# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 18:41:48 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
#
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
 DBV  DBV  '3-[2-[(Z)-[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  79  43  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DBV
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
 DBV  NA    N  NH1   0  -0.763   -3.3393  43.4630  45.8817
 DBV  C1A   C  C     0   0.510   -2.5864  43.4447  47.0266
 DBV  C2A   C  C     0  -0.096   -2.6482  42.0593  47.5318
 DBV  C3A   C  C     0   0.039   -3.4410  41.3421  46.7040
 DBV  C4A   C  C     0   0.405   -3.9431  42.2403  45.6559
 DBV  CMA   C  CH3   0  -0.729   -1.9008  41.6399  48.7418
 DBV  CBA   C  C2    0  -0.528   -3.9092  39.0663  45.8170
 DBV  OA    O  O     0  -0.449   -1.9959  44.3923  47.5094
 DBV  CHA   C  C1    0  -0.453   -4.8758  41.9686  44.7244
 DBV  CAA   C  C1    0  -0.272   -3.7376  39.9208  46.8253
 DBV  NB    N  NR15  0  -0.723   -6.6158  42.8736  43.2951
 DBV  C1B   C  CR5   0   0.385   -5.3188  42.8564  43.6777
 DBV  C2B   C  CR5   0  -0.072   -4.6134  43.7272  42.8365
 DBV  C3B   C  CR5   0   0.046   -5.5483  44.2879  41.9485
 DBV  C4B   C  CR5   0   0.352   -6.7987  43.7421  42.2596
 DBV  CHB   C  C1    0  -0.462   -8.0596  43.9782  41.6582
 DBV  CMB   C  CH3   0  -0.774   -3.1352  43.9325  42.7849
 DBV  CAB   C  CH2   0  -0.551   -5.2281  45.2657  40.8658
 DBV  CBB   C  CH2   0  -0.575   -4.8722  46.6498  41.4017
 DBV  CGB   C  C     0   0.551   -6.0390  47.3558  42.0364
 DBV  O1B   O  O     0  -0.437   -7.1973  47.1409  41.7794
 DBV  O2B   O  OH1   0  -0.594   -5.6485  48.2855  42.9022
 DBV  CHC   C  CH2   0  -0.528  -11.1717  41.3561  44.2347
 DBV  NC    N  N     0  -0.523   -9.3691  42.5182  43.0713
 DBV  C1C   C  CR5   0   0.268   -9.2441  43.4044  42.0093
 DBV  C2C   C  CR5   0   0.107  -10.5416  43.6335  41.3991
 DBV  C3C   C  CR5   0  -0.072  -11.4261  42.8883  42.1210
 DBV  C4C   C  CR5   0   0.263  -10.6351  42.2241  43.1458
 DBV  CMC   C  CH3   0  -0.748  -12.8975  42.7322  41.9509
 DBV  CAC   C  CH2   0  -0.555  -10.7881  44.5078  40.2138
 DBV  CBC   C  CH2   0  -0.576  -10.2473  43.9311  38.9057
 DBV  CGC   C  C     0   0.551  -10.9547  42.6787  38.4654
 DBV  O1C   O  O     0  -0.435  -12.0890  42.3894  38.7523
 DBV  O2C   O  OH1   0  -0.595  -10.1923  41.9270  37.6766
 DBV  ND    N  NR15  0  -0.665  -12.1310  43.2932  45.4479
 DBV  C1D   C  CR15  0  -0.078  -11.2793  42.1411  45.5541
 DBV  C2D   C  CR5   0   0.088  -11.9450  41.3556  46.6455
 DBV  C3D   C  CR5   0  -0.094  -13.0432  42.0040  47.0795
