# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 22:01:36 2020
#   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  81  43  .  2022-07-22  2022-07-26
;
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  -0.669   4.8787   0.5396   2.0191
 PVG  C31  C  CH2    0  -0.528   5.0975  -0.9046   1.5663
 PVG  C3   C  CR5    0   0.147   4.4214  -1.2140   0.2749
 PVG  C2   C  CR5    0  -0.124   4.9592  -1.5618  -0.9003
 PVG  C21  C  CH3    0  -0.734   6.3798  -1.7533  -1.2922
 PVG  C1   C  CR5    0   0.515   3.8668  -1.7583  -1.8842
 PVG  O1   O  O      0  -0.484   3.9813  -2.0931  -3.0530
 PVG  N1   N  NR15   0  -0.663   2.7136  -1.4881  -1.2316
 PVG  C4   C  CR15   0  -0.106   2.9215  -1.1522   0.1495
 PVG  C5   C  CH2    0  -0.531   2.2016  -2.1135   1.1092
 PVG  C6   C  CR5    0   0.358   0.7320  -2.1710   0.8738
 PVG  N2   N  NR15   0  -0.724  -0.0292  -1.0609   0.9010
 PVG  C7   C  CR5    0  -0.090  -0.0935  -3.2549   0.5826
 PVG  C41  C  CH3    0  -0.753   0.3178  -4.6831   0.4417
 PVG  C8   C  CR5    0   0.063  -1.4035  -2.7559   0.4408
 PVG  C51  C  CH2    0  -0.533  -2.6288  -3.5628   0.1721
 PVG  C52  C  CH2    0  -0.580  -3.2056  -4.1706   1.4494
 PVG  C53  C  C      0   0.415  -4.4711  -5.0267   1.2595
 PVG  O55  O  OC    -1  -0.629  -4.9300  -5.5527   2.2948
 PVG  O54  O  O      0  -0.605  -4.9399  -5.1249   0.1089
 PVG  C9   C  CR5    0   0.337  -1.3398  -1.3724   0.6399
 PVG  C10  C  C1     0  -0.471  -2.3556  -0.3945   0.5664
 PVG  C11  C  CR5    0   0.274  -2.1694   0.9571   0.6833
 PVG  N3   N  N      0  -0.546  -0.9226   1.5077   0.8993
 PVG  C12  C  CR5    0   0.109  -3.1672   2.0044   0.5778
 PVG  C61  C  CH2    0  -0.542  -4.6122   1.7934   0.2745
 PVG  C62  C  CH2    0  -0.578  -4.8567   1.5990  -1.2213
 PVG  C63  C  C      0   0.414  -6.3168   1.3284  -1.6259
 PVG  O65  O  O      0  -0.606  -7.1779   1.3081  -0.7249
 PVG  O64  O  OC    -1  -0.629  -6.5162   1.1507  -2.8458
 PVG  C13  C  CR5    0  -0.061  -2.4862   3.1776   0.7312
 PVG  C71  C  CH3    0  -0.754  -2.9968   4.5765   0.6829
 PVG  C14  C  CR5    0   0.222  -1.0931   2.8066   0.9035
 PVG  C15  C  C1     0  -0.425   0.0166   3.7150   1.0888
 PVG  C16  C  CR5    0   0.477   1.2568   3.5292   0.5942
 PVG  C17  C  CR5    0  -0.025   1.7573   2.6449  -0.4709
 PVG  C81  C  CH3    0  -0.753   0.9357   1.8430  -1.4219
 PVG  C18  C  CR5    0  -0.049   3.0925   2.8159  -0.5578
 PVG  C91  C  CH2    0  -0.525   4.0531   2.2108  -1.5198
 PVG  C92  C  CH3    0  -0.652   4.3030   3.1116  -2.7299
 PVG  C19  C  CR5    0   0.507   3.5059   3.8389   0.4258
 PVG  O19  O  O      0  -0.455   4.6305   4.2385   0.6670
 PVG  N4   N  NR15   0  -0.753   2.3530   4.2684   1.0197
 PVG  H1   H  HCH3   0   0.235   5.2826   1.2448   1.2931
 PVG  H2   H  HCH3   0   0.223   3.8203   0.7677   2.1518
