# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 23:39:13 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4
#
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
 VQA  VQA  "10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid"  ligand  74  35  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VQA
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
 VQA  C10   C  CR16   0  -0.267  37.9467   -7.8876  -0.0486
 VQA  C11   C  CR16   0  -0.240  36.9120   -8.7985  -0.2137
 VQA  C12   C  CR16   0  -0.297  36.8054   -9.5292  -1.3895
 VQA  C13   C  C2     0  -0.575  37.6057  -11.5085  -3.5723
 VQA  C14   C  CR15   0  -0.282  36.5350   -8.1645  -4.8997
 VQA  C15   C  CH2    0  -0.483  37.4798   -6.9758  -5.1315
 VQA  C16   C  C      0   0.114  38.7799   -7.5824  -5.5618
 VQA  C17   C  CH2    0  -0.503  39.9484   -6.7242  -5.9234
 VQA  C18   C  CH2    0  -0.440  40.3783   -5.8477  -4.7423
 VQA  C19   C  CH2    0  -0.419  41.7135   -5.1493  -4.9609
 VQA  C20   C  CH2    0  -0.417  42.0987   -4.2111  -3.8193
 VQA  C21   C  CH2    0  -0.436  42.1725   -4.8880  -2.4547
 VQA  C22   C  CH2    0  -0.412  42.6587   -3.9557  -1.3499
 VQA  C02   C  CR15   0   0.065  35.4625   -8.3165  -5.9938
 VQA  C03   C  CH2    0  -0.455  36.0822   -9.2887  -6.9855
 VQA  C04   C  CH2    0  -0.446  36.7550  -10.3154  -6.0843
 VQA  C05   C  CR5    0  -0.186  37.4166   -9.4564  -4.9879
 VQA  C07   C  CR6    0   0.057  37.7284   -9.3684  -2.4247
 VQA  C08   C  CR16   0  -0.310  38.7635   -8.4496  -2.2436
 VQA  C09   C  CR16   0  -0.244  38.8728   -7.7186  -1.0688
 VQA  C23   C  CH2    0  -0.418  42.4925   -4.5289   0.0553
 VQA  C24   C  CH2    0  -0.406  43.2926   -5.7995   0.3185
 VQA  C25   C  CH2    0  -0.573  43.1334   -6.3044   1.7438
 VQA  C26   C  C      0   0.406  43.8972   -7.5946   2.1082
 VQA  C29   C  C      0   0.038  38.7527   -8.9139  -5.4854
 VQA  C30   C  CR6    0   0.062  39.8526   -9.8188  -5.8758
 VQA  C31   C  CR16   0  -0.300  40.6696  -10.4345  -4.9275
 VQA  C32   C  CR16   0  -0.239  41.6945  -11.2861  -5.3179
 VQA  C33   C  CR16   0  -0.267  41.9178  -11.5413  -6.6645
 VQA  C34   C  CR16   0  -0.242  41.1120  -10.9352  -7.6193
 VQA  C35   C  CR16   0  -0.300  40.0899  -10.0821  -7.2260
 VQA  O01   O  OH1    0  -0.676  34.2808   -8.9166  -5.4987
 VQA  O27   O  O      0  -0.606  44.7210   -8.0376   1.2825
 VQA  O28   O  OC    -1  -0.626  43.6297   -8.0857   3.2258
 VQA  H101  H  HCR6   0   0.252  38.0309   -7.3160   0.8667
 VQA  H111  H  HCR6   0   0.252  36.1812   -8.9398   0.5724
 VQA  H121  H  HCR6   0   0.246  35.9884  -10.2291  -1.5144
 VQA  H132  H  H      0   0.239  37.7594  -12.0062  -2.6229
