0.11 -0.1  0.14
ATOM  C9   -0.93  1.17  0.07
ATOM  C10  2.45 -1.25  1.49
ATOM  O11  -0.18 -1.21 -0.39
ATOM  N12  -1.09  1.65 -1.28
END
 
ATMOD 51.11   Estradiol      C18 H20 O2
ATOM  C1   -3.95 -0.3  0.81
ATOM  C2   -3.44 -0.01 -0.47
ATOM  C3   -2.06  0.15 -0.69
ATOM  C4   -1.13  0.02  0.36
ATOM  C5   -1.63 -0.28  1.65
ATOM  C6   -3.01 -0.43  1.84
ATOM  C7   0.36  0.18  0.11
ATOM  C8   -0.71 -0.46  2.84
ATOM  C9   1.13  0.45  1.42
ATOM  C10  0.76 -0.63  2.45
ATOM  C11  0.74  1.22 -0.97
ATOM  C12  2.63  0.5  1.12
ATOM  C13  2.27  1.35 -1.18
ATOM  C14  3.0  1.63  0.15
ATOM  C15  3.63  0.67  2.27
ATOM  C16  4.53  1.43  0.11
ATOM  C17  2.66  3.05  0.65
ATOM  C18  4.92  1.15  1.57
ATOM  O19  -5.28 -0.45  1.03
ATOM  O20  5.2  2.56 -0.42
END
 
ATMOD 51.12   Testosterone      C19 H21 O2
ATOM  C1   -3.71 -1.37 -0.44
ATOM  C2   -3.19 -0.41 -1.5
ATOM  C3   -1.70 -0.11 -1.31
ATOM  C4   -1.34  0.39  0.11
ATOM  C5   -2.00 -0.53  1.12
ATOM  C6   -3.11 -1.34  0.82
ATOM  C7   0.22  0.34  0.27
ATOM  C8   -1.50 -0.46  2.55
ATOM  C9   0.68  0.49  1.74
ATOM  C10  0.03 -0.59  2.61
ATOM  C11  0.98  1.29 -0.68
ATOM  C12  2.21  0.41  1.81
ATOM  C13  2.51  1.24 -0.5
ATOM  C14  2.91  1.49  0.96
ATOM  C15  -1.91  1.81  0.32
ATOM  C16  2.91  0.51  3.17
ATOM  C17  4.38  1.16  1.3
ATOM  C18  2.59  2.94  1.38
ATOM  C19  4.37  0.87  2.82
ATOM  O20  -4.65 -2.09 -0.69
ATOM  O21  5.26  2.22  0.97
END
 
ATMOD 51.13   5a-Steroid       C19 H26
ATOM  C1   -3.86 -1.03 -0.51
ATOM  C2   -3.27  0.02 -1.47
ATOM  C3   -1.74  0.11 -1.33
ATOM  C4   -1.26  0.4  0.12
ATOM  C5   -1.89 -0.69  1.04
ATOM  C6   -3.42 -0.77  0.93
ATOM  C7   0.29  0.26  0.22
ATOM  C8   -1.43 -0.56  2.5
ATOM  C9   0.8  0.35  1.69
ATOM  C10  0.10 -0.68  2.59
ATOM  C11  1.09  1.19 -0.72
ATOM  C12  2.32  0.16  1.71
ATOM  C13  2.62  1.04 -0.59
ATOM  C14  3.07  1.22  0.87
ATOM  C15  -1.71  1.83  0.51
ATOM  C16  3.06  0.18  3.05
ATOM  C17  4.53  0.81  1.16
ATOM  C18  2.87  2.68  1.33
ATOM  C19  4.53  0.44  2.66
END
 
ATMOD 51.14   Cortisone      C20 H19 O3
ATOM  C1   -3.88 -1.10 -0.36
ATOM  C2   -3.30 -0.20 -1.43
ATOM  C3   -1.79 -0.02 -1.28
ATOM  C4   -1.35  0.45  0.13
ATOM  C5   -2.05 -0.43  1.16
ATOM  C6   -3.23 -1.15  0.89
ATOM  C7   0.2  0.3  0.26
ATOM  C8   -1.50 -0.43  2.57
ATOM  C9   0.71  0.41  1.71
ATOM  C10  0.02 -0.65  2.58
ATOM  C11  1.05  1.14 -0.7
ATOM  C12  2.23  0.27  1.76
ATOM  C13  2.56  1.03 -0.58
ATOM  C14  2.97  1.31  0.88
ATOM  C15  -1.81  1.91  0.38
ATOM  C16  2.93  0.39  3.12
ATOM  C17  4.45  1.03  1.26
ATOM  C18  2.6  2.77  1.22
ATOM  C19  4.38  0.81  2.79
ATOM  O20  -4.88 -1.74 -0.58
ATOM  O21  0.58  1.85 -1.57
ATOM  O22  4.88 -0.19  0.67
ATOM  C23  5.39  2.12  0.77
END
 
ATMOD 51.15   Progesterone skeleton    C20 H21 O
ATOM  C1   -3.77 -1.31 -0.42
ATOM  C2   -3.23 -0.37 -1.49
ATOM  C3   -1.73 -0.10 -1.31
ATOM  C4   -1.35  0.4  0.11
ATOM  C5   -2.02 -0.51  1.13
ATOM  C6   -3.15 -1.3  0.84
ATOM  C7   0.2  0.33  0.27
ATOM  C8   -1.51 -0.47  2.55
ATOM  C9   0.67  0.47  1.74
ATOM  C10  0.01 -0.62  2.6
ATOM  C11  0.98  1.28 -0.67
ATOM  C12  2.2  0.39  1.81
ATOM  C13  2.51  1.23 -0.49
ATOM  C14  2.9  1.48  0.97
ATOM  C15  -1.9  1.82  0.33
ATOM  C16  2.88  0.48  3.18
ATOM  C17  4.38  1.18  1.34
ATOM  C18  2.54  2.92  1.4
ATOM  C19  4.33  0.88  2.85
ATOM  O20  -4.73 -2.00 -0.66
ATOM  C21  5.44  2.19  0.92
END
 
