# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 01:39:16 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
#
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
 BLD  BLD  (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one  ligand  82  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BLD
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
 BLD  C01   C  CH2   0  -0.447  -4.3831   1.5463  -0.6688
 BLD  C02   C  CH1   0   0.026  -5.8673   1.8499  -0.6043
 BLD  O02   O  OH1   0  -0.676  -6.1422   2.7892  -1.6279
 BLD  C03   C  CH1   0   0.010  -6.6830   0.5785  -0.7791
 BLD  O03   O  OH1   0  -0.676  -6.4657  -0.0209  -2.0368
 BLD  C04   C  CH2   0  -0.460  -6.2872  -0.3860   0.3144
 BLD  C05   C  CH1   0  -0.418  -4.7929  -0.7312   0.3277
 BLD  C06   C  C     0   0.592  -4.5643  -1.6494   1.5142
 BLD  O06   O  O     0  -0.442  -5.3373  -1.7477   2.4359
 BLD  C07   C  CH2   0  -0.184  -2.4429  -2.3119   0.5823
 BLD  O07   O  O2    0  -0.436  -3.4768  -2.4043   1.5593
 BLD  C08   C  CH1   0  -0.290  -1.6843  -0.9956   0.6313
 BLD  C09   C  CH1   0  -0.175  -2.4037   0.1473  -0.1216
 BLD  C10   C  CT    0  -0.064  -3.8479   0.5174   0.3552
 BLD  C11   C  CH2   0  -0.456  -1.4955   1.3876  -0.1954
 BLD  C12   C  CH2   0  -0.407  -0.0953   1.1155  -0.7418
 BLD  C13   C  CT    0  -0.055   0.6127   0.0197   0.0474
 BLD  C14   C  CH1   0  -0.188  -0.3087  -1.2115  -0.0070
 BLD  C15   C  CH2   0  -0.463   0.5638  -2.3540   0.5125
 BLD  C16   C  CH2   0  -0.464   1.9827  -1.9818   0.0421
 BLD  C17   C  CH1   0  -0.151   1.8964  -0.5699  -0.5875
 BLD  C18   C  CH3   0  -0.692   0.8889   0.4724   1.4838
 BLD  C19   C  CH3   0  -0.691  -3.8337   1.1338   1.7594
 BLD  C20   C  CH1   0  -0.291   3.2118   0.2122  -0.4507
 BLD  C21   C  CH3   0  -0.693   3.1241   1.6178  -1.0456
 BLD  C22   C  CH1   0   0.032   4.3748  -0.5912  -1.0642
 BLD  O22   O  OH1   0  -0.669   4.1697  -0.8284  -2.4439
 BLD  C23   C  CH1   0   0.017   5.7731   0.0158  -0.8389
 BLD  O23   O  OH1   0  -0.668   6.7626  -0.8423  -1.3737
 BLD  C24   C  CH1   0  -0.258   6.0845   0.4048   0.6167
 BLD  C25   C  CH1   0  -0.194   7.4809   1.0467   0.7564
 BLD  C26   C  CH3   0  -0.676   7.6926   2.2021  -0.2219
 BLD  C27   C  CH3   0  -0.663   7.7272   1.5496   2.1790
 BLD  C28   C  CH3   0  -0.699   5.9174  -0.7805   1.5710
 BLD  H101  H  HCH2  0   0.232  -4.1494   1.1914  -1.6783
 BLD  H201  H  HCH2  0   0.247  -3.8495   2.4885  -0.5396
 BLD  H02   H  HCH1  0   0.210  -6.1181   2.2713   0.3793
 BLD  HO02  H  HOH1  0   0.452  -7.0416   3.1118  -1.5093
 BLD  H03   H  HCH1  0   0.219  -7.7502   0.8203  -0.6494
 BLD  HO03  H  HOH1  0   0.443  -6.5609   0.6648  -2.7073
 BLD  H104  H  HCH2  0   0.241  -6.5826   0.0604   1.2648
