# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Nov 24 05:34:31 2022
#   Inital geometry file: a 222 line input string
#   Ligand name: 2-{[(S)-hydroxy({9-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]nonyl}oxy)phosphoryl]oxy}-N,N,N-trimethylethan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)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
 VQY  VQY  "9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate"  ligand  96  43  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VQY
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
 VQY  C11   C  CR16  0  -0.274  -32.9157  39.1149  17.7119
 VQY  C12   C  CR16  0  -0.241  -33.9188  40.0283  17.4149
 VQY  C13   C  CR16  0  -0.295  -34.4610  40.0783  16.1378
 VQY  C10   C  CR16  0  -0.237  -32.4680  38.2481  16.7248
 VQY  C01   C  CR15  0  -0.294  -33.5298  41.5722  13.2970
 VQY  C02   C  CH1   0   0.077  -33.9278  42.5847  12.1978
 VQY  C04   C  CH2   0  -0.458  -34.1747  41.7447  10.9512
 VQY  C05   C  CH2   0  -0.448  -34.7973  40.4711  11.5067
 VQY  C06   C  CR5   0  -0.192  -33.9341  40.1678  12.7407
 VQY  C08   C  CR6   0   0.067  -34.0072  39.2239  15.1332
 VQY  C09   C  CR16  0  -0.301  -33.0095  38.3046  15.4473
 VQY  C14   C  C2    0  -0.568  -35.6936  38.5569  13.5113
 VQY  C15   C  CR5   0   0.061  -32.5796  39.6038  12.3030
 VQY  C16   C  CR6   0   0.065  -32.4813  38.4457  11.3937
 VQY  C17   C  CR16  0  -0.308  -32.9214  37.1698  11.7507
 VQY  C18   C  CR16  0  -0.234  -32.8163  36.1047  10.8662
 VQY  C19   C  CR16  0  -0.269  -32.2761  36.2934   9.6014
 VQY  C20   C  CR16  0  -0.240  -31.8435  37.5586   9.2273
 VQY  C21   C  CR16  0  -0.310  -31.9495  38.6213  10.1133
 VQY  C22   C  CR5   0   0.100  -31.5526  40.3422  12.7363
 VQY  C23   C  CH2   0  -0.523  -30.0896  40.1448  12.4977
 VQY  C24   C  CH2   0  -0.428  -29.3435  39.6322  13.7360
 VQY  C25   C  CH2   0  -0.417  -29.5447  38.1410  13.9615
 VQY  C26   C  CH2   0  -0.418  -28.9533  37.6414  15.2722
 VQY  C27   C  CH2   0  -0.426  -29.0787  36.1317  15.4324
 VQY  C28   C  CH2   0  -0.418  -28.5256  35.5903  16.7473
 VQY  C29   C  CH2   0  -0.432  -29.3832  35.9148  17.9651
 VQY  C30   C  CH2   0  -0.469  -28.7813  35.3649  19.2524
 VQY  C31   C  CH2   0  -0.159  -29.7139  35.5431  20.4319
 VQY  C35   C  CH2   0  -0.240  -26.4055  33.6753  21.7594
 VQY  C36   C  CH2   0  -0.337  -25.7951  35.0565  21.8619
 VQY  C38   C  CH3   0  -0.544  -25.7881  35.2758  24.3397
 VQY  C39   C  CH3   0  -0.553  -23.8013  34.4608  23.1961
 VQY  C40   C  CH3   0  -0.547  -24.4868  36.7689  22.9456
 VQY  C43   C  CH2   0  -0.470  -32.0247  41.5012  13.5641
 VQY  N37   N  NT    1  -0.382  -24.9796  35.3665  23.0895
 VQY  O03   O  OH1   0  -0.677  -35.1435  43.2410  12.5058
 VQY  O32   O  O2    0  -0.598  -29.1004  35.1415  21.6715
 VQY  O34   O  O2    0  -0.572  -27.5037  33.4738  22.6419
 VQY  O41   O  O     0  -0.693  -29.5240  32.6353  21.1840
 VQY  O42   O  OH1   0  -0.717  -29.6719  33.6026  23.6122
 VQY  P33   P  P     0   1.463  -29.0228  33.6239  22.1582
 VQY  H111  H  HCR6  0   0.251  -32.4922  39.0720  18.7073
 VQY  H121  H  HCR6  0   0.252  -34.2860  40.7003  18.1802
 VQY  H131  H  HCR6  0   0.249  -35.2519  40.7864  15.9208
 VQY  H101  H  HCR6  0   0.266  -31.7008  37.5181  16.9502
 VQY  H011  H  HCR5  0   0.253  -34.0668  41.8250  14.2133
 VQY  H021  H  HCH1  0   0.208  -33.1293  43.3229  12.0415
 VQY  H042  H  HCH2  0   0.238  -34.8052  42.2598  10.2244
