# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 21:13:48 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: 3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]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(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)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
 VRB  VRB  '3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  83  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_VRB
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
 VRB  C01   C  CH3    0  -0.660   6.7626  -2.0899   3.0594
 VRB  C02   C  CH2    0  -0.534   6.6779  -2.8969   1.7618
 VRB  C03   C  CR5    0   0.128   6.3875  -2.0418   0.5723
 VRB  C04   C  CR5    0  -0.116   7.2374  -1.2641  -0.1092
 VRB  C05   C  CH3    0  -0.738   8.6925  -1.0409   0.0951
 VRB  C06   C  CR5    0   0.518   6.4943  -0.5920  -1.2009
 VRB  O07   O  O      0  -0.493   6.9471   0.1781  -2.0356
 VRB  N08   N  NR15   0  -0.665   5.2115  -1.0031  -1.0956
 VRB  C09   C  CR15   0  -0.087   5.0090  -1.9332  -0.0174
 VRB  C10   C  CH2    0  -0.553   3.9404  -1.4532   0.9789
 VRB  C11   C  CR5    0   0.298   2.6181  -1.2327   0.3270
 VRB  C12   C  CR5    0  -0.052   1.6183  -2.1183  -0.0035
 VRB  C13   C  CH3    0  -0.760   1.6001  -3.5848   0.2840
 VRB  C14   C  CR5    0   0.004   0.6087  -1.3847  -0.7002
 VRB  C15   C  CR5    0   0.299   1.0419  -0.0783  -0.7759
 VRB  C16   C  CH2    0  -0.671   0.4037   1.1483  -1.3555
 VRB  C17   C  CR5    0   0.319  -0.6127   1.7547  -0.4428
 VRB  C18   C  CR5    0  -0.015  -0.5524   2.8521   0.3911
 VRB  C19   C  CH2    0  -0.522   0.5557   3.8543   0.4689
 VRB  C20   C  CH2    0  -0.574   0.3849   4.9867  -0.5406
 VRB  C21   C  C      0   0.410   1.4603   6.0861  -0.5047
 VRB  O22   O  OC    -1  -0.631   1.4027   6.9376  -1.4169
 VRB  O23   O  O      0  -0.608   2.2930   6.0563   0.4232
 VRB  C24   C  CR5    0  -0.037  -1.7743   2.8920   1.1167
 VRB  C25   C  CR5    0   0.331  -2.5430   1.8158   0.7000
 VRB  N26   N  NR15   0  -0.722  -1.8202   1.1613  -0.2665
 VRB  C27   C  C1     0  -0.450  -3.8143   1.3417   1.1689
 VRB  C28   C  CR5    0   0.403  -4.6436   0.4890   0.5336
 VRB  N29   N  NR15   0  -0.786  -4.5183   0.0244  -0.7721
 VRB  C30   C  CR5    0   0.520  -5.5345  -0.8473  -1.0746
 VRB  O31   O  O      0  -0.470  -5.7500  -1.3279  -2.1730
 VRB  C32   C  CR5    0  -0.031  -6.3105  -1.0188   0.1660
 VRB  C33   C  CR5    0   0.009  -5.8043  -0.1878   1.0994
 VRB  C34   C  CH3    0  -0.767  -6.2437  -0.0004   2.5085
 VRB  C35   C  CH2    0  -0.514  -7.4604  -1.9596   0.2413
 VRB  C36   C  CH3    0  -0.660  -8.7354  -1.3780  -0.3697
 VRB  C37   C  CH3    0  -0.756  -2.1574   3.9218   2.1254
 VRB  N38   N  NR15   0  -0.682   2.2503  -0.0076  -0.1489
