# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 21:19:16 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[5-[[(2S)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(\C=C/4NC(=O)C(=C/4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
#
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
 PVG  PVG  '3-[5-[[(2S)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  83  43  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PVG
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
 PVG  C32  C  CH3   0  -0.667   -8.4770  -16.8612  -30.3158
 PVG  C31  C  CH2   0  -0.531   -8.3334  -15.4036  -30.7512
 PVG  C3   C  CR5   0   0.144   -6.9382  -14.8901  -30.6464
 PVG  C2   C  CR5   0  -0.132   -6.1736  -14.3446  -31.6008
 PVG  C21  C  CH3   0  -0.732   -6.4620  -14.0930  -33.0374
 PVG  C1   C  CR5   0   0.519   -4.8647  -13.9754  -31.0089
 PVG  O1   O  O     0  -0.488   -3.9124  -13.4723  -31.5852
 PVG  N1   N  NR15  0  -0.662   -4.9312  -14.3101  -29.7014
 PVG  C4   C  CR15  0  -0.093   -6.1851  -14.9132  -29.3424
 PVG  C5   C  CH2   0  -0.556   -6.9134  -14.1391  -28.2302
 PVG  C6   C  CR5   0   0.360   -6.1062  -14.0529  -26.9841
 PVG  N2   N  NR15  0  -0.706   -6.0919  -15.0531  -26.0841
 PVG  C7   C  CR5   0  -0.085   -5.2293  -13.0594  -26.5479
 PVG  C41  C  CH3   0  -0.754   -4.9429  -11.7579  -27.2220
 PVG  C8   C  CR5   0   0.055   -4.6779  -13.5061  -25.3355
 PVG  C51  C  CH2   0  -0.565   -3.7559  -12.7534  -24.4380
 PVG  C52  C  CH2   0  -0.565   -4.5513  -11.9879  -23.3686
 PVG  C53  C  C     0   0.561   -3.6433  -11.3116  -22.3808
 PVG  O55  O  OH1   0  -0.611   -3.9376  -11.6292  -21.1156
 PVG  O54  O  O     0  -0.431   -2.7403  -10.5730  -22.6740
 PVG  C9   C  CR5   0   0.341   -5.2338  -14.7597  -25.0589
 PVG  C10  C  C1    0  -0.469   -5.0317  -15.5886  -23.9347
 PVG  C11  C  CR5   0   0.276   -5.6846  -16.7554  -23.6583
 PVG  N3   N  N     0  -0.522   -6.6501  -17.2753  -24.5069
 PVG  C12  C  CR5   0   0.106   -5.5372  -17.6026  -22.4938
 PVG  C61  C  CH2   0  -0.582   -4.6288  -17.3919  -21.3281
 PVG  C62  C  CH2   0  -0.529   -5.2778  -16.5805  -20.1893
 PVG  C63  C  C     0   0.517   -5.3770  -15.1103  -20.4889
 PVG  O65  O  O     0  -0.436   -6.4002  -14.5007  -20.6782
 PVG  O64  O  OH1   0  -0.613   -4.1756  -14.5368  -20.5267
 PVG  C13  C  CR5   0  -0.051   -6.4339  -18.6181  -22.6602
 PVG  C71  C  CH3   0  -0.750   -6.6950  -19.7968  -21.7880
 PVG  C14  C  CR5   0   0.218   -7.1008  -18.3494  -23.9194
 PVG  C15  C  C1    0  -0.441   -8.1235  -19.2040  -24.5298
 PVG  C16  C  CR5   0   0.494   -9.3756  -19.3583  -24.0813
 PVG  C17  C  CR5   0  -0.038  -10.1050  -18.6513  -23.0135