 VQA  H131  H  H      0   0.243  37.4942  -12.1477  -4.4380
 VQA  H141  H  HCR5   0   0.252  36.0521   -8.0700  -3.9248
 VQA  H152  H  HCH2   0   0.246  37.6050   -6.3795  -4.2225
 VQA  H151  H  HCH2   0   0.238  37.0969   -6.2833  -5.8899
 VQA  H171  H  HCH2   0   0.228  40.7894   -7.3466  -6.2390
 VQA  H172  H  HCH2   0   0.230  39.6968   -6.0827  -6.7753
 VQA  H182  H  HCH2   0   0.218  39.6059   -5.1004  -4.5355
 VQA  H181  H  HCH2   0   0.234  40.4402   -6.4754  -3.8500
 VQA  H191  H  HCH2   0   0.209  42.4958   -5.9051  -5.0917
 VQA  H192  H  HCH2   0   0.217  41.6799   -4.5819  -5.8964
 VQA  H201  H  HCH2   0   0.216  43.0669   -3.7533  -4.0464
 VQA  H202  H  HCH2   0   0.206  41.3793   -3.3861  -3.7699
 VQA  H212  H  HCH2   0   0.219  41.1850   -5.2701  -2.1752
 VQA  H211  H  HCH2   0   0.211  42.8262   -5.7637  -2.5200
 VQA  H221  H  HCH2   0   0.205  43.7100   -3.7005  -1.5226
 VQA  H222  H  HCH2   0   0.210  42.1049   -3.0132  -1.4127
 VQA  H021  H  HCR5   0   0.209  35.2312   -7.3460  -6.4534
 VQA  H032  H  HCH2   0   0.233  36.8225   -8.7643  -7.5956
 VQA  H031  H  HCH2   0   0.238  35.3467   -9.7199  -7.6673
 VQA  H041  H  HCH2   0   0.233  36.0009  -10.9725  -5.6477
 VQA  H042  H  HCH2   0   0.239  37.4687  -10.9520  -6.6097
 VQA  H081  H  HCR6   0   0.261  39.5048   -8.3089  -3.0168
 VQA  H091  H  HCR6   0   0.259  39.6902   -7.0174  -0.9509
 VQA  H232  H  HCH2   0   0.209  42.7818   -3.7669   0.7868
 VQA  H231  H  HCH2   0   0.200  41.4288   -4.7267   0.2337
 VQA  H241  H  HCH2   0   0.204  42.9842   -6.5831  -0.3791
 VQA  H242  H  HCH2   0   0.196  44.3488   -5.6075   0.1065
 VQA  H251  H  HCH2   0   0.212  43.4478   -5.5205   2.4446
 VQA  H252  H  HCH2   0   0.206  42.0703   -6.4605   1.9599
 VQA  H311  H  HCR6   0   0.246  40.5119  -10.2409  -3.8747
 VQA  H321  H  HCR6   0   0.251  42.3223  -11.7487  -4.5668
 VQA  H331  H  HCR6   0   0.251  42.7162  -12.2064  -6.9676
 VQA  H341  H  HCR6   0   0.251  41.2787  -11.1257  -8.6719
 VQA  H351  H  HCR6   0   0.246  39.4639   -9.6114  -7.9748
 VQA  H011  H  HOH1   0   0.442  33.9523   -8.3790  -4.7716
 VQA  C06   C  C      0   0.163  37.5857  -10.1790  -3.6636

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
 VQA  C34  C35   aromatic  1.388  0.020  1.388
 VQA  C34  C33   aromatic  1.389  0.020  1.389
 VQA  C35  C30   aromatic  1.396  0.020  1.396
 VQA  C33  C32   aromatic  1.389  0.020  1.389
 VQA  C03  C04   single    1.523  0.020  1.523
 VQA  C03  C02   single    1.521  0.020  1.521
 VQA  C04  C05   single    1.542  0.020  1.542
 VQA  C30  C29   single    1.477  0.020  1.477
 VQA  C30  C31   aromatic  1.395  0.020  1.395
 VQA  C02  O01   single    1.415  0.020  1.415
