# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 21:47:43 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 D2V  D2V  (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol  ligand  73  29  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D2V
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 D2V  C1B   C  CH3   0  -0.662   8.4946  -2.3010  -0.0278
 D2V  C1W   C  CH1   0  -0.214   7.2675  -1.6550   0.6102
 D2V  C1C   C  CH3   0  -0.651   7.6995  -0.4723   1.4722
 D2V  C1X   C  CH1   0  -0.273   6.2161  -1.2239  -0.4318
 D2V  C1D   C  CH3   0  -0.656   5.7985  -2.3715  -1.3549
 D2V  C1J   C  C1    0  -0.182   4.9973  -0.6762   0.2493
 D2V  C1K   C  C1    0  -0.173   4.4417   0.5098   0.0297
 D2V  C1Y   C  CH1   0  -0.309   3.2083   1.0178   0.7212
 D2V  C1E   C  CH3   0  -0.663   3.5285   2.3414   1.4174
 D2V  C2B   C  CH1   0  -0.173   2.0486   1.1103  -0.2831
 D2V  C1Q   C  CH2   0  -0.424   1.7582  -0.2606  -0.9444
 D2V  C1P   C  CH2   0  -0.454   0.2449  -0.3177  -1.2294
 D2V  C2A   C  CH1   0  -0.247  -0.2320   1.0981  -0.9404
 D2V  C2C   C  CT    0  -0.061   0.6659   1.5788   0.2273
 D2V  C1F   C  CH3   0  -0.679   0.3040   0.8657   1.5324
 D2V  C1R   C  CH2   0  -0.417   0.4745   3.0918   0.3605
 D2V  C1L   C  CH2   0  -0.434  -0.9955   3.4593   0.5668
 D2V  C1M   C  CH2   0  -0.506  -1.9152   2.8638  -0.5062
 D2V  C1V   C  C     0   0.156  -1.6783   1.3898  -0.6935
 D2V  C1I   C  C1    0  -0.361  -2.6218   0.4356  -0.6501
 D2V  C1H   C  C1    0  -0.301  -4.0285   0.6351  -0.3598
 D2V  C1U   C  C     0   0.079  -5.0019  -0.2901  -0.4379
 D2V  C1S   C  CH2   0  -0.535  -6.4115   0.0218  -0.0091
 D2V  C1Z   C  CH1   0   0.076  -6.9225  -0.9994   1.0104
 D2V  O1G   O  OH1   0  -0.674  -8.2709  -0.7638   1.3553
 D2V  C1O   C  CH2   0  -0.464  -6.8167  -2.4034   0.4389
 D2V  C1N   C  CH2   0  -0.511  -5.3739  -2.7215   0.0478
 D2V  C1T   C  C     0   0.109  -4.8074  -1.6837  -0.8870
 D2V  C1A   C  C2    0  -0.591  -4.2274  -2.0041  -2.0437
 D2V  H1B   H  HCH3  0   0.226   9.2533  -2.5107   0.7285
 D2V  H1BA  H  HCH3  0   0.229   8.2630  -3.2434  -0.5233
 D2V  H1BB  H  HCH3  0   0.212   8.9451  -1.6350  -0.7682
 D2V  H1W   H  HCH1  0   0.206   6.7922  -2.3983   1.2637
 D2V  H1C   H  HCH3  0   0.230   6.8535   0.0043   1.9675
 D2V  H1CA  H  HCH3  0   0.222   8.4056  -0.7865   2.2426
 D2V  H1CB  H  HCH3  0   0.210   8.1930   0.2885   0.8617
 D2V  H1X   H  HCH1  0   0.215   6.6607  -0.4319  -1.0488