 PVG  C81  C  CH3   0  -0.767   -9.5576  -17.5397  -22.1878
 PVG  C18  C  CR5   0  -0.046  -11.3575  -19.1442  -22.9700
 PVG  C91  C  CH2   0  -0.511  -12.4905  -18.7951  -22.0715
 PVG  C92  C  CH3   0  -0.658  -12.6057  -19.7682  -20.8969
 PVG  C19  C  CR5   0   0.506  -11.4887  -20.1985  -24.0031
 PVG  O19  O  O     0  -0.456  -12.4660  -20.8796  -24.2546
 PVG  N4   N  NR15  0  -0.762  -10.2838  -20.2498  -24.6375
 PVG  H1   H  HCH3  0   0.242   -9.5047  -17.1966  -30.4528
 PVG  H2   H  HCH3  0   0.234   -7.8296  -17.5138  -30.9018
 PVG  H3   H  HCH3  0   0.225   -8.2270  -16.9996  -29.2633
 PVG  H4   H  HCH2  0   0.253   -8.6842  -15.2921  -31.7781
 PVG  H5   H  HCH2  0   0.254   -8.9949  -14.7809  -30.1401
 PVG  H8   H  HCH3  0   0.245   -7.4143  -14.5234  -33.3407
 PVG  H9   H  HCH3  0   0.248   -6.4955  -13.0229  -33.2507
 PVG  H10  H  HCH3  0   0.247   -5.6838  -14.5193  -33.6723
 PVG  H11  H  HNR5  0   0.400   -4.1505  -14.2386  -29.0690
 PVG  H12  H  HCR5  0   0.282   -6.0275  -15.9468  -29.0106
 PVG  H13  H  HCH2  0   0.278   -7.1516  -13.1389  -28.5952
 PVG  H14  H  HCH2  0   0.278   -7.8643  -14.6354  -28.0184
 PVG  H15  H  HNR5  0   0.412   -6.6435  -15.9056  -26.0840
 PVG  H16  H  HCH3  0   0.244   -5.4275  -10.9224  -26.7124
 PVG  H17  H  HCH3  0   0.244   -3.8727  -11.5463  -27.2372
 PVG  H18  H  HCH3  0   0.245   -5.2847  -11.7514  -28.2557
 PVG  H19  H  HCH2  0   0.266   -3.0550  -13.4376  -23.9531
 PVG  H20  H  HCH2  0   0.270   -3.1506  -12.0541  -25.0170
 PVG  H21  H  HCH2  0   0.297   -5.1582  -11.2162  -23.8498
 PVG  H22  H  HCH2  0   0.263   -5.2466  -12.6573  -22.8614
 PVG  H23  H  HOH1  0   0.490   -3.3295  -11.1852  -20.5031
 PVG  H24  H  H     0   0.254   -4.2868  -15.2405  -23.2284
 PVG  H27  H  HCH2  0   0.272   -4.3523  -18.3629  -20.9142
 PVG  H28  H  HCH2  0   0.264   -3.6908  -16.9241  -21.6320
 PVG  H29  H  HCH2  0   0.267   -6.2752  -16.9662  -19.9816
 PVG  H30  H  HCH2  0   0.278   -4.6754  -16.7055  -19.2865
 PVG  H31  H  HOH1  0   0.476   -4.2524  -13.5786  -20.6799
 PVG  H32  H  HCH3  0   0.246   -5.9643  -19.8720  -20.9832
 PVG  H33  H  HCH3  0   0.240   -7.6835  -19.7561  -21.3251
 PVG  H34  H  HCH3  0   0.245   -6.6600  -20.7267  -22.3585
 PVG  H35  H  H     0   0.283   -7.8212  -19.7682  -25.4079
 PVG  H37  H  HCH3  0   0.262  -10.3664  -16.9776  -21.7237
 PVG  H38  H  HCH3  0   0.256   -8.9233  -17.9066  -21.3802
 PVG  H39  H  HCH3  0   0.260   -8.9610  -16.8463  -22.7786
 PVG  H40  H  HCH2  0   0.244  -12.3694  -17.7791  -21.6916
 PVG  H41  H  HCH2  0   0.247  -13.4216  -18.8033  -22.6427
 PVG  H42  H  HCH3  0   0.235  -13.4570  -19.5128  -20.2657
 PVG  H43  H  HCH3  0   0.229  -12.7434  -20.7915  -21.2462