 DBV  C4D   C  CR5   0   0.519  -13.1644  43.2785  46.3183
 DBV  CMD   C  CH3   0  -0.744  -11.3876  40.0544  47.0907
 DBV  CAD   C  C1    0  -0.253  -13.9579  41.5585  48.1176
 DBV  CBD   C  C2    0  -0.536  -15.0660  42.1752  48.5335
 DBV  OD    O  O     0  -0.482  -14.0085  44.1521  46.4372
 DBV  HNA   H  HNH1  0   0.413   -3.6013  44.3164  45.4141
 DBV  HMA1  H  HCH3  0   0.250   -2.0635  40.5906  48.9785
 DBV  HMA2  H  HCH3  0   0.257   -0.8276  41.7901  48.6100
 DBV  HMA3  H  HCH3  0   0.255   -2.1988  42.2336  49.6080
 DBV  HBA1  H  H     0   0.258   -3.8345  39.3609  44.7789
 DBV  HBA2  H  H     0   0.258   -4.1068  38.0212  46.0120
 DBV  HHA1  H  H     0   0.282   -5.3679  41.0057  44.7866
 DBV  HAA1  H  H     0   0.267   -3.7759  39.5386  47.8401
 DBV  HNB   H  HNR5  0   0.414   -7.3929  42.3733  43.7145
 DBV  HHB1  H  H     0   0.263   -8.0690  44.6989  40.8509
 DBV  HMB1  H  HCH3  0   0.254   -2.8049  44.0835  41.7561
 DBV  HMB2  H  HCH3  0   0.241   -2.8033  44.8085  43.3479
 DBV  HMB3  H  HCH3  0   0.255   -2.5942  43.0706  43.1748
 DBV  HAB1  H  HCH2  0   0.266   -4.3710  44.8995  40.2952
 DBV  HAB2  H  HCH2  0   0.261   -6.0471  45.3480  40.1512
 DBV  HBB1  H  HCH2  0   0.274   -4.0423  46.5965  42.1081
 DBV  HBB2  H  HCH2  0   0.296   -4.5241  47.2834  40.5788
 DBV  H2B1  H  HOH1  0   0.478   -6.4204  48.7531  43.2545
 DBV  HHC1  H  HCH2  0   0.264  -12.1539  40.9582  43.9721
 DBV  HHC2  H  HCH2  0   0.273  -10.4991  40.5102  44.3894
 DBV  HMC1  H  HCH3  0   0.234  -13.4365  43.0066  42.8594
 DBV  HMC2  H  HCH3  0   0.249  -13.2770  43.3496  41.1404
 DBV  HMC3  H  HCH3  0   0.242  -13.1649  41.6985  41.7221
 DBV  HAC1  H  HCH2  0   0.263  -11.8542  44.7100  40.1091
 DBV  HAC2  H  HCH2  0   0.262  -10.3136  45.4803  40.3692
 DBV  HBC1  H  HCH2  0   0.296  -10.3770  44.6670  38.1048
 DBV  HBC2  H  HCH2  0   0.266   -9.1742  43.7452  38.9654
 DBV  H2C1  H  HOH1  0   0.478  -10.6943  41.1576  37.3683
 DBV  HND   H  HNR5  0   0.402  -11.9274  44.0848  44.8583
 DBV  H1D1  H  HCR5  0   0.285  -10.2686  42.4329  45.8637
 DBV  HMD1  H  HCH3  0   0.262  -11.9183  39.6502  47.9490
 DBV  HMD2  H  HCH3  0   0.263  -11.4381  39.3133  46.2901
 DBV  HMD3  H  HCH3  0   0.261  -10.3344  40.1574  47.3582
 DBV  HAD1  H  H     0   0.248  -13.6961  40.6174  48.5904
 DBV  HBD1  H  H     0   0.250  -15.4056  43.1128  48.1208
 DBV  HBD2  H  H     0   0.242  -15.6678  41.7345  49.3168

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
 DBV  NA   C1A   single    1.370  0.020  1.370
 DBV  NA   C4A   single    1.382  0.020  1.382
 DBV  NA   HNA   single    0.860  0.020  1.020
 DBV  C1A  C2A   single    1.476  0.020  1.476