 VRB  C39   C  CH2    0  -0.559  -0.6655  -1.9666  -1.2331
 VRB  C40   C  CH2    0  -0.590  -1.6657  -2.3703  -0.1475
 VRB  C41   C  C      0   0.442  -2.9390  -3.0868  -0.6402
 VRB  O42   O  OC    -1  -0.613  -3.8674  -3.1763   0.1870
 VRB  O43   O  O      0  -0.617  -2.9251  -3.5513  -1.7982
 VRB  H1    H  HCH3   0   0.231   5.8263  -1.5756   3.2752
 VRB  H2    H  HCH3   0   0.237   6.9839  -2.7445   3.9026
 VRB  H3    H  HCH3   0   0.230   7.5488  -1.3370   3.0011
 VRB  H4    H  HCH2   0   0.255   7.6231  -3.4232   1.6084
 VRB  H5    H  HCH2   0   0.249   5.9114  -3.6691   1.8582
 VRB  H6    H  HCH3   0   0.246   9.2528  -1.2247  -0.8230
 VRB  H7    H  HCH3   0   0.247   8.8957  -0.0098   0.3904
 VRB  H8    H  HCH3   0   0.245   9.0936  -1.6920   0.8698
 VRB  H9    H  HNR5   0   0.396   4.4916  -0.7468  -1.7518
 VRB  H10   H  HCR5   0   0.274   4.7010  -2.9118  -0.4074
 VRB  H11   H  HCH2   0   0.260   3.8420  -2.1962   1.7733
 VRB  H12   H  HCH2   0   0.265   4.2873  -0.5311   1.4530
 VRB  H13   H  HCH3   0   0.235   0.8789  -3.8466   1.0615
 VRB  H14   H  HCH3   0   0.234   1.3270  -4.1614  -0.6024
 VRB  H15   H  HCH3   0   0.235   2.5733  -3.9476   0.6155
 VRB  H16   H  HCH2   0   0.277   1.1710   1.8927  -1.5788
 VRB  H17   H  HCH2   0   0.279  -0.0600   0.9007  -2.3148
 VRB  H18   H  HCH2   0   0.223   0.6080   4.2686   1.4783
 VRB  H19   H  HCH2   0   0.217   1.5193   3.3645   0.3043
 VRB  H20   H  HCH2   0   0.221   0.3425   4.5662  -1.5513
 VRB  H21   H  HCH2   0   0.228  -0.5933   5.4594  -0.3938
 VRB  H23   H  HNR5   0   0.406  -2.0479   0.2481  -0.6241
 VRB  H26   H  HCH3   0   0.252  -5.4601  -0.2949   3.2089
 VRB  H27   H  HCH3   0   0.250  -6.4811   1.0449   2.7141
 VRB  H28   H  HCH3   0   0.256  -7.1299  -0.5910   2.7330
 VRB  H29   H  HCH2   0   0.241  -7.1914  -2.8831  -0.2771
 VRB  H30   H  HCH2   0   0.237  -7.6502  -2.2365   1.2799
 VRB  H31   H  HCH3   0   0.223  -9.0492  -0.4820   0.1671
 VRB  H32   H  HCH3   0   0.226  -8.5853  -1.1074  -1.4147
 VRB  H33   H  HCH3   0   0.229  -9.5526  -2.0988  -0.3260
 VRB  H34   H  HCH3   0   0.239  -2.2491   4.9124   1.6746
 VRB  H35   H  HCH3   0   0.240  -3.1127   3.6945   2.5975
 VRB  H36   H  HCH3   0   0.238  -1.4114   4.0046   2.9182
 VRB  H37   H  HNR5   0   0.395   2.7968   0.8328  -0.0517
 VRB  H38   H  HCH2   0   0.212  -1.1377  -1.2687  -1.9342
 VRB  H39   H  HCH2   0   0.230  -0.4381  -2.8516  -1.8334
 VRB  H40   H  HCH2   0   0.238  -1.1688  -3.0388   0.5646
 VRB  H41   H  HCH2   0   0.204  -1.9587  -1.5052   0.4551
 VRB  H24   H  H      0   0.259  -4.1144   1.6701   2.1563
 VRB  H421  H  HNR5   0   0.393  -4.0189   0.5176  -1.4951

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
 VRB  C01  H1    single    0.970  0.020  1.090
