# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 18:51:44 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: 3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-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
 LBW  LBW  '3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  78  43  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LBW
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
 LBW  C1A   C  CR5    0   0.577  -3.9602   1.0018   0.9561
 LBW  C1B   C  CR5    0   0.423  -0.0509   2.6528  -0.2077
 LBW  O1B   O  O      0  -0.624   5.5275   3.6892   3.3140
 LBW  C1C   C  CR5    0   0.367   1.8832  -1.2809   0.0477
 LBW  O1C   O  OC    -1  -0.602   6.6243  -2.9667  -1.3947
 LBW  C1D   C  CR5    0   0.424  -2.0090  -3.1378   0.1561
 LBW  C2A   C  CR15   0  -0.464  -4.8554   2.1325   0.4980
 LBW  C2B   C  CR5    0  -0.010   1.1353   3.4119  -0.0803
 LBW  O2B   O  OC    -1  -0.601   6.1683   3.4411   1.1938
 LBW  C2C   C  CR5    0   0.082   2.6160  -2.4771  -0.0474
 LBW  O2C   O  O      0  -0.625   5.9574  -3.1245  -3.5149
 LBW  C2D   C  CR5    0   0.023  -3.3116  -3.7269   0.4372
 LBW  C3A   C  CR5    0   0.071  -3.8793   3.1440  -0.0457
 LBW  C3B   C  CR5    0   0.103   2.1929   2.5243  -0.0084
 LBW  C3C   C  CR5    0  -0.015   1.7153  -3.5364   0.1157
 LBW  C3D   C  CR5    0  -0.051  -4.2640  -2.9626  -0.1526
 LBW  C4A   C  CR5    0   0.505  -2.5339   2.5644   0.0310
 LBW  C4B   C  CR5    0   0.371   1.6616   1.2068  -0.0936
 LBW  C4C   C  CR5    0   0.378   0.4489  -2.9787   0.3042
 LBW  C4D   C  CR5    0   0.528  -3.5774  -1.8761  -0.8963
 LBW  CAA   C  C1     0  -0.286  -4.1542   4.3722  -0.4916
 LBW  CAB   C  CH2    0  -0.554   3.6175   2.8647   0.2504
 LBW  CAC   C  CH2    0  -0.546   4.0633  -2.6068  -0.3725
 LBW  CAD   C  C1     0  -0.249  -5.6957  -3.1668  -0.1066
 LBW  CBA   C  CH3    0  -0.722  -5.4931   5.0189  -0.4954
 LBW  CBB   C  CH2    0  -0.583   3.8661   3.1027   1.7400
 LBW  CBC   C  CH2    0  -0.583   4.2919  -2.7632  -1.8763
 LBW  CBD   C  C2     0  -0.527  -6.6330  -2.3703  -0.6263
 LBW  CGB   C  C      0   0.422   5.3228   3.4427   2.1085
 LBW  CGC   C  C      0   0.420   5.7607  -2.9707  -2.2924
 LBW  CHB   C  C1     0  -0.489  -1.3645   3.1732  -0.3088
 LBW  CHC   C  C1     0  -0.433   2.3637   0.0275  -0.0385
 LBW  CHD   C  C1     0  -0.449  -0.8073  -3.6320   0.5230
 LBW  CMA   C  CH3    0  -0.650  -5.8918   1.6348  -0.5112
 LBW  CMB   C  CH3    0  -0.756   1.1860   4.8968   0.0272
 LBW  CMC   C  CH3    0  -0.755   2.0405  -4.9906   0.0741
 LBW  CMD   C  CH3    0  -0.761  -3.4720  -4.9394   1.2800
 LBW  N_A   N  NR15   0  -0.756  -2.6692   1.3229   0.5953
 LBW  O_A   O  O      0  -0.414  -4.2746  -0.0091   1.5310