 VQA  C02  C14   single    1.540  0.020  1.540
 VQA  C16  C17   single    1.494  0.020  1.494
 VQA  C16  C29   double    1.334  0.020  1.334
 VQA  C16  C15   single    1.498  0.020  1.498
 VQA  C17  C18   single    1.532  0.020  1.532
 VQA  C32  C31   aromatic  1.389  0.020  1.389
 VQA  C29  C05   single    1.525  0.020  1.525
 VQA  C15  C14   single    1.536  0.020  1.536
 VQA  C05  C14   single    1.566  0.020  1.566
 VQA  C05  C06   single    1.518  0.020  1.518
 VQA  C18  C19   single    1.523  0.020  1.523
 VQA  C19  C20   single    1.527  0.020  1.527
 VQA  C13  C06   double    1.333  0.020  1.333
 VQA  C06  C07   single    1.487  0.020  1.487
 VQA  C20  C21   single    1.525  0.020  1.525
 VQA  C07  C08   aromatic  1.396  0.020  1.396
 VQA  C07  C12   aromatic  1.396  0.020  1.396
 VQA  C08  C09   aromatic  1.388  0.020  1.388
 VQA  C21  C22   single    1.525  0.020  1.525
 VQA  C12  C11   aromatic  1.388  0.020  1.388
 VQA  C22  C23   single    1.527  0.020  1.527
 VQA  C09  C10   aromatic  1.388  0.020  1.388
 VQA  C11  C10   aromatic  1.388  0.020  1.388
 VQA  C23  C24   single    1.524  0.020  1.524
 VQA  C24  C25   single    1.520  0.020  1.520
 VQA  O27  C26   deloc     1.248  0.020  1.248
 VQA  C25  C26   single    1.543  0.020  1.543
 VQA  C26  O28   deloc     1.250  0.020  1.250
 VQA  C10  H101  single    0.930  0.020  1.080
 VQA  C11  H111  single    0.930  0.020  1.080
 VQA  C12  H121  single    0.930  0.020  1.080
 VQA  C13  H132  single    0.930  0.020  1.080
 VQA  C13  H131  single    0.930  0.020  1.080
 VQA  C14  H141  single    0.970  0.020  1.090
 VQA  C15  H152  single    0.970  0.020  1.090
 VQA  C15  H151  single    0.970  0.020  1.090
 VQA  C17  H171  single    0.970  0.020  1.090
 VQA  C17  H172  single    0.970  0.020  1.090
 VQA  C18  H182  single    0.970  0.020  1.090
 VQA  C18  H181  single    0.970  0.020  1.090
 VQA  C19  H191  single    0.970  0.020  1.090
 VQA  C19  H192  single    0.970  0.020  1.090
 VQA  C20  H201  single    0.970  0.020  1.090
 VQA  C20  H202  single    0.970  0.020  1.090
 VQA  C21  H212  single    0.970  0.020  1.090
 VQA  C21  H211  single    0.970  0.020  1.090
 VQA  C22  H221  single    0.970  0.020  1.090
 VQA  C22  H222  single    0.970  0.020  1.090
 VQA  C02  H021  single    0.970  0.020  1.090
 VQA  C03  H032  single    0.970  0.020  1.090
 VQA  C03  H031  single    0.970  0.020  1.090
 VQA  C04  H041  single    0.970  0.020  1.090
 VQA  C04  H042  single    0.970  0.020  1.090
 VQA  C08  H081  single    0.930  0.020  1.080
 VQA  C09  H091  single    0.930  0.020  1.080
 VQA  C23  H232  single    0.970  0.020  1.090