 VQY  H041  H  HCH2  0   0.235  -33.2235  41.5272  10.4608
 VQY  H051  H  HCH2  0   0.233  -35.8292  40.6660  11.8072
 VQY  H052  H  HCH2  0   0.237  -34.8214  39.6477  10.7910
 VQY  H091  H  HCR6  0   0.247  -32.6574  37.6149  14.6919
 VQY  H142  H  H     0   0.239  -36.1410  37.9255  14.2689
 VQY  H141  H  H     0   0.242  -36.1720  38.5542  12.5407
 VQY  H171  H  HCR6  0   0.249  -33.3443  36.9987  12.7305
 VQY  H181  H  HCR6  0   0.251  -33.1561  35.1227  11.1703
 VQY  H191  H  HCR6  0   0.252  -32.1951  35.4622   8.9128
 VQY  H201  H  HCR6  0   0.251  -31.4265  37.7209   8.2415
 VQY  H211  H  HCR6  0   0.250  -31.6194  39.6075   9.8097
 VQY  H232  H  HCH2  0   0.235  -29.9158  39.4546  11.6695
 VQY  H231  H  HCH2  0   0.238  -29.6635  41.1068  12.1968
 VQY  H241  H  HCH2  0   0.223  -28.2755  39.8362  13.6183
 VQY  H242  H  HCH2  0   0.217  -29.6613  40.1897  14.6230
 VQY  H251  H  HCH2  0   0.224  -30.6130  37.9083  13.9390
 VQY  H252  H  HCH2  0   0.208  -29.1003  37.5919  13.1240
 VQY  H261  H  HCH2  0   0.209  -27.8952  37.9213  15.3304
 VQY  H262  H  HCH2  0   0.211  -29.4478  38.1552  16.1026
 VQY  H272  H  HCH2  0   0.209  -30.1305  35.8378  15.3334
 VQY  H271  H  HCH2  0   0.219  -28.5548  35.6505  14.6008
 VQY  H281  H  HCH2  0   0.220  -28.4287  34.5029  16.6745
 VQY  H282  H  HCH2  0   0.209  -27.5111  35.9748  16.9004
 VQY  H292  H  HCH2  0   0.224  -29.5175  36.9963  18.0628
 VQY  H291  H  HCH2  0   0.217  -30.3841  35.4940  17.8166
 VQY  H302  H  HCH2  0   0.230  -28.5551  34.3024  19.1230
 VQY  H301  H  HCH2  0   0.234  -27.8331  35.8716  19.4571
 VQY  H311  H  HCH2  0   0.244  -29.9668  36.5948  20.5686
 VQY  H312  H  HCH2  0   0.234  -30.6462  34.9959  20.2753
 VQY  H351  H  HCH2  0   0.291  -25.6828  32.8868  21.9660
 VQY  H352  H  HCH2  0   0.284  -26.6977  33.5501  20.7132
 VQY  H361  H  HCH2  0   0.315  -25.1200  35.1832  21.0149
 VQY  H362  H  HCH2  0   0.316  -26.5641  35.8249  21.7919
 VQY  H382  H  HCH3  0   0.294  -26.6805  35.8879  24.2352
 VQY  H383  H  HCH3  0   0.298  -26.0615  34.2444  24.5329
 VQY  H381  H  HCH3  0   0.294  -25.1831  35.6484  25.1623
 VQY  H393  H  HCH3  0   0.300  -23.1992  34.7747  24.0445
 VQY  H392  H  HCH3  0   0.297  -24.1317  33.4389  23.3537
 VQY  H391  H  HCH3  0   0.297  -23.2150  34.5283  22.2830
 VQY  H401  H  HCH3  0   0.298  -25.3385  37.4413  22.8825
 VQY  H403  H  HCH3  0   0.298  -23.8823  37.0212  23.8125
 VQY  H402  H  HCH3  0   0.297  -23.8863  36.8442  22.0425
 VQY  H432  H  HCH2  0   0.245  -31.8101  41.3380  14.6254
 VQY  H431  H  HCH2  0   0.235  -31.5106  42.4282  13.2894
 VQY  H031  H  HOH1  0   0.442  -35.0420  43.6778  13.3571
 VQY  H1    H  HOH1  0   0.502  -30.5950  33.3154  23.6238
 VQY  C07   C  C     0   0.147  -34.6067  39.2802  13.7702

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
 VQY  C20  C21   aromatic  1.388  0.020  1.388
 VQY  C20  C19   aromatic  1.388  0.020  1.388
 VQY  C21  C16   aromatic  1.398  0.020  1.398
 VQY  C19  C18   aromatic  1.388  0.020  1.388
 VQY  C04  C02   single    1.523  0.020  1.523
 VQY  C04  C05   single    1.523  0.020  1.523
 VQY  C02  O03   single    1.416  0.020  1.416
 VQY  C02  C01   single    1.546  0.020  1.546
 VQY  C16  C15   single    1.476  0.020  1.476
 VQY  C16  C17   aromatic  1.396  0.020  1.396
 VQY  C05  C06   single    1.536  0.020  1.536
 VQY  C23  C22   single    1.495  0.020  1.495
 VQY  C23  C24   single    1.534  0.020  1.534
 VQY  C15  C22   double    1.337  0.020  1.337