 LBW  N_B   N  NR15   0  -0.796   0.2769   1.3336  -0.1907
 LBW  N_C   N  NR15   1  -0.774   0.5593  -1.6238   0.2322
 LBW  N_D   N  NR15   0  -0.786  -2.2374  -1.9873  -0.5817
 LBW  O_D   O  O      0  -0.427  -4.0340  -1.0577  -1.6630
 LBW  H2A   H  HCR5   0   0.312  -5.3744   2.5226   1.3797
 LBW  HAA1  H  H      0   0.262  -3.3430   4.9800  -0.8787
 LBW  HAB1  H  HCH2   0   0.250   4.2739   2.0730  -0.1126
 LBW  HAB2  H  HCH2   0   0.253   3.8832   3.7600  -0.3147
 LBW  HAC1  H  HCH2   0   0.245   4.6181  -1.7416  -0.0046
 LBW  HAC2  H  HCH2   0   0.248   4.4683  -3.4730   0.1546
 LBW  HAD1  H  H      0   0.252  -6.0209  -4.0614   0.4131
 LBW  HBA1  H  HCH3   0   0.262  -5.4120   6.0429  -0.1289
 LBW  HBA2  H  HCH3   0   0.262  -5.8858   5.0853  -1.5133
 LBW  HBA3  H  HCH3   0   0.251  -6.2230   4.4926   0.1160
 LBW  HBB1  H  HCH2   0   0.238   3.2183   3.9094   2.0984
 LBW  HBB2  H  HCH2   0   0.238   3.5620   2.2170   2.3073
 LBW  HBC1  H  HCH2   0   0.235   3.6997  -3.6019  -2.2578
 LBW  HBC2  H  HCH2   0   0.235   3.9055  -1.8808  -2.3968
 LBW  HBD1  H  H      0   0.257  -6.4016  -1.4588  -1.1559
 LBW  HBD2  H  H      0   0.249  -7.6780  -2.6284  -0.5236
 LBW  HHB1  H  H      0   0.272  -1.4266   4.2093  -0.6109
 LBW  HHC1  H  H      0   0.286   3.4424   0.1241  -0.0562
 LBW  HHD1  H  H      0   0.286  -0.7843  -4.6069   0.9914
 LBW  HMA1  H  HCH3   0   0.246  -6.4955   0.8415  -0.0715
 LBW  HMA2  H  HCH3   0   0.251  -6.5615   2.4423  -0.7997
 LBW  HMA3  H  HCH3   0   0.244  -5.4137   1.2465  -1.4084
 LBW  HMB1  H  HCH3   0   0.258   0.8602   5.2374   1.0117
 LBW  HMB2  H  HCH3   0   0.257   2.1966   5.2689  -0.1329
 LBW  HMB3  H  HCH3   0   0.256   0.5422   5.3757  -0.7115
 LBW  HMC1  H  HCH3   0   0.255   2.5436  -5.3096   0.9889
 LBW  HMC2  H  HCH3   0   0.251   1.1462  -5.6010  -0.0383
 LBW  HMC3  H  HCH3   0   0.253   2.7047  -5.2273  -0.7573
 LBW  HMD1  H  HCH3   0   0.267  -3.1452  -4.7465   2.3030
 LBW  HMD2  H  HCH3   0   0.265  -4.5048  -5.2765   1.3178
 LBW  HMD3  H  HCH3   0   0.263  -2.8684  -5.7646   0.8986
 LBW  HAD   H  HNR5   0   0.406  -1.8923   0.7657   0.9177
 LBW  HAE   H  HNR5   0   0.406  -0.2722   0.6651  -0.7112
 LBW  HAF   H  HNR5   0   0.410  -0.0909  -1.0277   0.7213
 LBW  HAG   H  HNR5   0   0.410  -1.5400  -1.6000  -1.2007

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
 LBW  C1A  C2A   single    1.513  0.020  1.513
 LBW  C1A  N_A   single    1.378  0.020  1.378
 LBW  C1B  C2B   aromatic  1.414  0.020  1.414
 LBW  C1C  C2C   single    1.406  0.020  1.406
 LBW  C1C  CHC   double    1.396  0.020  1.396
 LBW  O1C  CGC   deloc     1.246  0.020  1.246
 LBW  C1D  CHD   double    1.350  0.020  1.350