 VQA  C23  H231  single    0.970  0.020  1.090
 VQA  C24  H241  single    0.970  0.020  1.090
 VQA  C24  H242  single    0.970  0.020  1.090
 VQA  C25  H251  single    0.970  0.020  1.090
 VQA  C25  H252  single    0.970  0.020  1.090
 VQA  C31  H311  single    0.930  0.020  1.080
 VQA  C32  H321  single    0.930  0.020  1.080
 VQA  C33  H331  single    0.930  0.020  1.080
 VQA  C34  H341  single    0.930  0.020  1.080
 VQA  C35  H351  single    0.930  0.020  1.080
 VQA  O01  H011  single    0.850  0.020  0.980

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
 VQA  H101  C10  C09   120.35  3.000
 VQA  H101  C10  C11   120.33  3.000
 VQA  C09   C10  C11   119.31  3.000
 VQA  H111  C11  C12   119.63  3.000
 VQA  H111  C11  C10   120.16  3.000
 VQA  C12   C11  C10   120.21  3.000
 VQA  H121  C12  C07   119.19  3.000
 VQA  H121  C12  C11   119.72  3.000
 VQA  C07   C12  C11   121.09  3.000
 VQA  H131  C13  H132  116.40  3.000
 VQA  H131  C13  C06   122.21  3.000
 VQA  H132  C13  C06   121.37  3.000
 VQA  H141  C14  C05   111.75  3.000
 VQA  H141  C14  C02   109.56  3.000
 VQA  C05   C14  C02   105.70  3.000
 VQA  H141  C14  C15   109.86  3.000
 VQA  C05   C14  C15   106.48  3.000
 VQA  C02   C14  C15   113.43  3.000
 VQA  H151  C15  H152  105.69  3.000
 VQA  H151  C15  C16   111.12  3.000
 VQA  H152  C15  C16   111.10  3.000
 VQA  H151  C15  C14   112.24  3.000
 VQA  H152  C15  C14   111.52  3.000
 VQA  C16   C15  C14   105.29  3.000
 VQA  C29   C16  C17   127.09  3.000
 VQA  C29   C16  C15   111.72  3.000
 VQA  C17   C16  C15   121.04  3.000
 VQA  H172  C17  H171  106.60  3.000
 VQA  H172  C17  C18   109.20  3.000
 VQA  H171  C17  C18   109.42  3.000
 VQA  H172  C17  C16   110.17  3.000
 VQA  H171  C17  C16   110.15  3.000
 VQA  C18   C17  C16   111.18  3.000
 VQA  H181  C18  H182  106.13  3.000
 VQA  H181  C18  C19   109.33  3.000
 VQA  H182  C18  C19   109.44  3.000
 VQA  H181  C18  C17   108.47  3.000
 VQA  H182  C18  C17   109.77  3.000
 VQA  C19   C18  C17   113.43  3.000
 VQA  H192  C19  H191  106.11  3.000
 VQA  H192  C19  C20   109.15  3.000
 VQA  H191  C19  C20   109.45  3.000
 VQA  H192  C19  C18   109.48  3.000
 VQA  H191  C19  C18   109.08  3.000
 VQA  C20   C19  C18   113.31  3.000
 VQA  H202  C20  H201  105.96  3.000
 VQA  H202  C20  C21   109.00  3.000
 VQA  H201  C20  C21   109.18  3.000
 VQA  H202  C20  C19   109.31  3.000
 VQA  H201  C20  C19   108.96  3.000
 VQA  C21   C20  C19   114.11  3.000
 VQA  H211  C21  H212  105.93  3.000
 VQA  H211  C21  C22   109.99  3.000
 VQA  H212  C21  C22   108.42  3.000
 VQA  H211  C21  C20   109.30  3.000
 VQA  H212  C21  C20   109.85  3.000
 VQA  C22   C21  C20   113.10  3.000