 PVG  H44  H  HCH3  0   0.228  -11.7078  -19.7403  -20.2792
 PVG  H6   H  HNR5  0   0.408  -10.0595  -20.9043  -25.3703

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
 PVG  C21  C2   single    1.487  0.020  1.487
 PVG  O1   C1   double    1.222  0.020  1.222
 PVG  C2   C1   single    1.483  0.020  1.483
 PVG  C2   C3   double    1.339  0.020  1.339
 PVG  C1   N1   single    1.351  0.020  1.351
 PVG  C32  C31  single    1.528  0.020  1.528
 PVG  C3   C31  single    1.490  0.020  1.490
 PVG  C3   C4   single    1.506  0.020  1.506
 PVG  N1   C4   single    1.437  0.020  1.437
 PVG  C4   C5   single    1.538  0.020  1.538
 PVG  C5   C6   single    1.487  0.020  1.487
 PVG  C41  C7   single    1.493  0.020  1.493
 PVG  C6   C7   aromatic  1.395  0.020  1.395
 PVG  C6   N2   aromatic  1.346  0.020  1.346
 PVG  C7   C8   aromatic  1.405  0.020  1.405
 PVG  N2   C9   aromatic  1.369  0.020  1.369
 PVG  C8   C9   aromatic  1.399  0.020  1.399
 PVG  C8   C51  single    1.491  0.020  1.491
 PVG  C9   C10  single    1.411  0.020  1.411
 PVG  N4   C16  single    1.389  0.020  1.389
 PVG  N4   C19  single    1.363  0.020  1.363
 PVG  C15  C16  double    1.339  0.020  1.339
 PVG  C15  C14  single    1.466  0.020  1.466
 PVG  C51  C52  single    1.537  0.020  1.537
 PVG  N3   C14  double    1.305  0.020  1.305
 PVG  N3   C11  single    1.387  0.020  1.387
 PVG  O19  C19  double    1.217  0.020  1.217
 PVG  C16  C17  single    1.474  0.020  1.474
 PVG  C19  C18  single    1.482  0.020  1.482
 PVG  C14  C13  single    1.450  0.020  1.450
 PVG  C10  C11  double    1.365  0.020  1.365
 PVG  C52  C53  single    1.503  0.020  1.503
 PVG  C11  C12  single    1.448  0.020  1.448
 PVG  O54  C53  double    1.203  0.020  1.203
 PVG  C17  C18  double    1.347  0.020  1.347
 PVG  C17  C81  single    1.489  0.020  1.489
 PVG  C18  C91  single    1.488  0.020  1.488
 PVG  C53  O55  single    1.337  0.020  1.337
 PVG  C13  C12  double    1.365  0.020  1.365
 PVG  C13  C71  single    1.489  0.020  1.489
 PVG  C91  C92  single    1.530  0.020  1.530
 PVG  C12  C61  single    1.493  0.020  1.493
 PVG  C61  C62  single    1.542  0.020  1.542
 PVG  O65  C63  double    1.206  0.020  1.206
 PVG  O64  C63  single    1.332  0.020  1.332
 PVG  C63  C62  single    1.504  0.020  1.504
 PVG  C32  H1   single    0.970  0.020  1.090
 PVG  C32  H2   single    0.970  0.020  1.090
 PVG  C32  H3   single    0.970  0.020  1.090
 PVG  C31  H4   single    0.970  0.020  1.090
 PVG  C31  H5   single    0.970  0.020  1.090
 PVG  C21  H8   single    0.970  0.020  1.090
 PVG  C21  H9   single    0.970  0.020  1.090
 PVG  C21  H10  single    0.970  0.020  1.090
