# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 07:15:58 2021
#   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  85  43  .  2022-07-22  2022-11-18
;
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  -0.661  17.0988  64.6122  44.4792
 VRB  C02   C  CH2   0  -0.533  15.7400  65.2855  44.2730
 VRB  C03   C  CR5   0   0.127  14.5901  64.3942  44.6107
 VRB  C04   C  CR5   0  -0.115  14.0976  64.1123  45.8230
 VRB  C05   C  CH3   0  -0.737  14.5270  64.5999  47.1599
 VRB  C06   C  CR5   0   0.518  12.9581  63.1783  45.6670
 VRB  O07   O  O     0  -0.492  12.2434  62.7341  46.5535
 VRB  N08   N  NR15  0  -0.666  12.8578  62.9183  44.3437
 VRB  C09   C  CR15  0  -0.088  13.8255  63.6384  43.5595
 VRB  C10   C  CH2   0  -0.551  14.7122  62.6995  42.7227
 VRB  C11   C  CR5   0   0.306  13.9256  61.8410  41.7956
 VRB  C12   C  CR5   0  -0.053  13.4850  62.0691  40.5121
 VRB  C13   C  CH3   0  -0.761  13.7562  63.2871  39.6905
 VRB  C14   C  CR5   0   0.009  12.7216  60.9295  40.1176
 VRB  C15   C  CR5   0   0.284  12.7192  60.0533  41.1791
 VRB  C16   C  CH2   0  -0.661  12.1483  58.6763  41.3120
 VRB  C17   C  CR5   0   0.341  12.8975  57.6592  40.5140
 VRB  C18   C  CR5   0  -0.010  12.4722  56.8162  39.5088
 VRB  C19   C  CH2   0  -0.548  11.0692  56.6486  39.0190
 VRB  C20   C  CH2   0  -0.574  10.3391  55.5379  39.7697
 VRB  C21   C  C     0   0.551   8.9427  55.2866  39.2724
 VRB  O22   O  OH1   0  -0.598   8.3578  54.2862  39.9249
 VRB  O23   O  O     0  -0.445   8.3964  55.9046  38.3925
 VRB  C24   C  CR5   0  -0.070  13.6034  56.0763  39.0662
 VRB  C25   C  CR5   0   0.345  14.6917  56.5116  39.8078
 VRB  N26   N  NR15  0  -0.696  14.2251  57.4511  40.6911
 VRB  C27   C  C1    0  -0.438  16.0805  56.1208  39.8388
 VRB  C28   C  CR5   0   0.384  16.8647  55.8142  38.7897
 VRB  N29   N  NR15  0  -0.767  16.5367  55.8801  37.4450
 VRB  C30   C  CR5   0   0.499  17.5997  55.5310  36.6588
 VRB  O31   O  O     0  -0.463  17.6119  55.5196  35.4397
 VRB  C32   C  CR5   0  -0.074  18.6975  55.1825  37.5870
 VRB  C33   C  CR5   0   0.017  18.2554  55.3642  38.8484
 VRB  C34   C  CH3   0  -0.763  18.9868  55.1646  40.1280
 VRB  C35   C  CH2   0  -0.510  20.0382  54.7658  37.0911
 VRB  C36   C  CH3   0  -0.660  20.8301  55.9350  36.5029
 VRB  C37   C  CH3   0  -0.785  13.5697  54.9785  38.0530
 VRB  N38   N  NR15  0  -0.685  13.4502  60.6193  42.1789
 VRB  C39   C  CH2   0  -0.546  12.0528  60.7312  38.7947
 VRB  C40   C  CH2   0  -0.561  10.8332  61.6320  38.5937
 VRB  C41   C  C     0   0.552   9.7351  61.3366  39.5782
 VRB  O42   O  OH1   0  -0.590   9.1793  62.4372  40.0727
 VRB  O43   O  O     0  -0.444   9.3647  60.2264  39.8756
 VRB  H1    H  HCH3  0   0.238  17.9051  65.3075  44.2449
 VRB  H2    H  HCH3  0   0.230  17.2237  64.2909  45.5135
 VRB  H3    H  HCH3  0   0.231  17.2200  63.7373  43.8408
 VRB  H4    H  HCH2  0   0.248  15.6529  65.6277  43.2392
 VRB  H5    H  HCH2  0   0.255  15.6928  66.1814  44.8965
 VRB  H6    H  HCH3  0   0.247  13.6852  65.0109  47.7192
 VRB  H7    H  HCH3  0   0.248  14.9420  63.7882  47.7606
