# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 20:24:41 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=C/1[C@H](C)C(=O)NC/1=C/c2[nH]c(/C=C/3[NH+]=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C/3CCC(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
 LBV  LBV  '3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  78  43  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LBV
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
 LBV  C1A   C  CR5    0   0.584   3.6970   1.2495  -1.9664
 LBV  C1B   C  CR5    0   0.428   0.1772   2.6309   0.2702
 LBV  O1B   O  O      0  -0.601  -6.1611   3.6291   0.7256
 LBV  C1C   C  CR5    0   0.355  -1.7438  -1.2640  -0.0840
 LBV  O1C   O  OC    -1  -0.628  -6.9248  -3.1781   1.1711
 LBV  C1D   C  CR5    0   0.428   2.1495  -3.2005   0.2924
 LBV  C2A   C  CR15   0  -0.470   4.7421   2.1613  -1.3662
 LBV  C2B   C  CR5    0  -0.032  -0.9910   3.3642   0.6229
 LBV  O2B   O  OC    -1  -0.627  -6.1140   4.3179  -1.3932
 LBV  C2C   C  CR5    0   0.080  -2.4423  -2.4025  -0.5039
 LBV  O2C   O  O      0  -0.602  -6.6342  -2.9390  -1.0255
 LBV  C2D   C  CR5    0   0.016   3.3297  -3.9414   0.7155
 LBV  C3A   C  CR5    0   0.080   3.9715   2.9262  -0.3234
 LBV  C3B   C  CR5    0   0.075  -2.0617   2.5002   0.5605
 LBV  C3C   C  CR5    0  -0.025  -1.5374  -3.4724  -0.5153
 LBV  C3D   C  CR5    0  -0.086   4.3776  -3.0804   0.7814
 LBV  C4A   C  CR5    0   0.505   2.5593   2.5637  -0.4456
 LBV  C4B   C  CR5    0   0.398  -1.5568   1.2095   0.2049
 LBV  C4C   C  CR5    0   0.377  -0.3014  -2.9780  -0.0928
 LBV  C4D   C  CR5    0   0.518   3.8986  -1.7475   0.3393
 LBV  CAA   C  C1     0  -0.289   4.4684   3.7393   0.6126
 LBV  CAB   C  CH2    0  -0.547  -3.4976   2.8360   0.7688
 LBV  CAC   C  CH2    0  -0.538  -3.8918  -2.4800  -0.8412
 LBV  CAD   C  C1     0  -0.253   5.7316  -3.3840   1.1949
 LBV  CBA   C  CH3    0  -0.719   5.9048   4.0710   0.8020
 LBV  CBB   C  CH2    0  -0.578  -4.1231   3.4055  -0.5048
 LBV  CBC   C  CH2    0  -0.581  -4.7210  -2.8081   0.4017
 LBV  CBD   C  C2     0  -0.539   6.7513  -2.5273   1.2968
 LBV  CGB   C  C      0   0.418  -5.6013   3.8196  -0.3707
 LBV  CGC   C  C      0   0.414  -6.2306  -2.9875   0.1519
 LBV  CHB   C  C1     0  -0.505   1.5043   3.1228   0.2090
 LBV  CHC   C  C1     0  -0.442  -2.2493   0.0329   0.0807
 LBV  CHD   C  C1     0  -0.465   0.9035  -3.7054   0.1508
 LBV  CMA   C  CH3    0  -0.652   5.3499   3.0413  -2.4620
 LBV  CMB   C  CH3    0  -0.769  -1.0000   4.8200   0.9379