 VQY  C15  C06   single    1.531  0.020  1.531
 VQY  C22  C43   single    1.501  0.020  1.501
 VQY  C18  C17   aromatic  1.388  0.020  1.388
 VQY  C06  C01   single    1.564  0.020  1.564
 VQY  C06  C07   single    1.517  0.020  1.517
 VQY  C01  C43   single    1.530  0.020  1.530
 VQY  C24  C25   single    1.522  0.020  1.522
 VQY  C25  C26   single    1.522  0.020  1.522
 VQY  C07  C14   double    1.331  0.020  1.331
 VQY  C07  C08   single    1.490  0.020  1.490
 VQY  C26  C27   single    1.523  0.020  1.523
 VQY  C08  C09   aromatic  1.393  0.020  1.393
 VQY  C08  C13   aromatic  1.395  0.020  1.395
 VQY  C27  C28   single    1.526  0.020  1.526
 VQY  C09  C10   aromatic  1.389  0.020  1.389
 VQY  C13  C12   aromatic  1.388  0.020  1.388
 VQY  C10  C11   aromatic  1.388  0.020  1.388
 VQY  C28  C29   single    1.524  0.020  1.524
 VQY  C12  C11   aromatic  1.389  0.020  1.389
 VQY  C29  C30   single    1.524  0.020  1.524
 VQY  C30  C31   single    1.514  0.020  1.514
 VQY  C31  O32   single    1.440  0.020  1.440
 VQY  O41  P33   double    1.476  0.020  1.476
 VQY  O32  P33   single    1.596  0.020  1.596
 VQY  P33  O34   single    1.601  0.020  1.601
 VQY  P33  O42   single    1.592  0.020  1.592
 VQY  O34  C35   single    1.423  0.020  1.423
 VQY  C35  C36   single    1.514  0.020  1.514
 VQY  C39  N37   single    1.490  0.020  1.490
 VQY  C36  N37   single    1.506  0.020  1.506
 VQY  N37  C38   single    1.492  0.020  1.492
 VQY  N37  C40   single    1.493  0.020  1.493
 VQY  C11  H111  single    0.930  0.020  1.080
 VQY  C12  H121  single    0.930  0.020  1.080
 VQY  C13  H131  single    0.930  0.020  1.080
 VQY  C10  H101  single    0.930  0.020  1.080
 VQY  C01  H011  single    0.970  0.020  1.090
 VQY  C02  H021  single    0.970  0.020  1.090
 VQY  C04  H042  single    0.970  0.020  1.090
 VQY  C04  H041  single    0.970  0.020  1.090
 VQY  C05  H051  single    0.970  0.020  1.090
 VQY  C05  H052  single    0.970  0.020  1.090
 VQY  C09  H091  single    0.930  0.020  1.080
 VQY  C14  H142  single    0.930  0.020  1.080
 VQY  C14  H141  single    0.930  0.020  1.080
 VQY  C17  H171  single    0.930  0.020  1.080
 VQY  C18  H181  single    0.930  0.020  1.080
 VQY  C19  H191  single    0.930  0.020  1.080
 VQY  C20  H201  single    0.930  0.020  1.080
 VQY  C21  H211  single    0.930  0.020  1.080
 VQY  C23  H232  single    0.970  0.020  1.090
 VQY  C23  H231  single    0.970  0.020  1.090
 VQY  C24  H241  single    0.970  0.020  1.090
 VQY  C24  H242  single    0.970  0.020  1.090
 VQY  C25  H251  single    0.970  0.020  1.090
 VQY  C25  H252  single    0.970  0.020  1.090
 VQY  C26  H261  single    0.970  0.020  1.090
 VQY  C26  H262  single    0.970  0.020  1.090
 VQY  C27  H272  single    0.970  0.020  1.090
 VQY  C27  H271  single    0.970  0.020  1.090
 VQY  C28  H281  single    0.970  0.020  1.090
 VQY  C28  H282  single    0.970  0.020  1.090
 VQY  C29  H292  single    0.970  0.020  1.090
 VQY  C29  H291  single    0.970  0.020  1.090
 VQY  C30  H302  single    0.970  0.020  1.090
 VQY  C30  H301  single    0.970  0.020  1.090
 VQY  C31  H311  single    0.970  0.020  1.090
 VQY  C31  H312  single    0.970  0.020  1.090
 VQY  C35  H351  single    0.970  0.020  1.090
 VQY  C35  H352  single    0.970  0.020  1.090
 VQY  C36  H361  single    0.970  0.020  1.090
 VQY  C36  H362  single    0.970  0.020  1.090
 VQY  C38  H382  single    0.970  0.020  1.090
 VQY  C38  H383  single    0.970  0.020  1.090