 BLD  H204  H  HCH2  0   0.255  -6.8688  -1.3063   0.2218
 BLD  H05   H  HCH1  0   0.279  -4.5726  -1.2844  -0.5920
 BLD  H107  H  HCH2  0   0.274  -1.7868  -3.1417   0.8354
 BLD  H207  H  HCH2  0   0.235  -2.8338  -2.5083  -0.4211
 BLD  H08   H  HCH1  0   0.236  -1.5394  -0.7339   1.6866
 BLD  H09   H  HCH1  0   0.216  -2.5242  -0.2209  -1.1521
 BLD  H111  H  HCH2  0   0.247  -1.9493   2.1459  -0.8317
 BLD  H211  H  HCH2  0   0.224  -1.4112   1.8409   0.7953
 BLD  H112  H  HCH2  0   0.213  -0.1671   0.8035  -1.7902
 BLD  H212  H  HCH2  0   0.229   0.4620   2.0536  -0.7367
 BLD  H14   H  HCH1  0   0.221  -0.4861  -1.4060  -1.0755
 BLD  H115  H  HCH2  0   0.226   0.5110  -2.4232   1.6023
 BLD  H215  H  HCH2  0   0.237   0.2565  -3.3245   0.1219
 BLD  H116  H  HCH2  0   0.227   2.6811  -1.9838   0.8844
 BLD  H216  H  HCH2  0   0.236   2.3669  -2.7096  -0.6731
 BLD  H17   H  HCH1  0   0.214   1.6914  -0.6829  -1.6588
 BLD  H118  H  HCH3  0   0.236  -0.0171   0.7733   2.0091
 BLD  H218  H  HCH3  0   0.234   1.3595  -0.3088   2.0826
 BLD  H318  H  HCH3  0   0.233   1.5564   1.3361   1.4957
 BLD  H119  H  HCH3  0   0.242  -4.8395   1.2975   2.1494
 BLD  H219  H  HCH3  0   0.237  -3.3087   0.5058   2.4823
 BLD  H319  H  HCH3  0   0.244  -3.3336   2.1020   1.7543
 BLD  H20   H  HCH1  0   0.225   3.4224   0.3105   0.6189
 BLD  H121  H  HCH3  0   0.241   2.4587   2.2506  -0.4621
 BLD  H221  H  HCH3  0   0.236   4.0888   2.1272  -1.0647
 BLD  H321  H  HCH3  0   0.221   2.7362   1.6036  -2.0662
 BLD  H22   H  HCH1  0   0.229   4.3741  -1.5876  -0.6115
 BLD  HO22  H  HOH1  0   0.440   4.2997  -0.0020  -2.9208
 BLD  H23   H  HCH1  0   0.226   5.8335   0.9213  -1.4514
 BLD  HO23  H  HOH1  0   0.439   6.7421  -1.6748  -0.8902
 BLD  H24   H  HCH1  0   0.218   5.3600   1.1774   0.9025
 BLD  H25   H  HCH1  0   0.211   8.2317   0.2778   0.5426
 BLD  H126  H  HCH3  0   0.214   6.8934   2.9431  -0.1355
 BLD  H226  H  HCH3  0   0.229   8.6346   2.7114  -0.0119
 BLD  H326  H  HCH3  0   0.231   7.7337   1.8737  -1.2600
 BLD  H127  H  HCH3  0   0.229   7.7125   0.7511   2.9197
 BLD  H227  H  HCH3  0   0.226   8.7042   2.0312   2.2466
 BLD  H327  H  HCH3  0   0.212   6.9772   2.2895   2.4709
 BLD  H128  H  HCH3  0   0.218   6.6762  -1.5483   1.4009
 BLD  H228  H  HCH3  0   0.246   6.0087  -0.4699   2.6101
 BLD  H328  H  HCH3  0   0.236   4.9393  -1.2541   1.4788

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
 BLD  C01  C10   single  1.547  0.020  1.547
 BLD  C01  H101  single  0.970  0.020  1.090
 BLD  C01  H201  single  0.970  0.020  1.090
 BLD  C02  C03   single  1.521  0.020  1.521
 BLD  C02  C01   single  1.516  0.020  1.516
 BLD  C02  H02   single  0.970  0.020  1.090