 DBV  C1A  OA    double    1.216  0.020  1.216
 DBV  C2A  C3A   double    1.352  0.020  1.352
 DBV  C2A  CMA   single    1.483  0.020  1.483
 DBV  C3A  C4A   single    1.469  0.020  1.469
 DBV  C3A  CAA   single    1.457  0.020  1.457
 DBV  C4A  CHA   double    1.346  0.020  1.346
 DBV  CMA  HMA1  single    0.970  0.020  1.090
 DBV  CMA  HMA2  single    0.970  0.020  1.090
 DBV  CMA  HMA3  single    0.970  0.020  1.090
 DBV  CBA  CAA   double    1.333  0.020  1.333
 DBV  CBA  HBA1  single    0.930  0.020  1.080
 DBV  CBA  HBA2  single    0.930  0.020  1.080
 DBV  CHA  C1B   single    1.442  0.020  1.442
 DBV  CHA  HHA1  single    0.930  0.020  1.080
 DBV  CAA  HAA1  single    0.930  0.020  1.080
 DBV  NB   C1B   aromatic  1.352  0.020  1.352
 DBV  NB   C4B   aromatic  1.364  0.020  1.364
 DBV  NB   HNB   single    0.860  0.020  1.020
 DBV  C1B  C2B   aromatic  1.401  0.020  1.401
 DBV  C2B  C3B   aromatic  1.406  0.020  1.406
 DBV  C2B  CMB   single    1.493  0.020  1.493
 DBV  C3B  C4B   aromatic  1.399  0.020  1.399
 DBV  C3B  CAB   single    1.494  0.020  1.494
 DBV  C4B  CHB   single    1.417  0.020  1.417
 DBV  CHB  C1C   double    1.362  0.020  1.362
 DBV  CHB  HHB1  single    0.930  0.020  1.080
 DBV  CMB  HMB1  single    0.970  0.020  1.090
 DBV  CMB  HMB2  single    0.970  0.020  1.090
 DBV  CMB  HMB3  single    0.970  0.020  1.090
 DBV  CAB  CBB   single    1.526  0.020  1.526
 DBV  CAB  HAB1  single    0.970  0.020  1.090
 DBV  CAB  HAB2  single    0.970  0.020  1.090
 DBV  CBB  CGB   single    1.504  0.020  1.504
 DBV  CBB  HBB1  single    0.970  0.020  1.090
 DBV  CBB  HBB2  single    0.970  0.020  1.090
 DBV  CGB  O1B   double    1.206  0.020  1.206
 DBV  CGB  O2B   single    1.329  0.020  1.329
 DBV  O2B  H2B1  single    0.850  0.020  0.980
 DBV  CHC  C4C   single    1.492  0.020  1.492
 DBV  CHC  C1D   single    1.539  0.020  1.539
 DBV  CHC  HHC1  single    0.970  0.020  1.090
 DBV  CHC  HHC2  single    0.970  0.020  1.090
 DBV  NC   C1C   single    1.389  0.020  1.389
 DBV  NC   C4C   double    1.302  0.020  1.302
 DBV  C1C  C2C   single    1.452  0.020  1.452
 DBV  C2C  C3C   double    1.363  0.020  1.363
 DBV  C2C  CAC   single    1.493  0.020  1.493
 DBV  C3C  C4C   single    1.455  0.020  1.455
 DBV  C3C  CMC   single    1.489  0.020  1.489
 DBV  CMC  HMC1  single    0.970  0.020  1.090
 DBV  CMC  HMC2  single    0.970  0.020  1.090
 DBV  CMC  HMC3  single    0.970  0.020  1.090
 DBV  CAC  CBC   single    1.528  0.020  1.528
 DBV  CAC  HAC1  single    0.970  0.020  1.090
 DBV  CAC  HAC2  single    0.970  0.020  1.090
 DBV  CBC  CGC   single    1.504  0.020  1.504