ATMOD 51.16   Cholesterol skeleton     C20 H22 O
ATOM  C1   -2.75 -1.11  0.63
ATOM  C2   -2.55 -0.08 -0.49
ATOM  C3   -1.12 -0.17 -1.06
ATOM  C4   0.0 0.0  0.0
ATOM  C5   -0.31 -0.93  1.17
ATOM  C6   -1.71 -0.9  1.74
ATOM  C7   1.37 -0.37 -0.65
ATOM  C8   0.62 -1.72  1.73
ATOM  C9   2.46 -0.63  0.41
ATOM  C10  2.05 -1.82  1.29
ATOM  C11  1.85  0.60 -1.76
ATOM  C12  3.82 -0.89 -0.25
ATOM  C13  3.26  0.31 -2.31
ATOM  C14  4.3  0.25 -1.18
ATOM  C15  0.0 1.45  0.53
ATOM  C16  5.01 -1.16  0.67
ATOM  C17  5.71 -0.29 -1.56
ATOM  C18  4.43  1.62 -0.47
ATOM  C19  6.23 -0.90 -0.24
ATOM  O20  -4.06 -0.96  1.15
ATOM  C21  6.74  0.67 -2.22
END
 
ATMOD 51.17 Ster1  MCELL 10.882  7.394 14.054 90.  94.52 90.
ATOM C1  -0.0827   0.0484   0.3445
ATOM C2  -0.0526   0.0101   0.2410
ATOM C3  -0.0093   0.1808   0.1945
ATOM C4  -0.1055   0.3293   0.1970
ATOM C5  -0.1323   0.3674   0.3016
ATOM C6  -0.2178   0.5301   0.3107
ATOM C7  -0.2296   0.5764   0.4151
ATOM C8  -0.2710   0.4140   0.4730
ATOM C9  -0.1854   0.2505   0.4592
ATOM C10 -0.1794   0.1974   0.3530
ATOM C11 -0.2116   0.0903   0.5255
ATOM C12 -0.2101   0.1479   0.6319
ATOM C13 -0.3008   0.3033   0.6431
ATOM C14 -0.2633   0.4583   0.5790
ATOM C15 -0.3265   0.6264   0.6181
ATOM C16 -0.3146   0.5820   0.7230
ATOM C17 -0.2940   0.4050   0.7386
ATOM C18 -0.4348   0.2382   0.6204
ATOM C19 -0.3048   0.1311   0.3085
ATOM C20 -0.2704   0.3156   0.8343
ATOM O3   0.0170   0.1343   0.0933
END
 
ATMOD 51.18 Ster2  MCELL 14.950 9.248 12.597 90. 100.98 90.
ATOM C1   0.9188   0.1626   0.4350
ATOM C2   0.8316   0.1323   0.4491
ATOM C3   0.7818   0.0261   0.3883
ATOM C4   0.8226  -0.0557   0.3168
ATOM C5   0.9099  -0.0249   0.3033
ATOM C6   0.9450  -0.1072   0.2150
ATOM C7   1.0460  -0.0837   0.2174
ATOM C8   1.1029  -0.0163   0.3157
ATOM C9   1.0541   0.1266   0.3400
ATOM C10  0.9599   0.0876   0.3607
ATOM C11  1.1093   0.2211   0.4273
ATOM C12  1.2084   0.2433   0.4121
ATOM C13  1.2546   0.0990   0.4041
ATOM C14  1.2022   0.0133   0.3082
ATOM C15  1.2652  -0.1126   0.2955
ATOM C16  1.3625  -0.0449   0.3272
ATOM C17  1.3479   0.1078   0.3689
ATOM C18  1.2668   0.0157   0.5121
ATOM N7   1.0865  -0.1156   0.1395
ATOM O3   0.6928  -0.0053   0.3894
ATOM O6   0.8897  -0.0626   0.1155
ATOM O17  1.4229   0.1493   0.4515
END
 
ATMOD 51.19 Ster3  MCELL 9.211 13.201 16.031 90.  90.  90.
ATOM C1   0.0324   0.1399   0.0452
ATOM C2   0.1391   0.2134   0.0846
ATOM C3   0.2722   0.1609   0.1199
ATOM C4   0.3429   0.0948   0.0535
ATOM C5   0.2349   0.0203   0.0149
ATOM C6   0.3055  -0.0513  -0.0459
ATOM C7   0.2013  -0.1344  -0.0727
ATOM C8   0.0588  -0.0910  -0.1072
ATOM C9  -0.0078  -0.0093  -0.0494
ATOM C10  0.1006   0.0746  -0.0239
ATOM C11 -0.1530   0.0294  -0.0866
ATOM C12 -0.2604  -0.0529  -0.1119
ATOM C13 -0.1914  -0.1299  -0.1685
ATOM C14 -0.0538  -0.1710  -0.1238
ATOM C15 -0.0175  -0.2673  -0.1726
ATOM C16 -0.1698  -0.3050  -0.1925
ATOM C17 -0.2657  -0.2306  -0.1869
ATOM C18 -0.1526  -0.0813  -0.2539
ATOM C19  0.1425   0.1399  -0.0977
ATOM C20 -0.4213  -0.2421  -0.2031
ATOM O3   0.2387   0.0960   0.1890
ATOM O7   0.1628  -0.1952  -0.0015
ATOM O14 -0.1026  -0.2075  -0.0433
END
 
ATMOD 51.20 Ster4 MCELL 7.244 9.959 13.727 90. 102.2 90.
REMARK y(C17) 0.0009 ipv 0.00009
ATOM C1  -0.0357   0.1029   0.7109
ATOM C2  -0.1177   0.1019   0.5981
ATOM C3   0.0413   0.1160   0.5398
ATOM C4   0.1946   0.0115   0.5719
ATOM C5   0.2748   0.0161   0.6851
ATOM C6   0.4414  -0.0783   0.7194
ATOM C7   0.5315  -0.0552   0.8283
ATOM C8   0.3875  -0.0670   0.8957
ATOM C9   0.2139   0.0218   0.8569
ATOM C10  0.1179  -0.0041   0.7458
ATOM C11  0.0731   0.0158   0.9274
ATOM C12  0.1743   0.0492   1.0341
ATOM C13  0.3387  -0.0430   1.0761
ATOM C14  0.4732  -0.0237   1.0021
ATOM C15  0.6554  -0.0877   1.0568
ATOM C16  0.6637  -0.0552   1.1673
ATOM C17  0.4666  -0.0009   1.1765
ATOM C18  0.2717  -0.1896   1.0786
ATOM C19  0.0308  -0.1446   0.7319
ATOM C20  0.4106  -0.0480   1.2731
ATOM O12  0.1318   0.1478   1.0766
END
 