 BLD  O02  C02   single  1.416  0.020  1.416
 BLD  O02  HO02  single  0.850  0.020  0.980
 BLD  C03  C04   single  1.511  0.020  1.511
 BLD  C03  H03   single  0.970  0.020  1.090
 BLD  O03  C03   single  1.410  0.020  1.410
 BLD  O03  HO03  single  0.850  0.020  0.980
 BLD  C04  C05   single  1.534  0.020  1.534
 BLD  C04  H104  single  0.970  0.020  1.090
 BLD  C04  H204  single  0.970  0.020  1.090
 BLD  C05  C06   single  1.518  0.020  1.518
 BLD  C05  H05   single  0.970  0.020  1.090
 BLD  C06  O06   double  1.207  0.020  1.207
 BLD  C06  O07   single  1.325  0.020  1.325
 BLD  C07  O07   single  1.425  0.020  1.425
 BLD  C07  H107  single  0.970  0.020  1.090
 BLD  C07  H207  single  0.970  0.020  1.090
 BLD  C08  C07   single  1.520  0.020  1.520
 BLD  C08  H08   single  0.970  0.020  1.090
 BLD  C09  C11   single  1.539  0.020  1.539
 BLD  C09  C08   single  1.546  0.020  1.546
 BLD  C09  H09   single  0.970  0.020  1.090
 BLD  C10  C09   single  1.565  0.020  1.565
 BLD  C10  C05   single  1.566  0.020  1.566
 BLD  C10  C19   single  1.534  0.020  1.534
 BLD  C11  H111  single  0.970  0.020  1.090
 BLD  C11  H211  single  0.970  0.020  1.090
 BLD  C12  C11   single  1.527  0.020  1.527
 BLD  C12  C13   single  1.525  0.020  1.525
 BLD  C12  H112  single  0.970  0.020  1.090
 BLD  C12  H212  single  0.970  0.020  1.090
 BLD  C13  C14   single  1.539  0.020  1.539
 BLD  C13  C18   single  1.531  0.020  1.531
 BLD  C14  C08   single  1.532  0.020  1.532
 BLD  C14  C15   single  1.529  0.020  1.529
 BLD  C14  H14   single  0.970  0.020  1.090
 BLD  C15  H115  single  0.970  0.020  1.090
 BLD  C15  H215  single  0.970  0.020  1.090
 BLD  C16  C15   single  1.540  0.020  1.540
 BLD  C16  H116  single  0.970  0.020  1.090
 BLD  C16  H216  single  0.970  0.020  1.090
 BLD  C17  C13   single  1.549  0.020  1.549
 BLD  C17  C20   single  1.536  0.020  1.536
 BLD  C17  C16   single  1.548  0.020  1.548
 BLD  C17  H17   single  0.970  0.020  1.090
 BLD  C18  H118  single  0.970  0.020  1.090
 BLD  C18  H218  single  0.970  0.020  1.090
 BLD  C18  H318  single  0.970  0.020  1.090
 BLD  C19  H119  single  0.970  0.020  1.090
 BLD  C19  H219  single  0.970  0.020  1.090
 BLD  C19  H319  single  0.970  0.020  1.090
 BLD  C20  H20   single  0.970  0.020  1.090
 BLD  C21  C20   single  1.529  0.020  1.529
 BLD  C21  H121  single  0.970  0.020  1.090
 BLD  C21  H221  single  0.970  0.020  1.090
 BLD  C21  H321  single  0.970  0.020  1.090
 BLD  C22  C23   single  1.541  0.020  1.541
 BLD  C22  C20   single  1.541  0.020  1.541
 BLD  C22  H22   single  0.970  0.020  1.090
 BLD  O22  C22   single  1.415  0.020  1.415
 BLD  O22  HO22  single  0.850  0.020  0.980
 BLD  C23  C24   single  1.539  0.020  1.539
