# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 11:29:42 2021
#   Inital geometry file: a 178 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(CC(O)(O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
#
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
 P3V  P3V  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate'  ligand  76  39  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_P3V
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
 P3V  N1   N  NH2   0  -0.854   8.1575  -14.6397  -14.6169
 P3V  C2   C  CR6   0   0.353   8.8247  -15.7308  -15.0678
 P3V  C3   C  CR16  0  -0.319  10.2083  -15.8693  -14.8542
 P3V  C4   C  CR16  0  -0.238  10.8777  -16.9985  -15.2713
 P3V  C5   C  CR6   0  -0.215  10.1890  -18.0222  -15.9216
 P3V  C6   C  CR16  0  -0.233   8.8174  -17.9037  -16.1349
 P3V  C7   C  CR16  0  -0.322   8.1449  -16.7756  -15.7174
 P3V  S8   S  S     0   1.360  11.0567  -19.4422  -16.4790
 P3V  O9   O  OS    0  -0.649  12.1522  -19.6904  -15.5507
 P3V  O10  O  OS    0  -0.645  10.0832  -20.4937  -16.7259
 P3V  N11  N  N     0  -0.576  11.7496  -19.0725  -17.9484
 P3V  C12  C  CH2   0  -0.277  10.7865  -18.6693  -18.9883
 P3V  C13  C  CH1   0  -0.263  10.8387  -19.4858  -20.2770
 P3V  C14  C  CH3   0  -0.658  10.6131  -20.9718  -20.0293
 P3V  C15  C  CH3   0  -0.653   9.7983  -18.9308  -21.2449
 P3V  C16  C  CH2   0  -0.384  13.0485  -18.4015  -17.9530
 P3V  C17  C  CT    0   0.533  14.2235  -19.2837  -18.4394
 P3V  O18  O  OH1   0  -0.661  15.3020  -18.4583  -18.7684
 P3V  C19  C  CH1   0  -0.154  14.6579  -20.3748  -17.4239
 P3V  N20  N  NH1   0  -0.638  15.5368  -21.3259  -18.0568
 P3V  C21  C  C     0   0.754  15.1058  -22.4971  -18.5460
 P3V  O22  O  O     0  -0.518  13.9520  -22.8824  -18.5292
 P3V  O23  O  O2    0  -0.492  16.1257  -23.1994  -19.0586
 P3V  C24  C  CR15  0   0.009  15.8941  -24.5562  -19.4261
 P3V  C25  C  CH2   0  -0.202  16.8692  -24.9151  -20.5311
 P3V  O26  O  O     0  -0.501  18.0724  -25.2436  -19.8709
 P3V  C27  C  CR15  0   0.327  17.7420  -25.9647  -18.7049
 P3V  O28  O  O2    0  -0.496  18.5915  -25.6236  -17.6659
 P3V  C29  C  CH2   0  -0.182  17.9671  -24.6291  -16.8590
 P3V  C30  C  CH2   0  -0.467  16.4884  -24.9861  -16.8984
 P3V  C31  C  CR15  0  -0.420  16.3055  -25.5351  -18.3146
 P3V  C32  C  CH2   0  -0.572  15.3557  -19.8184  -16.1784
 P3V  C33  C  CR16  0  -0.324  17.1207  -21.2439  -15.0874
 P3V  C34  C  CR16  0  -0.235  17.5146  -22.2885  -14.2607
 P3V  C35  C  CR16  0  -0.268  16.5623  -23.0379  -13.5855
 P3V  C36  C  CR16  0  -0.239  15.2162  -22.7273  -13.7355
 P3V  C37  C  CR16  0  -0.305  14.8274  -21.6789  -14.5571
 P3V  C38  C  CR6   0   0.158  15.7755  -20.9251  -15.2476
 P3V  O39  O  OH1   0  -0.651  13.9096  -19.8785  -19.6576
 P3V  H1   H  HNH2  0   0.395   8.6839  -13.8182  -14.3736