 LBV  CMC   C  CH3    0  -0.844  -1.8537  -4.8689  -0.9274
 LBV  CMD   C  CH3    0  -0.851   3.2872  -5.3886   1.0490
 LBV  N_A   N  NR15   0  -0.771   2.4861   1.5473  -1.3670
 LBV  O_A   O  O      0  -0.430   3.8308   0.4468  -2.8541
 LBV  N_B   N  NR15   0  -0.771  -0.1939   1.3610   0.0313
 LBV  N_C   N  NR15   1  -0.780  -0.4252  -1.6319   0.1258
 LBV  N_D   N  NR15   0  -0.785   2.5461  -1.8867   0.1172
 LBV  O_D   O  O      0  -0.425   4.5209  -0.7188   0.1778
 LBV  H2A   H  HCR5   0   0.314   5.5269   1.5507  -0.9135
 LBV  HAA1  H  H      0   0.257   3.7836   4.2047   1.3144
 LBV  HAB1  H  HCH2   0   0.240  -4.0534   1.9561   1.0951
 LBV  HAB2  H  HCH2   0   0.249  -3.5853   3.5628   1.5779
 LBV  HAC1  H  HCH2   0   0.233  -4.2351  -1.5430  -1.2836
 LBV  HAC2  H  HCH2   0   0.248  -4.0479  -3.2482  -1.6002
 LBV  HAD1  H  H      0   0.251   5.9174  -4.4219   1.4483
 LBV  HBA1  H  HCH3   0   0.257   6.0893   5.1164   0.5421
 LBV  HBA2  H  HCH3   0   0.256   6.1795   3.9623   1.8523
 LBV  HBA3  H  HCH3   0   0.255   6.5724   3.4522   0.2061
 LBV  HBB1  H  HCH2   0   0.235  -3.5480   4.2749  -0.8399
 LBV  HBB2  H  HCH2   0   0.233  -4.0390   2.6733  -1.3149
 LBV  HBC1  H  HCH2   0   0.242  -4.3401  -3.7256   0.8641
 LBV  HBC2  H  HCH2   0   0.228  -4.5796  -2.0278   1.1569
 LBV  HBD1  H  H      0   0.243   7.7196  -2.8805   1.6236
 LBV  HBD2  H  H      0   0.255   6.6654  -1.4758   1.0679
 LBV  HHB1  H  H      0   0.277   1.6918   4.0364   0.7558
 LBV  HHC1  H  H      0   0.273  -3.3283   0.1142   0.1141
 LBV  HHD1  H  H      0   0.284   0.7997  -4.7775   0.2476
 LBV  HMA1  H  HCH3   0   0.235   4.5857   3.6265  -2.9737
 LBV  HMA2  H  HCH3   0   0.254   6.0702   3.7341  -2.0311
 LBV  HMA3  H  HCH3   0   0.246   5.8691   2.4308  -3.1995
 LBV  HMB1  H  HCH3   0   0.248  -0.7013   5.4139   0.0724
 LBV  HMB2  H  HCH3   0   0.251  -1.9908   5.1539   1.2393
 LBV  HMB3  H  HCH3   0   0.278  -0.3105   5.0610   1.7487
 LBV  HMC1  H  HCH3   0   0.303  -2.1141  -4.9214  -1.9861
 LBV  HMC2  H  HCH3   0   0.292  -1.0173  -5.5463  -0.7658
 LBV  HMC3  H  HCH3   0   0.282  -2.7056  -5.2568  -0.3671
 LBV  HMD1  H  HCH3   0   0.324   2.9614  -5.9755   0.1889
 LBV  HMD2  H  HCH3   0   0.281   4.2582  -5.7662   1.3583
 LBV  HMD3  H  HCH3   0   0.314   2.5807  -5.5812   1.8574
 LBV  HAD   H  HNR5   0   0.461   1.6251   1.2647  -1.8162
 LBV  HAE   H  HNR5   0   0.432   0.4346   0.6103  -0.1894
 LBV  HAF   H  HNR5   0   0.456   0.1248  -1.1968   0.8544
 LBV  HAG   H  HNR5   0   0.443   2.0520  -1.2328  -0.4682