 BLD  C23  H23   single  0.970  0.020  1.090
 BLD  O23  C23   single  1.415  0.020  1.415
 BLD  O23  HO23  single  0.850  0.020  0.980
 BLD  C24  C25   single  1.543  0.020  1.543
 BLD  C24  C28   single  1.531  0.020  1.531
 BLD  C24  H24   single  0.970  0.020  1.090
 BLD  C25  C27   single  1.529  0.020  1.529
 BLD  C25  H25   single  0.970  0.020  1.090
 BLD  C26  C25   single  1.529  0.020  1.529
 BLD  C26  H126  single  0.970  0.020  1.090
 BLD  C26  H226  single  0.970  0.020  1.090
 BLD  C26  H326  single  0.970  0.020  1.090
 BLD  C27  H127  single  0.970  0.020  1.090
 BLD  C27  H227  single  0.970  0.020  1.090
 BLD  C27  H327  single  0.970  0.020  1.090
 BLD  C28  H128  single  0.970  0.020  1.090
 BLD  C28  H228  single  0.970  0.020  1.090
 BLD  C28  H328  single  0.970  0.020  1.090

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
 BLD  H201  C01  H101  106.55  3.000
 BLD  H201  C01  C10   109.08  3.000
 BLD  H101  C01  C10   108.70  3.000
 BLD  H201  C01  C02   107.52  3.000
 BLD  H101  C01  C02   108.24  3.000
 BLD  C10   C01  C02   116.33  3.000
 BLD  H02   C02  C03   107.52  3.000
 BLD  H02   C02  O02   110.38  3.000
 BLD  C03   C02  O02   111.55  3.000
 BLD  O02   C02  C01   106.98  3.000
 BLD  H02   C02  C01   109.77  3.000
 BLD  C03   C02  C01   110.66  3.000
 BLD  HO02  O02  C02   108.33  3.000
 BLD  H03   C03  C04   107.98  3.000
 BLD  H03   C03  O03   110.33  3.000
 BLD  C04   C03  O03   109.50  3.000
 BLD  O03   C03  C02   112.04  3.000
 BLD  H03   C03  C02   108.81  3.000
 BLD  C04   C03  C02   108.06  3.000
 BLD  HO03  O03  C03   107.63  3.000
 BLD  H204  C04  H104  105.93  3.000
 BLD  H204  C04  C05   109.25  3.000
 BLD  H104  C04  C05   110.39  3.000
 BLD  H204  C04  C03   109.69  3.000
 BLD  H104  C04  C03   107.36  3.000
 BLD  C05   C04  C03   113.90  3.000
 BLD  H05   C05  C10   107.22  3.000
 BLD  C10   C05  C06   112.20  3.000
 BLD  H05   C05  C06   108.69  3.000
 BLD  C10   C05  C04   114.12  3.000
 BLD  H05   C05  C04   107.59  3.000
 BLD  C06   C05  C04   106.84  3.000
 BLD  O07   C06  O06   116.96  3.000
 BLD  O07   C06  C05   119.68  3.000
 BLD  O06   C06  C05   123.36  3.000
 BLD  H207  C07  H107  106.96  3.000
 BLD  H207  C07  C08   111.29  3.000
 BLD  H107  C07  C08   110.62  3.000
 BLD  C08   C07  O07   113.33  3.000
 BLD  H207  C07  O07   110.95  3.000
 BLD  H107  C07  O07   103.21  3.000
 BLD  C07   O07  C06   122.35  3.000
 BLD  H08   C08  C14   108.42  3.000
 BLD  C14   C08  C09   108.61  3.000
 BLD  H08   C08  C09   110.70  3.000
 BLD  C14   C08  C07   108.23  3.000
 BLD  C09   C08  C07   113.09  3.000
 BLD  H08   C08  C07   107.67  3.000
 BLD  H09   C09  C11   106.81  3.000
 BLD  H09   C09  C10   105.26  3.000