 PVG  N1   H11  single    0.860  0.020  1.020
 PVG  C4   H12  single    0.970  0.020  1.090
 PVG  C5   H13  single    0.970  0.020  1.090
 PVG  C5   H14  single    0.970  0.020  1.090
 PVG  N2   H15  single    0.860  0.020  1.020
 PVG  C41  H16  single    0.970  0.020  1.090
 PVG  C41  H17  single    0.970  0.020  1.090
 PVG  C41  H18  single    0.970  0.020  1.090
 PVG  C51  H19  single    0.970  0.020  1.090
 PVG  C51  H20  single    0.970  0.020  1.090
 PVG  C52  H21  single    0.970  0.020  1.090
 PVG  C52  H22  single    0.970  0.020  1.090
 PVG  O55  H23  single    0.850  0.020  0.980
 PVG  C10  H24  single    0.930  0.020  1.080
 PVG  C61  H27  single    0.970  0.020  1.090
 PVG  C61  H28  single    0.970  0.020  1.090
 PVG  C62  H29  single    0.970  0.020  1.090
 PVG  C62  H30  single    0.970  0.020  1.090
 PVG  O64  H31  single    0.850  0.020  0.980
 PVG  C71  H32  single    0.970  0.020  1.090
 PVG  C71  H33  single    0.970  0.020  1.090
 PVG  C71  H34  single    0.970  0.020  1.090
 PVG  C15  H35  single    0.930  0.020  1.080
 PVG  C81  H37  single    0.970  0.020  1.090
 PVG  C81  H38  single    0.970  0.020  1.090
 PVG  C81  H39  single    0.970  0.020  1.090
 PVG  C91  H40  single    0.970  0.020  1.090
 PVG  C91  H41  single    0.970  0.020  1.090
 PVG  C92  H42  single    0.970  0.020  1.090
 PVG  C92  H43  single    0.970  0.020  1.090
 PVG  C92  H44  single    0.970  0.020  1.090
 PVG  N4   H6   single    0.860  0.020  1.020

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
 PVG  H3   C32  H2   107.86  3.000
 PVG  H3   C32  H1   107.36  3.000
 PVG  H2   C32  H1   107.96  3.000
 PVG  H3   C32  C31  111.99  3.000
 PVG  H2   C32  C31  111.23  3.000
 PVG  H1   C32  C31  110.27  3.000
 PVG  H5   C31  H4   105.85  3.000
 PVG  H5   C31  C3   109.29  3.000
 PVG  H4   C31  C3   109.39  3.000
 PVG  H5   C31  C32  109.07  3.000
 PVG  H4   C31  C32  109.61  3.000
 PVG  C3   C31  C32  113.36  3.000
 PVG  C4   C3   C2   109.74  3.000
 PVG  C4   C3   C31  121.58  3.000
 PVG  C2   C3   C31  128.67  3.000
 PVG  C1   C2   C21  120.97  3.000
 PVG  C1   C2   C3   108.72  3.000
 PVG  C21  C2   C3   130.31  3.000
 PVG  H10  C21  H9   106.93  3.000
 PVG  H10  C21  H8   107.90  3.000
 PVG  H9   C21  H8   107.84  3.000
 PVG  H10  C21  C2   110.97  3.000
 PVG  H9   C21  C2   111.14  3.000
 PVG  H8   C21  C2   111.85  3.000
 PVG  N1   C1   O1   126.65  3.000
 PVG  N1   C1   C2   106.32  3.000
 PVG  O1   C1   C2   127.03  3.000
 PVG  H11  N1   C4   123.31  3.000
 PVG  H11  N1   C1   123.49  3.000
 PVG  C4   N1   C1   112.87  3.000
 PVG  H12  C4   C5   108.88  3.000
 PVG  H12  C4   N1   110.22  3.000
 PVG  C5   C4   N1   112.49  3.000