 PVG  H3   H  HCH3   0   0.244   5.3755   0.7203   2.9719
 PVG  H4   H  HCH2   0   0.253   6.1664  -1.1028   1.4803
 PVG  H5   H  HCH2   0   0.253   4.7220  -1.5831   2.3389
 PVG  H8   H  HCH3   0   0.247   6.5586  -2.7739  -1.6349
 PVG  H9   H  HCH3   0   0.247   6.6516  -1.0898  -2.1149
 PVG  H10  H  HCH3   0   0.245   7.0606  -1.5549  -0.4669
 PVG  H11  H  HNR5   0   0.398   1.8034  -1.5772  -1.6539
 PVG  H12  H  HCR5   0   0.266   2.5862  -0.1252   0.3478
 PVG  H13  H  HCH2   0   0.273   2.6267  -3.1118   0.9997
 PVG  H14  H  HCH2   0   0.275   2.4025  -1.7939   2.1366
 PVG  H15  H  HNR5   0   0.413   0.2428  -0.0990   1.0882
 PVG  H16  H  HCH3   0   0.241  -0.1102  -5.3074   1.2289
 PVG  H17  H  HCH3   0   0.240  -0.0102  -5.1032  -0.5113
 PVG  H18  H  HCH3   0   0.243   1.3998  -4.7991   0.4891
 PVG  H19  H  HCH2   0   0.232  -3.3879  -2.9490  -0.3165
 PVG  H20  H  HCH2   0   0.232  -2.3933  -4.3604  -0.5370
 PVG  H21  H  HCH2   0   0.231  -2.4440  -4.7810   1.9471
 PVG  H22  H  HCH2   0   0.229  -3.4338  -3.3693   2.1606
 PVG  H24  H  H      0   0.263  -3.3612  -0.7572   0.3838
 PVG  H27  H  HCH2   0   0.229  -4.9859   0.9245   0.8220
 PVG  H28  H  HCH2   0   0.234  -5.1935   2.6455   0.6326
 PVG  H29  H  HCH2   0   0.230  -4.5045   2.4830  -1.7633
 PVG  H30  H  HCH2   0   0.227  -4.2363   0.7758  -1.5925
 PVG  H32  H  HCH3   0   0.238  -2.6808   5.1525   1.5556
 PVG  H33  H  HCH3   0   0.241  -2.6290   5.1095  -0.1969
 PVG  H34  H  HCH3   0   0.245  -4.0857   4.6058   0.6488
 PVG  H35  H  H      0   0.272  -0.1497   4.5738   1.7331
 PVG  H37  H  HCH3   0   0.255   0.0179   2.3653  -1.6892
 PVG  H38  H  HCH3   0   0.251   1.4972   1.6615  -2.3371
 PVG  H39  H  HCH3   0   0.244   0.6385   0.8790  -1.0158
 PVG  H40  H  HCH2   0   0.250   4.9988   2.0127  -1.0108
 PVG  H41  H  HCH2   0   0.245   3.6786   1.2402  -1.8506
 PVG  H42  H  HCH3   0   0.235   5.0104   2.6479  -3.4178
 PVG  H43  H  HCH3   0   0.227   3.3766   3.2986  -3.2742
 PVG  H44  H  HCH3   0   0.229   4.7145   4.0745  -2.4263
 PVG  H6   H  HNR5   0   0.407   2.3390   4.8654   1.8320

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    1.486  0.020  1.486
 PVG  O1   C1   double    1.221  0.020  1.221
 PVG  C2   C1   single    1.483  0.020  1.483
 PVG  C2   C3   double    1.338  0.020  1.338
 PVG  C1   N1   single    1.352  0.020  1.352
 PVG  C32  C31  single    1.529  0.020  1.529
 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    1.537  0.020  1.537
 PVG  C5   C6   single    1.489  0.020  1.489
 PVG  C41  C7   single    1.493  0.020  1.493
 PVG  C6   C7   aromatic  1.393  0.020  1.393
 PVG  C6   N2   aromatic  1.346  0.020  1.346
 PVG  C7   C8   aromatic  1.409  0.020  1.409
 PVG  N2   C9   aromatic  1.372  0.020  1.372
 PVG  C8   C9   aromatic  1.399  0.020  1.399
 PVG  C8   C51  single    1.491  0.020  1.491