 VRB  H8    H  HCH3  0   0.245  15.2881  65.3739  47.0790
 VRB  H9    H  HNR5  0   0.395  12.0955  62.3989  43.9395
 VRB  H10   H  HCR5  0   0.277  13.3258  64.3430  42.8825
 VRB  H11   H  HCH2  0   0.260  15.4197  63.3047  42.1506
 VRB  H12   H  HCH2  0   0.263  15.3042  62.0809  43.4029
 VRB  H13   H  HCH3  0   0.235  13.9398  63.0349  38.6444
 VRB  H14   H  HCH3  0   0.234  12.9228  63.9932  39.7078
 VRB  H15   H  HCH3  0   0.238  14.6350  63.8252  40.0486
 VRB  H16   H  HCH2  0   0.275  12.1357  58.3910  42.3693
 VRB  H17   H  HCH2  0   0.279  11.1057  58.6743  40.9940
 VRB  H18   H  HCH2  0   0.249  10.5147  57.5845  39.1231
 VRB  H19   H  HCH2  0   0.247  11.0759  56.4239  37.9498
 VRB  H20   H  HCH2  0   0.281  10.8996  54.5997  39.7123
 VRB  H21   H  HCH2  0   0.283  10.2835  55.7740  40.8369
 VRB  H22   H  HOH1  0   0.478   7.4595  54.1504  39.5881
 VRB  H23   H  HNR5  0   0.399  14.8107  57.9785  41.3185
 VRB  H26   H  HCH3  0   0.258  20.0111  54.8396  39.9570
 VRB  H27   H  HCH3  0   0.255  19.0267  56.0900  40.7052
 VRB  H28   H  HCH3  0   0.255  18.4979  54.4163  40.7536
 VRB  H29   H  HCH2  0   0.241  20.6093  54.3081  37.9006
 VRB  H30   H  HCH2  0   0.243  19.9177  53.9926  36.3279
 VRB  H31   H  HCH3  0   0.232  21.8145  55.6058  36.1696
 VRB  H32   H  HCH3  0   0.229  20.3141  56.3661  35.6456
 VRB  H33   H  HCH3  0   0.225  20.9707  56.7230  37.2432
 VRB  H34   H  HCH3  0   0.239  13.5214  55.3553  37.0275
 VRB  H35   H  HCH3  0   0.250  14.4430  54.3320  38.1241
 VRB  H36   H  HCH3  0   0.250  12.6914  54.3453  38.1878
 VRB  H37   H  HNR5  0   0.398  13.6199  60.1951  43.0769
 VRB  H38   H  HCH2  0   0.255  11.7617  59.6876  38.6655
 VRB  H39   H  HCH2  0   0.249  12.7551  60.9414  37.9830
 VRB  H40   H  HCH2  0   0.260  11.1160  62.6834  38.6450
 VRB  H41   H  HCH2  0   0.283  10.4186  61.4691  37.5933
 VRB  H42   H  HOH1  0   0.476   8.4502  62.2021  40.6665
 VRB  H24   H  H     0   0.272  16.5551  56.0930  40.8143
 VRB  H421  H  HNR5  0   0.408  15.6764  56.2604  37.0853

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    1.494  0.020  1.494
 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    1.339  0.020  1.339
 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    1.222  0.020  1.222
 VRB  N08  C06   single    1.352  0.020  1.352
 VRB  N08  H9    single    0.860  0.020  1.020
 VRB  C09  N08   single    1.439  0.020  1.439
 VRB  C09  C03   single    1.504  0.020  1.504
 VRB  C09  H10   single    0.970  0.020  1.090
 VRB  C10  C09   single    1.539  0.020  1.539
 VRB  C10  H11   single    0.970  0.020  1.090
 VRB  C10  H12   single    0.970  0.020  1.090
 VRB  C11  N38   aromatic  1.366  0.020  1.366
 VRB  C11  C10   single    1.488  0.020  1.488
 VRB  C12  C11   aromatic  1.376  0.020  1.376
 VRB  C13  C12   single    1.494  0.020  1.494
 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  1.427  0.020  1.427
 VRB  C14  C15   aromatic  1.376  0.020  1.376
 VRB  C15  N38   aromatic  1.362  0.020  1.362
 VRB  C16  C15   single    1.497  0.020  1.497
 VRB  C16  H16   single    0.970  0.020  1.090