 P3V  H2   H  HNH2  0   0.395   7.2350  -14.4568  -14.9737
 P3V  H3   H  HCR6  0   0.272  10.7526  -15.0833  -14.3455
 P3V  H4   H  HCR6  0   0.278  11.9384  -17.0791  -15.0730
 P3V  H5   H  HCR6  0   0.279   8.2637  -18.6953  -16.6215
 P3V  H6   H  HCR6  0   0.271   7.0781  -16.6978  -15.8865
 P3V  H7   H  HCH2  0   0.255  10.9466  -17.6114  -19.2159
 P3V  H8   H  HCH2  0   0.250   9.7710  -18.7376  -18.5925
 P3V  H9   H  HCH1  0   0.234  11.8207  -19.3428  -20.7316
 P3V  H10  H  HCH3  0   0.215  11.2997  -21.3858  -19.2887
 P3V  H11  H  HCH3  0   0.225   9.6032  -21.1566  -19.6577
 P3V  H12  H  HCH3  0   0.232  10.7388  -21.5405  -20.9512
 P3V  H13  H  HCH3  0   0.229   9.9715  -17.8743  -21.4580
 P3V  H14  H  HCH3  0   0.234   9.8264  -19.4671  -22.1941
 P3V  H15  H  HCH3  0   0.218   8.7880  -19.0290  -20.8405
 P3V  H16  H  HCH2  0   0.268  13.2841  -17.9727  -16.9761
 P3V  H17  H  HCH2  0   0.279  12.9874  -17.5568  -18.6434
 P3V  H18  H  HOH1  0   0.463  15.4517  -17.8128  -18.0691
 P3V  H19  H  HCH1  0   0.263  13.7674  -20.9173  -17.1016
 P3V  H20  H  HNH1  0   0.398  16.5132  -21.0923  -18.1501
 P3V  H21  H  HCR5  0   0.270  14.8594  -24.6918  -19.7370
 P3V  H22  H  HCH2  0   0.255  17.0503  -24.1019  -21.2352
 P3V  H23  H  HCH2  0   0.225  16.4729  -25.7703  -21.0931
 P3V  H24  H  HCR5  0   0.223  17.8491  -27.0395  -18.8916
 P3V  H25  H  HCH2  0   0.233  18.3976  -24.6842  -15.8596
 P3V  H26  H  HCH2  0   0.215  18.1524  -23.6244  -17.2525
 P3V  H27  H  HCH2  0   0.258  15.8472  -24.1469  -16.6343
 P3V  H28  H  HCH2  0   0.257  16.2799  -25.7775  -16.1765
 P3V  H29  H  HCR5  0   0.289  15.6228  -26.3847  -18.3298
 P3V  H30  H  HCH2  0   0.252  16.2407  -19.2483  -16.4733
 P3V  H31  H  HCH2  0   0.273  14.6867  -19.1291  -15.6626
 P3V  H33  H  HCR6  0   0.253  18.5664  -22.5190  -14.1486
 P3V  H34  H  HCR6  0   0.251  16.8650  -23.8574  -12.9464
 P3V  H35  H  HCR6  0   0.252  14.4663  -23.3024  -13.2073
 P3V  H36  H  HCR6  0   0.254  13.7755  -21.4420  -14.6611
 P3V  H37  H  HOH1  0   0.461  13.2638  -20.5792  -19.5108
 P3V  H32  H  HCR6  0   0.245  17.8726  -20.6696  -15.6167

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
 P3V  C15  C13  single    1.526  0.020  1.526
 P3V  C25  O26  single    1.411  0.020  1.411
 P3V  C25  C24  single    1.517  0.020  1.517
 P3V  C13  C14  single    1.523  0.020  1.523
 P3V  C13  C12  single    1.526  0.020  1.526
 P3V  O26  C27  single    1.410  0.020  1.410
 P3V  O39  C17  single    1.392  0.020  1.392
 P3V  C24  O23  single    1.425  0.020  1.425
 P3V  C24  C31  single    1.537  0.020  1.537
 P3V  C27  O28  single    1.385  0.020  1.385
 P3V  C27  C31  single    1.549  0.020  1.549
 P3V  C12  N11  single    1.474  0.020  1.474
 P3V  O23  C21  single    1.340  0.020  1.340
 P3V  O18  C17  single    1.397  0.020  1.397
