# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:00:29 2020
#   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  77  43  .  2021-08-08  2021-08-08  
;
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  NR15   0  -0.781   1.5206  -1.0315   2.3677
 DBV  C1A   C  CR5    0   0.520   1.1988  -1.3797   3.6572
 DBV  C2A   C  CR5    0  -0.074   1.9756  -0.4814   4.5324
 DBV  C3A   C  CR5    0   0.046   2.7919   0.2624   3.7479
 DBV  C4A   C  CR5    0   0.426   2.5084  -0.0617   2.3492
 DBV  CMA   C  CH3    0  -0.747   1.7802  -0.4774   6.0024
 DBV  CBA   C  C2     0  -0.520   4.4702   1.2648   5.2602
 DBV  OA    O  O      0  -0.449   0.4322  -2.2654   3.9840
 DBV  CHA   C  C1     0  -0.450   3.0748   0.4919   1.2566
 DBV  CAA   C  C1     0  -0.281   3.7510   1.2860   4.1384
 DBV  NB    N  NR15   0  -0.757   1.3745   0.0050  -0.4450
 DBV  C1B   C  CR5    0   0.374   2.6434   0.3355  -0.1029
 DBV  C2B   C  CR5    0  -0.051   3.3621   0.5431  -1.2870
 DBV  C3B   C  CR5    0   0.046   2.4763   0.3368  -2.3567
 DBV  C4B   C  CR5    0   0.348   1.2299   0.0187  -1.8019
 DBV  CHB   C  C1     0  -0.472  -0.0222  -0.1855  -2.4338
 DBV  CMB   C  CH3    0  -0.753   4.8103   0.8830  -1.3968
 DBV  CAB   C  CH2    0  -0.533   2.8185   0.3876  -3.8082
 DBV  CBB   C  CH2    0  -0.579   3.3605  -0.9480  -4.3148
 DBV  CGB   C  C      0   0.415   3.7509  -0.9773  -5.8042
 DBV  O1B   O  O      0  -0.605   3.5932   0.0663  -6.4670
 DBV  O2B   O  OC    -1  -0.629   4.1974  -2.0640  -6.2269
 DBV  CHC   C  CH2    0  -0.515  -3.1288  -0.7357   1.2260
 DBV  NC    N  N      0  -0.576  -1.3280  -0.4369  -0.4127
 DBV  C1C   C  CR5    0   0.287  -1.2121  -0.3871  -1.7997
 DBV  C2C   C  CR5    0   0.100  -2.5189  -0.5560  -2.4069
 DBV  C3C   C  CR5    0  -0.058  -3.3926  -0.6958  -1.3693
 DBV  C4C   C  CR5    0   0.285  -2.5935  -0.6171  -0.1613
 DBV  CMC   C  CH3    0  -0.757  -4.8717  -0.8686  -1.4092
 DBV  CAC   C  CH2    0  -0.544  -2.8284  -0.4927  -3.8643
 DBV  CBC   C  CH2    0  -0.577  -3.1794   0.9281  -4.3053
 DBV  CGC   C  C      0   0.415  -3.5354   1.0879  -5.7946
 DBV  O1C   O  O      0  -0.605  -3.4256   0.0877  -6.5299
 DBV  O2C   O  OC    -1  -0.629  -3.9025   2.2292  -6.1440
 DBV  ND    N  NR15   0  -0.661  -1.4282   0.6521   2.3560
 DBV  C1D   C  CR15   0  -0.083  -2.0373  -0.6473   2.2892
 DBV  C2D   C  CR5    0   0.107  -2.5242  -0.8367   3.6958
 DBV  C3D   C  CR5    0  -0.096  -2.2071   0.2363   4.4450
 DBV  C4D   C  CR5    0   0.517  -1.5069   1.2222   3.5761
 DBV  CMD   C  CH3    0  -0.744  -3.1784  -2.1028   4.1051
 DBV  CAD   C  C1     0  -0.248  -2.4626   0.4024   5.8649
 DBV  CBD   C  C2     0  -0.536  -2.0879   1.4221   6.6399
 DBV  OD    O  O      0  -0.487  -1.0842   2.3281   3.8775
 DBV  HNA   H  HNR5   0   0.405   1.3064  -1.6323   1.5862
 DBV  HMA1  H  HCH3   0   0.256   0.7365  -0.6727   6.2492
 DBV  HMA2  H  HCH3   0   0.254   2.3785  -1.2503   6.4905