 VRB  C01  H2    single    0.970  0.020  1.090
 VRB  C01  H3    single    0.970  0.020  1.090
 VRB  C02  C03   single    1.493  0.020  1.493
 VRB  C02  C01   single    1.530  0.020  1.530
 VRB  C02  H4    single    0.970  0.020  1.090
 VRB  C02  H5    single    0.970  0.020  1.090
 VRB  C03  C04   double    1.338  0.020  1.338
 VRB  C04  C05   single    1.486  0.020  1.486
 VRB  C05  H6    single    0.970  0.020  1.090
 VRB  C05  H7    single    0.970  0.020  1.090
 VRB  C05  H8    single    0.970  0.020  1.090
 VRB  C06  C04   single    1.482  0.020  1.482
 VRB  C06  O07   double    1.223  0.020  1.223
 VRB  N08  C06   single    1.351  0.020  1.351
 VRB  N08  H9    single    0.860  0.020  1.020
 VRB  C09  N08   single    1.438  0.020  1.438
 VRB  C09  C03   single    1.503  0.020  1.503
 VRB  C09  H10   single    0.970  0.020  1.090
 VRB  C10  C09   single    1.538  0.020  1.538
 VRB  C10  H11   single    0.970  0.020  1.090
 VRB  C10  H12   single    0.970  0.020  1.090
 VRB  C11  N38   aromatic  1.365  0.020  1.365
 VRB  C11  C10   single    1.491  0.020  1.491
 VRB  C12  C11   aromatic  1.376  0.020  1.376
 VRB  C13  C12   single    1.495  0.020  1.495
 VRB  C13  H13   single    0.970  0.020  1.090
 VRB  C13  H14   single    0.970  0.020  1.090
 VRB  C13  H15   single    0.970  0.020  1.090
 VRB  C14  C12   aromatic  1.429  0.020  1.429
 VRB  C14  C15   aromatic  1.378  0.020  1.378
 VRB  C15  N38   aromatic  1.363  0.020  1.363
 VRB  C16  C15   single    1.499  0.020  1.499
 VRB  C16  H16   single    0.970  0.020  1.090
 VRB  C16  H17   single    0.970  0.020  1.090
 VRB  C17  N26   aromatic  1.357  0.020  1.357
 VRB  C17  C16   single    1.495  0.020  1.495
 VRB  C18  C17   aromatic  1.380  0.020  1.380
 VRB  C19  C18   single    1.496  0.020  1.496
 VRB  C19  C20   single    1.527  0.020  1.527
 VRB  C19  H18   single    0.970  0.020  1.090
 VRB  C19  H19   single    0.970  0.020  1.090
 VRB  C20  H20   single    0.970  0.020  1.090
 VRB  C20  H21   single    0.970  0.020  1.090
 VRB  C21  C20   single    1.538  0.020  1.538
 VRB  O22  C21   deloc     1.249  0.020  1.249
 VRB  O23  C21   deloc     1.247  0.020  1.247
 VRB  C24  C18   aromatic  1.422  0.020  1.422
 VRB  C24  C25   aromatic  1.387  0.020  1.387
 VRB  C25  C27   single    1.435  0.020  1.435
 VRB  C25  N26   aromatic  1.373  0.020  1.373
 VRB  N26  H23   single    0.860  0.020  1.020
 VRB  C28  C33   single    1.458  0.020  1.458
 VRB  C28  C27   double    1.349  0.020  1.349
 VRB  N29  C28   single    1.392  0.020  1.392
 VRB  C30  N29   single    1.373  0.020  1.373
 VRB  C30  C32   single    1.473  0.020  1.473
 VRB  O31  C30   double    1.218  0.020  1.218
 VRB  C32  C33   double    1.348  0.020  1.348
 VRB  C33  C34   single    1.488  0.020  1.488