ATMOD 51.21 Ster5  MCELL  6.4939 11.8032 35.020 90. 90. 90.
ATOM C1   0.5194   0.5186   0.0895
ATOM C2   0.4849   0.6283   0.0682
ATOM C3   0.6401   0.7157   0.0795
ATOM C4   0.8504   0.6651   0.0720
ATOM C5   0.8875   0.5545   0.0939
ATOM C6   0.9120   0.5713   0.1373
ATOM C7   0.9983   0.4661   0.1551
ATOM C8   0.9571   0.3554   0.1347
ATOM C9   0.7451   0.3599   0.1141
ATOM C10  0.7266   0.4633   0.0859
ATOM C11  0.6959   0.2470   0.0957
ATOM C12  0.7055   0.1499   0.1252
ATOM C13  0.9230   0.1376   0.1442
ATOM C14  0.9794   0.2531   0.1625
ATOM C15  0.8407   0.2584   0.1980
ATOM C16  0.8153   0.1355   0.2103
ATOM C17  0.8849   0.0609   0.1778
ATOM C18  1.0807   0.0968   0.1158
ATOM C19  0.764    0.4227   0.0460
ATOM C21  0.6031   0.8270   0.0579
ATOM O1   0.3885   0.4803   0.1109
ATOM O7   1.0971   0.4714   0.1847
ATOM O14  1.1901   0.2441   0.1730
ATOM O17  1.0758   0.0042   0.1909
END
 
ATMOD 58.11   Morphine skeleton     C17 H19 O3 N
ATOM  C1   -1.38  1.69  0.58
ATOM  C2   -1.78  3.02  0.81
ATOM  C3   -0.83  4.02  0.52
ATOM  C4   0.44  3.73 -0.01
ATOM  C5   0.83  2.40 -0.25
ATOM  C6   -0.1  1.42  0.09
ATOM  C7   2.13  2.00 -0.9
ATOM  C8   2.27  0.47 -1.11
ATOM  C9   0.90 -0.23 -1.34
ATOM  C10  0.07 -0.05 -0.07
ATOM  C11  0.11  0.30 -2.51
ATOM  C12  -1.43 -0.45 -0.07
ATOM  C13  -2.00 -0.57 -1.5
ATOM  C14  -1.22  0.16 -2.57
ATOM  O15  -2.12  0.55  0.7
ATOM  O16  -3.03  3.31  1.27
ATOM  O17  -3.36 -0.17 -1.53
ATOM  C20  0.82 -0.65  1.14
ATOM  N21  2.97 -0.24 -0.02
ATOM  C22  2.25 -0.13  1.25
ATOM  C23  4.37  0.17  0.13
END
 
ATMOD 58.21 Strychnine MCELL 11.267 11.892 12.105 90. 90. 90.
REMARK STRYTA
REMARK Strychnine  ZZZUEE01, CCDB, Acta Cryst. (1985). C41, 990-994
ATOM   C1 -0.29460  0.33970  0.26320
ATOM   C2 -0.41720  0.34070  0.24710
ATOM   C3 -0.46610  0.25070  0.18870
ATOM   C4 -0.39820  0.16400  0.14810
ATOM   C5 -0.27680  0.16630  0.16290
ATOM   C6 -0.22470  0.25420  0.22040
ATOM   C7 -0.09570  0.27880  0.23840
ATOM   C8 -0.09920  0.37520  0.32530
ATOM   C9 -0.01650  0.17850  0.27130
ATOM   C10 0.09580  0.31020  0.16350
ATOM   C11 -0.03380  0.31720  0.13100
ATOM   C12 -0.01760  0.15150  0.39370
ATOM   C13  0.02260  0.25490  0.45760
ATOM   C14 -0.07610  0.34240  0.44560
ATOM   C15  0.19120  0.22050  0.32290
ATOM   C16  0.14340  0.29230  0.41520
ATOM   C17  0.19800  0.38250  0.45380
ATOM   C18  0.14370  0.45790  0.53900
ATOM   C19 -0.06790  0.45250  0.51270
ATOM   C20 -0.16680  0.53280  0.47760
ATOM   C21 -0.26190  0.48670  0.40380
ATOM   N1 -0.22340  0.41769  0.32050
ATOM   N2  0.10520  0.20910  0.23290
ATOM   O1 -0.36660  0.51030  0.41530
ATOM   O2  0.03974  0.51361  0.49800
END
 
ATMOD 58.22 Strychnine-cation MCELL 7.411 8.058 30.743 90.90. 90.
REMARK   (Acta Chemica Scandinavica B39 (1985) 705-716)    STRYTC
REMARK Strychnine cation (Refcode=DEVGAM, Cambridge Cryst. Data Base)
ATOM   O17 0.50520  -0.76860  0.86970
ATOM   O23 0.94360  -0.73260  0.97970
ATOM   N1  0.91820  -0.55810  0.92130
ATOM   N4  0.67490  -0.20720  0.81690
ATOM   C2  0.79050  -0.49800  0.88690
ATOM   C3  0.71580  -0.19230  0.86580
ATOM   C5  0.81910  -0.31650  0.79690
ATOM   C6  0.96720  -0.32460  0.83080
ATOM   C7  0.86360  -0.32180  0.87470
ATOM   C8  0.98660  -0.28130  0.91270
ATOM   C9  1.06850  -0.13200  0.92320
ATOM   C10 1.18770  -0.12720  0.95900
ATOM   C11 1.22550  -0.27120  0.98170
ATOM   C12 1.14570  -0.42280  0.97130
ATOM   C13 1.02090  -0.42360  0.93700
ATOM   C14 0.54350  -0.21070  0.89200
ATOM   C15 0.46880  -0.38520  0.88460
ATOM   C16 0.60150  -0.50660  0.90670
ATOM   C17 0.54960  -0.69000  0.91020
ATOM   C18 0.34630  -0.70700  0.84830
ATOM   C19 0.38810  -0.56000  0.82000
ATOM   C20 0.44480  -0.41640  0.83590
ATOM   C21 0.48650  -0.26890  0.80750
ATOM   C22 0.71210  -0.79000  0.92660
ATOM   C23 0.86640  -0.69280  0.94620
END
 