 VRB  C16  H17   single    0.970  0.020  1.090
 VRB  C17  N26   aromatic  1.355  0.020  1.355
 VRB  C17  C16   single    1.494  0.020  1.494
 VRB  C18  C17   aromatic  1.379  0.020  1.379
 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    1.503  0.020  1.503
 VRB  O22  C21   single    1.330  0.020  1.330
 VRB  O22  H22   single    0.850  0.020  0.980
 VRB  O23  C21   double    1.206  0.020  1.206
 VRB  C24  C18   aromatic  1.422  0.020  1.422
 VRB  C24  C25   aromatic  1.387  0.020  1.387
 VRB  C25  C27   single    1.443  0.020  1.443
 VRB  C25  N26   aromatic  1.371  0.020  1.371
 VRB  N26  H23   single    0.860  0.020  1.020
 VRB  C28  C33   single    1.463  0.020  1.463
 VRB  C28  C27   double    1.345  0.020  1.345
 VRB  N29  C28   single    1.386  0.020  1.386
 VRB  C30  N29   single    1.368  0.020  1.368
 VRB  C30  C32   single    1.479  0.020  1.479
 VRB  O31  C30   double    1.219  0.020  1.219
 VRB  C32  C33   double    1.349  0.020  1.349
 VRB  C33  C34   single    1.487  0.020  1.487
 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    1.489  0.020  1.489
 VRB  C35  H29   single    0.970  0.020  1.090
 VRB  C35  H30   single    0.970  0.020  1.090
 VRB  C36  C35   single    1.530  0.020  1.530
 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    1.494  0.020  1.494
 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    1.529  0.020  1.529
 VRB  C39  C14   single    1.496  0.020  1.496
 VRB  C39  H38   single    0.970  0.020  1.090
 VRB  C39  H39   single    0.970  0.020  1.090
 VRB  C40  C41   single    1.504  0.020  1.504
 VRB  C40  H40   single    0.970  0.020  1.090
 VRB  C40  H41   single    0.970  0.020  1.090
 VRB  C41  O42   single    1.328  0.020  1.328
 VRB  O42  H42   single    0.850  0.020  0.980
 VRB  O43  C41   double    1.208  0.020  1.208
 VRB  C27  H24   single    0.930  0.020  1.080
 VRB  N29  H421  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
 VRB  H3    C01  H2   107.84  3.000
 VRB  H3    C01  H1   107.69  3.000
 VRB  H2    C01  H1   107.88  3.000
 VRB  H3    C01  C02  111.91  3.000
 VRB  H2    C01  C02  111.05  3.000
 VRB  H1    C01  C02  110.31  3.000
 VRB  H5    C02  H4   106.25  3.000
 VRB  H5    C02  C03  109.09  3.000
 VRB  H4    C02  C03  109.85  3.000
 VRB  H5    C02  C01  108.80  3.000
 VRB  H4    C02  C01  109.64  3.000
 VRB  C03   C02  C01  112.99  3.000
 VRB  C09   C03  C04  109.89  3.000
 VRB  C09   C03  C02  122.24  3.000
 VRB  C04   C03  C02  127.86  3.000
 VRB  C06   C04  C05  121.58  3.000
 VRB  C06   C04  C03  108.68  3.000
 VRB  C05   C04  C03  129.73  3.000
 VRB  H8    C05  H7   107.68  3.000
 VRB  H8    C05  H6   108.05  3.000
 VRB  H7    C05  H6   106.93  3.000
 VRB  H8    C05  C04  111.62  3.000
 VRB  H7    C05  C04  111.15  3.000
 VRB  H6    C05  C04  111.21  3.000
 VRB  N08   C06  O07  126.61  3.000
 VRB  N08   C06  C04  106.34  3.000
 VRB  O07   C06  C04  127.05  3.000
 VRB  H9    N08  C09  123.26  3.000
 VRB  C09   N08  C06  112.78  3.000
 VRB  H9    N08  C06  123.24  3.000
 VRB  H10   C09  C10  108.58  3.000
 VRB  C10   C09  N08  112.25  3.000