 VQY  C38  H381  single    0.970  0.020  1.090
 VQY  C39  H393  single    0.970  0.020  1.090
 VQY  C39  H392  single    0.970  0.020  1.090
 VQY  C39  H391  single    0.970  0.020  1.090
 VQY  C40  H401  single    0.970  0.020  1.090
 VQY  C40  H403  single    0.970  0.020  1.090
 VQY  C40  H402  single    0.970  0.020  1.090
 VQY  C43  H432  single    0.970  0.020  1.090
 VQY  C43  H431  single    0.970  0.020  1.090
 VQY  O03  H031  single    0.850  0.020  0.980
 VQY  O42  H1    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
 VQY  H111  C11  C10   120.19  3.000
 VQY  H111  C11  C12   120.35  3.000
 VQY  C10   C11  C12   119.45  3.000
 VQY  H121  C12  C13   119.70  3.000
 VQY  H121  C12  C11   120.13  3.000
 VQY  C13   C12  C11   120.17  3.000
 VQY  H131  C13  C08   119.57  3.000
 VQY  H131  C13  C12   119.53  3.000
 VQY  C08   C13  C12   120.89  3.000
 VQY  H101  C10  C09   119.69  3.000
 VQY  H101  C10  C11   120.11  3.000
 VQY  C09   C10  C11   120.20  3.000
 VQY  H011  C01  C43   110.36  3.000
 VQY  H011  C01  C06   112.29  3.000
 VQY  C43   C01  C06   105.95  3.000
 VQY  H011  C01  C02   108.57  3.000
 VQY  C43   C01  C02   114.05  3.000
 VQY  C06   C01  C02   105.58  3.000
 VQY  H021  C02  O03   110.10  3.000
 VQY  H021  C02  C04   111.83  3.000
 VQY  O03   C02  C04   107.13  3.000
 VQY  H021  C02  C01   110.73  3.000
 VQY  O03   C02  C01   111.72  3.000
 VQY  C04   C02  C01   105.21  3.000
 VQY  H041  C04  H042  107.35  3.000
 VQY  H041  C04  C05   110.69  3.000
 VQY  H042  C04  C05   113.67  3.000
 VQY  H041  C04  C02   109.64  3.000
 VQY  H042  C04  C02   112.23  3.000
 VQY  C05   C04  C02   103.23  3.000
 VQY  H052  C05  H051  107.11  3.000
 VQY  H052  C05  C06   112.97  3.000
 VQY  H051  C05  C06   110.18  3.000
 VQY  H052  C05  C04   113.64  3.000
 VQY  H051  C05  C04   109.72  3.000
 VQY  C06   C05  C04   103.21  3.000
 VQY  C15   C06  C07   111.76  3.000
 VQY  C07   C06  C05   114.31  3.000
 VQY  C15   C06  C05   109.88  3.000
 VQY  C07   C06  C01   113.51  3.000
 VQY  C15   C06  C01   101.76  3.000
 VQY  C05   C06  C01   104.70  3.000
 VQY  C09   C08  C07   121.30  3.000
 VQY  C09   C08  C13   118.36  3.000
 VQY  C07   C08  C13   120.32  3.000
 VQY  H091  C09  C08   119.77  3.000
 VQY  H091  C09  C10   119.31  3.000
 VQY  C08   C09  C10   120.91  3.000
 VQY  H141  C14  H142  116.32  3.000
 VQY  H141  C14  C07   122.47  3.000
 VQY  H142  C14  C07   121.21  3.000
 VQY  C22   C15  C16   125.58  3.000
 VQY  C22   C15  C06   112.55  3.000
 VQY  C16   C15  C06   121.61  3.000
 VQY  C21   C16  C17   117.97  3.000
 VQY  C17   C16  C15   122.60  3.000
 VQY  C21   C16  C15   119.42  3.000
 VQY  H171  C17  C18   119.06  3.000
 VQY  H171  C17  C16   119.98  3.000
 VQY  C18   C17  C16   120.96  3.000
 VQY  H181  C18  C19   120.09  3.000
 VQY  H181  C18  C17   119.55  3.000
 VQY  C19   C18  C17   120.37  3.000
 VQY  H191  C19  C20   120.34  3.000
 VQY  H191  C19  C18   120.28  3.000
 VQY  C20   C19  C18   119.38  3.000
 VQY  H201  C20  C21   119.74  3.000
 VQY  H201  C20  C19   120.13  3.000
 VQY  C21   C20  C19   120.13  3.000
 VQY  H211  C21  C20   119.66  3.000
 VQY  H211  C21  C16   119.15  3.000
 VQY  C20   C21  C16   121.19  3.000
 VQY  C43   C22  C23   119.85  3.000
 VQY  C43   C22  C15   111.33  3.000
 VQY  C23   C22  C15   128.82  3.000
 VQY  H231  C23  H232  106.56  3.000
 VQY  H231  C23  C24   109.05  3.000
 VQY  H232  C23  C24   108.88  3.000