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
 LBV  C1A  N_A   single    1.384  0.020  1.384
 LBV  C1A  C2A   single    1.511  0.020  1.511
 LBV  C1B  C2B   aromatic  1.424  0.020  1.424
 LBV  C1B  CHB   single    1.417  0.020  1.417
 LBV  O1B  CGB   deloc     1.246  0.020  1.246
 LBV  C1C  CHC   double    1.402  0.020  1.402
 LBV  C1D  CHD   double    1.352  0.020  1.352
 LBV  C2A  CMA   single    1.531  0.020  1.531
 LBV  C2A  C3A   single    1.505  0.020  1.505
 LBV  C2B  CMB   single    1.489  0.020  1.489
 LBV  C2C  C1C   single    1.400  0.020  1.400
 LBV  O2C  CGC   deloc     1.246  0.020  1.246
 LBV  C2D  C1D   single    1.456  0.020  1.456
 LBV  C2D  CMD   single    1.486  0.020  1.486
 LBV  C3A  CAA   double    1.336  0.020  1.336
 LBV  C3B  C2B   aromatic  1.377  0.020  1.377
 LBV  C3B  CAB   single    1.489  0.020  1.489
 LBV  C3C  C2C   double    1.401  0.020  1.401
 LBV  C3C  C4C   single    1.397  0.020  1.397
 LBV  C3D  C2D   double    1.358  0.020  1.358
 LBV  C4A  C3A   single    1.463  0.020  1.463
 LBV  C4A  CHB   double    1.362  0.020  1.362
 LBV  C4B  C3B   aromatic  1.431  0.020  1.431
 LBV  C4B  N_B   aromatic  1.382  0.020  1.382
 LBV  C4C  N_C   double    1.369  0.020  1.369
 LBV  C4D  C3D   single    1.484  0.020  1.484
 LBV  C4D  N_D   single    1.378  0.020  1.378
 LBV  CAA  CBA   single    1.486  0.020  1.486
 LBV  CAC  C2C   single    1.490  0.020  1.490
 LBV  CAC  CBC   single    1.530  0.020  1.530
 LBV  CAD  C3D   single    1.448  0.020  1.448
 LBV  CBB  CAB   single    1.529  0.020  1.529
 LBV  CBB  CGB   single    1.541  0.020  1.541
 LBV  CBD  CAD   double    1.336  0.020  1.336
 LBV  CGB  O2B   deloc     1.248  0.020  1.248
 LBV  CGC  O1C   deloc     1.248  0.020  1.248
 LBV  CGC  CBC   single    1.541  0.020  1.541
 LBV  CHC  C4B   single    1.371  0.020  1.371
 LBV  CHD  C4C   single    1.428  0.020  1.428
 LBV  CMC  C3C   single    1.490  0.020  1.490
 LBV  N_A  C4A   single    1.374  0.020  1.374
 LBV  O_A  C1A   double    1.204  0.020  1.204
 LBV  N_B  C1B   aromatic  1.344  0.020  1.344
 LBV  N_C  C1C   single    1.385  0.020  1.385
 LBV  N_D  C1D   single    1.383  0.020  1.383
 LBV  O_D  C4D   double    1.213  0.020  1.213
 LBV  C2A  H2A   single    0.970  0.020  1.090
 LBV  CAA  HAA1  single    0.930  0.020  1.080
 LBV  CAB  HAB1  single    0.970  0.020  1.090
 LBV  CAB  HAB2  single    0.970  0.020  1.090
 LBV  CAC  HAC1  single    0.970  0.020  1.090
 LBV  CAC  HAC2  single    0.970  0.020  1.090
 LBV  CAD  HAD1  single    0.930  0.020  1.080