 VRB  H10   C09  N08  110.57  3.000
 VRB  C10   C09  C03  113.19  3.000
 VRB  H10   C09  C03  109.88  3.000
 VRB  N08   C09  C03  102.27  3.000
 VRB  H12   C10  H11  106.76  3.000
 VRB  H12   C10  C11  110.32  3.000
 VRB  H11   C10  C11  109.60  3.000
 VRB  C11   C10  C09  112.71  3.000
 VRB  H12   C10  C09  108.60  3.000
 VRB  H11   C10  C09  108.66  3.000
 VRB  N38   C11  C12  107.38  3.000
 VRB  C12   C11  C10  130.89  3.000
 VRB  N38   C11  C10  121.67  3.000
 VRB  C14   C12  C13  126.59  3.000
 VRB  C14   C12  C11  107.26  3.000
 VRB  C13   C12  C11  126.15  3.000
 VRB  H15   C13  H14  106.89  3.000
 VRB  H15   C13  H13  107.04  3.000
 VRB  H14   C13  H13  107.02  3.000
 VRB  H15   C13  C12  111.58  3.000
 VRB  H14   C13  C12  112.32  3.000
 VRB  H13   C13  C12  111.66  3.000
 VRB  C39   C14  C15  126.66  3.000
 VRB  C39   C14  C12  126.13  3.000
 VRB  C15   C14  C12  107.22  3.000
 VRB  N38   C15  C16  121.47  3.000
 VRB  C16   C15  C14  130.91  3.000
 VRB  N38   C15  C14  107.50  3.000
 VRB  H17   C16  H16  105.67  3.000
 VRB  H17   C16  C17  108.82  3.000
 VRB  H16   C16  C17  110.12  3.000
 VRB  C17   C16  C15  112.81  3.000
 VRB  H17   C16  C15  109.92  3.000
 VRB  H16   C16  C15  109.26  3.000
 VRB  N26   C17  C18  107.66  3.000
 VRB  C18   C17  C16  130.60  3.000
 VRB  N26   C17  C16  121.72  3.000
 VRB  C24   C18  C19  125.86  3.000
 VRB  C24   C18  C17  107.43  3.000
 VRB  C19   C18  C17  126.62  3.000
 VRB  H19   C19  H18  105.81  3.000
 VRB  H19   C19  C20  109.55  3.000
 VRB  H18   C19  C20  109.49  3.000
 VRB  H19   C19  C18  109.74  3.000
 VRB  H18   C19  C18  110.41  3.000
 VRB  C20   C19  C18  111.67  3.000
 VRB  H21   C20  H20  105.20  3.000
 VRB  H21   C20  C21  108.15  3.000
 VRB  H20   C20  C21  108.37  3.000
 VRB  C21   C20  C19  113.77  3.000
 VRB  H21   C20  C19  110.29  3.000
 VRB  H20   C20  C19  110.67  3.000
 VRB  O23   C21  O22  122.97  3.000
 VRB  O23   C21  C20  125.20  3.000
 VRB  O22   C21  C20  111.83  3.000
 VRB  H22   O22  C21  110.03  3.000
 VRB  C37   C24  C25  127.65  3.000
 VRB  C37   C24  C18  125.12  3.000
 VRB  C25   C24  C18  107.12  3.000
 VRB  C27   C25  N26  119.94  3.000
 VRB  N26   C25  C24  107.00  3.000
 VRB  C27   C25  C24  132.97  3.000
 VRB  H23   N26  C25  124.20  3.000
 VRB  H23   N26  C17  124.78  3.000
 VRB  C25   N26  C17  110.75  3.000
 VRB  H24   C27  C28  116.12  3.000
 VRB  H24   C27  C25  116.56  3.000
 VRB  C28   C27  C25  127.30  3.000
 VRB  C33   C28  N29  106.17  3.000
 VRB  N29   C28  C27  127.44  3.000
 VRB  C33   C28  C27  126.38  3.000
 VRB  H421  N29  C30  123.72  3.000
 VRB  H421  N29  C28  124.53  3.000
 VRB  C30   N29  C28  111.21  3.000
 VRB  C32   C30  O31  128.16  3.000
 VRB  O31   C30  N29  125.81  3.000
 VRB  C32   C30  N29  106.04  3.000
 VRB  C35   C32  C33  130.11  3.000
 VRB  C35   C32  C30  121.68  3.000
 VRB  C33   C32  C30  108.17  3.000
 VRB  C34   C33  C32  128.70  3.000
 VRB  C34   C33  C28  122.91  3.000
 VRB  C32   C33  C28  108.39  3.000
 VRB  H28   C34  H27  107.14  3.000
 VRB  H28   C34  H26  107.88  3.000
 VRB  H27   C34  H26  107.58  3.000