 P3V  O28  C29  single    1.425  0.020  1.425
 P3V  C21  O22  double    1.217  0.020  1.217
 P3V  C21  N20  single    1.340  0.020  1.340
 P3V  C17  C16  single    1.548  0.020  1.548
 P3V  C17  C19  single    1.553  0.020  1.553
 P3V  C31  C30  single    1.530  0.020  1.530
 P3V  N11  C16  single    1.462  0.020  1.462
 P3V  N11  S8   single    1.666  0.020  1.666
 P3V  N20  C19  single    1.441  0.020  1.441
 P3V  C29  C30  single    1.522  0.020  1.522
 P3V  C19  C32  single    1.532  0.020  1.532
 P3V  O10  S8   double    1.454  0.020  1.454
 P3V  S8   C5   single    1.755  0.020  1.755
 P3V  S8   O9   double    1.457  0.020  1.457
 P3V  C6   C5   aromatic  1.393  0.020  1.393
 P3V  C6   C7   aromatic  1.378  0.020  1.378
 P3V  C32  C38  single    1.506  0.020  1.506
 P3V  C5   C4   aromatic  1.395  0.020  1.395
 P3V  C7   C2   aromatic  1.406  0.020  1.406
 P3V  C4   C3   aromatic  1.377  0.020  1.377
 P3V  C2   C3   aromatic  1.407  0.020  1.407
 P3V  C2   N1   single    1.356  0.020  1.356
 P3V  C38  C33  aromatic  1.392  0.020  1.392
 P3V  C38  C37  aromatic  1.394  0.020  1.394
 P3V  C33  C34  aromatic  1.389  0.020  1.389
 P3V  C37  C36  aromatic  1.388  0.020  1.388
 P3V  C34  C35  aromatic  1.387  0.020  1.387
 P3V  C36  C35  aromatic  1.390  0.020  1.390
 P3V  N1   H1   single    0.890  0.020  1.040
 P3V  N1   H2   single    0.890  0.020  1.040
 P3V  C3   H3   single    0.930  0.020  1.080
 P3V  C4   H4   single    0.930  0.020  1.080
 P3V  C6   H5   single    0.930  0.020  1.080
 P3V  C7   H6   single    0.930  0.020  1.080
 P3V  C12  H7   single    0.970  0.020  1.090
 P3V  C12  H8   single    0.970  0.020  1.090
 P3V  C13  H9   single    0.970  0.020  1.090
 P3V  C14  H10  single    0.970  0.020  1.090
 P3V  C14  H11  single    0.970  0.020  1.090
 P3V  C14  H12  single    0.970  0.020  1.090
 P3V  C15  H13  single    0.970  0.020  1.090
 P3V  C15  H14  single    0.970  0.020  1.090
 P3V  C15  H15  single    0.970  0.020  1.090
 P3V  C16  H16  single    0.970  0.020  1.090
 P3V  C16  H17  single    0.970  0.020  1.090
 P3V  O18  H18  single    0.850  0.020  0.980
 P3V  C19  H19  single    0.970  0.020  1.090
 P3V  N20  H20  single    0.860  0.020  1.020
 P3V  C24  H21  single    0.970  0.020  1.090
 P3V  C25  H22  single    0.970  0.020  1.090
 P3V  C25  H23  single    0.970  0.020  1.090
 P3V  C27  H24  single    0.970  0.020  1.090
 P3V  C29  H25  single    0.970  0.020  1.090
 P3V  C29  H26  single    0.970  0.020  1.090
 P3V  C30  H27  single    0.970  0.020  1.090
 P3V  C30  H28  single    0.970  0.020  1.090
 P3V  C31  H29  single    0.970  0.020  1.090
 P3V  C32  H30  single    0.970  0.020  1.090
 P3V  C32  H31  single    0.970  0.020  1.090
 P3V  C33  H32  single    0.930  0.020  1.080
 P3V  C34  H33  single    0.930  0.020  1.080
 P3V  C35  H34  single    0.930  0.020  1.080