 PVG  C9   C10  single    1.412  0.020  1.412
 PVG  N4   C16  single    1.389  0.020  1.389
 PVG  N4   C19  single    1.366  0.020  1.366
 PVG  C15  C16  double    1.348  0.020  1.348
 PVG  C15  C14  single    1.446  0.020  1.446
 PVG  C51  C52  single    1.528  0.020  1.528
 PVG  N3   C14  double    1.310  0.020  1.310
 PVG  N3   C11  single    1.380  0.020  1.380
 PVG  O19  C19  double    1.218  0.020  1.218
 PVG  C16  C17  single    1.472  0.020  1.472
 PVG  C19  C18  single    1.478  0.020  1.478
 PVG  C14  C13  single    1.452  0.020  1.452
 PVG  C10  C11  double    1.369  0.020  1.369
 PVG  C52  C53  single    1.540  0.020  1.540
 PVG  C11  C12  single    1.450  0.020  1.450
 PVG  O54  C53  deloc     1.246  0.020  1.246
 PVG  C17  C18  double    1.349  0.020  1.349
 PVG  C17  C81  single    1.491  0.020  1.491
 PVG  C18  C91  single    1.488  0.020  1.488
 PVG  C53  O55  deloc     1.249  0.020  1.249
 PVG  C13  C12  double    1.365  0.020  1.365
 PVG  C13  C71  single    1.490  0.020  1.490
 PVG  C91  C92  single    1.529  0.020  1.529
 PVG  C12  C61  single    1.491  0.020  1.491
 PVG  C61  C62  single    1.528  0.020  1.528
 PVG  O65  C63  deloc     1.246  0.020  1.246
 PVG  O64  C63  deloc     1.249  0.020  1.249
 PVG  C63  C62  single    1.539  0.020  1.539
 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  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  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   107.53  3.000
 PVG  H3   C32  H1   107.83  3.000
 PVG  H2   C32  H1   107.78  3.000
 PVG  H3   C32  C31  110.51  3.000
 PVG  H2   C32  C31  111.86  3.000
 PVG  H1   C32  C31  111.16  3.000
 PVG  H5   C31  H4   106.21  3.000
 PVG  H5   C31  C3   109.11  3.000
 PVG  H4   C31  C3   109.80  3.000
 PVG  H5   C31  C32  109.11  3.000
 PVG  H4   C31  C32  109.59  3.000
 PVG  C3   C31  C32  112.82  3.000
 PVG  C4   C3   C2   109.74  3.000
 PVG  C4   C3   C31  121.02  3.000
 PVG  C2   C3   C31  129.24  3.000
 PVG  C1   C2   C21  120.80  3.000
 PVG  C1   C2   C3   108.72  3.000
 PVG  C21  C2   C3   130.48  3.000
 PVG  H10  C21  H9   107.77  3.000
 PVG  H10  C21  H8   107.83  3.000
 PVG  H9   C21  H8   106.92  3.000
 PVG  H10  C21  C2   112.00  3.000
 PVG  H9   C21  C2   111.01  3.000
 PVG  H8   C21  C2   111.10  3.000
 PVG  N1   C1   O1   126.63  3.000
 PVG  N1   C1   C2   106.35  3.000
 PVG  O1   C1   C2   127.02  3.000
 PVG  H11  N1   C4   123.67  3.000
 PVG  H11  N1   C1   123.41  3.000
 PVG  C4   N1   C1   112.79  3.000
 PVG  H12  C4   C5   109.21  3.000
 PVG  H12  C4   N1   110.36  3.000
 PVG  C5   C4   N1   112.72  3.000
 PVG  H12  C4   C3   109.10  3.000
 PVG  C5   C4   C3   112.87  3.000
 PVG  N1   C4   C3   102.38  3.000
 PVG  H14  C5   H13  106.85  3.000
 PVG  H14  C5   C6   109.92  3.000
 PVG  H13  C5   C6   109.47  3.000