 VQA  H222  C22  H221  106.01  3.000
 VQA  H222  C22  C23   108.71  3.000
 VQA  H221  C22  C23   109.70  3.000
 VQA  H222  C22  C21   108.87  3.000
 VQA  H221  C22  C21   109.53  3.000
 VQA  C23   C22  C21   113.74  3.000
 VQA  H021  C02  O01   110.20  3.000
 VQA  H021  C02  C03   112.20  3.000
 VQA  O01   C02  C03   107.30  3.000
 VQA  H021  C02  C14   110.90  3.000
 VQA  O01   C02  C14   112.03  3.000
 VQA  C03   C02  C14   104.04  3.000
 VQA  H031  C03  H032  107.29  3.000
 VQA  H031  C03  C04   113.64  3.000
 VQA  H032  C03  C04   110.76  3.000
 VQA  H031  C03  C02   112.66  3.000
 VQA  H032  C03  C02   109.46  3.000
 VQA  C04   C03  C02   103.01  3.000
 VQA  H042  C04  H041  107.05  3.000
 VQA  H042  C04  C05   112.75  3.000
 VQA  H041  C04  C05   110.33  3.000
 VQA  H042  C04  C03   113.41  3.000
 VQA  H041  C04  C03   109.72  3.000
 VQA  C05   C04  C03   103.58  3.000
 VQA  C29   C05  C06   110.87  3.000
 VQA  C06   C05  C04   113.76  3.000
 VQA  C29   C05  C04   110.00  3.000
 VQA  C06   C05  C14   113.97  3.000
 VQA  C29   C05  C14   102.59  3.000
 VQA  C04   C05  C14   104.95  3.000
 VQA  C08   C07  C06   122.55  3.000
 VQA  C08   C07  C12   118.03  3.000
 VQA  C06   C07  C12   119.43  3.000
 VQA  H081  C08  C09   118.89  3.000
 VQA  H081  C08  C07   120.11  3.000
 VQA  C09   C08  C07   120.99  3.000
 VQA  H091  C09  C08   119.50  3.000
 VQA  H091  C09  C10   120.14  3.000
 VQA  C08   C09  C10   120.36  3.000
 VQA  H231  C23  H232  105.85  3.000
 VQA  H231  C23  C24   109.31  3.000
 VQA  H232  C23  C24   109.02  3.000
 VQA  H231  C23  C22   108.85  3.000
 VQA  H232  C23  C22   108.95  3.000
 VQA  C24   C23  C22   114.50  3.000
 VQA  H242  C24  H241  105.92  3.000
 VQA  H242  C24  C25   109.94  3.000
 VQA  H241  C24  C25   109.30  3.000
 VQA  H242  C24  C23   109.08  3.000
 VQA  H241  C24  C23   109.82  3.000
 VQA  C25   C24  C23   112.56  3.000
 VQA  H252  C25  H251  104.70  3.000
 VQA  H252  C25  C26   108.33  3.000
 VQA  H251  C25  C26   107.74  3.000
 VQA  H252  C25  C24   109.49  3.000
 VQA  H251  C25  C24   109.35  3.000
 VQA  C26   C25  C24   116.56  3.000
 VQA  O28   C26  O27   126.42  3.000
 VQA  O28   C26  C25   115.71  3.000
 VQA  O27   C26  C25   117.87  3.000
 VQA  C30   C29  C05   121.38  3.000
 VQA  C05   C29  C16   113.05  3.000
 VQA  C30   C29  C16   125.54  3.000
 VQA  C35   C30  C31   118.34  3.000
 VQA  C31   C30  C29   121.80  3.000
 VQA  C35   C30  C29   119.86  3.000
 VQA  H311  C31  C32   119.40  3.000
 VQA  H311  C31  C30   119.81  3.000
 VQA  C32   C31  C30   120.79  3.000
 VQA  H321  C32  C33   120.07  3.000
 VQA  H321  C32  C31   119.67  3.000
 VQA  C33   C32  C31   120.27  3.000