 LBV  CBA  HBA1  single    0.970  0.020  1.090
 LBV  CBA  HBA2  single    0.970  0.020  1.090
 LBV  CBA  HBA3  single    0.970  0.020  1.090
 LBV  CBB  HBB1  single    0.970  0.020  1.090
 LBV  CBB  HBB2  single    0.970  0.020  1.090
 LBV  CBC  HBC1  single    0.970  0.020  1.090
 LBV  CBC  HBC2  single    0.970  0.020  1.090
 LBV  CBD  HBD1  single    0.930  0.020  1.080
 LBV  CBD  HBD2  single    0.930  0.020  1.080
 LBV  CHB  HHB1  single    0.930  0.020  1.080
 LBV  CHC  HHC1  single    0.930  0.020  1.080
 LBV  CHD  HHD1  single    0.930  0.020  1.080
 LBV  CMA  HMA1  single    0.970  0.020  1.090
 LBV  CMA  HMA2  single    0.970  0.020  1.090
 LBV  CMA  HMA3  single    0.970  0.020  1.090
 LBV  CMB  HMB1  single    0.970  0.020  1.090
 LBV  CMB  HMB2  single    0.970  0.020  1.090
 LBV  CMB  HMB3  single    0.970  0.020  1.090
 LBV  CMC  HMC1  single    0.970  0.020  1.090
 LBV  CMC  HMC2  single    0.970  0.020  1.090
 LBV  CMC  HMC3  single    0.970  0.020  1.090
 LBV  CMD  HMD1  single    0.970  0.020  1.090
 LBV  CMD  HMD2  single    0.970  0.020  1.090
 LBV  CMD  HMD3  single    0.970  0.020  1.090
 LBV  N_A  HAD   single    0.890  0.020  1.040
 LBV  N_B  HAE   single    0.860  0.020  1.020
 LBV  N_C  HAF   single    0.890  0.020  1.040
 LBV  N_D  HAG   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
 LBV  O_A   C1A  N_A   124.06  3.000
 LBV  O_A   C1A  C2A   128.18  3.000
 LBV  N_A   C1A  C2A   107.66  3.000
 LBV  N_B   C1B  CHB   125.37  3.000
 LBV  N_B   C1B  C2B   107.70  3.000
 LBV  CHB   C1B  C2B   126.91  3.000
 LBV  N_C   C1C  CHC   124.84  3.000
 LBV  N_C   C1C  C2C   107.73  3.000
 LBV  CHC   C1C  C2C   127.42  3.000
 LBV  N_D   C1D  CHD   127.27  3.000
 LBV  N_D   C1D  C2D   106.72  3.000
 LBV  CHD   C1D  C2D   125.97  3.000
 LBV  H2A   C2A  CMA   109.42  3.000
 LBV  H2A   C2A  C3A   111.39  3.000
 LBV  CMA   C2A  C3A   114.01  3.000
 LBV  H2A   C2A  C1A   108.91  3.000
 LBV  C3A   C2A  C1A   103.16  3.000
 LBV  CMA   C2A  C1A   109.69  3.000
 LBV  CMB   C2B  C3B   128.17  3.000
 LBV  C3B   C2B  C1B   107.67  3.000
 LBV  CMB   C2B  C1B   124.11  3.000
 LBV  CAC   C2C  C3C   125.92  3.000
 LBV  CAC   C2C  C1C   126.54  3.000
 LBV  C3C   C2C  C1C   107.52  3.000
 LBV  CMD   C2D  C3D   128.96  3.000
 LBV  C3D   C2D  C1D   108.48  3.000
 LBV  CMD   C2D  C1D   122.52  3.000
 LBV  CAA   C3A  C4A   124.64  3.000
 LBV  C4A   C3A  C2A   108.08  3.000
 LBV  CAA   C3A  C2A   127.18  3.000
 LBV  CAB   C3B  C4B   125.34  3.000
 LBV  C4B   C3B  C2B   107.62  3.000