ATMOD 58.51 Vincadifform. MCELL 10.09 13.406 13.625 90. 90. 90.
REMARK   ActaC  C49 (1993) 1688-1691       VincadifformX
ATOM   N1   .1150  .3637  .2951
ATOM   C2   .2331  .3115  .3019
ATOM   C3   .2333  .2357  .2194
ATOM   C4   .0862  .2251  .2010
ATOM   C9   .0226  .3063  .2422
ATOM   C10   .3270  .3171  .3721
ATOM   C11   .4317  .2366  .3747
ATOM   C12   .3698  .1339  .3469
ATOM   C13   .4749  .0500  .3501
ATOM   C14   .5781  .0546  .2692
ATOM   C15   .5151  .0657  .1697
ATOM   N16   .4306  .1530  .1738
ATOM   C17   .3763  .1932  .0831
ATOM   C18   .2985  .2794  .1231
ATOM   C19   .3199  .1430  .2407
END
 
ATMOD 58.52 Oxotabersonine 10.677 10.677 35.268  90. 90.  90.
REMARK   ActaC  C49 (1993) 1688-1691
ATOM   N1   .1689  -.2968  .0799
ATOM   C2   .1912  -.3933  .1054
ATOM   C3   .2330  -.3324  .1418
ATOM   C4   .2715  -.2030  .1291
ATOM   C9   .2227  -.1858  .0929
ATOM   C10   .1842  -.5179  .1006
ATOM   C11   .2368  -.5969  .1328
ATOM   C12   .3590  -.5396  .1477
ATOM   C13   .4134  -.6196  .1792
ATOM   C14   .3929  -.6018  .2153
ATOM   C15   .3055  -.5073  .2290
ATOM   N16   .2717  -.4217  .2024
ATOM   C17   .1765  -.3281  .2081
ATOM   C18   .1191  -.3214  .1692
ATOM   C19   .3293  -.4111  .1653
ATOM   O26   .2595  -.5078  .2612
END
 
ATMOD 59.11   (+)Biotin skeleton     C6 H7 N2 S O
ATOM  C1   1.52 -0.01  0.01
ATOM  N2   1.87  1.38  0.3
ATOM  C3   0.79  2.13  0.49
ATOM  N4   -0.32  1.41  0.35
ATOM  C5   -0.03  0.01  0.05
ATOM  C6   2.04 -0.96  1.1
ATOM  C7   -0.52 -0.97  1.12
ATOM  S8   0.77 -0.81  2.4
ATOM  O9   0.81  3.33  0.74
ATOM  C10  -1.90 -0.62  1.66
END
 
ATMOD 59.21   Gliotoxin skeleton    C13 H7 N2 S2 O3
ATOM  C1   3.1  0.62 -1.72
ATOM  N2   3.39 -0.54 -2.34
ATOM  C3   2.27 -1.39 -2.79
ATOM  C4   1.62  0.91 -1.53
ATOM  S5   0.95  1.28 -3.19
ATOM  S6   1.46 -0.48 -4.16
ATOM  N7   0.91 -0.30 -1.08
ATOM  C8   1.21 -1.46 -1.68
ATOM  O9   3.97  1.40 -1.34
ATOM  C10  4.73 -0.97 -2.67
ATOM  C11  -0.04 -0.01 -0.03
ATOM  O12  0.66 -2.51 -1.37
ATOM  C13  2.67 -2.79 -3.24
ATOM  C14  1.3  2.01 -0.51
ATOM  C15  0.0 1.49  0.02
ATOM  C16  -1.48 -0.49 -0.26
ATOM  C17  -1.02  2.24  0.47
ATOM  C18  -2.46  0.27  0.58
ATOM  C19  -2.25  1.56  0.91
ATOM  O20  -1.57 -1.86  0.05
END
 
ATMOD 63.11 Silano-derivative MCELL 16.43 10.819 15.536 90.105.52 90.
REMARK staggered   Acta Cryst (1993).C49,1201           SILANOX
ATOM  SI   0.05050  0.22594  0.75124
ATOM  O1   0.05323  0.0756  0.73645
ATOM  C1   0.1290  0.2718  0.8568
ATOM  C2   -0.0557  0.2825  0.7541
ATOM  C3   0.0807  0.2916  0.6518
ATOM  C4   0.1633  0.2336  0.6436
ATOM  C5   0.0944  0.4321  0.6632
ATOM  C6   0.0125  0.2631  0.5661
END
 
ATMOD 64.31 CLAM2 MCELL 13.4140 8.0786 10.3342 90. 91.674 90.
ATOM P1   0.05951   0.02037  -0.26305
ATOM O2   0.06421   0.16406  -0.15655
ATOM O3   0.16527  -0.07053  -0.24193
ATOM O4   0.06067   0.10314  -0.39116
ATOM O5  -0.02192  -0.09669  -0.23791
ATOM C6   0.09102   0.10990  -0.02637
ATOM C7   0.19410   0.02700  -0.02041
ATOM C8   0.18770  -0.12516  -0.11095
END
 