 VQY  H231  C23  C22   107.99  3.000
 VQY  H232  C23  C22   111.11  3.000
 VQY  C24   C23  C22   113.03  3.000
 VQY  H242  C24  H241  106.00  3.000
 VQY  H242  C24  C25   109.91  3.000
 VQY  H241  C24  C25   109.14  3.000
 VQY  H242  C24  C23   110.04  3.000
 VQY  H241  C24  C23   109.02  3.000
 VQY  C25   C24  C23   112.51  3.000
 VQY  H252  C25  H251  105.89  3.000
 VQY  H252  C25  C26   109.64  3.000
 VQY  H251  C25  C26   109.11  3.000
 VQY  H252  C25  C24   108.92  3.000
 VQY  H251  C25  C24   109.55  3.000
 VQY  C26   C25  C24   113.45  3.000
 VQY  H262  C26  H261  106.03  3.000
 VQY  H262  C26  C27   110.38  3.000
 VQY  H261  C26  C27   109.08  3.000
 VQY  H262  C26  C25   108.88  3.000
 VQY  H261  C26  C25   109.69  3.000
 VQY  C27   C26  C25   112.57  3.000
 VQY  H271  C27  H272  105.83  3.000
 VQY  H271  C27  C28   108.99  3.000
 VQY  H272  C27  C28   109.30  3.000
 VQY  H271  C27  C26   108.45  3.000
 VQY  H272  C27  C26   109.58  3.000
 VQY  C28   C27  C26   114.35  3.000
 VQY  H282  C28  H281  106.02  3.000
 VQY  H282  C28  C29   109.55  3.000
 VQY  H281  C28  C29   108.33  3.000
 VQY  H282  C28  C27   109.36  3.000
 VQY  H281  C28  C27   109.11  3.000
 VQY  C29   C28  C27   114.14  3.000
 VQY  H291  C29  H292  106.23  3.000
 VQY  H291  C29  C30   109.68  3.000
 VQY  H292  C29  C30   109.25  3.000
 VQY  H291  C29  C28   108.89  3.000
 VQY  H292  C29  C28   110.53  3.000
 VQY  C30   C29  C28   112.08  3.000
 VQY  H301  C30  H302  107.02  3.000
 VQY  H301  C30  C31   109.48  3.000
 VQY  H302  C30  C31   109.50  3.000
 VQY  H301  C30  C29   109.46  3.000
 VQY  H302  C30  C29   109.40  3.000
 VQY  C31   C30  C29   111.86  3.000
 VQY  H312  C31  H311  107.65  3.000
 VQY  H312  C31  O32   110.32  3.000
 VQY  H311  C31  O32   105.06  3.000
 VQY  H312  C31  C30   110.80  3.000
 VQY  H311  C31  C30   110.74  3.000
 VQY  O32   C31  C30   112.04  3.000
 VQY  H352  C35  H351  106.01  3.000
 VQY  H352  C35  O34   111.77  3.000
 VQY  H351  C35  O34   106.96  3.000
 VQY  H352  C35  C36   106.09  3.000
 VQY  H351  C35  C36   112.34  3.000
 VQY  O34   C35  C36   113.48  3.000
 VQY  H362  C36  H361  107.77  3.000
 VQY  H362  C36  N37   106.82  3.000
 VQY  H361  C36  N37   105.90  3.000
 VQY  H362  C36  C35   110.77  3.000
 VQY  H361  C36  C35   107.65  3.000
 VQY  N37   C36  C35   117.48  3.000
 VQY  H381  C38  H383  109.36  3.000
 VQY  H381  C38  H382  109.67  3.000
 VQY  H383  C38  H382  110.22  3.000
 VQY  H381  C38  N37   108.17  3.000
 VQY  H383  C38  N37   110.11  3.000
 VQY  H382  C38  N37   109.28  3.000
 VQY  H391  C39  H392  110.15  3.000
 VQY  H391  C39  H393  109.81  3.000
 VQY  H392  C39  H393  109.11  3.000
 VQY  H391  C39  N37   109.18  3.000
 VQY  H392  C39  N37   110.00  3.000
 VQY  H393  C39  N37   108.57  3.000
 VQY  H402  C40  H403  109.84  3.000
 VQY  H402  C40  H401  109.98  3.000
 VQY  H403  C40  H401  109.80  3.000
 VQY  H402  C40  N37   109.11  3.000
 VQY  H403  C40  N37   108.95  3.000
 VQY  H401  C40  N37   109.15  3.000
 VQY  H431  C43  H432  106.11  3.000
 VQY  H431  C43  C22   111.58  3.000
 VQY  H432  C43  C22   110.97  3.000
 VQY  H431  C43  C01   112.25  3.000
 VQY  H432  C43  C01   111.64  3.000
 VQY  C22   C43  C01   104.41  3.000
 VQY  C40   N37  C39   108.47  3.000
 VQY  C40   N37  C38   108.46  3.000
 VQY  C39   N37  C38   109.37  3.000
 VQY  C40   N37  C36   107.07  3.000
 VQY  C38   N37  C36   112.16  3.000
 VQY  C39   N37  C36   111.19  3.000
 VQY  H031  O03  C02   108.20  3.000