 P3V  C36  H35  single    0.930  0.020  1.080
 P3V  C37  H36  single    0.930  0.020  1.080
 P3V  O39  H37  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
 P3V  H2   N1   H1   114.67  3.000
 P3V  H2   N1   C2   118.66  3.000
 P3V  H1   N1   C2   118.70  3.000
 P3V  C7   C2   C3   118.21  3.000
 P3V  C3   C2   N1   120.84  3.000
 P3V  C7   C2   N1   120.92  3.000
 P3V  H3   C3   C4   119.54  3.000
 P3V  H3   C3   C2   119.61  3.000
 P3V  C4   C3   C2   120.84  3.000
 P3V  H4   C4   C5   120.98  3.000
 P3V  H4   C4   C3   118.81  3.000
 P3V  C5   C4   C3   120.20  3.000
 P3V  S8   C5   C6   120.46  3.000
 P3V  C6   C5   C4   119.68  3.000
 P3V  S8   C5   C4   119.86  3.000
 P3V  H5   C6   C7   119.05  3.000
 P3V  H5   C6   C5   120.71  3.000
 P3V  C7   C6   C5   120.24  3.000
 P3V  H6   C7   C6   119.48  3.000
 P3V  H6   C7   C2   119.68  3.000
 P3V  C6   C7   C2   120.83  3.000
 P3V  N11  S8   O10  106.81  3.000
 P3V  O10  S8   O9   119.23  3.000
 P3V  N11  S8   O9   106.68  3.000
 P3V  O9   S8   C5   107.89  3.000
 P3V  O10  S8   C5   107.94  3.000
 P3V  N11  S8   C5   107.83  3.000
 P3V  C16  N11  C12  116.93  3.000
 P3V  C16  N11  S8   118.30  3.000
 P3V  C12  N11  S8   114.28  3.000
 P3V  H8   C12  H7   105.78  3.000
 P3V  H8   C12  C13  107.72  3.000
 P3V  H7   C12  C13  109.68  3.000
 P3V  H8   C12  N11  109.56  3.000
 P3V  H7   C12  N11  108.40  3.000
 P3V  C13  C12  N11  115.28  3.000
 P3V  H9   C13  C15  107.56  3.000
 P3V  H9   C13  C14  109.20  3.000
 P3V  C15  C13  C14  110.92  3.000
 P3V  H9   C13  C12  108.19  3.000
 P3V  C14  C13  C12  112.30  3.000
 P3V  C15  C13  C12  108.52  3.000
 P3V  H12  C14  H11  107.83  3.000
 P3V  H12  C14  H10  107.66  3.000
 P3V  H11  C14  H10  106.66  3.000
 P3V  H12  C14  C13  110.74  3.000
 P3V  H11  C14  C13  110.95  3.000
 P3V  H10  C14  C13  112.78  3.000
 P3V  H15  C15  H14  107.56  3.000
 P3V  H15  C15  H13  107.82  3.000
 P3V  H14  C15  H13  107.57  3.000
 P3V  H15  C15  C13  111.29  3.000
 P3V  H14  C15  C13  110.84  3.000
 P3V  H13  C15  C13  111.58  3.000
 P3V  H17  C16  H16  105.88  3.000
 P3V  H17  C16  C17  106.53  3.000
 P3V  H16  C16  C17  109.94  3.000
 P3V  H17  C16  N11  107.88  3.000
 P3V  H16  C16  N11  111.65  3.000
 P3V  C17  C16  N11  114.45  3.000
 P3V  O39  C17  C19  109.59  3.000
 P3V  C19  C17  O18  110.68  3.000
 P3V  O39  C17  O18  102.74  3.000
 P3V  C19  C17  C16  114.04  3.000
 P3V  O18  C17  C16  108.86  3.000
 P3V  O39  C17  C16  110.33  3.000
 P3V  H18  O18  C17  110.17  3.000
 P3V  H19  C19  C32  108.19  3.000
 P3V  H19  C19  N20  107.41  3.000
 P3V  C32  C19  N20  108.60  3.000
 P3V  H19  C19  C17  108.31  3.000
 P3V  C32  C19  C17  113.82  3.000
 P3V  N20  C19  C17  110.31  3.000
 P3V  H20  N20  C21  118.68  3.000
 P3V  H20  N20  C19  118.57  3.000
 P3V  C21  N20  C19  122.74  3.000
 P3V  O23  C21  O22  124.13  3.000