 VRB  H28   C34  C33  111.41  3.000
 VRB  H27   C34  C33  111.05  3.000
 VRB  H26   C34  C33  111.58  3.000
 VRB  H30   C35  H29  106.20  3.000
 VRB  H30   C35  C36  109.23  3.000
 VRB  H29   C35  C36  109.57  3.000
 VRB  C36   C35  C32  112.35  3.000
 VRB  H30   C35  C32  109.34  3.000
 VRB  H29   C35  C32  109.97  3.000
 VRB  H33   C36  H32  108.02  3.000
 VRB  H33   C36  H31  108.02  3.000
 VRB  H32   C36  H31  107.85  3.000
 VRB  H33   C36  C35  110.98  3.000
 VRB  H32   C36  C35  111.09  3.000
 VRB  H31   C36  C35  110.74  3.000
 VRB  H36   C37  H35  107.04  3.000
 VRB  H36   C37  H34  106.28  3.000
 VRB  H35   C37  H34  107.53  3.000
 VRB  H36   C37  C24  111.15  3.000
 VRB  H35   C37  C24  111.95  3.000
 VRB  H34   C37  C24  112.56  3.000
 VRB  H37   N38  C15  124.74  3.000
 VRB  H37   N38  C11  124.62  3.000
 VRB  C15   N38  C11  110.64  3.000
 VRB  H39   C39  H38  105.50  3.000
 VRB  H39   C39  C40  107.54  3.000
 VRB  H38   C39  C40  109.58  3.000
 VRB  H39   C39  C14  110.11  3.000
 VRB  H38   C39  C14  110.54  3.000
 VRB  C40   C39  C14  113.25  3.000
 VRB  H41   C40  H40  106.54  3.000
 VRB  H41   C40  C41  107.00  3.000
 VRB  H40   C40  C41  110.37  3.000
 VRB  H41   C40  C39  109.53  3.000
 VRB  H40   C40  C39  110.80  3.000
 VRB  C41   C40  C39  112.36  3.000
 VRB  O43   C41  O42  122.80  3.000
 VRB  O43   C41  C40  124.45  3.000
 VRB  O42   C41  C40  112.73  3.000
 VRB  H42   O42  C41  109.98  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  CONST_34  H421  N29  C30  C32   180.00   0.0  0
 VRB  CONST_35  H22   O22  C21  C20   180.00   0.0  0
 VRB  CONST_36  H42   O42  C41  C40   180.00   0.0  0
 VRB  Var_01    N08   C06  C04  C03     1.82  30.0  1
 VRB  Var_02    C09   C03  C04  C06    -1.22  30.0  1
 VRB  Var_03    C33   C28  C27  C25  -177.16   0.0  2
 VRB  Var_04    N38   C11  C10  C09   -89.26  30.0  2
 VRB  Var_05    C17   C16  C15  C14    70.44  30.0  2
 VRB  Var_06    N26   C17  C16  C15    57.21  30.0  2
 VRB  Var_07    C28   C27  C25  C24    40.26  30.0  2
 VRB  Var_08    C04   C03  C02  C01    79.88  30.0  3
 VRB  Var_09    C40   C39  C14  C12   -71.12  30.0  2
 VRB  Var_10    C20   C19  C18  C17   -91.04  30.0  2
 VRB  Var_11    C36   C35  C32  C30    72.49  30.0  3
 VRB  Var_12    H6    C05  C04  C03   127.62  30.0  3
 VRB  Var_13    H13   C13  C12  C11   141.09  30.0  2
 VRB  Var_14    H34   C37  C24  C18    79.07  30.0  2
 VRB  Var_15    H26   C34  C33  C28  -179.32  30.0  3
 VRB  Var_16    C41   C40  C39  C14   -63.69  30.0  3
 VRB  Var_17    C21   C20  C19  C18  -177.39  30.0  3
 VRB  Var_18    H1    C01  C02  C03  -178.56  30.0  3
 VRB  Var_19    H31   C36  C35  C32   178.69  30.0  3
 VRB  Var_20    O22   C21  C20  C19   178.10  30.0  3
 VRB  Var_21    O42   C41  C40  C39   137.18  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  C25   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  H24   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-4  H22   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-5  H42   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