 BLD  C11   C09  C10   111.62  3.000
 BLD  C10   C09  C08   117.12  3.000
 BLD  H09   C09  C08   105.04  3.000
 BLD  C11   C09  C08   110.15  3.000
 BLD  C19   C10  C09   111.43  3.000
 BLD  C19   C10  C05   110.01  3.000
 BLD  C09   C10  C05   111.27  3.000
 BLD  C19   C10  C01   110.00  3.000
 BLD  C05   C10  C01   108.05  3.000
 BLD  C09   C10  C01   105.95  3.000
 BLD  H211  C11  H111  105.84  3.000
 BLD  H211  C11  C12   109.12  3.000
 BLD  H111  C11  C12   107.28  3.000
 BLD  C12   C11  C09   114.49  3.000
 BLD  H211  C11  C09   109.65  3.000
 BLD  H111  C11  C09   110.08  3.000
 BLD  H212  C12  H112  106.41  3.000
 BLD  H212  C12  C13   112.23  3.000
 BLD  H112  C12  C13   108.72  3.000
 BLD  H212  C12  C11   108.26  3.000
 BLD  H112  C12  C11   109.44  3.000
 BLD  C13   C12  C11   111.63  3.000
 BLD  C18   C13  C17   110.35  3.000
 BLD  C17   C13  C14   100.21  3.000
 BLD  C18   C13  C14   112.19  3.000
 BLD  C17   C13  C12   116.51  3.000
 BLD  C18   C13  C12   110.91  3.000
 BLD  C14   C13  C12   106.18  3.000
 BLD  H14   C14  C15   106.85  3.000
 BLD  H14   C14  C13   105.80  3.000
 BLD  C15   C14  C13   104.14  3.000
 BLD  H14   C14  C08   106.54  3.000
 BLD  C15   C14  C08   118.45  3.000
 BLD  C13   C14  C08   114.22  3.000
 BLD  H215  C15  H115  106.68  3.000
 BLD  H215  C15  C16   111.42  3.000
 BLD  H115  C15  C16   111.36  3.000
 BLD  C16   C15  C14   103.97  3.000
 BLD  H215  C15  C14   112.50  3.000
 BLD  H115  C15  C14   111.01  3.000
 BLD  H216  C16  H116  106.19  3.000
 BLD  H216  C16  C17   111.20  3.000
 BLD  H116  C16  C17   110.50  3.000
 BLD  C17   C16  C15   107.04  3.000
 BLD  H216  C16  C15   111.32  3.000
 BLD  H116  C16  C15   110.63  3.000
 BLD  H17   C17  C20   107.43  3.000
 BLD  H17   C17  C16   108.28  3.000
 BLD  C20   C17  C16   112.35  3.000
 BLD  H17   C17  C13   106.55  3.000
 BLD  C16   C17  C13   103.10  3.000
 BLD  C20   C17  C13   118.64  3.000
 BLD  H318  C18  H218  107.26  3.000
 BLD  H318  C18  H118  106.54  3.000
 BLD  H218  C18  H118  106.97  3.000
 BLD  H318  C18  C13   110.75  3.000
 BLD  H218  C18  C13   112.40  3.000
 BLD  H118  C18  C13   112.58  3.000
 BLD  H319  C19  H219  107.07  3.000
 BLD  H319  C19  H119  106.94  3.000
 BLD  H219  C19  H119  107.03  3.000
 BLD  H319  C19  C10   110.92  3.000
 BLD  H219  C19  C10   112.30  3.000
 BLD  H119  C19  C10   112.27  3.000
 BLD  H20   C20  C22   106.90  3.000
 BLD  C22   C20  C21   111.57  3.000
 BLD  H20   C20  C21   107.98  3.000
 BLD  C22   C20  C17   110.20  3.000
 BLD  C21   C20  C17   112.60  3.000
 BLD  H20   C20  C17   107.30  3.000
 BLD  H321  C21  H221  107.69  3.000
 BLD  H321  C21  H121  106.95  3.000
 BLD  H221  C21  H121  106.18  3.000
 BLD  H321  C21  C20   111.85  3.000