 DBV  HMA3  H  HCH3   0   0.249   2.0637   0.4793   6.4399
 DBV  HBA1  H  H      0   0.258   5.1627   2.0636   5.4877
 DBV  HBA2  H  H      0   0.257   4.4144   0.4515   5.9713
 DBV  HHA1  H  H      0   0.270   3.9214   1.1465   1.4161
 DBV  HAA1  H  H      0   0.264   3.8871   2.1114   3.4480
 DBV  HNB   H  HNR5   0   0.413   0.5588  -0.1000   0.1511
 DBV  HHB1  H  H      0   0.268  -0.0219  -0.1562  -3.5173
 DBV  HMB1  H  HCH3   0   0.247   5.4008   0.0231  -1.7208
 DBV  HMB2  H  HCH3   0   0.244   4.9779   1.6757  -2.1274
 DBV  HMB3  H  HCH3   0   0.245   5.2269   1.2194  -0.4478
 DBV  HAB1  H  HCH2   0   0.233   1.9435   0.6743  -4.3952
 DBV  HAB2  H  HCH2   0   0.233   3.5618   1.1701  -3.9771
 DBV  HBB1  H  HCH2   0   0.231   4.2340  -1.2416  -3.7216
 DBV  HBB2  H  HCH2   0   0.229   2.6178  -1.7332  -4.1357
 DBV  HHC1  H  HCH2   0   0.270  -3.6516  -1.6939   1.3151
 DBV  HHC2  H  HCH2   0   0.271  -3.8865   0.0360   1.4004
 DBV  HMC1  H  HCH3   0   0.243  -5.3929   0.0361  -1.0860
 DBV  HMC2  H  HCH3   0   0.246  -5.2202  -1.1010  -2.4153
 DBV  HMC3  H  HCH3   0   0.239  -5.2039  -1.6761  -0.7535
 DBV  HAC1  H  HCH2   0   0.233  -1.9855  -0.8623  -4.4517
 DBV  HAC2  H  HCH2   0   0.235  -3.6643  -1.1591  -4.0886
 DBV  HBC1  H  HCH2   0   0.229  -4.0138   1.3015  -3.7020
 DBV  HBC2  H  HCH2   0   0.230  -2.3425   1.5986  -4.0797
 DBV  HND   H  HNR5   0   0.395  -1.0160   1.1018   1.5555
 DBV  H1D1  H  HCR5   0   0.269  -1.2883  -1.4185   2.0774
 DBV  HMD1  H  HCH3   0   0.255  -3.5180  -2.0843   5.1382
 DBV  HMD2  H  HCH3   0   0.255  -4.0400  -2.3311   3.4747
 DBV  HMD3  H  HCH3   0   0.261  -2.4768  -2.9323   3.9951
 DBV  HAD1  H  H      0   0.241  -3.0130  -0.4079   6.3319
 DBV  HBD1  H  H      0   0.238  -2.3365   1.4207   7.6927
 DBV  HBD2  H  H      0   0.246  -1.5348   2.2705   6.2668

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    1.374  0.020  1.374
 DBV  NA   C4A   single    1.384  0.020  1.384
 DBV  NA   HNA   single    0.860  0.020  1.020
 DBV  C1A  C2A   single    1.475  0.020  1.475
 DBV  C1A  OA    double    1.216  0.020  1.216
 DBV  C2A  C3A   double    1.355  0.020  1.355
 DBV  C2A  CMA   single    1.483  0.020  1.483
 DBV  C3A  C4A   single    1.463  0.020  1.463
 DBV  C3A  CAA   single    1.456  0.020  1.456
 DBV  C4A  CHA   double    1.349  0.020  1.349
 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    1.435  0.020  1.435
 DBV  CHA  HHA1  single    0.930  0.020  1.080
 DBV  CAA  HAA1  single    0.930  0.020  1.080
 DBV  NB   C1B   aromatic  1.355  0.020  1.355
 DBV  NB   C4B   aromatic  1.365  0.020  1.365
 DBV  NB   HNB   single    0.860  0.020  1.020
 DBV  C1B  C2B   aromatic  1.401  0.020  1.401
 DBV  C2B  C3B   aromatic  1.404  0.020  1.404
 DBV  C2B  CMB   single    1.492  0.020  1.492
 DBV  C3B  C4B   aromatic  1.401  0.020  1.401
 DBV  C3B  CAB   single    1.492  0.020  1.492
 DBV  C4B  CHB   single    1.417  0.020  1.417