 PVG  H14  C5   C4   108.51  3.000
 PVG  H13  C5   C4   109.10  3.000
 PVG  C6   C5   C4   112.80  3.000
 PVG  C7   C6   N2   108.10  3.000
 PVG  N2   C6   C5   121.52  3.000
 PVG  C7   C6   C5   130.37  3.000
 PVG  H15  N2   C9   120.35  3.000
 PVG  H15  N2   C6   129.22  3.000
 PVG  C9   N2   C6   110.43  3.000
 PVG  C8   C7   C41  125.83  3.000
 PVG  C8   C7   C6   107.24  3.000
 PVG  C41  C7   C6   126.93  3.000
 PVG  H18  C41  H17  107.18  3.000
 PVG  H18  C41  H16  107.28  3.000
 PVG  H17  C41  H16  106.94  3.000
 PVG  H18  C41  C7   111.80  3.000
 PVG  H17  C41  C7   111.58  3.000
 PVG  H16  C41  C7   111.77  3.000
 PVG  C9   C8   C51  126.73  3.000
 PVG  C51  C8   C7   126.18  3.000
 PVG  C9   C8   C7   107.07  3.000
 PVG  H20  C51  H19  105.65  3.000
 PVG  H20  C51  C52  109.48  3.000
 PVG  H19  C51  C52  109.59  3.000
 PVG  H20  C51  C8   109.55  3.000
 PVG  H19  C51  C8   110.35  3.000
 PVG  C52  C51  C8   112.01  3.000
 PVG  H22  C52  H21  104.92  3.000
 PVG  H22  C52  C53  108.40  3.000
 PVG  H21  C52  C53  108.52  3.000
 PVG  H22  C52  C51  109.30  3.000
 PVG  H21  C52  C51  109.81  3.000
 PVG  C53  C52  C51  115.37  3.000
 PVG  O54  C53  O55  126.44  3.000
 PVG  O55  C53  C52  115.73  3.000
 PVG  O54  C53  C52  117.83  3.000
 PVG  C10  C9   C8   130.14  3.000
 PVG  C10  C9   N2   122.67  3.000
 PVG  C8   C9   N2   107.16  3.000
 PVG  H24  C10  C11  118.07  3.000
 PVG  H24  C10  C9   116.37  3.000
 PVG  C11  C10  C9   125.54  3.000
 PVG  C12  C11  N3   110.17  3.000
 PVG  C12  C11  C10  127.80  3.000
 PVG  N3   C11  C10  122.01  3.000
 PVG  C14  N3   C11  106.18  3.000
 PVG  C13  C12  C61  128.88  3.000
 PVG  C61  C12  C11  125.39  3.000
 PVG  C13  C12  C11  105.62  3.000
 PVG  H28  C61  H27  105.91  3.000
 PVG  H28  C61  C62  109.58  3.000
 PVG  H27  C61  C62  109.54  3.000
 PVG  H28  C61  C12  109.80  3.000
 PVG  H27  C61  C12  109.99  3.000
 PVG  C62  C61  C12  111.85  3.000
 PVG  H30  C62  H29  104.88  3.000
 PVG  H30  C62  C63  108.43  3.000
 PVG  H29  C62  C63  108.48  3.000
 PVG  H30  C62  C61  109.67  3.000
 PVG  H29  C62  C61  109.29  3.000
 PVG  C63  C62  C61  115.56  3.000
 PVG  O64  C63  O65  126.41  3.000
 PVG  O64  C63  C62  115.67  3.000
 PVG  O65  C63  C62  117.92  3.000
 PVG  C14  C13  C71  124.93  3.000
 PVG  C71  C13  C12  129.22  3.000
 PVG  C14  C13  C12  105.81  3.000
 PVG  H34  C71  H33  107.34  3.000
 PVG  H34  C71  H32  107.45  3.000
 PVG  H33  C71  H32  106.79  3.000
 PVG  H34  C71  C13  111.63  3.000
 PVG  H33  C71  C13  111.64  3.000
 PVG  H32  C71  C13  111.72  3.000
 PVG  C15  C14  C13  126.23  3.000
 PVG  C13  C14  N3   112.19  3.000
 PVG  C15  C14  N3   121.57  3.000
 PVG  H35  C15  C16  117.86  3.000
 PVG  H35  C15  C14  117.07  3.000
 PVG  C16  C15  C14  124.92  3.000
 PVG  N4   C16  C17  105.84  3.000