 D2V  H1D   H  HCH3  0   0.213   5.3893  -3.2072  -0.7823
 D2V  H1DA  H  HCH3  0   0.230   5.0276  -2.0408  -2.0519
 D2V  H1DB  H  HCH3  0   0.229   6.6345  -2.7492  -1.9441
 D2V  H1J   H  H     0   0.217   4.5280  -1.3445   0.9722
 D2V  H1K   H  H     0   0.217   4.8998   1.1842  -0.6941
 D2V  H1Y   H  HCH1  0   0.224   2.9368   0.2824   1.4877
 D2V  H1E   H  HCH3  0   0.215   3.6740   3.1457   0.6925
 D2V  H1EA  H  HCH3  0   0.229   2.7324   2.6469   2.0955
 D2V  H1EB  H  HCH3  0   0.231   4.4422   2.2536   2.0074
 D2V  H2B   H  HCH1  0   0.210   2.3496   1.8196  -1.0672
 D2V  H1Q   H  HCH2  0   0.229   2.3513  -0.3882  -1.8505
 D2V  H1QA  H  HCH2  0   0.220   2.0550  -1.0740  -0.2782
 D2V  H1P   H  HCH2  0   0.233   0.0170  -0.6239  -2.2515
 D2V  H1PA  H  HCH2  0   0.221  -0.2391  -1.0439  -0.5728
 D2V  H2A   H  HCH1  0   0.230   0.0681   1.7152  -1.8025
 D2V  H1F   H  HCH3  0   0.229   0.8991   1.2497   2.3636
 D2V  H1FA  H  HCH3  0   0.237  -0.7451   1.0006   1.7969
 D2V  H1FB  H  HCH3  0   0.231   0.4821  -0.2094   1.4764
 D2V  H1R   H  HCH2  0   0.231   1.0615   3.5017   1.1845
 D2V  H1RA  H  HCH2  0   0.212   0.8441   3.5733  -0.5529
 D2V  H1L   H  HCH2  0   0.222  -1.3273   3.1237   1.5527
 D2V  H1LA  H  HCH2  0   0.233  -1.1045   4.5465   0.5662
 D2V  H1M   H  HCH2  0   0.244  -2.9542   3.0919  -0.2688
 D2V  H1MA  H  HCH2  0   0.231  -1.6995   3.3618  -1.4594
 D2V  H1I   H  H     0   0.234  -2.3167  -0.5874  -0.8366
 D2V  H1H   H  H     0   0.233  -4.3270   1.6180  -0.0079
 D2V  H1S   H  HCH2  0   0.244  -6.4642   1.0325   0.4052
 D2V  H1SA  H  HCH2  0   0.236  -7.0787  -0.0092  -0.8795
 D2V  H1Z   H  HCH1  0   0.197  -6.2804  -0.9411   1.9028
 D2V  HO1G  H  HOH1  0   0.448  -8.3259   0.0975   1.7811
 D2V  H1O   H  HCH2  0   0.244  -7.1701  -3.1332   1.1712
 D2V  H1OA  H  HCH2  0   0.226  -7.4641  -2.4845  -0.4404
 D2V  H1N   H  HCH2  0   0.239  -4.7607  -2.7449   0.9555
 D2V  H1NA  H  HCH2  0   0.249  -5.3119  -3.7141  -0.4012
 D2V  H1A   H  H     0   0.239  -3.8486  -1.2500  -2.7217
 D2V  H1AA  H  H     0   0.236  -4.1235  -3.0370  -2.3534

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 D2V  C1B  C1W   single  1.526  0.020  1.526
 D2V  C1W  C1C   single  1.526  0.020  1.526
 D2V  C1W  C1X   single  1.542  0.020  1.542
 D2V  C1X  C1D   single  1.531  0.020  1.531
 D2V  C1X  C1J   single  1.500  0.020  1.500
 D2V  C1J  C1K   double  1.328  0.020  1.328
 D2V  C1K  C1Y   single  1.503  0.020  1.503