 VQY  P33   O32  C31   123.26  3.000
 VQY  P33   O34  C35   122.10  3.000
 VQY  H1    O42  P33   113.83  3.000
 VQY  O42   P33  O41   117.09  3.000
 VQY  O42   P33  O34    96.29  3.000
 VQY  O41   P33  O34   117.32  3.000
 VQY  O42   P33  O32   105.74  3.000
 VQY  O34   P33  O32   103.15  3.000
 VQY  O41   P33  O32   114.79  3.000
 VQY  C14   C07  C08   119.07  3.000
 VQY  C08   C07  C06   117.69  3.000
 VQY  C14   C07  C06   123.24  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
 VQY  CONST_01  C08   C09  C10  C11     0.00   0.0  0
 VQY  CONST_02  C08   C13  C12  C11     0.00   0.0  0
 VQY  CONST_03  C09   C08  C13  C12     0.00   0.0  0
 VQY  CONST_04  C09   C10  C11  C12     0.00   0.0  0
 VQY  CONST_05  C10   C09  C08  C13     0.00   0.0  0
 VQY  CONST_06  C10   C11  C12  C13     0.00   0.0  0
 VQY  CONST_07  C19   C20  C21  C16     0.00   0.0  0
 VQY  CONST_08  C19   C18  C17  C16     0.00   0.0  0
 VQY  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 VQY  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 VQY  CONST_11  C21   C20  C19  C18     0.00   0.0  0
 VQY  CONST_12  C21   C16  C17  C18     0.00   0.0  0
 VQY  CONST_13  C20   C21  C16  C15   180.00   0.0  0
 VQY  CONST_14  C18   C17  C16  C15   180.00   0.0  0
 VQY  CONST_15  C07   C08  C13  C12   180.00   0.0  0
 VQY  CONST_16  C07   C08  C09  C10   180.00   0.0  0
 VQY  CONST_17  H091  C09  C10  C11   180.00   0.0  0
 VQY  CONST_18  H131  C13  C12  C11   180.00   0.0  0
 VQY  CONST_19  H101  C10  C11  C12   180.00   0.0  0
 VQY  CONST_20  H091  C09  C08  C13   180.00   0.0  0
 VQY  CONST_21  H111  C11  C12  C13   180.00   0.0  0
 VQY  CONST_22  H121  C12  C11  C10   180.00   0.0  0
 VQY  CONST_23  H101  C10  C09  C08   180.00   0.0  0
 VQY  CONST_24  H121  C12  C13  C08   180.00   0.0  0
 VQY  CONST_25  H131  C13  C08  C09   180.00   0.0  0
 VQY  CONST_26  H111  C11  C10  C09   180.00   0.0  0
 VQY  CONST_27  H211  C21  C16  C15     0.00   0.0  0
 VQY  CONST_28  H171  C17  C16  C15     0.00   0.0  0
 VQY  CONST_29  H201  C20  C21  C16   180.00   0.0  0
 VQY  CONST_30  H181  C18  C17  C16   180.00   0.0  0
 VQY  CONST_31  H211  C21  C16  C17   180.00   0.0  0
 VQY  CONST_32  H191  C19  C18  C17   180.00   0.0  0
 VQY  CONST_33  H201  C20  C19  C18   180.00   0.0  0
 VQY  CONST_34  H211  C21  C20  C19   180.00   0.0  0
 VQY  CONST_35  H171  C17  C18  C19   180.00   0.0  0
 VQY  CONST_36  H181  C18  C19  C20   180.00   0.0  0
 VQY  CONST_37  H191  C19  C20  C21   180.00   0.0  0
 VQY  CONST_38  H171  C17  C16  C21   180.00   0.0  0
 VQY  Var_01    C15   C22  C43  C01   -13.57  30.0  1
 VQY  Var_02    C06   C05  C04  C02   -43.11  30.0  1
 VQY  Var_03    C21   C16  C15  C06   113.42  30.0  2
 VQY  Var_04    C17   C16  C15  C06   -65.49  30.0  2
 VQY  Var_05    C43   C22  C15  C06     1.49  30.0  1
 VQY  Var_06    C43   C22  C15  C16   175.73  30.0  1
 VQY  Var_07    C22   C15  C16  C17   120.77  30.0  2
 VQY  Var_08    C22   C15  C16  C21   -60.33  30.0  2
 VQY  Var_09    C06   C07  C08  C13    93.01  30.0  2
 VQY  Var_10    C23   C22  C43  C01   166.44  30.0  1
 VQY  Var_11    C23   C22  C15  C06  -178.52  30.0  1
 VQY  Var_12    C09   C08  C07  C06   -88.51  30.0  2
 VQY  Var_13    C23   C22  C15  C16    -4.29  30.0  1
 VQY  Var_14    H051  C05  C04  C02    74.32  30.0  1
 VQY  Var_15    H052  C05  C04  C02  -165.81  30.0  1
 VQY  Var_16    H042  C04  C05  C06  -164.94  30.0  1
 VQY  Var_17    H041  C04  C05  C06    74.15  30.0  1