 LBV  CAB   C3B  C2B   126.99  3.000
 LBV  CMC   C3C  C4C   127.11  3.000
 LBV  CMC   C3C  C2C   125.50  3.000
 LBV  C4C   C3C  C2C   107.39  3.000
 LBV  CAD   C3D  C4D   125.13  3.000
 LBV  CAD   C3D  C2D   127.05  3.000
 LBV  C4D   C3D  C2D   107.82  3.000
 LBV  N_A   C4A  CHB   125.79  3.000
 LBV  N_A   C4A  C3A   106.90  3.000
 LBV  CHB   C4A  C3A   127.30  3.000
 LBV  N_B   C4B  CHC   125.51  3.000
 LBV  CHC   C4B  C3B   128.20  3.000
 LBV  N_B   C4B  C3B   106.28  3.000
 LBV  N_C   C4C  CHD   123.34  3.000
 LBV  CHD   C4C  C3C   128.16  3.000
 LBV  N_C   C4C  C3C   108.43  3.000
 LBV  O_D   C4D  N_D   124.60  3.000
 LBV  O_D   C4D  C3D   129.48  3.000
 LBV  N_D   C4D  C3D   105.91  3.000
 LBV  HAA1  CAA  CBA   115.58  3.000
 LBV  HAA1  CAA  C3A   118.65  3.000
 LBV  CBA   CAA  C3A   125.78  3.000
 LBV  HAB2  CAB  HAB1  105.93  3.000
 LBV  HAB2  CAB  CBB   109.68  3.000
 LBV  HAB1  CAB  CBB   109.95  3.000
 LBV  HAB2  CAB  C3B   109.36  3.000
 LBV  HAB1  CAB  C3B   110.56  3.000
 LBV  CBB   CAB  C3B   111.22  3.000
 LBV  HAC2  CAC  HAC1  106.10  3.000
 LBV  HAC2  CAC  CBC   109.67  3.000
 LBV  HAC1  CAC  CBC   110.05  3.000
 LBV  HAC2  CAC  C2C   109.47  3.000
 LBV  HAC1  CAC  C2C   110.68  3.000
 LBV  CBC   CAC  C2C   110.76  3.000
 LBV  HAD1  CAD  CBD   117.73  3.000
 LBV  HAD1  CAD  C3D   115.32  3.000
 LBV  CBD   CAD  C3D   126.95  3.000
 LBV  HBA3  CBA  HBA2  108.43  3.000
 LBV  HBA3  CBA  HBA1  108.07  3.000
 LBV  HBA2  CBA  HBA1  106.37  3.000
 LBV  HBA3  CBA  CAA   113.35  3.000
 LBV  HBA2  CBA  CAA   110.10  3.000
 LBV  HBA1  CBA  CAA   110.26  3.000
 LBV  HBB2  CBB  HBB1  105.31  3.000
 LBV  HBB2  CBB  CGB   108.52  3.000
 LBV  HBB1  CBB  CGB   108.49  3.000
 LBV  HBB2  CBB  CAB   109.61  3.000
 LBV  HBB1  CBB  CAB   109.62  3.000
 LBV  CGB   CBB  CAB   114.84  3.000
 LBV  HBC2  CBC  HBC1  105.12  3.000
 LBV  HBC2  CBC  CGC   108.74  3.000
 LBV  HBC1  CBC  CGC   108.15  3.000
 LBV  HBC2  CBC  CAC   109.73  3.000
 LBV  HBC1  CBC  CAC   109.52  3.000
 LBV  CGC   CBC  CAC   115.11  3.000
 LBV  HBD2  CBD  HBD1  116.97  3.000
 LBV  HBD2  CBD  CAD   123.22  3.000
 LBV  HBD1  CBD  CAD   119.81  3.000
 LBV  CBB   CGB  O2B   115.48  3.000
 LBV  O2B   CGB  O1B   126.71  3.000
 LBV  CBB   CGB  O1B   117.81  3.000
 LBV  CBC   CGC  O2C   117.79  3.000
 LBV  CBC   CGC  O1C   115.50  3.000
 LBV  O2C   CGC  O1C   126.71  3.000
 LBV  HHB1  CHB  C4A   117.11  3.000
 LBV  HHB1  CHB  C1B   115.72  3.000
 LBV  C4A   CHB  C1B   127.16  3.000
 LBV  HHC1  CHC  C4B   115.86  3.000