 VQA  H331  C33  C34   120.24  3.000
 VQA  H331  C33  C32   120.21  3.000
 VQA  C34   C33  C32   119.56  3.000
 VQA  H341  C34  C35   119.80  3.000
 VQA  H341  C34  C33   120.16  3.000
 VQA  C35   C34  C33   120.04  3.000
 VQA  H351  C35  C34   119.77  3.000
 VQA  H351  C35  C30   119.22  3.000
 VQA  C34   C35  C30   121.01  3.000
 VQA  H011  O01  C02   108.22  3.000
 VQA  C07   C06  C05   118.54  3.000
 VQA  C07   C06  C13   119.02  3.000
 VQA  C05   C06  C13   122.43  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
 VQA  CONST_01  C07   C08  C09  C10     0.00   0.0  0
 VQA  CONST_02  C07   C12  C11  C10     0.00   0.0  0
 VQA  CONST_03  C08   C07  C12  C11     0.00   0.0  0
 VQA  CONST_04  C08   C09  C10  C11     0.00   0.0  0
 VQA  CONST_05  C09   C08  C07  C12     0.00   0.0  0
 VQA  CONST_06  C09   C10  C11  C12     0.00   0.0  0
 VQA  CONST_07  C33   C34  C35  C30     0.00   0.0  0
 VQA  CONST_08  C33   C32  C31  C30     0.00   0.0  0
 VQA  CONST_09  C34   C35  C30  C31     0.00   0.0  0
 VQA  CONST_10  C34   C33  C32  C31     0.00   0.0  0
 VQA  CONST_11  C35   C34  C33  C32     0.00   0.0  0
 VQA  CONST_12  C35   C30  C31  C32     0.00   0.0  0
 VQA  CONST_13  C34   C35  C30  C29   180.00   0.0  0
 VQA  CONST_14  C32   C31  C30  C29   180.00   0.0  0
 VQA  CONST_15  C06   C07  C12  C11   180.00   0.0  0
 VQA  CONST_16  C09   C08  C07  C06   180.00   0.0  0
 VQA  CONST_17  H081  C08  C09  C10   180.00   0.0  0
 VQA  CONST_18  H121  C12  C11  C10   180.00   0.0  0
 VQA  CONST_19  H091  C09  C10  C11   180.00   0.0  0
 VQA  CONST_20  H081  C08  C07  C12   180.00   0.0  0
 VQA  CONST_21  H101  C10  C11  C12   180.00   0.0  0
 VQA  CONST_22  H091  C09  C08  C07   180.00   0.0  0
 VQA  CONST_23  H111  C11  C12  C07   180.00   0.0  0
 VQA  CONST_24  H121  C12  C07  C08   180.00   0.0  0
 VQA  CONST_25  H101  C10  C09  C08   180.00   0.0  0
 VQA  CONST_26  H111  C11  C10  C09   180.00   0.0  0
 VQA  CONST_27  H351  C35  C30  C29     0.00   0.0  0
 VQA  CONST_28  H311  C31  C30  C29     0.00   0.0  0
 VQA  CONST_29  H341  C34  C35  C30   180.00   0.0  0
 VQA  CONST_30  H321  C32  C31  C30   180.00   0.0  0
 VQA  CONST_31  H351  C35  C30  C31   180.00   0.0  0
 VQA  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 VQA  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 VQA  CONST_34  H351  C35  C34  C33   180.00   0.0  0
 VQA  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 VQA  CONST_36  H321  C32  C33  C34   180.00   0.0  0
 VQA  CONST_37  H331  C33  C34  C35   180.00   0.0  0
 VQA  CONST_38  H311  C31  C30  C35   180.00   0.0  0
 VQA  Var_01    C29   C16  C15  C14    -5.93  30.0  1