 VQY  Var_18    H432  C43  C22  C15   106.85  30.0  1
 VQY  Var_19    H431  C43  C22  C15  -135.05  30.0  1
 VQY  Var_20    C14   C07  C08  C13   -87.12  30.0  2
 VQY  Var_21    C14   C07  C08  C09    91.36  30.0  2
 VQY  Var_22    C24   C23  C22  C15  -106.65  30.0  2
 VQY  Var_23    C43   C22  C23  C24    73.33  30.0  3
 VQY  Var_24    H232  C23  C22  C15    16.10  30.0  2
 VQY  Var_25    H231  C23  C22  C15   132.63  30.0  2
 VQY  Var_26    H432  C43  C22  C23   -73.14  30.0  1
 VQY  Var_27    H431  C43  C22  C23    44.97  30.0  1
 VQY  Var_28    H232  C23  C22  C43  -163.91  30.0  2
 VQY  Var_29    H231  C23  C22  C43   -47.39  30.0  2
 VQY  Var_30    C25   C24  C23  C22    78.22  30.0  3
 VQY  Var_31    H142  C14  C07  C06   179.34   0.0  2
 VQY  Var_32    H141  C14  C07  C06     0.05   0.0  2
 VQY  Var_33    H142  C14  C07  C08    -0.53   0.0  2
 VQY  Var_34    H141  C14  C07  C08  -179.81   0.0  2
 VQY  Var_35    H241  C24  C23  C22  -160.56  30.0  3
 VQY  Var_36    H242  C24  C23  C22   -44.70  30.0  3
 VQY  Var_37    C26   C25  C24  C23  -173.11  30.0  3
 VQY  Var_38    C27   C26  C25  C24  -175.94  30.0  3
 VQY  Var_39    C28   C27  C26  C25  -178.73  30.0  3
 VQY  Var_40    C29   C28  C27  C26    72.55  30.0  3
 VQY  Var_41    C30   C29  C28  C27  -179.43  30.0  3
 VQY  Var_42    C31   C30  C29  C28  -173.15  30.0  3
 VQY  Var_43    O32   C31  C30  C29  -174.50  30.0  3
 VQY  Var_44    P33   O32  C31  C30   -81.83  30.0  3
 VQY  Var_45    O41   P33  O32  C31     5.16  30.0  3
 VQY  Var_46    O34   P33  O32  C31   133.99  30.0  3
 VQY  Var_47    O42   P33  O32  C31  -125.48  30.0  3
 VQY  Var_48    O41   P33  O34  C35    66.82  30.0  2
 VQY  Var_49    O32   P33  O34  C35   -60.43  30.0  2
 VQY  Var_50    O42   P33  O34  C35  -168.25  30.0  2
 VQY  Var_51    C39   N37  C36  C35    61.26  30.0  3
 VQY  Var_52    C38   N37  C36  C35   -61.55  30.0  3
 VQY  Var_53    C40   N37  C36  C35   179.58  30.0  3
 VQY  Var_54    P33   O34  C35  C36    97.83  30.0  1
 VQY  Var_55    O34   C35  C36  N37    72.67  30.0  1
 VQY  Var_56    H251  C25  C24  C23   -50.91  30.0  3
 VQY  Var_57    H252  C25  C24  C23    64.49  30.0  3
 VQY  Var_58    H261  C26  C25  C24   -54.29  30.0  3
 VQY  Var_59    H262  C26  C25  C24    61.32  30.0  3
 VQY  Var_60    H232  C23  C24  C25   -45.76  30.0  2
 VQY  Var_61    H231  C23  C24  C25  -161.66  30.0  2
 VQY  Var_62    H272  C27  C26  C25   -55.64  30.0  3
 VQY  Var_63    H271  C27  C26  C25    59.43  30.0  3
 VQY  Var_64    H241  C24  C25  C26    65.74  30.0  2
 VQY  Var_65    H242  C24  C25  C26   -50.11  30.0  2
 VQY  Var_66    H281  C28  C27  C26  -166.12  30.0  3
 VQY  Var_67    H282  C28  C27  C26   -50.56  30.0  3
 VQY  Var_68    H251  C25  C26  C27    61.62  30.0  1
 VQY  Var_69    H252  C25  C26  C27   -53.94  30.0  1
 VQY  Var_70    H292  C29  C28  C27   -57.30  30.0  3
 VQY  Var_71    H291  C29  C28  C27    59.04  30.0  3
 VQY  Var_72    H261  C26  C27  C28    59.27  30.0  2
 VQY  Var_73    H262  C26  C27  C28   -56.84  30.0  2
 VQY  Var_74    H302  C30  C29  C28   -51.64  30.0  3
 VQY  Var_75    H301  C30  C29  C28    65.33  30.0  3
 VQY  Var_76    H272  C27  C28  C29   -50.69  30.0  1
 VQY  Var_77    H271  C27  C28  C29  -165.91  30.0  1
 VQY  Var_78    H311  C31  C30  C29   -57.56  30.0  3
 VQY  Var_79    H312  C31  C30  C29    61.82  30.0  3
 VQY  Var_80    H281  C28  C29  C30    58.80  30.0  1
 VQY  Var_81    H282  C28  C29  C30   -56.42  30.0  1