ATMOD Cu-bipyridine 67.51 MCELL 13.95 10. 13.95 90. 120. 90.
REMARK  CUBIPY  model constructed ....
ATOM  CU   0.268 0.0 0.220
ATOM  N1  0.1  0.0  0.1
ATOM  C2  0.1  0.0  0.0
ATOM  C3  0.0  0.0 -0.1
ATOM  C4 -0.1  0.0 -0.1
ATOM  C5 -0.1  0.0  0.0
ATOM  C6  0.0  0.0  0.1
ATOM  N7  0.308 0.0  0.1
ATOM  C8  0.208 0.0  0.0
ATOM  C9  0.208 0.0 -0.1
ATOM  C10  0.308 0.0 -0.1
ATOM  C11  0.408 0.0  0.0
ATOM  C12  0.408 0.0  0.1
ATOM  C13 -0.208 0.0  0.0
END
 
ATMOD 90.01 HUMMEL  MCELL 16.21 8.99 18.67 90. 102.92 90. CALIX
REMARK  Calix..
ATOM  O7      0.23329  0.23033  0.09636
ATOM  O17      0.33994  0.44947  0.14803
ATOM  O27      0.39610  0.41711  0.02669
ATOM  O37      0.29697  0.18553  -0.02411
ATOM  C1      0.14705  0.27001  0.08226
ATOM  C2      0.09191  0.20681  0.02337
ATOM  C3      0.00734  0.24516  0.01171
ATOM  C4      -0.02341  0.34307  0.05714
ATOM  C5      0.03498  0.40711  0.11432
ATOM  C6      0.12066  0.37117  0.12831
ATOM  C9      -0.11633  0.37955  0.04386
ATOM  C10      0.18096  0.45019  0.19075
ATOM  C11      0.29737  0.58258  0.14380
ATOM  C12      0.22148  0.58861  0.16637
ATOM  C13      0.18131  0.72596  0.16447
ATOM  C14      0.21426  0.85171  0.13959
ATOM  C15      0.29072  0.84151  0.11785
ATOM  C16      0.33369  0.70813  0.11916
ATOM  C20      0.41679  0.70398  0.09475
ATOM  C21      0.40516  0.68184  0.01258
ATOM  C22      0.39179  0.53997  -0.01993
ATOM  C23      0.37571  0.52029  -0.09535
ATOM  C24      0.37495  0.64254  -0.13849
ATOM  C25      0.39001  0.78584  -0.10910
ATOM  C26      0.40378  0.80199  -0.03432
ATOM  C29      0.39112  0.92023  -0.15867
ATOM  C30      0.35470  0.36770  -0.12929
ATOM  C31      0.26323  0.32095  -0.13587
ATOM  C32      0.20275  0.36812  -0.19598
ATOM  C33      0.11835  0.32889  -0.20411
ATOM  C34      0.09475  0.24125  -0.15209
ATOM  C35      0.15203  0.19393  -0.09071
ATOM  C36      0.23598  0.23561  -0.08422
ATOM  C40      0.12224  0.10769  -0.03149
END
 
ATMOD 90.02 BIYDAO  MCELL 13.64 13.15 14.95 85.03 73.96 93.99 CALIX
REMARK   Calix...
ATOM  C11   -0.46320  0.82000  0.38500
ATOM  C21   -0.48270  0.71950  0.42640
ATOM  C31   -0.56600  0.69530  0.50690
ATOM  C41   -0.63230  0.76760  0.54110
ATOM  C51   -0.61540  0.86420  0.49120
ATOM  C61   -0.53020  0.89310  0.41230
ATOM  C71   -0.71300  0.74140  0.63730
ATOM  C111   -0.40800  0.63650  0.38590
ATOM  C121   -0.28640  0.88290  0.33560
ATOM  O11   -0.37160  0.84860  0.31010
ATOM  C12   -0.59860  0.96330  0.23040
ATOM  C22   -0.59680  1.01190  0.31000
ATOM  C32   -0.67970  1.07280  0.34070
ATOM  C42   -0.75800  1.08160  0.29800
ATOM  C52   -0.75370  1.02870  0.21940
ATOM  C62   -0.67320  0.96960  0.18460
ATOM  C72   -0.84640  1.14850  0.33580
ATOM  C112   -0.51230  1.00250  0.35960
ATOM  C122   -0.42510  0.94560  0.13380
ATOM  O12   -0.51750  0.90090  0.19350
ATOM  C13   -0.64570  0.71550  0.12160
ATOM  C23   -0.70810  0.79550  0.14530
ATOM  C33   -0.80080  0.76730  0.20970
ATOM  C43   -0.83380  0.66660  0.25070
ATOM  C53   -0.76260  0.59360  0.22890
ATOM  C63   -0.66860  0.61740  0.16540
ATOM  C73   -0.94370  0.63870  0.32190
ATOM  C113   -0.67410  0.90630  0.10460
ATOM  C123   -0.55460  0.72230  -0.04210
ATOM  O13   -0.55120  0.74030  0.04650
ATOM  C14   -0.49690  0.58400  0.26410
ATOM  C24   -0.49460  0.56710  0.17380
ATOM  C34   -0.39770  0.57300  0.10680
ATOM  C44   -0.30740  0.59640  0.12820
ATOM  C54   -0.31420  0.62130  0.21960
ATOM  C64   -0.40820  0.61410  0.28870
ATOM  C74   -0.20160  0.59610  0.05480
ATOM  C114   -0.59200  0.53780  0.14530
ATOM  C124   -0.62920  0.48030  0.37660
ATOM  O14   -0.59060  0.57480  0.33380
END
 