 D2V  C1Y  C1E   single  1.529  0.020  1.529
 D2V  C1Y  C2B   single  1.537  0.020  1.537
 D2V  C2B  C1Q   single  1.550  0.020  1.550
 D2V  C2B  C2C   single  1.547  0.020  1.547
 D2V  C1Q  C1P   single  1.541  0.020  1.541
 D2V  C1P  C2A   single  1.522  0.020  1.522
 D2V  C2A  C2C   single  1.549  0.020  1.549
 D2V  C2A  C1V   single  1.496  0.020  1.496
 D2V  C2C  C1F   single  1.531  0.020  1.531
 D2V  C2C  C1R   single  1.531  0.020  1.531
 D2V  C1R  C1L   single  1.529  0.020  1.529
 D2V  C1L  C1M   single  1.534  0.020  1.534
 D2V  C1M  C1V   single  1.505  0.020  1.505
 D2V  C1V  C1I   double  1.343  0.020  1.343
 D2V  C1I  C1H   single  1.450  0.020  1.450
 D2V  C1H  C1U   double  1.345  0.020  1.345
 D2V  C1U  C1S   single  1.506  0.020  1.506
 D2V  C1U  C1T   single  1.477  0.020  1.477
 D2V  C1S  C1Z   single  1.531  0.020  1.531
 D2V  C1Z  O1G   single  1.412  0.020  1.412
 D2V  C1Z  C1O   single  1.520  0.020  1.520
 D2V  C1O  C1N   single  1.528  0.020  1.528
 D2V  C1N  C1T   single  1.507  0.020  1.507
 D2V  C1T  C1A   double  1.333  0.020  1.333
 D2V  C1B  H1B   single  0.970  0.020  1.090
 D2V  C1B  H1BA  single  0.970  0.020  1.090
 D2V  C1B  H1BB  single  0.970  0.020  1.090
 D2V  C1W  H1W   single  0.970  0.020  1.090
 D2V  C1C  H1C   single  0.970  0.020  1.090
 D2V  C1C  H1CA  single  0.970  0.020  1.090
 D2V  C1C  H1CB  single  0.970  0.020  1.090
 D2V  C1X  H1X   single  0.970  0.020  1.090
 D2V  C1D  H1D   single  0.970  0.020  1.090
 D2V  C1D  H1DA  single  0.970  0.020  1.090
 D2V  C1D  H1DB  single  0.970  0.020  1.090
 D2V  C1J  H1J   single  0.930  0.020  1.080
 D2V  C1K  H1K   single  0.930  0.020  1.080
 D2V  C1Y  H1Y   single  0.970  0.020  1.090
 D2V  C1E  H1E   single  0.970  0.020  1.090
 D2V  C1E  H1EA  single  0.970  0.020  1.090
 D2V  C1E  H1EB  single  0.970  0.020  1.090
 D2V  C2B  H2B   single  0.970  0.020  1.090
 D2V  C1Q  H1Q   single  0.970  0.020  1.090
 D2V  C1Q  H1QA  single  0.970  0.020  1.090
 D2V  C1P  H1P   single  0.970  0.020  1.090
 D2V  C1P  H1PA  single  0.970  0.020  1.090
 D2V  C2A  H2A   single  0.970  0.020  1.090
 D2V  C1F  H1F   single  0.970  0.020  1.090
 D2V  C1F  H1FA  single  0.970  0.020  1.090
 D2V  C1F  H1FB  single  0.970  0.020  1.090
 D2V  C1R  H1R   single  0.970  0.020  1.090
 D2V  C1R  H1RA  single  0.970  0.020  1.090
 D2V  C1L  H1L   single  0.970  0.020  1.090
 D2V  C1L  H1LA  single  0.970  0.020  1.090