 VQY  Var_82    H292  C29  C30  C31    63.99  30.0  2
 VQY  Var_83    H291  C29  C30  C31   -52.07  30.0  2
 VQY  Var_84    H393  C39  N37  C36   175.22  30.0  3
 VQY  Var_85    H392  C39  N37  C36   -65.46  30.0  3
 VQY  Var_86    H391  C39  N37  C36    55.53  30.0  3
 VQY  Var_87    H382  C38  N37  C36   -52.56  30.0  3
 VQY  Var_88    H383  C38  N37  C36    68.64  30.0  3
 VQY  Var_89    H381  C38  N37  C36  -171.91  30.0  3
 VQY  Var_90    H401  C40  N37  C36    60.81  30.0  3
 VQY  Var_91    H403  C40  N37  C36  -179.31  30.0  3
 VQY  Var_92    H402  C40  N37  C36   -59.40  30.0  3
 VQY  Var_93    H393  C39  N37  C38   -60.38  30.0  3
 VQY  Var_94    H392  C39  N37  C38    58.95  30.0  3
 VQY  Var_95    H391  C39  N37  C38   179.93  30.0  3
 VQY  Var_96    H361  C36  N37  C38   178.22  30.0  3
 VQY  Var_97    H362  C36  N37  C38    63.54  30.0  3
 VQY  Var_98    H401  C40  N37  C38   -60.42  30.0  3
 VQY  Var_99    H403  C40  N37  C38    59.46  30.0  3
 VQY  Var_100   H402  C40  N37  C38   179.37  30.0  3
 VQY  Var_101   H361  C36  N37  C39   -58.97  30.0  3
 VQY  Var_102   H362  C36  N37  C39  -173.65  30.0  3
 VQY  Var_103   H382  C38  N37  C39  -176.40  30.0  3
 VQY  Var_104   H383  C38  N37  C39   -55.20  30.0  3
 VQY  Var_105   H381  C38  N37  C39    64.26  30.0  3
 VQY  Var_106   H401  C40  N37  C39  -179.12  30.0  3
 VQY  Var_107   H403  C40  N37  C39   -59.23  30.0  3
 VQY  Var_108   H402  C40  N37  C39    60.68  30.0  3
 VQY  Var_109   H393  C39  N37  C40    57.75  30.0  3
 VQY  Var_110   H392  C39  N37  C40   177.07  30.0  3
 VQY  Var_111   H391  C39  N37  C40   -61.95  30.0  3
 VQY  Var_112   H361  C36  N37  C40    59.36  30.0  3
 VQY  Var_113   H362  C36  N37  C40   -55.33  30.0  3
 VQY  Var_114   H382  C38  N37  C40    65.48  30.0  3
 VQY  Var_115   H383  C38  N37  C40  -173.33  30.0  3
 VQY  Var_116   H381  C38  N37  C40   -53.87  30.0  3
 VQY  Var_117   H351  C35  C36  N37   -48.83  30.0  1
 VQY  Var_118   H352  C35  C36  N37  -164.22  30.0  1
 VQY  Var_119   H302  C30  C31  O32    64.05  30.0  1
 VQY  Var_120   H301  C30  C31  O32   -52.99  30.0  1
 VQY  Var_121   H361  C36  C35  O34  -168.02  30.0  3
 VQY  Var_122   H362  C36  C35  O34   -50.43  30.0  3
 VQY  Var_123   H311  C31  O32  P33   157.87  30.0  2
 VQY  Var_124   H312  C31  O32  P33    42.11  30.0  2
 VQY  Var_125   H351  C35  O34  P33  -137.71  30.0  3
 VQY  Var_126   H352  C35  O34  P33   -22.09  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
 VQY  chir_01  C01  C02  C06  C43  negativ
 VQY  chir_02  C02  O03  C01  C04  negativ
 VQY  chir_03  C06  C01  C15  C05  positiv
 VQY  chir_04  P33  O32  O34  O42  both

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
 VQY  plan-1  C11   0.020
 VQY  plan-1  C12   0.020
 VQY  plan-1  C13   0.020
 VQY  plan-1  C10   0.020
 VQY  plan-1  C08   0.020
 VQY  plan-1  C09   0.020
 VQY  plan-1  H111  0.020
 VQY  plan-1  H121  0.020
 VQY  plan-1  H131  0.020
 VQY  plan-1  H101  0.020
 VQY  plan-1  H091  0.020
 VQY  plan-1  C07   0.020
 VQY  plan-2  C15   0.020
 VQY  plan-2  C16   0.020
 VQY  plan-2  C17   0.020
 VQY  plan-2  C18   0.020
 VQY  plan-2  C19   0.020
 VQY  plan-2  C20   0.020
 VQY  plan-2  C21   0.020
 VQY  plan-2  H171  0.020
 VQY  plan-2  H181  0.020
 VQY  plan-2  H191  0.020
 VQY  plan-2  H201  0.020
 VQY  plan-2  H211  0.020
 VQY  plan-3  C06   0.020
 VQY  plan-3  C08   0.020
 VQY  plan-3  C14   0.020
 VQY  plan-3  H142  0.020
 VQY  plan-3  H141  0.020
 VQY  plan-3  C07   0.020