ATMOD 90.03 DAKSEN  MCELL 12.43 15. 17.23 103.01 102.97 94.68 CALIX
REMARK  Calix...
ATOM  C1     -0.17580  0.21880  0.88300
ATOM  C2     -0.28720  0.19190  0.87810
ATOM  C3     -0.33610  0.24390  0.93400
ATOM  C4     -0.27300  0.32450  0.99300
ATOM  C5     -0.16450  0.35050  0.99230
ATOM  C6     -0.11520  0.29890  0.93750
ATOM  C7     -0.36080  0.11370  0.80800
ATOM  C8     -0.33020  0.38510  1.05350
ATOM  C12    -0.10450  0.07640  0.83110
ATOM  O1     -0.12180  0.16860  0.82630
ATOM  C16    -0.35160  0.10380  0.66050
ATOM  C17    -0.37210  0.13780  0.59050
ATOM  C18    -0.43570  0.20670  0.58560
ATOM  C19    -0.47700  0.24660  0.65190
ATOM  C20    -0.45350  0.21790  0.72280
ATOM  C21    -0.38730  0.14630  0.72820
ATOM  C22    -0.31720  0.10060  0.51860
ATOM  C23    -0.55610  0.31940  0.64090
ATOM  C27    -0.35300  -0.05790  0.61320
ATOM  O4     -0.29290  0.02810  0.66450
ATOM  C31    -0.12990  0.20430  0.57030
ATOM  C32    -0.05820  0.27920  0.57200
ATOM  C33    -0.08620  0.32820  0.51460
ATOM  C34    -0.19000  0.30610  0.45440
ATOM  C35    -0.26230  0.23000  0.45650
ATOM  C36    -0.23370  0.17800  0.51460
ATOM  C37     0.04940  0.31650  0.64390
ATOM  C38    -0.22230  0.36450  0.39370
ATOM  C42    -0.01710  0.10290  0.63250
ATOM  O7     -0.10750  0.15390  0.63050
ATOM  C46     0.03360  0.33270  0.79100
ATOM  C47    -0.00830  0.37240  0.85640
ATOM  C48    -0.06990  0.44680  0.85230
ATOM  C49    -0.09000  0.47940  0.78160
ATOM  C50    -0.04870  0.43800  0.71530
ATOM  C51     0.01180  0.36560  0.72070
ATOM  C52     0.00320  0.33320  0.93270
ATOM  C53    -0.15410  0.56220  0.77590
ATOM  C57     0.20700  0.28610  0.83820
ATOM  O10     0.09270  0.25800  0.79260
END
 
ATMOD 90.04 DUTBUT MCELL 14.836 14.836 26.72 90. 90. 90. CALIX
REMARK  Calix...
ATOM  O1    0.10390   0.21480  0.05140
ATOM  O1A    0.28520   0.10390  0.05140
ATOM  O1B    0.39610   0.28520  0.05140
ATOM  O1C    0.21480   0.39610  0.05140
ATOM  C1    0.07010   0.20230  0.00210
ATOM  C1A    0.29770   0.07010  0.00210
ATOM  C1B    0.42990   0.29770  0.00210
ATOM  C1C    0.20230   0.42990  0.00210
ATOM  C2    0.07620   0.11790 -0.02040
ATOM  C2A    0.38210   0.07620 -0.02040
ATOM  C2B    0.42380   0.38210 -0.02040
ATOM  C2C    0.11790   0.42380 -0.02040
ATOM  C3    0.03700   0.11060 -0.06790
ATOM  C3A    0.38940   0.03700 -0.06790
ATOM  C3B    0.46300   0.38940 -0.06790
ATOM  C3C    0.11060   0.46300 -0.06790
ATOM  C4    -0.00480   0.18450 -0.09180
ATOM  C4A    0.31550  -0.00480 -0.09180
ATOM  C4B    0.50480   0.31550 -0.09180
ATOM  C4C    0.18450   0.50480 -0.09180
ATOM  C5    -0.00350   0.26800 -0.06820
ATOM  C5A    0.23200  -0.00350 -0.06820
ATOM  C5B    0.50350   0.23200 -0.06820
ATOM  C5C    0.26800   0.50350 -0.06820
ATOM  C6    0.03380   0.27950 -0.02080
ATOM  C6A    0.22050   0.03380 -0.02080
ATOM  C6B    0.46620   0.22050 -0.02080
ATOM  C6C    0.27950   0.46620 -0.02080
ATOM  C7    0.12680   0.04000  0.00190
ATOM  C7A    0.46000   0.12680  0.00190
ATOM  C7B    0.37320   0.46000  0.00190
ATOM  C7C    0.04000   0.37320  0.00190
ATOM  C8    -0.05120   0.17160 -0.14270
ATOM  C8A    0.32840  -0.05120 -0.14270
ATOM  C8B    0.55120   0.32840 -0.14270
ATOM  C8C    0.17160   0.55120 -0.14270
ATOM  C12    0.05070   0.17940  0.08760
ATOM  C12A   0.32060   0.05070  0.08760
ATOM  C12B   0.44930   0.32060  0.08760
ATOM  C12C   0.17940   0.44930  0.08760
END
 
ATMOD 90.05 FAZKEW MCELL 28.83 19.12 26.24 90. 90. 90. CALIX
REMARK   Calix...
ATOM  C1    0.38450  0.18620  0.41270
ATOM  C2    0.33660  0.18120  0.41230
ATOM  C3    0.31180  0.22230  0.37900
ATOM  C4    0.33360  0.26360  0.34170
ATOM  C5    0.38200  0.26650  0.34210
ATOM  C6    0.40710  0.22870  0.37850
ATOM  O1    0.26300  0.21890  0.37890
ATOM  C7    0.24080  0.28220  0.39800
ATOM  C13    0.46130  0.24060  0.38230
ATOM  C17    0.31330  0.13130  0.44910
ATOM  C18    0.35730  -0.07450  0.40420
ATOM  C19    0.32380  -0.04100  0.37510
ATOM  C20    0.30620  0.02300  0.39300
ATOM  C21    0.32380  0.05670  0.43500
ATOM  C22    0.35770  0.01930  0.46350
ATOM  C23    0.37400  -0.04510  0.44820
ATOM  O3    0.27360  0.05750  0.36130
ATOM  C24    0.22930  0.07500  0.38340
ATOM  C30    0.41250  -0.08280  0.47960
ATOM  C34    0.30910  -0.06820  0.32260
ATOM  C35    0.38210  0.05410  0.21090
ATOM  C36    0.33340  0.05390  0.21040
ATOM  C37    0.31000  0.01230  0.24490
ATOM  C38    0.33440  -0.02760  0.28020
ATOM  C39    0.38250  -0.02720  0.27820
ATOM  C40    0.40630  0.01230  0.24530
ATOM  O5    0.26150  0.01220  0.24500
ATOM  C41    0.24030  -0.05200  0.22780
ATOM  C47    0.45930  0.00940  0.24350
ATOM  C51    0.30800  0.10290  0.17440
ATOM  C52    0.35360  0.30830  0.21770
ATOM  C53    0.31970  0.27360  0.24860
ATOM  C54    0.30180  0.21050  0.23050
ATOM  C55    0.31860  0.17810  0.18740
ATOM  C56    0.35120  0.21500  0.15770
ATOM  C57    0.36800  0.28140  0.17270
ATOM  O7    0.26980  0.17770  0.26200
ATOM  C58    0.22520  0.16020  0.24170
ATOM  C64    0.40550  0.31790  0.13790
ATOM  C68    0.30720  0.30200  0.30000
END
 