 PVG  C17  C16  C15  131.38  3.000
 PVG  N4   C16  C15  122.71  3.000
 PVG  C18  C17  C81  124.93  3.000
 PVG  C81  C17  C16  126.67  3.000
 PVG  C18  C17  C16  107.88  3.000
 PVG  H39  C81  H38  107.88  3.000
 PVG  H39  C81  H37  106.65  3.000
 PVG  H38  C81  H37  107.95  3.000
 PVG  H39  C81  C17  112.90  3.000
 PVG  H38  C81  C17  109.97  3.000
 PVG  H37  C81  C17  111.28  3.000
 PVG  C19  C18  C91  122.08  3.000
 PVG  C91  C18  C17  128.98  3.000
 PVG  C19  C18  C17  108.76  3.000
 PVG  H41  C91  H40  106.08  3.000
 PVG  H41  C91  C92  109.88  3.000
 PVG  H40  C91  C92  109.52  3.000
 PVG  H41  C91  C18  109.63  3.000
 PVG  H40  C91  C18  109.35  3.000
 PVG  C92  C91  C18  112.18  3.000
 PVG  H44  C92  H43  107.95  3.000
 PVG  H44  C92  H42  107.85  3.000
 PVG  H43  C92  H42  108.01  3.000
 PVG  H44  C92  C91  111.20  3.000
 PVG  H43  C92  C91  110.92  3.000
 PVG  H42  C92  C91  110.78  3.000
 PVG  N4   C19  O19  126.17  3.000
 PVG  O19  C19  C18  128.11  3.000
 PVG  N4   C19  C18  105.72  3.000
 PVG  H6   N4   C19  123.24  3.000
 PVG  H6   N4   C16  123.43  3.000
 PVG  C19  N4   C16  111.44  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  O19  C19  N4   C16   180.00   0.0  0
 PVG  CONST_18  H15  N2   C6   C7    180.00   0.0  0
 PVG  CONST_19  H11  N1   C1   C2    180.00   0.0  0
 PVG  CONST_20  H6   N4   C19  C18   180.00   0.0  0
 PVG  Var_01    N1   C1   C2   C3      1.05  30.0  1
 PVG  Var_02    C4   C3   C2   C1     -0.13  30.0  1
 PVG  Var_03    C7   C6   C5   C4    123.00  30.0  2
 PVG  Var_04    C11  C10  C9   N2      2.94  30.0  2
 PVG  Var_05    N3   C11  C10  C9     -0.36  30.0  2
 PVG  Var_06    C16  C15  C14  N3     37.10  30.0  2
 PVG  Var_07    N4   C16  C15  C14  -166.18  30.0  2
 PVG  Var_08    C2   C3   C31  C32   116.42  30.0  1
 PVG  Var_09    C52  C51  C8   C7     82.69  30.0  2
 PVG  Var_10    C62  C61  C12  C11   -80.41  30.0  3
 PVG  Var_11    C92  C91  C18  C17    93.98  30.0  3
 PVG  Var_12    H8   C21  C2   C3    119.64  30.0  3
 PVG  Var_13    H16  C41  C7   C6    114.13  30.0  2
 PVG  Var_14    H32  C71  C13  C12   129.03  30.0  3
 PVG  Var_15    H37  C81  C17  C16    34.79  30.0  3
 PVG  Var_16    C53  C52  C51  C8   -179.72  30.0  3
 PVG  Var_17    C63  C62  C61  C12   178.10  30.0  3
 PVG  Var_18    H1   C32  C31  C3    -61.16  30.0  3
 PVG  Var_19    H42  C92  C91  C18   179.89  30.0  3
 PVG  Var_20    O54  C53  C52  C51    -1.97  30.0  3
 PVG  Var_21    O65  C63  C62  C61     1.04  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  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-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  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-5  C62  0.020
 PVG  plan-5  C63  0.020
 PVG  plan-5  O65  0.020
 PVG  plan-5  O64  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