 PVG  H12  C4   C3   110.38  3.000
 PVG  C5   C4   C3   112.43  3.000
 PVG  N1   C4   C3   102.33  3.000
 PVG  H14  C5   H13  106.92  3.000
 PVG  H14  C5   C6   109.64  3.000
 PVG  H13  C5   C6   110.22  3.000
 PVG  H14  C5   C4   108.87  3.000
 PVG  H13  C5   C4   108.83  3.000
 PVG  C6   C5   C4   112.21  3.000
 PVG  C7   C6   N2   108.27  3.000
 PVG  N2   C6   C5   121.54  3.000
 PVG  C7   C6   C5   130.12  3.000
 PVG  H15  N2   C9   121.36  3.000
 PVG  H15  N2   C6   128.20  3.000
 PVG  C9   N2   C6   110.39  3.000
 PVG  C8   C7   C41  126.26  3.000
 PVG  C8   C7   C6   106.87  3.000
 PVG  C41  C7   C6   126.87  3.000
 PVG  H18  C41  H17  107.07  3.000
 PVG  H18  C41  H16  107.41  3.000
 PVG  H17  C41  H16  107.06  3.000
 PVG  H18  C41  C7   111.94  3.000
 PVG  H17  C41  C7   111.31  3.000
 PVG  H16  C41  C7   111.78  3.000
 PVG  C9   C8   C51  125.39  3.000
 PVG  C51  C8   C7   127.00  3.000
 PVG  C9   C8   C7   107.44  3.000
 PVG  H20  C51  H19  106.31  3.000
 PVG  H20  C51  C52  109.70  3.000
 PVG  H19  C51  C52  109.57  3.000
 PVG  H20  C51  C8   110.32  3.000
 PVG  H19  C51  C8   110.34  3.000
 PVG  C52  C51  C8   110.50  3.000
 PVG  H22  C52  H21  106.50  3.000
 PVG  H22  C52  C53  110.85  3.000
 PVG  H21  C52  C53  107.88  3.000
 PVG  H22  C52  C51  110.36  3.000
 PVG  H21  C52  C51  109.43  3.000
 PVG  C53  C52  C51  111.64  3.000
 PVG  O54  C53  O55  122.79  3.000
 PVG  O55  C53  C52  112.47  3.000
 PVG  O54  C53  C52  124.74  3.000
 PVG  H23  O55  C53  110.52  3.000
 PVG  C10  C9   C8   128.83  3.000
 PVG  C10  C9   N2   124.09  3.000
 PVG  C8   C9   N2   107.04  3.000
 PVG  H24  C10  C11  118.10  3.000
 PVG  H24  C10  C9   115.40  3.000
 PVG  C11  C10  C9   126.50  3.000
 PVG  C12  C11  N3   110.11  3.000
 PVG  C12  C11  C10  127.91  3.000
 PVG  N3   C11  C10  121.97  3.000
 PVG  C14  N3   C11  105.88  3.000
 PVG  C13  C12  C61  126.87  3.000
 PVG  C61  C12  C11  127.41  3.000
 PVG  C13  C12  C11  105.70  3.000
 PVG  H28  C61  H27  105.63  3.000
 PVG  H28  C61  C62  110.00  3.000
 PVG  H27  C61  C62  107.15  3.000
 PVG  H28  C61  C12  111.47  3.000
 PVG  H27  C61  C12  108.95  3.000
 PVG  C62  C61  C12  113.26  3.000
 PVG  H30  C62  H29  107.86  3.000
 PVG  H30  C62  C63  108.23  3.000
 PVG  H29  C62  C63  108.89  3.000
 PVG  H30  C62  C61  108.55  3.000
 PVG  H29  C62  C61  109.88  3.000
 PVG  C63  C62  C61  113.28  3.000
 PVG  O64  C63  O65  122.90  3.000
 PVG  O64  C63  C62  111.55  3.000
 PVG  O65  C63  C62  125.55  3.000
 PVG  H31  O64  C63  110.93  3.000
 PVG  C14  C13  C71  125.07  3.000
 PVG  C71  C13  C12  129.24  3.000
 PVG  C14  C13  C12  105.67  3.000
 PVG  H34  C71  H33  106.40  3.000