ATMOD 90.06 FUTKEK  MCELL 12.062 21.175 21.596 90. 100.78 90. CALIX
REMARK  Calix..
REMARK ATOM  AL1   0.15570  0.12320  0.61160
REMARK ATOM  AL1B   -0.15570  0.12320  0.88840
ATOM  O1    0.09870  0.06770  0.66640
ATOM  O2    -0.12170  -0.09340  0.67580
ATOM  O1B   -0.09870  0.06770  0.83360
ATOM  O2B    0.12170  -0.09340  0.82420
ATOM  C25   -0.03460  -0.02300  0.58150
ATOM  C25B   0.03460  -0.02300  0.91850
ATOM  C20    0.04420  -0.15680  0.70040
ATOM  C20B   -0.04420  -0.15680  0.79960
ATOM  C21    0.31300  -0.15910  0.62690
ATOM  C21B   -0.31300  -0.15910  0.87310
ATOM  C26   -0.21270  -0.12810  0.64020
ATOM  C26B   0.21270  -0.12810  0.85980
ATOM  C27    0.00000  -0.19320  0.75000
ATOM  C3    -0.02140  0.06610  0.66200
ATOM  C4    -0.06790  0.10960  0.69750
ATOM  C5    -0.18580  0.11710  0.68290
ATOM  C6    -0.25140  0.08030  0.63660
ATOM  C7    -0.20080  0.03550  0.60670
ATOM  C8    -0.08380  0.02650  0.61810
ATOM  C9    -0.38220  0.08940  0.62310
ATOM  C13    0.00000  0.14770  0.75000
ATOM  C14    0.16940  0.02030  0.70700
ATOM  C14B   -0.16940  0.02030  0.79300
ATOM  C15   -0.01620  -0.11030  0.66400
ATOM  C15B   0.01620  -0.11030  0.83600
ATOM  C16    0.02610  -0.07760  0.61790
ATOM  C16B   -0.02610  -0.07760  0.88210
ATOM  C17    0.13180  -0.09600  0.60630
ATOM  C17B   -0.13180  -0.09600  0.89370
ATOM  C18    0.19530  -0.14240  0.64030
ATOM  C18B   -0.19530  -0.14240  0.85970
ATOM  C19    0.15150  -0.17160  0.68800
ATOM  C19B   -0.15150  -0.17160  0.81200
ATOM  C4B    0.06790  0.10960  0.80250
ATOM  C3B    0.02140  0.06610  0.83800
ATOM  C5B    0.18580  0.11710  0.81710
ATOM  C8B    0.08380  0.02650  0.88190
ATOM  C6B    0.25140  0.08030  0.86340
ATOM  C7B    0.20080  0.03550  0.89330
ATOM  C9B    0.38220  0.08940  0.87690
END
 
ATMOD 90.07 JIJHEP MCELL 20.58 10.72 20.32 90. 120.46 90. CALIX
REMARK  Calix... with 4 S atoms ...
ATOM  O1    0.12130  -0.22701  0.47250
ATOM  O2    0.10950  -0.41001  0.25960
ATOM  O3    0.30490  -0.59301  0.46900
ATOM  O4    0.28370  -0.32701  0.50280
ATOM  C1    0.13301  -0.16602  0.41901
ATOM  C2    0.19440  -0.08302  0.43801
ATOM  C3    0.19910  -0.02702  0.38001
ATOM  C4    0.14601  -0.05001  0.30500
ATOM  C5    0.08870  -0.13702  0.28901
ATOM  C6    0.08201  -0.19402  0.34501
ATOM  C7    0.02370  -0.30002  0.31870
ATOM  C8    0.07801  -0.15702  0.49501
ATOM  C11   0.10401  -0.47503  0.31501
ATOM  C12   0.06001  -0.42702  0.34502
ATOM  C13   0.05610  -0.49103  0.39901
ATOM  C14   0.09101  -0.60803  0.42260
ATOM  C15   0.13401  -0.65102  0.39401
ATOM  C16   0.14201  -0.58703  0.34201
ATOM  C17   0.19440  -0.63302  0.31501
ATOM  C18   0.05501  -0.43702  0.18401
ATOM  C21   0.31501  -0.53102  0.41501
ATOM  C22   0.26310  -0.54902  0.33801
ATOM  C23   0.27801  -0.49302  0.28501
ATOM  C24   0.34001  -0.41702  0.30901
ATOM  C25   0.38601  -0.39302  0.38501
ATOM  C26   0.37301  -0.44802  0.44001
ATOM  C27   0.42320  -0.40902  0.52390
ATOM  C28   0.34801  -0.70802  0.49601
ATOM  C31   0.34201  -0.24402  0.52850
ATOM  C32   0.41201  -0.27502  0.53708
ATOM  C33   0.46760  -0.18702  0.56290
ATOM  C34   0.45601  -0.06502  0.57240
ATOM  C35   0.38601  -0.03302  0.56360
ATOM  C36   0.32801  -0.11502  0.53780
ATOM  C37   0.25140  -0.07301  0.52270
ATOM  C38   0.27720  -0.38502  0.56301
END
 