 D2V  C1M  H1M   single  0.970  0.020  1.090
 D2V  C1M  H1MA  single  0.970  0.020  1.090
 D2V  C1I  H1I   single  0.930  0.020  1.080
 D2V  C1H  H1H   single  0.930  0.020  1.080
 D2V  C1S  H1S   single  0.970  0.020  1.090
 D2V  C1S  H1SA  single  0.970  0.020  1.090
 D2V  C1Z  H1Z   single  0.970  0.020  1.090
 D2V  O1G  HO1G  single  0.850  0.020  0.980
 D2V  C1O  H1O   single  0.970  0.020  1.090
 D2V  C1O  H1OA  single  0.970  0.020  1.090
 D2V  C1N  H1N   single  0.970  0.020  1.090
 D2V  C1N  H1NA  single  0.970  0.020  1.090
 D2V  C1A  H1A   single  0.930  0.020  1.080
 D2V  C1A  H1AA  single  0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 D2V  H1BB  C1B  H1BA  107.85  3.000
 D2V  H1BB  C1B  H1B   107.45  3.000
 D2V  H1BA  C1B  H1B   107.25  3.000
 D2V  H1BB  C1B  C1W   110.89  3.000
 D2V  H1BA  C1B  C1W   112.66  3.000
 D2V  H1B   C1B  C1W   110.52  3.000
 D2V  H1W   C1W  C1X   107.24  3.000
 D2V  H1W   C1W  C1C   108.13  3.000
 D2V  C1X   C1W  C1C   110.99  3.000
 D2V  H1W   C1W  C1B   108.07  3.000
 D2V  C1X   C1W  C1B   112.58  3.000
 D2V  C1C   C1W  C1B   109.67  3.000
 D2V  H1CB  C1C  H1CA  107.61  3.000
 D2V  H1CB  C1C  H1C   107.45  3.000
 D2V  H1CA  C1C  H1C   107.90  3.000
 D2V  H1CB  C1C  C1W   110.59  3.000
 D2V  H1CA  C1C  C1W   111.03  3.000
 D2V  H1C   C1C  C1W   112.07  3.000
 D2V  H1X   C1X  C1J   108.72  3.000
 D2V  H1X   C1X  C1D   108.20  3.000
 D2V  C1J   C1X  C1D   109.02  3.000
 D2V  H1X   C1X  C1W   107.77  3.000
 D2V  C1J   C1X  C1W   110.45  3.000
 D2V  C1D   C1X  C1W   112.58  3.000
 D2V  H1DB  C1D  H1DA  107.56  3.000
 D2V  H1DB  C1D  H1D   107.79  3.000
 D2V  H1DA  C1D  H1D   107.59  3.000
 D2V  H1DB  C1D  C1X   112.11  3.000
 D2V  H1DA  C1D  C1X   110.53  3.000
 D2V  H1D   C1D  C1X   111.07  3.000
 D2V  H1J   C1J  C1K   118.48  3.000
 D2V  H1J   C1J  C1X   115.27  3.000
 D2V  C1K   C1J  C1X   126.23  3.000
 D2V  H1K   C1K  C1Y   116.19  3.000
 D2V  H1K   C1K  C1J   119.10  3.000
 D2V  C1Y   C1K  C1J   124.70  3.000
 D2V  H1Y   C1Y  C2B   108.08  3.000
 D2V  H1Y   C1Y  C1E   108.31  3.000
 D2V  C2B   C1Y  C1E   113.79  3.000
 D2V  H1Y   C1Y  C1K   107.36  3.000
 D2V  C2B   C1Y  C1K   109.81  3.000
 D2V  C1E   C1Y  C1K   109.28  3.000
 D2V  H1EB  C1E  H1EA  107.33  3.000
 D2V  H1EB  C1E  H1E   107.84  3.000
 D2V  H1EA  C1E  H1E   107.69  3.000
 D2V  H1EB  C1E  C1Y   110.60  3.000
 D2V  H1EA  C1E  C1Y   111.90  3.000
 D2V  H1E   C1E  C1Y   111.29  3.000