 VRB  C34  H26   single    0.970  0.020  1.090
 VRB  C34  H27   single    0.970  0.020  1.090
 VRB  C34  H28   single    0.970  0.020  1.090
 VRB  C35  C32   single    1.488  0.020  1.488
 VRB  C35  H29   single    0.970  0.020  1.090
 VRB  C35  H30   single    0.970  0.020  1.090
 VRB  C36  C35   single    1.529  0.020  1.529
 VRB  C36  H31   single    0.970  0.020  1.090
 VRB  C36  H32   single    0.970  0.020  1.090
 VRB  C36  H33   single    0.970  0.020  1.090
 VRB  C37  C24   single    1.492  0.020  1.492
 VRB  C37  H34   single    0.970  0.020  1.090
 VRB  C37  H35   single    0.970  0.020  1.090
 VRB  C37  H36   single    0.970  0.020  1.090
 VRB  N38  H37   single    0.860  0.020  1.020
 VRB  C39  C40   single    1.530  0.020  1.530
 VRB  C39  C14   single    1.499  0.020  1.499
 VRB  C39  H38   single    0.970  0.020  1.090
 VRB  C39  H39   single    0.970  0.020  1.090
 VRB  C40  C41   single    1.542  0.020  1.542
 VRB  C40  H40   single    0.970  0.020  1.090
 VRB  C40  H41   single    0.970  0.020  1.090
 VRB  C41  O42   deloc     1.247  0.020  1.247
 VRB  O43  C41   deloc     1.248  0.020  1.248
 VRB  C27  H24   single    0.930  0.020  1.080
 VRB  N29  H421  single    0.890  0.020  1.040

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
 VRB  H3    C01  H2   108.04  3.000
 VRB  H3    C01  H1   107.71  3.000
 VRB  H2    C01  H1   107.73  3.000
 VRB  H3    C01  C02  111.02  3.000
 VRB  H2    C01  C02  110.52  3.000
 VRB  H1    C01  C02  111.67  3.000
 VRB  H5    C02  H4   106.19  3.000
 VRB  H5    C02  C03  109.79  3.000
 VRB  H4    C02  C03  109.40  3.000
 VRB  H5    C02  C01  109.68  3.000
 VRB  H4    C02  C01  108.97  3.000
 VRB  C03   C02  C01  112.60  3.000
 VRB  C09   C03  C04  109.91  3.000
 VRB  C09   C03  C02  122.15  3.000
 VRB  C04   C03  C02  127.93  3.000
 VRB  C06   C04  C05  121.61  3.000
 VRB  C06   C04  C03  108.68  3.000
 VRB  C05   C04  C03  129.71  3.000
 VRB  H8    C05  H7   107.69  3.000
 VRB  H8    C05  H6   107.99  3.000
 VRB  H7    C05  H6   106.93  3.000
 VRB  H8    C05  C04  111.63  3.000
 VRB  H7    C05  C04  111.18  3.000
 VRB  H6    C05  C04  111.21  3.000
 VRB  N08   C06  O07  126.61  3.000
 VRB  N08   C06  C04  106.30  3.000
 VRB  O07   C06  C04  127.08  3.000
 VRB  H9    N08  C09  123.52  3.000
 VRB  C09   N08  C06  112.88  3.000
 VRB  H9    N08  C06  123.40  3.000
 VRB  H10   C09  C10  108.27  3.000
 VRB  C10   C09  N08  112.44  3.000
 VRB  H10   C09  N08  110.47  3.000
 VRB  C10   C09  C03  113.93  3.000
 VRB  H10   C09  C03  109.40  3.000
 VRB  N08   C09  C03  102.22  3.000
 VRB  H12   C10  H11  106.67  3.000
 VRB  H12   C10  C11  110.26  3.000
 VRB  H11   C10  C11  109.81  3.000
 VRB  C11   C10  C09  112.28  3.000
 VRB  H12   C10  C09  108.89  3.000
 VRB  H11   C10  C09  108.76  3.000