 DBV  CHB  C1C   double    1.363  0.020  1.363
 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    1.528  0.020  1.528
 DBV  CAB  HAB1  single    0.970  0.020  1.090
 DBV  CAB  HAB2  single    0.970  0.020  1.090
 DBV  CBB  CGB   single    1.540  0.020  1.540
 DBV  CBB  HBB1  single    0.970  0.020  1.090
 DBV  CBB  HBB2  single    0.970  0.020  1.090
 DBV  CGB  O1B   deloc     1.246  0.020  1.246
 DBV  CGB  O2B   deloc     1.249  0.020  1.249
 DBV  CHC  C4C   single    1.492  0.020  1.492
 DBV  CHC  C1D   single    1.526  0.020  1.526
 DBV  CHC  HHC1  single    0.970  0.020  1.090
 DBV  CHC  HHC2  single    0.970  0.020  1.090
 DBV  NC   C1C   single    1.393  0.020  1.393
 DBV  NC   C4C   double    1.303  0.020  1.303
 DBV  C1C  C2C   single    1.451  0.020  1.451
 DBV  C2C  C3C   double    1.364  0.020  1.364
 DBV  C2C  CAC   single    1.491  0.020  1.491
 DBV  C3C  C4C   single    1.451  0.020  1.451
 DBV  C3C  CMC   single    1.490  0.020  1.490
 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    1.540  0.020  1.540
 DBV  CBC  HBC1  single    0.970  0.020  1.090
 DBV  CBC  HBC2  single    0.970  0.020  1.090
 DBV  CGC  O1C   deloc     1.246  0.020  1.246
 DBV  CGC  O2C   deloc     1.249  0.020  1.249
 DBV  ND   C1D   single    1.437  0.020  1.437
 DBV  ND   C4D   single    1.349  0.020  1.349
 DBV  ND   HND   single    0.860  0.020  1.020
 DBV  C1D  C2D   single    1.501  0.020  1.501
 DBV  C1D  H1D1  single    0.970  0.020  1.090
 DBV  C2D  C3D   double    1.346  0.020  1.346
 DBV  C2D  CMD   single    1.483  0.020  1.483
 DBV  C3D  C4D   single    1.489  0.020  1.489
 DBV  C3D  CAD   single    1.452  0.020  1.452
 DBV  C4D  OD    double    1.222  0.020  1.222
 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    1.334  0.020  1.334
 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   123.94  3.000
 DBV  HNA   NA   C1A   121.77  3.000
 DBV  C4A   NA   C1A   110.93  3.000
 DBV  OA    C1A  C2A   128.03  3.000
 DBV  OA    C1A  NA    125.76  3.000
 DBV  C2A   C1A  NA    106.21  3.000
 DBV  CMA   C2A  C3A   130.69  3.000
 DBV  CMA   C2A  C1A   121.35  3.000
 DBV  C3A   C2A  C1A   107.94  3.000
 DBV  CAA   C3A  C4A   122.66  3.000
 DBV  CAA   C3A  C2A   128.87  3.000
 DBV  C4A   C3A  C2A   108.37  3.000
 DBV  CHA   C4A  C3A   126.99  3.000
 DBV  CHA   C4A  NA    126.70  3.000
 DBV  C3A   C4A  NA    106.30  3.000
 DBV  HMA3  CMA  HMA2  107.42  3.000
 DBV  HMA3  CMA  HMA1  108.39  3.000
 DBV  HMA2  CMA  HMA1  107.24  3.000
 DBV  HMA3  CMA  C2A   111.48  3.000
 DBV  HMA2  CMA  C2A   111.64  3.000
 DBV  HMA1  CMA  C2A   110.49  3.000
 DBV  HBA2  CBA  HBA1  116.75  3.000
 DBV  HBA2  CBA  CAA   122.51  3.000
 DBV  HBA1  CBA  CAA   120.72  3.000
 DBV  HHA1  CHA  C1B   116.16  3.000
 DBV  HHA1  CHA  C4A   117.21  3.000
 DBV  C1B   CHA  C4A   126.60  3.000
 DBV  HAA1  CAA  CBA   118.70  3.000
 DBV  HAA1  CAA  C3A   116.54  3.000
 DBV  CBA   CAA  C3A   124.75  3.000