 PVG  H34  C71  H32  107.80  3.000
 PVG  H33  C71  H32  107.24  3.000
 PVG  H34  C71  C13  111.25  3.000
 PVG  H33  C71  C13  112.17  3.000
 PVG  H32  C71  C13  111.69  3.000
 PVG  C15  C14  C13  125.06  3.000
 PVG  C13  C14  N3   112.63  3.000
 PVG  C15  C14  N3   122.24  3.000
 PVG  H35  C15  C16  118.10  3.000
 PVG  H35  C15  C14  116.43  3.000
 PVG  C16  C15  C14  125.46  3.000
 PVG  N4   C16  C17  105.93  3.000
 PVG  C17  C16  C15  130.56  3.000
 PVG  N4   C16  C15  123.46  3.000
 PVG  C18  C17  C81  126.67  3.000
 PVG  C81  C17  C16  125.31  3.000
 PVG  C18  C17  C16  107.95  3.000
 PVG  H39  C81  H38  107.30  3.000
 PVG  H39  C81  H37  108.03  3.000
 PVG  H38  C81  H37  106.86  3.000
 PVG  H39  C81  C17  112.08  3.000
 PVG  H38  C81  C17  111.92  3.000
 PVG  H37  C81  C17  110.41  3.000
 PVG  C19  C18  C91  121.38  3.000
 PVG  C91  C18  C17  129.94  3.000
 PVG  C19  C18  C17  108.68  3.000
 PVG  H41  C91  H40  106.47  3.000
 PVG  H41  C91  C92  109.42  3.000
 PVG  H40  C91  C92  109.47  3.000
 PVG  H41  C91  C18  109.36  3.000
 PVG  H40  C91  C18  110.14  3.000
 PVG  C92  C91  C18  111.83  3.000
 PVG  H44  C92  H43  108.03  3.000
 PVG  H44  C92  H42  108.01  3.000
 PVG  H43  C92  H42  107.87  3.000
 PVG  H44  C92  C91  110.90  3.000
 PVG  H43  C92  C91  111.14  3.000
 PVG  H42  C92  C91  110.76  3.000
 PVG  N4   C19  O19  126.34  3.000
 PVG  O19  C19  C18  127.81  3.000
 PVG  N4   C19  C18  105.85  3.000
 PVG  H6   N4   C19  124.04  3.000
 PVG  H6   N4   C16  124.23  3.000
 PVG  C19  N4   C16  111.57  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
 PVG  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 PVG  CONST_02  C8   C9   N2   C6      0.00   0.0  0
 PVG  CONST_03  C8   C7   C6   N2      0.00   0.0  0
 PVG  CONST_04  C7   C8   C9   N2      0.00   0.0  0
 PVG  CONST_05  C9   N2   C6   C7      0.00   0.0  0
 PVG  CONST_06  C4   N1   C1   C2      0.00   0.0  0
 PVG  CONST_07  C18  C19  N4   C16     0.00   0.0  0
 PVG  CONST_08  C8   C7   C6   C5    180.00   0.0  0
 PVG  CONST_09  C9   N2   C6   C5    180.00   0.0  0
 PVG  CONST_10  C51  C8   C7   C6    180.00   0.0  0
 PVG  CONST_11  C10  C9   N2   C6    180.00   0.0  0
 PVG  CONST_12  C41  C7   C6   N2    180.00   0.0  0
 PVG  CONST_13  C51  C8   C9   N2    180.00   0.0  0
 PVG  CONST_14  C10  C9   C8   C7    180.00   0.0  0
 PVG  CONST_15  C9   C8   C7   C41   180.00   0.0  0
 PVG  CONST_16  C4   N1   C1   O1    180.00   0.0  0
 PVG  CONST_17  N4   C16  C15  C14   180.00   0.0  0
 PVG  CONST_18  C17  C16  C15  C14     0.00   0.0  0
 PVG  CONST_19  O19  C19  N4   C16   180.00   0.0  0
 PVG  CONST_20  H15  N2   C6   C7    180.00   0.0  0