 VRB  N38   C11  C12  107.35  3.000
 VRB  C12   C11  C10  130.87  3.000
 VRB  N38   C11  C10  121.63  3.000
 VRB  C14   C12  C13  126.07  3.000
 VRB  C14   C12  C11  107.46  3.000
 VRB  C13   C12  C11  126.46  3.000
 VRB  H15   C13  H14  107.12  3.000
 VRB  H15   C13  H13  107.04  3.000
 VRB  H14   C13  H13  106.62  3.000
 VRB  H15   C13  C12  111.98  3.000
 VRB  H14   C13  C12  111.41  3.000
 VRB  H13   C13  C12  112.34  3.000
 VRB  C39   C14  C15  128.00  3.000
 VRB  C39   C14  C12  125.07  3.000
 VRB  C15   C14  C12  106.93  3.000
 VRB  N38   C15  C16  120.84  3.000
 VRB  C16   C15  C14  131.52  3.000
 VRB  N38   C15  C14  107.61  3.000
 VRB  H17   C16  H16  105.84  3.000
 VRB  H17   C16  C17  109.82  3.000
 VRB  H16   C16  C17  109.03  3.000
 VRB  C17   C16  C15  112.66  3.000
 VRB  H17   C16  C15  109.53  3.000
 VRB  H16   C16  C15  109.73  3.000
 VRB  N26   C17  C18  107.95  3.000
 VRB  C18   C17  C16  131.47  3.000
 VRB  N26   C17  C16  120.47  3.000
 VRB  C24   C18  C19  126.24  3.000
 VRB  C24   C18  C17  107.06  3.000
 VRB  C19   C18  C17  126.63  3.000
 VRB  H19   C19  H18  105.47  3.000
 VRB  H19   C19  C20  109.35  3.000
 VRB  H18   C19  C20  109.58  3.000
 VRB  H19   C19  C18  110.17  3.000
 VRB  H18   C19  C18  109.73  3.000
 VRB  C20   C19  C18  112.31  3.000
 VRB  H21   C20  H20  104.75  3.000
 VRB  H21   C20  C21  108.21  3.000
 VRB  H20   C20  C21  108.84  3.000
 VRB  C21   C20  C19  115.88  3.000
 VRB  H21   C20  C19  109.34  3.000
 VRB  H20   C20  C19  109.25  3.000
 VRB  O23   C21  O22  126.19  3.000
 VRB  O23   C21  C20  117.84  3.000
 VRB  O22   C21  C20  115.97  3.000
 VRB  C37   C24  C25  126.63  3.000
 VRB  C37   C24  C18  125.82  3.000
 VRB  C25   C24  C18  107.54  3.000
 VRB  C27   C25  N26  122.60  3.000
 VRB  N26   C25  C24  106.83  3.000
 VRB  C27   C25  C24  130.48  3.000
 VRB  H23   N26  C25  124.29  3.000
 VRB  H23   N26  C17  123.49  3.000
 VRB  C25   N26  C17  110.58  3.000
 VRB  H24   C27  C28  116.79  3.000
 VRB  H24   C27  C25  116.30  3.000
 VRB  C28   C27  C25  126.84  3.000
 VRB  C33   C28  N29  106.32  3.000
 VRB  N29   C28  C27  126.71  3.000
 VRB  C33   C28  C27  126.89  3.000
 VRB  H421  N29  C30  121.31  3.000
 VRB  H421  N29  C28  123.68  3.000
 VRB  C30   N29  C28  110.61  3.000
 VRB  C32   C30  O31  128.33  3.000
 VRB  O31   C30  N29  125.47  3.000
 VRB  C32   C30  N29  106.16  3.000
 VRB  C35   C32  C33  130.16  3.000
 VRB  C35   C32  C30  121.56  3.000
 VRB  C33   C32  C30  108.27  3.000
 VRB  C34   C33  C32  128.49  3.000
 VRB  C34   C33  C28  122.97  3.000
 VRB  C32   C33  C28  108.44  3.000
 VRB  H28   C34  H27  107.68  3.000
 VRB  H28   C34  H26  107.81  3.000
 VRB  H27   C34  H26  107.08  3.000
 VRB  H28   C34  C33  111.56  3.000
 VRB  H27   C34  C33  111.30  3.000