 VQA  Var_02    C30   C29  C16  C15   177.93  30.0  1
 VQA  Var_03    C05   C29  C16  C15     0.12  30.0  1
 VQA  Var_04    C35   C30  C29  C16   -76.90  30.0  2
 VQA  Var_05    C31   C30  C29  C16   103.48  30.0  2
 VQA  Var_06    C05   C04  C03  C02   -42.54  30.0  1
 VQA  Var_07    C35   C30  C29  C05   100.75  30.0  2
 VQA  Var_08    C31   C30  C29  C05   -78.87  30.0  2
 VQA  Var_09    C05   C06  C07  C12   120.92  30.0  2
 VQA  Var_10    C17   C16  C15  C14   178.09  30.0  1
 VQA  Var_11    C30   C29  C16  C17    -6.39  30.0  1
 VQA  Var_12    C05   C29  C16  C17   175.80  30.0  1
 VQA  Var_13    C08   C07  C06  C05   -59.61  30.0  2
 VQA  Var_14    H041  C04  C03  C02    75.25  30.0  1
 VQA  Var_15    H042  C04  C03  C02  -165.10  30.0  1
 VQA  Var_16    H032  C03  C04  C05    74.42  30.0  1
 VQA  Var_17    H031  C03  C04  C05  -164.73  30.0  1
 VQA  Var_18    H152  C15  C16  C29   114.94  30.0  1
 VQA  Var_19    H151  C15  C16  C29  -127.68  30.0  1
 VQA  Var_20    C13   C06  C07  C12   -58.83  30.0  2
 VQA  Var_21    C08   C07  C06  C13   120.63  30.0  2
 VQA  Var_22    C18   C17  C16  C15    60.29  30.0  3
 VQA  Var_23    C29   C16  C17  C18  -115.02  30.0  1
 VQA  Var_24    H171  C17  C16  C15  -178.24  30.0  3
 VQA  Var_25    H172  C17  C16  C15   -60.91  30.0  3
 VQA  Var_26    H152  C15  C16  C17   -61.04  30.0  1
 VQA  Var_27    H151  C15  C16  C17    56.34  30.0  1
 VQA  Var_28    H171  C17  C16  C29     6.45  30.0  3
 VQA  Var_29    H172  C17  C16  C29   123.77  30.0  3
 VQA  Var_30    C19   C18  C17  C16   169.16  30.0  3
 VQA  Var_31    H132  C13  C06  C05   178.00   0.0  2
 VQA  Var_32    H131  C13  C06  C05    -0.51   0.0  2
 VQA  Var_33    H132  C13  C06  C07    -2.26   0.0  2
 VQA  Var_34    H131  C13  C06  C07   179.23   0.0  2
 VQA  Var_35    H182  C18  C17  C16   -68.08  30.0  3
 VQA  Var_36    H181  C18  C17  C16    47.48  30.0  3
 VQA  Var_37    C20   C19  C18  C17   176.50  30.0  3
 VQA  Var_38    C21   C20  C19  C18    57.43  30.0  3
 VQA  Var_39    C22   C21  C20  C19   175.72  30.0  3
 VQA  Var_40    C23   C22  C21  C20   169.18  30.0  3
 VQA  Var_41    C24   C23  C22  C21    62.55  30.0  3
 VQA  Var_42    C25   C24  C23  C22   177.98  30.0  3
 VQA  Var_43    C26   C25  C24  C23   179.56  30.0  3
 VQA  Var_44    O27   C26  C25  C24     9.13  30.0  3
 VQA  Var_45    O28   C26  C25  C24  -171.59  30.0  3
 VQA  Var_46    H191  C19  C18  C17   -61.31  30.0  3
 VQA  Var_47    H192  C19  C18  C17    54.40  30.0  3
 VQA  Var_48    H201  C20  C19  C18   179.72  30.0  3
 VQA  Var_49    H202  C20  C19  C18   -64.90  30.0  3
 VQA  Var_50    H171  C17  C18  C19    47.26  30.0  2