 D2V  H2B   C2B  C2C   106.54  3.000
 D2V  H2B   C2B  C1Q   108.53  3.000
 D2V  C2C   C2B  C1Q   103.96  3.000
 D2V  H2B   C2B  C1Y   107.36  3.000
 D2V  C2C   C2B  C1Y   118.50  3.000
 D2V  C1Q   C2B  C1Y   111.53  3.000
 D2V  H1QA  C1Q  H1Q   105.77  3.000
 D2V  H1QA  C1Q  C1P   110.61  3.000
 D2V  H1Q   C1Q  C1P   112.09  3.000
 D2V  H1QA  C1Q  C2B   110.34  3.000
 D2V  H1Q   C1Q  C2B   110.87  3.000
 D2V  C1P   C1Q  C2B   107.20  3.000
 D2V  H1PA  C1P  H1P   106.50  3.000
 D2V  H1PA  C1P  C2A   111.45  3.000
 D2V  H1P   C1P  C2A   111.94  3.000
 D2V  H1PA  C1P  C1Q   110.40  3.000
 D2V  H1P   C1P  C1Q   112.88  3.000
 D2V  C2A   C1P  C1Q   103.78  3.000
 D2V  H2A   C2A  C1V   106.46  3.000
 D2V  H2A   C2A  C2C   104.95  3.000
 D2V  C1V   C2A  C2C   112.05  3.000
 D2V  H2A   C2A  C1P   106.69  3.000
 D2V  C1V   C2A  C1P   121.05  3.000
 D2V  C2C   C2A  C1P   104.48  3.000
 D2V  C1R   C2C  C1F   110.90  3.000
 D2V  C1R   C2C  C2A   107.44  3.000
 D2V  C1F   C2C  C2A   111.16  3.000
 D2V  C1R   C2C  C2B   116.09  3.000
 D2V  C1F   C2C  C2B   110.59  3.000
 D2V  C2A   C2C  C2B   100.11  3.000
 D2V  H1FB  C1F  H1FA  106.94  3.000
 D2V  H1FB  C1F  H1F   107.25  3.000
 D2V  H1FA  C1F  H1F   107.23  3.000
 D2V  H1FB  C1F  C2C   112.13  3.000
 D2V  H1FA  C1F  C2C   112.13  3.000
 D2V  H1F   C1F  C2C   110.88  3.000
 D2V  H1RA  C1R  H1R   106.42  3.000
 D2V  H1RA  C1R  C1L   109.32  3.000
 D2V  H1R   C1R  C1L   108.96  3.000
 D2V  H1RA  C1R  C2C   108.62  3.000
 D2V  H1R   C1R  C2C   111.69  3.000
 D2V  C1L   C1R  C2C   111.68  3.000
 D2V  H1LA  C1L  H1L   106.00  3.000
 D2V  H1LA  C1L  C1M   109.04  3.000
 D2V  H1L   C1L  C1M   109.26  3.000
 D2V  H1LA  C1L  C1R   109.57  3.000
 D2V  H1L   C1L  C1R   109.86  3.000
 D2V  C1M   C1L  C1R   112.88  3.000
 D2V  H1MA  C1M  H1M   106.36  3.000
 D2V  H1MA  C1M  C1V   107.80  3.000
 D2V  H1M   C1M  C1V   112.47  3.000
 D2V  H1MA  C1M  C1L   108.29  3.000
 D2V  H1M   C1M  C1L   109.76  3.000
 D2V  C1V   C1M  C1L   111.91  3.000
 D2V  C1I   C1V  C1M   125.57  3.000
 D2V  C1I   C1V  C2A   123.10  3.000
 D2V  C1M   C1V  C2A   111.33  3.000
 D2V  H1I   C1I  C1H   115.94  3.000
 D2V  H1I   C1I  C1V   117.88  3.000
 D2V  C1H   C1I  C1V   126.18  3.000
 D2V  H1H   C1H  C1U   116.26  3.000
 D2V  H1H   C1H  C1I   117.14  3.000
 D2V  C1U   C1H  C1I   126.56  3.000
 D2V  C1T   C1U  C1S   113.90  3.000
 D2V  C1T   C1U  C1H   124.85  3.000
 D2V  C1S   C1U  C1H   121.22  3.000