 VRB  H26   C34  C33  111.20  3.000
 VRB  H30   C35  H29  106.26  3.000
 VRB  H30   C35  C36  109.37  3.000
 VRB  H29   C35  C36  109.71  3.000
 VRB  C36   C35  C32  112.57  3.000
 VRB  H30   C35  C32  110.06  3.000
 VRB  H29   C35  C32  108.68  3.000
 VRB  H33   C36  H32  107.80  3.000
 VRB  H33   C36  H31  107.93  3.000
 VRB  H32   C36  H31  107.91  3.000
 VRB  H33   C36  C35  110.95  3.000
 VRB  H32   C36  C35  111.27  3.000
 VRB  H31   C36  C35  110.84  3.000
 VRB  H36   C37  H35  107.47  3.000
 VRB  H36   C37  H34  106.76  3.000
 VRB  H35   C37  H34  107.12  3.000
 VRB  H36   C37  C24  111.59  3.000
 VRB  H35   C37  C24  111.97  3.000
 VRB  H34   C37  C24  111.64  3.000
 VRB  H37   N38  C15  124.65  3.000
 VRB  H37   N38  C11  124.69  3.000
 VRB  C15   N38  C11  110.66  3.000
 VRB  H39   C39  H38  104.70  3.000
 VRB  H39   C39  C40  108.17  3.000
 VRB  H38   C39  C40  109.89  3.000
 VRB  H39   C39  C14  109.43  3.000
 VRB  H38   C39  C14  110.27  3.000
 VRB  C40   C39  C14  113.95  3.000
 VRB  H41   C40  H40  104.23  3.000
 VRB  H41   C40  C41  108.80  3.000
 VRB  H40   C40  C41  107.37  3.000
 VRB  H41   C40  C39  110.92  3.000
 VRB  H40   C40  C39  109.00  3.000
 VRB  C41   C40  C39  115.83  3.000
 VRB  O43   C41  O42  126.68  3.000
 VRB  O43   C41  C40  117.41  3.000
 VRB  O42   C41  C40  115.87  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
 VRB  CONST_01  C14  C15  N38  C11     0.00   0.0  0
 VRB  CONST_02  C15  C14  C12  C11     0.00   0.0  0
 VRB  CONST_03  C15  N38  C11  C12     0.00   0.0  0
 VRB  CONST_04  N38  C15  C14  C12     0.00   0.0  0
 VRB  CONST_05  N38  C11  C12  C14     0.00   0.0  0
 VRB  CONST_06  C24  C25  N26  C17     0.00   0.0  0
 VRB  CONST_07  C25  C24  C18  C17     0.00   0.0  0
 VRB  CONST_08  C25  N26  C17  C18     0.00   0.0  0
 VRB  CONST_09  N26  C25  C24  C18     0.00   0.0  0
 VRB  CONST_10  N26  C17  C18  C24     0.00   0.0  0
 VRB  CONST_11  C09  N08  C06  C04     0.00   0.0  0
 VRB  CONST_12  C32  C30  N29  C28     0.00   0.0  0
 VRB  CONST_13  C15  N38  C11  C10   180.00   0.0  0
 VRB  CONST_14  C14  C12  C11  C10   180.00   0.0  0
 VRB  CONST_15  C16  C15  N38  C11   180.00   0.0  0
 VRB  CONST_16  C39  C14  C12  C11   180.00   0.0  0
 VRB  CONST_17  C16  C15  C14  C12   180.00   0.0  0
 VRB  CONST_18  N38  C11  C12  C13   180.00   0.0  0
 VRB  CONST_19  C15  C14  C12  C13   180.00   0.0  0
 VRB  CONST_20  C25  N26  C17  C16   180.00   0.0  0
 VRB  CONST_21  C24  C18  C17  C16   180.00   0.0  0
 VRB  CONST_22  C27  C25  N26  C17   180.00   0.0  0
 VRB  CONST_23  C37  C24  C18  C17   180.00   0.0  0
 VRB  CONST_24  C27  C25  C24  C18   180.00   0.0  0
 VRB  CONST_25  N26  C17  C18  C19   180.00   0.0  0
 VRB  CONST_26  C25  C24  C18  C19   180.00   0.0  0