 VQA  Var_51    H172  C17  C18  C19   -69.07  30.0  2
 VQA  Var_52    H212  C21  C20  C19   -63.00  30.0  3
 VQA  Var_53    H211  C21  C20  C19    52.83  30.0  3
 VQA  Var_54    H182  C18  C19  C20    53.55  30.0  1
 VQA  Var_55    H181  C18  C19  C20   -62.30  30.0  1
 VQA  Var_56    H221  C22  C21  C20   -67.69  30.0  3
 VQA  Var_57    H222  C22  C21  C20    47.80  30.0  3
 VQA  Var_58    H191  C19  C20  C21   -64.55  30.0  2
 VQA  Var_59    H192  C19  C20  C21   179.71  30.0  2
 VQA  Var_60    H232  C23  C22  C21  -175.09  30.0  3
 VQA  Var_61    H231  C23  C22  C21   -60.11  30.0  3
 VQA  Var_62    H201  C20  C21  C22    53.55  30.0  1
 VQA  Var_63    H202  C20  C21  C22   -61.77  30.0  1
 VQA  Var_64    H241  C24  C23  C22   -60.00  30.0  3
 VQA  Var_65    H242  C24  C23  C22    55.68  30.0  3
 VQA  Var_66    H212  C21  C22  C23    47.09  30.0  2
 VQA  Var_67    H211  C21  C22  C23   -68.31  30.0  2
 VQA  Var_68    H251  C25  C24  C23   -57.98  30.0  3
 VQA  Var_69    H252  C25  C24  C23    56.20  30.0  3
 VQA  Var_70    H221  C22  C23  C24   -60.49  30.0  1
 VQA  Var_71    H222  C22  C23  C24  -175.99  30.0  1
 VQA  Var_72    H232  C23  C24  C25    55.66  30.0  1
 VQA  Var_73    H231  C23  C24  C25   -59.61  30.0  1
 VQA  Var_74    H241  C24  C25  C26    57.24  30.0  2
 VQA  Var_75    H242  C24  C25  C26   -58.62  30.0  2
 VQA  Var_76    H251  C25  C26  O27  -114.16  30.0  3
 VQA  Var_77    H252  C25  C26  O27   133.09  30.0  3
 VQA  Var_78    H251  C25  C26  O28    65.11  30.0  3
 VQA  Var_79    H252  C25  C26  O28   -47.64  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
 VQA  chir_01  C14  C02  C15  C05  positiv
 VQA  chir_02  C02  O01  C14  C03  negativ
 VQA  chir_03  C05  C14  C29  C04  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
 VQA  plan-1  C10   0.020
 VQA  plan-1  C11   0.020
 VQA  plan-1  C12   0.020
 VQA  plan-1  C07   0.020
 VQA  plan-1  C08   0.020
 VQA  plan-1  C09   0.020
 VQA  plan-1  H101  0.020
 VQA  plan-1  H111  0.020
 VQA  plan-1  H121  0.020
 VQA  plan-1  H081  0.020
 VQA  plan-1  H091  0.020
 VQA  plan-1  C06   0.020
 VQA  plan-2  C29   0.020
 VQA  plan-2  C30   0.020
 VQA  plan-2  C31   0.020
 VQA  plan-2  C32   0.020
 VQA  plan-2  C33   0.020
 VQA  plan-2  C34   0.020
 VQA  plan-2  C35   0.020
 VQA  plan-2  H311  0.020
 VQA  plan-2  H321  0.020
 VQA  plan-2  H331  0.020
 VQA  plan-2  H341  0.020
 VQA  plan-2  H351  0.020
 VQA  plan-3  C25   0.020
 VQA  plan-3  C26   0.020
 VQA  plan-3  O27   0.020
 VQA  plan-3  O28   0.020
 VQA  plan-4  C13   0.020
 VQA  plan-4  C05   0.020
 VQA  plan-4  C07   0.020
 VQA  plan-4  H132  0.020
 VQA  plan-4  H131  0.020
 VQA  plan-4  C06   0.020