 DBV  CBC  HBC1  single    0.970  0.020  1.090
 DBV  CBC  HBC2  single    0.970  0.020  1.090
 DBV  CGC  O1C   double    1.205  0.020  1.205
 DBV  CGC  O2C   single    1.330  0.020  1.330
 DBV  O2C  H2C1  single    0.850  0.020  0.980
 DBV  ND   C1D   single    1.437  0.020  1.437
 DBV  ND   C4D   single    1.351  0.020  1.351
 DBV  ND   HND   single    0.860  0.020  1.020
 DBV  C1D  C2D   single    1.500  0.020  1.500
 DBV  C1D  H1D1  single    0.970  0.020  1.090
 DBV  C2D  C3D   double    1.347  0.020  1.347
 DBV  C2D  CMD   single    1.484  0.020  1.484
 DBV  C3D  C4D   single    1.490  0.020  1.490
 DBV  C3D  CAD   single    1.454  0.020  1.454
 DBV  C4D  OD    double    1.221  0.020  1.221
 DBV  CMD  HMD1  single    0.970  0.020  1.090
 DBV  CMD  HMD2  single    0.970  0.020  1.090
 DBV  CMD  HMD3  single    0.970  0.020  1.090
 DBV  CAD  CBD   double    1.335  0.020  1.335
 DBV  CAD  HAD1  single    0.930  0.020  1.080
 DBV  CBD  HBD1  single    0.930  0.020  1.080
 DBV  CBD  HBD2  single    0.930  0.020  1.080

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
 DBV  HNA   NA   C4A   124.04  3.000
 DBV  HNA   NA   C1A   122.81  3.000
 DBV  C4A   NA   C1A   111.39  3.000
 DBV  OA    C1A  C2A   128.00  3.000
 DBV  OA    C1A  NA    126.01  3.000
 DBV  C2A   C1A  NA    105.99  3.000
 DBV  CMA   C2A  C3A   130.18  3.000
 DBV  CMA   C2A  C1A   121.58  3.000
 DBV  C3A   C2A  C1A   108.23  3.000
 DBV  CAA   C3A  C4A   125.90  3.000
 DBV  CAA   C3A  C2A   125.86  3.000
 DBV  C4A   C3A  C2A   108.24  3.000
 DBV  CHA   C4A  C3A   127.40  3.000
 DBV  CHA   C4A  NA    126.46  3.000
 DBV  C3A   C4A  NA    105.96  3.000
 DBV  HMA3  CMA  HMA2  106.82  3.000
 DBV  HMA3  CMA  HMA1  108.12  3.000
 DBV  HMA2  CMA  HMA1  107.82  3.000
 DBV  HMA3  CMA  C2A   110.86  3.000
 DBV  HMA2  CMA  C2A   110.98  3.000
 DBV  HMA1  CMA  C2A   112.02  3.000
 DBV  HBA2  CBA  HBA1  116.68  3.000
 DBV  HBA2  CBA  CAA   120.45  3.000
 DBV  HBA1  CBA  CAA   122.85  3.000
 DBV  HHA1  CHA  C1B   116.70  3.000
 DBV  HHA1  CHA  C4A   117.03  3.000
 DBV  C1B   CHA  C4A   126.22  3.000
 DBV  HAA1  CAA  CBA   118.50  3.000
 DBV  HAA1  CAA  C3A   115.38  3.000
 DBV  CBA   CAA  C3A   126.06  3.000
 DBV  HNB   NB   C4B   121.66  3.000
 DBV  HNB   NB   C1B   127.68  3.000
 DBV  C4B   NB   C1B   110.58  3.000
 DBV  C2B   C1B  NB    107.77  3.000
 DBV  C2B   C1B  CHA   131.57  3.000
 DBV  NB    C1B  CHA   120.51  3.000
 DBV  CMB   C2B  C3B   125.56  3.000
 DBV  CMB   C2B  C1B   127.20  3.000
 DBV  C3B   C2B  C1B   106.99  3.000
 DBV  CAB   C3B  C4B   127.45  3.000
 DBV  CAB   C3B  C2B   125.20  3.000