 LBV  HHC1  CHC  C1C   115.63  3.000
 LBV  C4B   CHC  C1C   128.51  3.000
 LBV  HHD1  CHD  C4C   116.05  3.000
 LBV  HHD1  CHD  C1D   116.70  3.000
 LBV  C4C   CHD  C1D   127.24  3.000
 LBV  HMA3  CMA  HMA2  108.03  3.000
 LBV  HMA3  CMA  HMA1  108.49  3.000
 LBV  HMA2  CMA  HMA1  107.95  3.000
 LBV  HMA3  CMA  C2A   110.59  3.000
 LBV  HMA2  CMA  C2A   110.19  3.000
 LBV  HMA1  CMA  C2A   111.48  3.000
 LBV  HMB3  CMB  HMB2  107.56  3.000
 LBV  HMB3  CMB  HMB1  107.22  3.000
 LBV  HMB2  CMB  HMB1  107.57  3.000
 LBV  HMB3  CMB  C2B   111.67  3.000
 LBV  HMB2  CMB  C2B   111.34  3.000
 LBV  HMB1  CMB  C2B   111.26  3.000
 LBV  HMC3  CMC  HMC2  107.61  3.000
 LBV  HMC3  CMC  HMC1  107.15  3.000
 LBV  HMC2  CMC  HMC1  107.30  3.000
 LBV  HMC3  CMC  C3C   110.91  3.000
 LBV  HMC2  CMC  C3C   112.28  3.000
 LBV  HMC1  CMC  C3C   111.34  3.000
 LBV  HMD3  CMD  HMD2  107.84  3.000
 LBV  HMD3  CMD  HMD1  107.20  3.000
 LBV  HMD2  CMD  HMD1  107.71  3.000
 LBV  HMD3  CMD  C2D   110.91  3.000
 LBV  HMD2  CMD  C2D   112.14  3.000
 LBV  HMD1  CMD  C2D   110.83  3.000
 LBV  HAD   N_A  C4A   123.36  3.000
 LBV  HAD   N_A  C1A   119.50  3.000
 LBV  C4A   N_A  C1A   113.77  3.000
 LBV  HAE   N_B  C4B   124.27  3.000
 LBV  HAE   N_B  C1B   124.94  3.000
 LBV  C4B   N_B  C1B   110.69  3.000
 LBV  HAF   N_C  C4C   119.26  3.000
 LBV  HAF   N_C  C1C   120.84  3.000
 LBV  C4C   N_C  C1C   108.84  3.000
 LBV  HAG   N_D  C4D   120.64  3.000
 LBV  HAG   N_D  C1D   123.33  3.000
 LBV  C4D   N_D  C1D   110.91  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
 LBV  CONST_01  C4B   C3B  C2B  C1B     0.00   0.0  0
 LBV  CONST_02  C3B   C4B  N_B  C1B     0.00   0.0  0
 LBV  CONST_03  C4B   N_B  C1B  C2B     0.00   0.0  0
 LBV  CONST_04  N_B   C4B  C3B  C2B     0.00   0.0  0
 LBV  CONST_05  N_B   C1B  C2B  C3B     0.00   0.0  0
 LBV  CONST_06  C3D   C4D  N_D  C1D     0.00   0.0  0
 LBV  CONST_07  C4A   N_A  C1A  C2A     0.00   0.0  0
 LBV  CONST_08  CAB   C3B  C2B  C1B   180.00   0.0  0
 LBV  CONST_09  CHC   C4B  N_B  C1B   180.00   0.0  0
 LBV  CONST_10  CHC   C4B  C3B  C2B   180.00   0.0  0
 LBV  CONST_11  CHB   C1B  C2B  C3B   180.00   0.0  0
 LBV  CONST_12  CMB   C2B  C3B  C4B   180.00   0.0  0
 LBV  CONST_13  CHB   C1B  N_B  C4B   180.00   0.0  0
 LBV  CONST_14  N_B   C4B  C3B  CAB   180.00   0.0  0
 LBV  CONST_15  N_B   C1B  C2B  CMB   180.00   0.0  0
 LBV  CONST_16  O_D   C4D  N_D  C1D   180.00   0.0  0
 LBV  CONST_17  O_A   C1A  N_A  C4A   180.00   0.0  0
 LBV  CONST_18  HAE   N_B  C1B  C2B   180.00   0.0  0