 BLD  H221  C21  C20   112.67  3.000
 BLD  H121  C21  C20   111.17  3.000
 BLD  H22   C22  C23   107.38  3.000
 BLD  H22   C22  O22   104.52  3.000
 BLD  C23   C22  O22   109.89  3.000
 BLD  O22   C22  C20   111.48  3.000
 BLD  H22   C22  C20   108.03  3.000
 BLD  C23   C22  C20   114.92  3.000
 BLD  HO22  O22  C22   108.63  3.000
 BLD  H23   C23  C24   108.00  3.000
 BLD  H23   C23  O23   104.57  3.000
 BLD  C24   C23  O23   111.68  3.000
 BLD  O23   C23  C22   109.91  3.000
 BLD  H23   C23  C22   107.10  3.000
 BLD  C24   C23  C22   114.94  3.000
 BLD  HO23  O23  C23   108.65  3.000
 BLD  H24   C24  C28   108.11  3.000
 BLD  H24   C24  C25   106.32  3.000
 BLD  C28   C24  C25   111.37  3.000
 BLD  H24   C24  C23   106.91  3.000
 BLD  C28   C24  C23   111.84  3.000
 BLD  C25   C24  C23   111.96  3.000
 BLD  H25   C25  C27   107.58  3.000
 BLD  H25   C25  C26   108.09  3.000
 BLD  C27   C25  C26   108.94  3.000
 BLD  C26   C25  C24   112.45  3.000
 BLD  H25   C25  C24   108.09  3.000
 BLD  C27   C25  C24   111.52  3.000
 BLD  H326  C26  H226  106.95  3.000
 BLD  H326  C26  H126  107.89  3.000
 BLD  H226  C26  H126  107.43  3.000
 BLD  H326  C26  C25   112.78  3.000
 BLD  H226  C26  C25   110.43  3.000
 BLD  H126  C26  C25   111.12  3.000
 BLD  H327  C27  H227  107.39  3.000
 BLD  H327  C27  H127  107.78  3.000
 BLD  H227  C27  H127  107.06  3.000
 BLD  H327  C27  C25   111.13  3.000
 BLD  H227  C27  C25   110.31  3.000
 BLD  H127  C27  C25   112.92  3.000
 BLD  H328  C28  H228  106.25  3.000
 BLD  H328  C28  H128  107.72  3.000
 BLD  H228  C28  H128  106.91  3.000
 BLD  H328  C28  C24   112.42  3.000
 BLD  H228  C28  C24   111.41  3.000
 BLD  H128  C28  C24   111.79  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
 BLD  Var_01  C13   C12  C11  C09  -55.21  30.0  1
 BLD  Var_02  C17   C16  C15  C14    6.20  30.0  1
 BLD  Var_03  H127  C27  C25  C24   62.29  30.0  3
 BLD  Var_04  H126  C26  C25  C24   53.74  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
 BLD  chir_01  C02  C03  C01  O02  negativ
 BLD  chir_02  C03  O03  C02  C04  positiv
 BLD  chir_03  C05  C10  C06  C04  negativ
 BLD  chir_04  C08  C14  C09  C07  negativ
 BLD  chir_05  C09  C11  C08  C10  negativ
 BLD  chir_06  C10  C09  C05  C01  positiv
 BLD  chir_07  C13  C14  C12  C17  positiv
 BLD  chir_08  C14  C13  C08  C15  positiv
 BLD  chir_09  C17  C13  C20  C16  negativ
 BLD  chir_10  C20  C17  C21  C22  positiv
 BLD  chir_11  C22  O22  C23  C20  negativ
 BLD  chir_12  C23  O23  C22  C24  negativ
 BLD  chir_13  C24  C23  C25  C28  positiv

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
 BLD  plan-1  C05  0.020
 BLD  plan-1  C06  0.020
 BLD  plan-1  O06  0.020
 BLD  plan-1  O07  0.020