 DBV  HNB   NB   C4B   119.96  3.000
 DBV  HNB   NB   C1B   128.98  3.000
 DBV  C4B   NB   C1B   110.35  3.000
 DBV  C2B   C1B  NB    107.65  3.000
 DBV  C2B   C1B  CHA   129.09  3.000
 DBV  NB    C1B  CHA   123.18  3.000
 DBV  CMB   C2B  C3B   126.15  3.000
 DBV  CMB   C2B  C1B   126.46  3.000
 DBV  C3B   C2B  C1B   107.37  3.000
 DBV  CAB   C3B  C4B   126.66  3.000
 DBV  CAB   C3B  C2B   126.25  3.000
 DBV  C4B   C3B  C2B   107.04  3.000
 DBV  CHB   C4B  C3B   129.96  3.000
 DBV  CHB   C4B  NB    122.38  3.000
 DBV  C3B   C4B  NB    107.56  3.000
 DBV  HHB1  CHB  C1C   117.98  3.000
 DBV  HHB1  CHB  C4B   116.20  3.000
 DBV  C1C   CHB  C4B   125.80  3.000
 DBV  HMB3  CMB  HMB2  107.46  3.000
 DBV  HMB3  CMB  HMB1  107.14  3.000
 DBV  HMB2  CMB  HMB1  106.88  3.000
 DBV  HMB3  CMB  C2B   112.17  3.000
 DBV  HMB2  CMB  C2B   111.35  3.000
 DBV  HMB1  CMB  C2B   111.56  3.000
 DBV  HAB2  CAB  HAB1  105.91  3.000
 DBV  HAB2  CAB  CBB   109.49  3.000
 DBV  HAB1  CAB  CBB   109.61  3.000
 DBV  HAB2  CAB  C3B   109.32  3.000
 DBV  HAB1  CAB  C3B   110.37  3.000
 DBV  CBB   CAB  C3B   111.97  3.000
 DBV  HBB2  CBB  HBB1  105.06  3.000
 DBV  HBB2  CBB  CGB   108.43  3.000
 DBV  HBB1  CBB  CGB   108.44  3.000
 DBV  HBB2  CBB  CAB   109.39  3.000
 DBV  HBB1  CBB  CAB   109.73  3.000
 DBV  CGB   CBB  CAB   115.29  3.000
 DBV  O2B   CGB  O1B   126.44  3.000
 DBV  O2B   CGB  CBB   115.77  3.000
 DBV  O1B   CGB  CBB   117.80  3.000
 DBV  HHC2  CHC  HHC1  105.86  3.000
 DBV  HHC2  CHC  C1D   110.06  3.000
 DBV  HHC1  CHC  C1D   109.60  3.000
 DBV  HHC2  CHC  C4C   109.89  3.000
 DBV  HHC1  CHC  C4C   108.45  3.000
 DBV  C1D   CHC  C4C   112.74  3.000
 DBV  C4C   NC   C1C   106.14  3.000
 DBV  C2C   C1C  NC    109.73  3.000
 DBV  C2C   C1C  CHB   127.49  3.000
 DBV  NC    C1C  CHB   122.76  3.000
 DBV  CAC   C2C  C3C   127.95  3.000
 DBV  CAC   C2C  C1C   126.23  3.000
 DBV  C3C   C2C  C1C   105.70  3.000
 DBV  CMC   C3C  C4C   125.15  3.000
 DBV  CMC   C3C  C2C   128.88  3.000
 DBV  C4C   C3C  C2C   105.97  3.000
 DBV  C3C   C4C  NC    112.46  3.000
 DBV  C3C   C4C  CHC   124.92  3.000
 DBV  NC    C4C  CHC   122.62  3.000
 DBV  HMC3  CMC  HMC2  107.42  3.000
 DBV  HMC3  CMC  HMC1  106.83  3.000
 DBV  HMC2  CMC  HMC1  107.28  3.000
 DBV  HMC3  CMC  C3C   111.82  3.000
 DBV  HMC2  CMC  C3C   111.53  3.000
 DBV  HMC1  CMC  C3C   111.68  3.000
 DBV  HAC2  CAC  HAC1  105.89  3.000
 DBV  HAC2  CAC  CBC   109.40  3.000
 DBV  HAC1  CAC  CBC   109.68  3.000
 DBV  HAC2  CAC  C2C   109.49  3.000
 DBV  HAC1  CAC  C2C   110.56  3.000
 DBV  CBC   CAC  C2C   111.66  3.000
 DBV  HBC2  CBC  HBC1  105.06  3.000
 DBV  HBC2  CBC  CGC   108.19  3.000
 DBV  HBC1  CBC  CGC   108.74  3.000
 DBV  HBC2  CBC  CAC   109.51  3.000
 DBV  HBC1  CBC  CAC   109.45  3.000
 DBV  CGC   CBC  CAC   115.38  3.000
 DBV  O2C   CGC  O1C   126.46  3.000
 DBV  O2C   CGC  CBC   115.69  3.000
 DBV  O1C   CGC  CBC   117.84  3.000