 DBV  C4B   C3B  C2B   107.35  3.000
 DBV  CHB   C4B  C3B   129.49  3.000
 DBV  CHB   C4B  NB    123.21  3.000
 DBV  C3B   C4B  NB    107.30  3.000
 DBV  HHB1  CHB  C1C   117.72  3.000
 DBV  HHB1  CHB  C4B   115.81  3.000
 DBV  C1C   CHB  C4B   126.47  3.000
 DBV  HMB3  CMB  HMB2  107.38  3.000
 DBV  HMB3  CMB  HMB1  107.25  3.000
 DBV  HMB2  CMB  HMB1  106.43  3.000
 DBV  HMB3  CMB  C2B   111.74  3.000
 DBV  HMB2  CMB  C2B   113.14  3.000
 DBV  HMB1  CMB  C2B   110.57  3.000
 DBV  HAB2  CAB  HAB1  105.80  3.000
 DBV  HAB2  CAB  CBB   109.69  3.000
 DBV  HAB1  CAB  CBB   107.71  3.000
 DBV  HAB2  CAB  C3B   111.33  3.000
 DBV  HAB1  CAB  C3B   109.10  3.000
 DBV  CBB   CAB  C3B   112.90  3.000
 DBV  HBB2  CBB  HBB1  105.84  3.000
 DBV  HBB2  CBB  CGB   106.98  3.000
 DBV  HBB1  CBB  CGB   109.86  3.000
 DBV  HBB2  CBB  CAB   109.56  3.000
 DBV  HBB1  CBB  CAB   111.12  3.000
 DBV  CGB   CBB  CAB   113.13  3.000
 DBV  O2B   CGB  O1B   123.08  3.000
 DBV  O2B   CGB  CBB   112.04  3.000
 DBV  O1B   CGB  CBB   124.86  3.000
 DBV  H2B1  O2B  CGB   109.90  3.000
 DBV  HHC2  CHC  HHC1  107.82  3.000
 DBV  HHC2  CHC  C1D   108.47  3.000
 DBV  HHC1  CHC  C1D   109.21  3.000
 DBV  HHC2  CHC  C4C   109.42  3.000
 DBV  HHC1  CHC  C4C   111.09  3.000
 DBV  C1D   CHC  C4C   110.73  3.000
 DBV  C4C   NC   C1C   105.99  3.000
 DBV  C2C   C1C  NC    109.97  3.000
 DBV  C2C   C1C  CHB   127.04  3.000
 DBV  NC    C1C  CHB   122.96  3.000
 DBV  CAC   C2C  C3C   129.29  3.000
 DBV  CAC   C2C  C1C   124.98  3.000
 DBV  C3C   C2C  C1C   105.73  3.000
 DBV  CMC   C3C  C4C   124.73  3.000
 DBV  CMC   C3C  C2C   129.62  3.000
 DBV  C4C   C3C  C2C   105.65  3.000
 DBV  C3C   C4C  NC    112.66  3.000
 DBV  C3C   C4C  CHC   125.73  3.000
 DBV  NC    C4C  CHC   121.52  3.000
 DBV  HMC3  CMC  HMC2  107.21  3.000
 DBV  HMC3  CMC  HMC1  106.95  3.000
 DBV  HMC2  CMC  HMC1  107.78  3.000
 DBV  HMC3  CMC  C3C   111.41  3.000
 DBV  HMC2  CMC  C3C   111.74  3.000
 DBV  HMC1  CMC  C3C   111.50  3.000
 DBV  HAC2  CAC  HAC1  105.85  3.000
 DBV  HAC2  CAC  CBC   107.68  3.000
 DBV  HAC1  CAC  CBC   109.50  3.000
 DBV  HAC2  CAC  C2C   109.65  3.000
 DBV  HAC1  CAC  C2C   110.26  3.000
 DBV  CBC   CAC  C2C   113.58  3.000
 DBV  HBC2  CBC  HBC1  105.73  3.000
 DBV  HBC2  CBC  CGC   109.68  3.000
 DBV  HBC1  CBC  CGC   106.84  3.000
 DBV  HBC2  CBC  CAC   111.44  3.000
 DBV  HBC1  CBC  CAC   109.30  3.000
 DBV  CGC   CBC  CAC   113.47  3.000
 DBV  O2C   CGC  O1C   123.03  3.000
 DBV  O2C   CGC  CBC   112.00  3.000
 DBV  O1C   CGC  CBC   124.94  3.000
 DBV  H2C1  O2C  CGC   109.91  3.000
 DBV  HND   ND   C4D   122.68  3.000