 P3V  O22  C21  N20  125.21  3.000
 P3V  O23  C21  N20  110.66  3.000
 P3V  C24  O23  C21  118.29  3.000
 P3V  H21  C24  C31  112.42  3.000
 P3V  H21  C24  C25  111.93  3.000
 P3V  C31  C24  C25  101.77  3.000
 P3V  H21  C24  O23  110.29  3.000
 P3V  C31  C24  O23  112.12  3.000
 P3V  C25  C24  O23  107.98  3.000
 P3V  H23  C25  H22  108.08  3.000
 P3V  H23  C25  O26  111.48  3.000
 P3V  H22  C25  O26  109.51  3.000
 P3V  H23  C25  C24  108.98  3.000
 P3V  H22  C25  C24  113.61  3.000
 P3V  O26  C25  C24  105.21  3.000
 P3V  C27  O26  C25  107.83  3.000
 P3V  H24  C27  C31  113.91  3.000
 P3V  H24  C27  O28  108.02  3.000
 P3V  C31  C27  O28  108.15  3.000
 P3V  H24  C27  O26  109.74  3.000
 P3V  C31  C27  O26  106.48  3.000
 P3V  O28  C27  O26  110.53  3.000
 P3V  C29  O28  C27  109.15  3.000
 P3V  H26  C29  H25  108.01  3.000
 P3V  H26  C29  C30  111.75  3.000
 P3V  H25  C29  C30  113.32  3.000
 P3V  H26  C29  O28  111.27  3.000
 P3V  H25  C29  O28  108.12  3.000
 P3V  C30  C29  O28  104.33  3.000
 P3V  H28  C30  H27  106.62  3.000
 P3V  H28  C30  C31  109.22  3.000
 P3V  H27  C30  C31  115.52  3.000
 P3V  H28  C30  C29  109.80  3.000
 P3V  H27  C30  C29  112.66  3.000
 P3V  C31  C30  C29  102.96  3.000
 P3V  H29  C31  C30  111.56  3.000
 P3V  H29  C31  C27  111.17  3.000
 P3V  C30  C31  C27  102.82  3.000
 P3V  H29  C31  C24  108.58  3.000
 P3V  C30  C31  C24  118.21  3.000
 P3V  C27  C31  C24  104.04  3.000
 P3V  H31  C32  H30  107.14  3.000
 P3V  H31  C32  C38  110.08  3.000
 P3V  H30  C32  C38  108.92  3.000
 P3V  H31  C32  C19  109.56  3.000
 P3V  H30  C32  C19  109.80  3.000
 P3V  C38  C32  C19  111.25  3.000
 P3V  H32  C33  C38  119.53  3.000
 P3V  H32  C33  C34  119.48  3.000
 P3V  C38  C33  C34  120.99  3.000
 P3V  H33  C34  C35  120.10  3.000
 P3V  H33  C34  C33  119.82  3.000
 P3V  C35  C34  C33  120.08  3.000
 P3V  H34  C35  C36  120.26  3.000
 P3V  H34  C35  C34  120.29  3.000
 P3V  C36  C35  C34  119.45  3.000
 P3V  H35  C36  C37  119.74  3.000
 P3V  H35  C36  C35  119.97  3.000
 P3V  C37  C36  C35  120.28  3.000
 P3V  H36  C37  C38  119.64  3.000
 P3V  H36  C37  C36  119.61  3.000
 P3V  C38  C37  C36  120.75  3.000
 P3V  C37  C38  C33  118.45  3.000
 P3V  C37  C38  C32  120.93  3.000
 P3V  C33  C38  C32  120.60  3.000
 P3V  H37  O39  C17  109.17  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
 P3V  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 P3V  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 P3V  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 P3V  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 P3V  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 P3V  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 P3V  CONST_07  C36  C37  C38  C33     0.00   0.0  0
 P3V  CONST_08  C36  C35  C34  C33     0.00   0.0  0