ATMOD 00.00 COTOXY MCELL 8.8998 11.921 15.6338 107.728 91.41 92.13
ATOM C21   0.45757  0.40656  0.14372
ATOM C22   0.47155  0.29174  0.06889
ATOM C23   0.35075  0.20365  0.07643
ATOM O24   0.35633  0.18916  0.16405
ATOM N25   0.32043  0.30126  0.22954
ATOM C26   0.31104  0.26640  0.31207
ATOM C27   0.28978  0.37198  0.39641
ATOM C27A   0.36089  0.48288  0.38842
ATOM C27B   0.36538  0.59990  0.44855
ATOM C28   0.31297  0.65243  0.53507
ATOM C29   0.33458  0.77094  0.57309
ATOM C30   0.40925  0.84053  0.52903
ATOM C31   0.46251  0.79292  0.44500
ATOM C31A   0.43775  0.67159  0.40460
ATOM N32   0.47700  0.60159  0.32160
ATOM H32   0.51440  0.61966  0.27855
ATOM C32A   0.42990  0.48751  0.31355
ATOM C32B   0.45183  0.38292  0.23413
ATOM C33   0.17568  0.18197  0.29959
END
 
ATMOD 00.00 HERMA  MCELL 18.171 8.196 20.757 90. 90. 90.
ATOM C1    0.54248  0.31324  0.36725
ATOM O5    0.62493  0.00629  0.39265
ATOM N6    0.61563  0.07233  0.32765
ATOM C7    0.68232  0.01869  0.29215
ATOM C8    0.67722  0.07033  0.22231
ATOM C8A   0.65497  0.24536  0.21918
ATOM C8B   0.65380  0.35862  0.16691
ATOM C9    0.67463  0.34905  0.10167
ATOM C10   0.66433  0.48302  0.06351
ATOM C11   0.63440  0.62802  0.08835
ATOM C12   0.61470  0.64131  0.15209
ATOM C12A   0.62448  0.50519  0.19100
ATOM N13   0.60873  0.48212  0.25521
ATOM H13   0.59039  0.54917  0.28229
ATOM C13A   0.62704  0.32370  0.27166
ATOM C13B   0.61469  0.25152  0.33720
END
 
ATMOD 00.00 MANG3A MCELL 6.8971 7.871 13.878 98.01 90.841 102.84
ATOM O1   0.32157  0.39043  0.72866
ATOM C2   0.42514  0.37564  0.81137
ATOM O2   0.33687  0.33495  0.88180
ATOM C3   0.63746  0.41481  0.79514
ATOM C4   0.65783  0.44784  0.70485
ATOM C5   0.46285  0.44205  0.65873
ATOM H5   0.44201  0.56053  0.64143
ATOM O5   0.42128  0.31548  0.57407
END
 
ATMOD 00.00 MANG3B MCELL 6.8971 7.871 13.878 98.01 90.841 102.84
ATOM O1   -0.07015  0.06511  0.33091
ATOM C2   -0.01008  0.20615  0.40007
ATOM O2   -0.10562  0.31647  0.41493
ATOM C3    0.17264  0.19258  0.44945
ATOM C3A   0.23582  0.02995  0.40463
ATOM C3B   0.25152  0.31624  0.52222
ATOM C4    0.44519  0.05867  0.36529
ATOM C4A   0.41131  0.08512  0.26208
ATOM C5    0.55104  0.15164  0.19812
ATOM C6    0.48333  0.16747  0.10535
ATOM C7    0.28388  0.11808  0.07797
ATOM C8    0.14576  0.05077  0.14160
ATOM C8A   0.21124  0.03404  0.23342
ATOM C8B   0.09160  -0.02605  0.31463
END
 
ATMOD 0 BRIFUR MCELL 21.10258 21.86009 4.4096 90. 90. 90.
ATOM C1   0.34285  0.36729  -0.16112
ATOM C2   0.40594  0.37841  -0.11090
ATOM C3   0.42260  0.42583  0.08166
ATOM C4   0.37544  0.46095  0.21674
ATOM C5   0.31260  0.44851  0.16024
ATOM C6   0.29530  0.40134  -0.02863
ATOM N1   0.32506  0.31583  -0.36302
ATOM O2   0.26956  0.30485  -0.39753
ATOM O3   0.36686  0.28763  -0.48784
ATOM C7   0.39195  0.51199  0.43011
ATOM O8   0.35313  0.54053  0.56780
ATOM O9   0.45434  0.51972  0.44681
END
 
ATMOD 0 CAROL  CART
REMARK   original from Brock
ATOM  C1  0.7059  1.4842 -3.4687
ATOM  C2  0.3964  1.6089 -4.9536
ATOM  C3  0.6241  0.3062 -5.6854
ATOM  C4 -0.1137 -0.8425 -5.0417
ATOM  C5  0.2124 -0.9366 -3.5785
ATOM  C6 -0.3976 -2.1723 -2.8766
ATOM  C7  0.0647 -2.3012 -1.4518
ATOM  C8 -0.2078 -1.0406 -0.6158
ATOM  C9  0.3921  0.1807 -1.3249
ATOM  C10 -0.0970  0.3582 -2.7703
ATOM  C11  0.2548  1.4399 -0.4500
ATOM  C12  0.6439  1.2665  1.0131
ATOM  C13 -0.0568  0.0757  1.6793
ATOM  C14  0.2869 -1.1400  0.8009
ATOM  C15 -0.1166 -2.3191  1.6657
ATOM  C16  0.1616 -1.8871  3.0943
ATOM  C17  0.4925 -0.3606  3.0446
ATOM  C18 -1.5826  0.2947  1.7538
ATOM  C19 -1.6103  0.6904 -2.8102
ATOM  C20  0.0004  0.3801  4.3168
ATOM  C30  0.2070 -2.1399 -5.8233
END
 
ATMOD 0 ACNOR MCELL 14.996 14.996 17.96 90. 90. 90.
REMARK MODEL 3
ATOM   C1 0.65820 0.50530 0.81810
ATOM   C2 0.74570 0.47000 0.81560
ATOM   C3 0.75970 0.37970 0.83530
ATOM   C4 0.68900 0.32530 0.85820
ATOM   C5 0.60610 0.36200 0.85920
ATOM   C6 0.59140 0.44960 0.84130
ATOM   O7   0.50130 0.46800 0.84590
ATOM   C8   0.46140 0.38830 0.87510
ATOM   O9   0.52730 0.32140 0.87920
END
 
------ end of file ----------- ATMOD