 DBV  HND   ND   C1D   123.59  3.000
 DBV  C4D   ND   C1D   113.40  3.000
 DBV  H1D1  C1D  C2D   110.05  3.000
 DBV  H1D1  C1D  ND    110.72  3.000
 DBV  C2D   C1D  ND    102.15  3.000
 DBV  H1D1  C1D  CHC   108.26  3.000
 DBV  C2D   C1D  CHC   112.81  3.000
 DBV  ND    C1D  CHC   112.78  3.000
 DBV  CMD   C2D  C3D   129.16  3.000
 DBV  CMD   C2D  C1D   120.71  3.000
 DBV  C3D   C2D  C1D   110.13  3.000
 DBV  CAD   C3D  C4D   125.17  3.000
 DBV  CAD   C3D  C2D   126.56  3.000
 DBV  C4D   C3D  C2D   108.27  3.000
 DBV  OD    C4D  C3D   128.24  3.000
 DBV  OD    C4D  ND    125.73  3.000
 DBV  C3D   C4D  ND    106.03  3.000
 DBV  HMD3  CMD  HMD2  106.75  3.000
 DBV  HMD3  CMD  HMD1  108.23  3.000
 DBV  HMD2  CMD  HMD1  107.69  3.000
 DBV  HMD3  CMD  C2D   110.68  3.000
 DBV  HMD2  CMD  C2D   110.96  3.000
 DBV  HMD1  CMD  C2D   112.31  3.000
 DBV  HAD1  CAD  CBD   117.72  3.000
 DBV  HAD1  CAD  C3D   115.16  3.000
 DBV  CBD   CAD  C3D   127.12  3.000
 DBV  HBD2  CBD  HBD1  117.12  3.000
 DBV  HBD2  CBD  CAD   119.96  3.000
 DBV  HBD1  CBD  CAD   122.92  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
 DBV  CONST_01  C3B   C2B  C1B  NB      0.00   0.0  0
 DBV  CONST_02  C2B   C3B  C4B  NB      0.00   0.0  0
 DBV  CONST_03  C3B   C4B  NB   C1B     0.00   0.0  0
 DBV  CONST_04  C4B   C3B  C2B  C1B     0.00   0.0  0
 DBV  CONST_05  C4B   NB   C1B  C2B     0.00   0.0  0
 DBV  CONST_06  C4A   NA   C1A  C2A     0.00   0.0  0
 DBV  CONST_07  C3D   C4D  ND   C1D     0.00   0.0  0
 DBV  CONST_08  C4B   NB   C1B  CHA   180.00   0.0  0
 DBV  CONST_09  C3B   C2B  C1B  CHA   180.00   0.0  0
 DBV  CONST_10  CMB   C2B  C1B  NB    180.00   0.0  0
 DBV  CONST_11  CAB   C3B  C4B  NB    180.00   0.0  0
 DBV  CONST_12  CHB   C4B  NB   C1B   180.00   0.0  0
 DBV  CONST_13  CAB   C3B  C2B  C1B   180.00   0.0  0
 DBV  CONST_14  CHB   C4B  C3B  C2B   180.00   0.0  0
 DBV  CONST_15  CMB   C2B  C3B  C4B   180.00   0.0  0
 DBV  CONST_16  C1B   CHA  C4A  NA      0.00   0.0  0
 DBV  CONST_17  C1B   CHA  C4A  C3A   180.00   0.0  0
 DBV  CONST_18  OA    C1A  NA   C4A   180.00   0.0  0
 DBV  CONST_19  OD    C4D  ND   C1D   180.00   0.0  0
 DBV  CONST_20  HNB   NB   C1B  C2B   180.00   0.0  0
 DBV  CONST_21  HNA   NA   C1A  C2A   180.00   0.0  0
 DBV  CONST_22  HND   ND   C4D  C3D   180.00   0.0  0
 DBV  CONST_23  HHA1  CHA  C4A  NA    180.00   0.0  0
 DBV  CONST_24  H2B1  O2B  CGB  CBB   180.00   0.0  0
 DBV  CONST_25  H2C1  O2C  CGC  CBC   180.00   0.0  0
 DBV  Var_01    C2D   C3D  C4D  ND      1.28  30.0  1
 DBV  Var_02    C4D   C3D  C2D  C1D    -1.01  30.0  1
 DBV  Var_03    NC    C1C  CHB  C4B     2.37   0.0  2