 P3V  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 P3V  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 P3V  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 P3V  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 P3V  CONST_13  C6   C7   C2   N1    180.00   0.0  0
 P3V  CONST_14  C4   C3   C2   N1    180.00   0.0  0
 P3V  CONST_15  S8   C5   C4   C3    180.00   0.0  0
 P3V  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 P3V  CONST_17  C34  C33  C38  C32   180.00   0.0  0
 P3V  CONST_18  C36  C37  C38  C32   180.00   0.0  0
 P3V  CONST_19  H5   C6   C7   C2    180.00   0.0  0
 P3V  CONST_20  H4   C4   C3   C2    180.00   0.0  0
 P3V  CONST_21  H6   C7   C2   C3    180.00   0.0  0
 P3V  CONST_22  H3   C3   C4   C5    180.00   0.0  0
 P3V  CONST_23  H36  C37  C38  C33   180.00   0.0  0
 P3V  CONST_24  H34  C35  C34  C33   180.00   0.0  0
 P3V  CONST_25  H35  C36  C35  C34   180.00   0.0  0
 P3V  CONST_26  H32  C33  C34  C35   180.00   0.0  0
 P3V  CONST_27  H33  C34  C35  C36   180.00   0.0  0
 P3V  CONST_29  H2   N1   C2   C3    180.00   0.0  0
 P3V  Var_01    C30  C29  O28  C27    34.48  30.0  1
 P3V  Var_02    C31  C30  C29  O28   -34.53  30.0  1
 P3V  Var_03    H22  C25  O26  C27   161.63  30.0  1
 P3V  Var_04    N11  S8   C5   C4    -82.38  30.0  3
 P3V  Var_05    C33  C38  C32  C19   109.37  30.0  2
 P3V  Var_06    C12  N11  S8   C5    -59.05  30.0  2
 P3V  Var_07    C13  C12  N11  S8   -124.30  30.0  1
 P3V  Var_08    C17  C16  N11  S8    109.70  30.0  3
 P3V  Var_09    C15  C13  C12  N11  -179.30  30.0  3
 P3V  Var_10    O39  C17  C16  N11    50.95  30.0  2
 P3V  Var_11    O23  C21  N20  C19  -178.95  30.0  2
 P3V  Var_12    H13  C15  C13  C12    58.23  30.0  3
 P3V  Var_13    H10  C14  C13  C12   -54.50  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
 P3V  chir_01  C19  C17  N20  C32  negativ
 P3V  chir_02  C24  O23  C31  C25  positiv
 P3V  chir_03  C27  O26  O28  C31  negativ
 P3V  chir_04  C31  C30  C27  C24  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
 P3V  plan-1  N1   0.020
 P3V  plan-1  C2   0.020
 P3V  plan-1  C3   0.020
 P3V  plan-1  C4   0.020
 P3V  plan-1  C5   0.020
 P3V  plan-1  C6   0.020
 P3V  plan-1  C7   0.020
 P3V  plan-1  S8   0.020
 P3V  plan-1  H3   0.020
 P3V  plan-1  H4   0.020
 P3V  plan-1  H5   0.020
 P3V  plan-1  H6   0.020
 P3V  plan-2  C32  0.020
 P3V  plan-2  C33  0.020
 P3V  plan-2  C34  0.020
 P3V  plan-2  C35  0.020
 P3V  plan-2  C36  0.020
 P3V  plan-2  C37  0.020
 P3V  plan-2  C38  0.020
 P3V  plan-2  H33  0.020
 P3V  plan-2  H34  0.020
 P3V  plan-2  H35  0.020
 P3V  plan-2  H36  0.020
 P3V  plan-2  H32  0.020
 P3V  plan-3  N1   0.020
 P3V  plan-3  C2   0.020
 P3V  plan-3  H1   0.020
 P3V  plan-3  H2   0.020
 P3V  plan-4  N20  0.020
 P3V  plan-4  C21  0.020
 P3V  plan-4  O22  0.020
 P3V  plan-4  O23  0.020