 PVG  CONST_21  H11  N1   C1   C2    180.00   0.0  0
 PVG  CONST_22  H6   N4   C19  C18   180.00   0.0  0
 PVG  CONST_23  H35  C15  C16  C17   180.00   0.0  0
 PVG  CONST_24  H23  O55  C53  C52   180.00   0.0  0
 PVG  CONST_25  H31  O64  C63  C62   180.00   0.0  0
 PVG  Var_01    N1   C1   C2   C3     -0.94  30.0  1
 PVG  Var_02    C4   C3   C2   C1      0.33  30.0  1
 PVG  Var_03    N3   C11  C10  C9      0.78   0.0  2
 PVG  Var_04    C7   C6   C5   C4     93.50  30.0  2
 PVG  Var_05    C11  C10  C9   N2     -3.24  30.0  2
 PVG  Var_06    C16  C15  C14  N3   -112.11  30.0  2
 PVG  Var_07    C2   C3   C31  C32   123.69  30.0  1
 PVG  Var_08    C52  C51  C8   C7     92.16  30.0  2
 PVG  Var_09    C62  C61  C12  C11    90.27  30.0  3
 PVG  Var_10    C92  C91  C18  C17   -97.18  30.0  3
 PVG  Var_11    H8   C21  C2   C3     -6.73  30.0  3
 PVG  Var_12    H16  C41  C7   C6    104.76  30.0  2
 PVG  Var_13    H32  C71  C13  C12    -7.77  30.0  3
 PVG  Var_14    H37  C81  C17  C16   160.87  30.0  3
 PVG  Var_15    C53  C52  C51  C8    175.29  30.0  3
 PVG  Var_16    C63  C62  C61  C12   -75.32  30.0  3
 PVG  Var_17    H1   C32  C31  C3   -177.58  30.0  3
 PVG  Var_18    H42  C92  C91  C18  -178.44  30.0  3
 PVG  Var_19    O54  C53  C52  C51    52.74  30.0  3
 PVG  Var_20    O65  C63  C62  C61   111.80  30.0  2

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
 PVG  chir_01  C4  C3  N1  C5  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
 PVG  plan-1  C5   0.020
 PVG  plan-1  C6   0.020
 PVG  plan-1  N2   0.020
 PVG  plan-1  C7   0.020
 PVG  plan-1  C41  0.020
 PVG  plan-1  C8   0.020
 PVG  plan-1  C51  0.020
 PVG  plan-1  C9   0.020
 PVG  plan-1  C10  0.020
 PVG  plan-1  H15  0.020
 PVG  plan-2  C9   0.020
 PVG  plan-2  C10  0.020
 PVG  plan-2  C11  0.020
 PVG  plan-2  N3   0.020
 PVG  plan-2  C12  0.020
 PVG  plan-2  C61  0.020
 PVG  plan-2  C13  0.020
 PVG  plan-2  C71  0.020
 PVG  plan-2  C14  0.020
 PVG  plan-2  C15  0.020
 PVG  plan-2  H24  0.020
 PVG  plan-3  C14  0.020
 PVG  plan-3  C15  0.020
 PVG  plan-3  C16  0.020
 PVG  plan-3  C17  0.020
 PVG  plan-3  C81  0.020
 PVG  plan-3  C18  0.020
 PVG  plan-3  C91  0.020
 PVG  plan-3  C19  0.020
 PVG  plan-3  O19  0.020
 PVG  plan-3  N4   0.020
 PVG  plan-3  H35  0.020
 PVG  plan-3  H6   0.020
 PVG  plan-4  C52  0.020
 PVG  plan-4  C53  0.020
 PVG  plan-4  O55  0.020
 PVG  plan-4  O54  0.020
 PVG  plan-4  H23  0.020
 PVG  plan-5  C62  0.020
 PVG  plan-5  C63  0.020
 PVG  plan-5  O65  0.020
 PVG  plan-5  O64  0.020
 PVG  plan-5  H31  0.020
 PVG  plan-6  C2   0.020
 PVG  plan-6  C1   0.020
 PVG  plan-6  O1   0.020
 PVG  plan-6  N1   0.020
 PVG  plan-6  C4   0.020
 PVG  plan-6  H11  0.020