 LBV  Var_01    C3A   C4A  N_A  C1A    -4.85  30.0  1
 LBV  Var_02    N_A   C4A  C3A  C2A     6.66  30.0  1
 LBV  Var_03    C3B   C4B  CHC  C1C  -170.26  30.0  2
 LBV  Var_04    C3C   C4C  CHD  C1D   165.37  30.0  2
 LBV  Var_05    C4A   CHB  C1B  C2B  -161.30  30.0  2
 LBV  Var_06    C4B   CHC  C1C  C2C  -164.44  30.0  2
 LBV  Var_07    C4C   CHD  C1D  C2D   171.24  30.0  2
 LBV  Var_08    CBC   CAC  C2C  C1C   -89.24  30.0  2
 LBV  Var_09    CBA   CAA  C3A  C2A     0.91  30.0  2
 LBV  Var_10    CBB   CAB  C3B  C2B    82.62  30.0  2
 LBV  Var_11    CBD   CAD  C3D  C2D  -177.86  30.0  2
 LBV  Var_12    HMB1  CMB  C2B  C1B    63.52  30.0  2
 LBV  Var_13    HMD1  CMD  C2D  C1D    60.46  30.0  3
 LBV  Var_14    HMC1  CMC  C3C  C2C    64.97  30.0  3
 LBV  Var_15    CGC   CBC  CAC  C2C  -176.84  30.0  3
 LBV  Var_16    CGB   CBB  CAB  C3B  -178.36  30.0  1
 LBV  Var_17    HBD1  CBD  CAD  C3D   179.71   0.0  2
 LBV  Var_18    HBA1  CBA  CAA  C3A   111.26  30.0  3
 LBV  Var_19    CAB   CBB  CGB  O1B    -1.79  30.0  2
 LBV  Var_20    CAC   CBC  CGC  O1C  -175.99  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
 LBV  chir_01  C2A  C1A  CMA  C3A  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
 LBV  plan-1  C3D   0.020
 LBV  plan-1  CAD   0.020
 LBV  plan-1  CBD   0.020
 LBV  plan-1  HAD1  0.020
 LBV  plan-1  HBD1  0.020
 LBV  plan-1  HBD2  0.020
 LBV  plan-2  C1B   0.020
 LBV  plan-2  C2B   0.020
 LBV  plan-2  C3B   0.020
 LBV  plan-2  C4B   0.020
 LBV  plan-2  CAB   0.020
 LBV  plan-2  CHB   0.020
 LBV  plan-2  CHC   0.020
 LBV  plan-2  CMB   0.020
 LBV  plan-2  N_B   0.020
 LBV  plan-2  HAE   0.020
 LBV  plan-3  C1C   0.020
 LBV  plan-3  C2C   0.020
 LBV  plan-3  C3C   0.020
 LBV  plan-3  C4C   0.020
 LBV  plan-3  CAC   0.020
 LBV  plan-3  CHC   0.020
 LBV  plan-3  CHD   0.020
 LBV  plan-3  CMC   0.020
 LBV  plan-3  N_C   0.020
 LBV  plan-3  HAF   0.020
 LBV  plan-4  C1D   0.020
 LBV  plan-4  C2D   0.020
 LBV  plan-4  C3D   0.020
 LBV  plan-4  C4D   0.020
 LBV  plan-4  CAD   0.020
 LBV  plan-4  CHD   0.020
 LBV  plan-4  CMD   0.020
 LBV  plan-4  N_D   0.020
 LBV  plan-4  O_D   0.020
 LBV  plan-4  HAG   0.020
 LBV  plan-5  O1B   0.020
 LBV  plan-5  O2B   0.020
 LBV  plan-5  CBB   0.020
 LBV  plan-5  CGB   0.020
 LBV  plan-6  O1C   0.020
 LBV  plan-6  O2C   0.020
 LBV  plan-6  CBC   0.020
 LBV  plan-6  CGC   0.020
 LBV  plan-7  C1A   0.020
 LBV  plan-7  C2A   0.020
 LBV  plan-7  C4A   0.020
 LBV  plan-7  N_A   0.020
 LBV  plan-7  O_A   0.020
 LBV  plan-7  HAD   0.020