 D2V  H1SA  C1S  H1S   107.29  3.000
 D2V  H1SA  C1S  C1Z   107.85  3.000
 D2V  H1S   C1S  C1Z   110.38  3.000
 D2V  H1SA  C1S  C1U   109.72  3.000
 D2V  H1S   C1S  C1U   110.15  3.000
 D2V  C1Z   C1S  C1U   111.34  3.000
 D2V  H1Z   C1Z  C1O   108.25  3.000
 D2V  H1Z   C1Z  O1G   110.50  3.000
 D2V  C1O   C1Z  O1G   108.22  3.000
 D2V  H1Z   C1Z  C1S   108.05  3.000
 D2V  C1O   C1Z  C1S   110.04  3.000
 D2V  O1G   C1Z  C1S   111.73  3.000
 D2V  HO1G  O1G  C1Z   108.19  3.000
 D2V  H1OA  C1O  H1O   107.31  3.000
 D2V  H1OA  C1O  C1N   109.71  3.000
 D2V  H1O   C1O  C1N   109.75  3.000
 D2V  H1OA  C1O  C1Z   109.22  3.000
 D2V  H1O   C1O  C1Z   110.03  3.000
 D2V  C1N   C1O  C1Z   110.75  3.000
 D2V  H1NA  C1N  H1N   106.84  3.000
 D2V  H1NA  C1N  C1T   110.47  3.000
 D2V  H1N   C1N  C1T   108.55  3.000
 D2V  H1NA  C1N  C1O   110.38  3.000
 D2V  H1N   C1N  C1O   108.71  3.000
 D2V  C1T   C1N  C1O   111.73  3.000
 D2V  C1A   C1T  C1N   122.43  3.000
 D2V  C1A   C1T  C1U   123.22  3.000
 D2V  C1N   C1T  C1U   114.30  3.000
 D2V  H1AA  C1A  H1A   116.85  3.000
 D2V  H1AA  C1A  C1T   121.26  3.000
 D2V  H1A   C1A  C1T   121.89  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 D2V  Var_01  C2A  C1P  C1Q  C2B     9.16  30.0  1
 D2V  Var_02  C1L  C1M  C1V  C2A   -52.65  30.0  1
 D2V  Var_03  C1M  C1L  C1R  C2C   -53.16  30.0  1
 D2V  Var_04  C1V  C1M  C1L  C1R    50.08  30.0  1
 D2V  Var_05  C1O  C1N  C1T  C1U    49.41  30.0  1
 D2V  Var_06  C1N  C1T  C1U  C1S   -48.46  30.0  1
 D2V  Var_07  C1T  C1U  C1S  C1Z    51.47  30.0  1
 D2V  Var_08  C1T  C1N  C1O  C1Z   -54.22  30.0  1
 D2V  Var_09  C1H  C1I  C1V  C2A   177.17  30.0  2
 D2V  Var_10  C1U  C1H  C1I  C1V   173.21  30.0  2
 D2V  Var_11  C1S  C1U  C1H  C1I   175.38  30.0  2
 D2V  Var_12  H1A  C1A  C1T  C1U     0.89  30.0  2
 D2V  Var_13  C1Y  C1K  C1J  C1X   179.21   0.0  2
 D2V  Var_14  H1C  C1C  C1W  C1B  -178.60  30.0  3
 D2V  Var_15  H1B  C1B  C1W  C1C    50.82  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 D2V  chir_01  C1X  C1W  C1D  C1J  negativ
 D2V  chir_02  C1Y  C2B  C1E  C1K  positiv
 D2V  chir_03  C2B  C2C  C1Q  C1Y  positiv
 D2V  chir_04  C2A  C1P  C2C  C1V  positiv
 D2V  chir_05  C2C  C2A  C2B  C1R  negativ
 D2V  chir_06  C1Z  C1S  O1G  C1O  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 D2V  plan-1  C1X  0.020
 D2V  plan-1  C1J  0.020
 D2V  plan-1  C1K  0.020
 D2V  plan-1  C1Y  0.020
 D2V  plan-1  H1J  0.020
 D2V  plan-1  H1K  0.020