 VRB  CONST_27  C37  C24  C25  N26   180.00   0.0  0
 VRB  CONST_28  C39  C14  C15  N38   180.00   0.0  0
 VRB  CONST_29  C09  N08  C06  O07   180.00   0.0  0
 VRB  CONST_30  O31  C30  N29  C28   180.00   0.0  0
 VRB  CONST_31  H37  N38  C11  C12   180.00   0.0  0
 VRB  CONST_32  H23  N26  C17  C18   180.00   0.0  0
 VRB  CONST_33  H9   N08  C06  C04   180.00   0.0  0
 VRB  Var_01    N08  C06  C04  C03     0.78  30.0  1
 VRB  Var_02    C09  C03  C04  C06    -0.38  30.0  1
 VRB  Var_03    N38  C11  C10  C09   -93.10  30.0  2
 VRB  Var_04    C17  C16  C15  C14    80.15  30.0  1
 VRB  Var_05    N26  C17  C16  C15   -73.60  30.0  1
 VRB  Var_06    C28  C27  C25  C24   163.62  30.0  2
 VRB  Var_07    C33  C28  C27  C25   167.62  30.0  2
 VRB  Var_08    C04  C03  C02  C01    78.43  30.0  3
 VRB  Var_09    C40  C39  C14  C12    70.26  30.0  2
 VRB  Var_10    C20  C19  C18  C17    86.83  30.0  1
 VRB  Var_11    C36  C35  C32  C30   -79.57  30.0  1
 VRB  Var_12    H6   C05  C04  C03   126.37  30.0  3
 VRB  Var_13    H13  C13  C12  C11   108.59  30.0  2
 VRB  Var_14    H34  C37  C24  C18    64.13  30.0  2
 VRB  Var_15    H26  C34  C33  C28   -59.74  30.0  3
 VRB  Var_16    C41  C40  C39  C14  -174.84  30.0  3
 VRB  Var_17    C21  C20  C19  C18   178.36  30.0  3
 VRB  Var_18    H1   C01  C02  C03    60.59  30.0  3
 VRB  Var_19    H31  C36  C35  C32   -61.72  30.0  3
 VRB  Var_20    O22  C21  C20  C19   172.82  30.0  2
 VRB  Var_21    O42  C41  C40  C39  -166.12  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
 VRB  chir_01  C09  N08  C03  C10  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
 VRB  plan-1  C10   0.020
 VRB  plan-1  C11   0.020
 VRB  plan-1  C12   0.020
 VRB  plan-1  C13   0.020
 VRB  plan-1  C14   0.020
 VRB  plan-1  C15   0.020
 VRB  plan-1  C16   0.020
 VRB  plan-1  N38   0.020
 VRB  plan-1  C39   0.020
 VRB  plan-1  H37   0.020
 VRB  plan-2  C16   0.020
 VRB  plan-2  C17   0.020
 VRB  plan-2  C18   0.020
 VRB  plan-2  C19   0.020
 VRB  plan-2  C24   0.020
 VRB  plan-2  C25   0.020
 VRB  plan-2  N26   0.020
 VRB  plan-2  C27   0.020
 VRB  plan-2  C37   0.020
 VRB  plan-2  H23   0.020
 VRB  plan-3  C27   0.020
 VRB  plan-3  C28   0.020
 VRB  plan-3  N29   0.020
 VRB  plan-3  C30   0.020
 VRB  plan-3  O31   0.020
 VRB  plan-3  C32   0.020
 VRB  plan-3  C33   0.020
 VRB  plan-3  C34   0.020
 VRB  plan-3  C35   0.020
 VRB  plan-3  H421  0.020
 VRB  plan-4  C20   0.020
 VRB  plan-4  C21   0.020
 VRB  plan-4  O22   0.020
 VRB  plan-4  O23   0.020
 VRB  plan-5  C40   0.020
 VRB  plan-5  C41   0.020
 VRB  plan-5  O42   0.020
 VRB  plan-5  O43   0.020
 VRB  plan-6  C04   0.020
 VRB  plan-6  C06   0.020
 VRB  plan-6  O07   0.020
 VRB  plan-6  N08   0.020
 VRB  plan-6  C09   0.020
 VRB  plan-6  H9    0.020