 DBV  HND   ND   C4D   123.67  3.000
 DBV  HND   ND   C1D   122.74  3.000
 DBV  C4D   ND   C1D   113.55  3.000
 DBV  H1D1  C1D  C2D   108.31  3.000
 DBV  H1D1  C1D  ND    110.84  3.000
 DBV  C2D   C1D  ND    102.01  3.000
 DBV  H1D1  C1D  CHC   108.27  3.000
 DBV  C2D   C1D  CHC   114.43  3.000
 DBV  ND    C1D  CHC   112.83  3.000
 DBV  CMD   C2D  C3D   129.11  3.000
 DBV  CMD   C2D  C1D   120.64  3.000
 DBV  C3D   C2D  C1D   110.16  3.000
 DBV  CAD   C3D  C4D   125.27  3.000
 DBV  CAD   C3D  C2D   126.42  3.000
 DBV  C4D   C3D  C2D   108.28  3.000
 DBV  OD    C4D  C3D   128.18  3.000
 DBV  OD    C4D  ND    125.83  3.000
 DBV  C3D   C4D  ND    105.98  3.000
 DBV  HMD3  CMD  HMD2  106.86  3.000
 DBV  HMD3  CMD  HMD1  108.01  3.000
 DBV  HMD2  CMD  HMD1  107.80  3.000
 DBV  HMD3  CMD  C2D   109.72  3.000
 DBV  HMD2  CMD  C2D   111.55  3.000
 DBV  HMD1  CMD  C2D   112.67  3.000
 DBV  HAD1  CAD  CBD   117.59  3.000
 DBV  HAD1  CAD  C3D   115.12  3.000
 DBV  CBD   CAD  C3D   127.29  3.000
 DBV  HBD2  CBD  HBD1  117.08  3.000
 DBV  HBD2  CBD  CAD   122.94  3.000
 DBV  HBD1  CBD  CAD   119.98  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
 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  OA    C1A  NA   C4A   180.00   0.0  0
 DBV  CONST_17  OD    C4D  ND   C1D   180.00   0.0  0
 DBV  CONST_18  HNB   NB   C1B  C2B   180.00   0.0  0
 DBV  CONST_20  HND   ND   C4D  C3D   180.00   0.0  0
 DBV  CONST_21  HBA1  CBA  CAA  C3A   180.00   0.0  0
 DBV  CONST_22  HBA2  CBA  CAA  C3A     0.00   0.0  0
 DBV  Var_01    C2D   C3D  C4D  ND     -1.22  30.0  1
 DBV  Var_02    C4D   C3D  C2D  C1D     0.96  30.0  1
 DBV  Var_03    C1B   CHA  C4A  NA      9.64  30.0  2
 DBV  Var_04    NB    C1B  CHA  C4A    23.75  30.0  2
 DBV  Var_05    C1C   CHB  C4B  NB      1.44  30.0  2
 DBV  Var_06    NC    C1C  CHB  C4B    -1.07  30.0  2
 DBV  Var_07    C1D   CHC  C4C  NC     -0.99  30.0  2
 DBV  Var_08    CBA   CAA  C3A  C2A    34.25  30.0  2
 DBV  Var_09    CBB   CAB  C3B  C2B    85.09  30.0  2
 DBV  Var_10    CBC   CAC  C2C  C1C   -90.10  30.0  3
 DBV  Var_11    CBD   CAD  C3D  C2D   175.78  30.0  2
 DBV  Var_12    HMA1  CMA  C2A  C1A   -34.26  30.0  3
 DBV  Var_13    HMB1  CMB  C2B  C1B   104.97  30.0  2
 DBV  Var_14    HMC1  CMC  C3C  C2C  -107.19  30.0  3
 DBV  Var_15    HMD1  CMD  C2D  C1D  -177.53  30.0  3
 DBV  Var_16    CGB   CBB  CAB  C3B  -179.47  30.0  3
 DBV  Var_17    CGC   CBC  CAC  C2C  -179.12  30.0  3
 DBV  Var_18    HBD1  CBD  CAD  C3D  -179.48   0.0  2
 DBV  Var_19    O1B   CGB  CBB  CAB    -0.25  30.0  3
 DBV  Var_20    O1C   CGC  CBC  CAC    -4.64  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  HNA   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  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-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-8  CBC   0.020
 DBV  plan-8  CGC   0.020
 DBV  plan-8  O1C   0.020
 DBV  plan-8  O2C   0.020