 DBV  Var_04    NB    C1B  CHA  C4A  -143.38  30.0  2
 DBV  Var_05    C1C   CHB  C4B  NB      0.40  30.0  2
 DBV  Var_06    C1D   CHC  C4C  NC     76.71  30.0  2
 DBV  Var_07    CBA   CAA  C3A  C2A  -144.59  30.0  2
 DBV  Var_08    CBB   CAB  C3B  C2B   -71.45  30.0  2
 DBV  Var_09    CBC   CAC  C2C  C1C    70.92  30.0  3
 DBV  Var_10    CBD   CAD  C3D  C2D  -178.24  30.0  2
 DBV  Var_11    HMA1  CMA  C2A  C1A   179.55  30.0  3
 DBV  Var_12    HMB1  CMB  C2B  C1B   142.55  30.0  2
 DBV  Var_13    HMC1  CMC  C3C  C2C  -122.97  30.0  3
 DBV  Var_14    HMD1  CMD  C2D  C1D   174.48  30.0  3
 DBV  Var_15    CGB   CBB  CAB  C3B   -67.97  30.0  3
 DBV  Var_16    CGC   CBC  CAC  C2C    66.38  30.0  3
 DBV  Var_17    HBA1  CBA  CAA  C3A     0.43   0.0  2
 DBV  Var_18    HBD1  CBD  CAD  C3D    -0.20   0.0  2
 DBV  Var_19    O1B   CGB  CBB  CAB   -24.79  30.0  3
 DBV  Var_20    O1C   CGC  CBC  CAC    26.28  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
 DBV  chir_01  C1D  CHC  ND  C2D  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
 DBV  plan-1  NA    0.020
 DBV  plan-1  C1A   0.020
 DBV  plan-1  C2A   0.020
 DBV  plan-1  C3A   0.020
 DBV  plan-1  C4A   0.020
 DBV  plan-1  CMA   0.020
 DBV  plan-1  OA    0.020
 DBV  plan-1  CHA   0.020
 DBV  plan-1  CAA   0.020
 DBV  plan-1  C1B   0.020
 DBV  plan-1  HNA   0.020
 DBV  plan-1  HHA1  0.020
 DBV  plan-2  C3A   0.020
 DBV  plan-2  CBA   0.020
 DBV  plan-2  CAA   0.020
 DBV  plan-2  HBA1  0.020
 DBV  plan-2  HBA2  0.020
 DBV  plan-2  HAA1  0.020
 DBV  plan-3  C3D   0.020
 DBV  plan-3  CAD   0.020
 DBV  plan-3  CBD   0.020
 DBV  plan-3  HAD1  0.020
 DBV  plan-3  HBD1  0.020
 DBV  plan-3  HBD2  0.020
 DBV  plan-4  CHA   0.020
 DBV  plan-4  NB    0.020
 DBV  plan-4  C1B   0.020
 DBV  plan-4  C2B   0.020
 DBV  plan-4  C3B   0.020
 DBV  plan-4  C4B   0.020
 DBV  plan-4  CHB   0.020
 DBV  plan-4  CMB   0.020
 DBV  plan-4  CAB   0.020
 DBV  plan-4  HNB   0.020
 DBV  plan-5  C4B   0.020
 DBV  plan-5  CHB   0.020
 DBV  plan-5  CHC   0.020
 DBV  plan-5  NC    0.020
 DBV  plan-5  C1C   0.020
 DBV  plan-5  C2C   0.020
 DBV  plan-5  C3C   0.020
 DBV  plan-5  C4C   0.020
 DBV  plan-5  CMC   0.020
 DBV  plan-5  CAC   0.020
 DBV  plan-5  HHB1  0.020
 DBV  plan-6  ND    0.020
 DBV  plan-6  C1D   0.020
 DBV  plan-6  C3D   0.020
 DBV  plan-6  C4D   0.020
 DBV  plan-6  OD    0.020
 DBV  plan-6  HND   0.020
 DBV  plan-7  CBB   0.020
 DBV  plan-7  CGB   0.020
 DBV  plan-7  O1B   0.020
 DBV  plan-7  O2B   0.020
 DBV  plan-7  H2B1  0.020
 DBV  plan-8  CBC   0.020
 DBV  plan-8  CGC   0.020
 DBV  plan-8  O1C   0.020
 DBV  plan-8  O2C   0.020
 DBV  plan-8  H2C1  0.020