 LBW  C2A  C3A   single    1.507  0.020  1.507
 LBW  C2B  C3B   aromatic  1.383  0.020  1.383
 LBW  C2B  CMB   single    1.490  0.020  1.490
 LBW  C2C  CAC   single    1.489  0.020  1.489
 LBW  C2D  C1D   single    1.457  0.020  1.457
 LBW  C3A  C4A   single    1.467  0.020  1.467
 LBW  C3A  CAA   double    1.335  0.020  1.335
 LBW  C3B  CAB   single    1.487  0.020  1.487
 LBW  C3C  C2C   double    1.400  0.020  1.400
 LBW  C3D  C2D   double    1.356  0.020  1.356
 LBW  C3D  C4D   single    1.485  0.020  1.485
 LBW  C4A  CHB   double    1.361  0.020  1.361
 LBW  C4B  C3B   aromatic  1.423  0.020  1.423
 LBW  C4B  CHC   single    1.374  0.020  1.374
 LBW  C4C  C3C   single    1.396  0.020  1.396
 LBW  C4C  N_C   double    1.361  0.020  1.361
 LBW  C4D  N_D   single    1.381  0.020  1.381
 LBW  CAD  C3D   single    1.447  0.020  1.447
 LBW  CBA  CAA   single    1.487  0.020  1.487
 LBW  CBB  CAB   single    1.529  0.020  1.529
 LBW  CBB  CGB   single    1.541  0.020  1.541
 LBW  CBC  CAC   single    1.529  0.020  1.529
 LBW  CBD  CAD   double    1.335  0.020  1.335
 LBW  CGB  O1B   deloc     1.247  0.020  1.247
 LBW  CGB  O2B   deloc     1.246  0.020  1.246
 LBW  CGC  O2C   deloc     1.248  0.020  1.248
 LBW  CGC  CBC   single    1.541  0.020  1.541
 LBW  CHB  C1B   single    1.417  0.020  1.417
 LBW  CHD  C4C   single    1.433  0.020  1.433
 LBW  CMA  C2A   single    1.530  0.020  1.530
 LBW  CMC  C3C   single    1.491  0.020  1.491
 LBW  CMD  C2D   single    1.485  0.020  1.485
 LBW  N_A  C4A   single    1.370  0.020  1.370
 LBW  O_A  C1A   double    1.205  0.020  1.205
 LBW  N_B  C1B   aromatic  1.359  0.020  1.359
 LBW  N_B  C4B   aromatic  1.394  0.020  1.394
 LBW  N_C  C1C   single    1.380  0.020  1.380
 LBW  N_D  C1D   single    1.386  0.020  1.386
 LBW  O_D  C4D   double    1.211  0.020  1.211
 LBW  C2A  H2A   single    0.970  0.020  1.090
 LBW  CAA  HAA1  single    0.930  0.020  1.080
 LBW  CAB  HAB1  single    0.970  0.020  1.090
 LBW  CAB  HAB2  single    0.970  0.020  1.090
 LBW  CAC  HAC1  single    0.970  0.020  1.090
 LBW  CAC  HAC2  single    0.970  0.020  1.090
 LBW  CAD  HAD1  single    0.930  0.020  1.080
 LBW  CBA  HBA1  single    0.970  0.020  1.090
 LBW  CBA  HBA2  single    0.970  0.020  1.090
 LBW  CBA  HBA3  single    0.970  0.020  1.090
 LBW  CBB  HBB1  single    0.970  0.020  1.090
 LBW  CBB  HBB2  single    0.970  0.020  1.090
 LBW  CBC  HBC1  single    0.970  0.020  1.090
 LBW  CBC  HBC2  single    0.970  0.020  1.090
 LBW  CBD  HBD1  single    0.930  0.020  1.080
 LBW  CBD  HBD2  single    0.930  0.020  1.080
 LBW  CHB  HHB1  single    0.930  0.020  1.080
 LBW  CHC  HHC1  single    0.930  0.020  1.080
 LBW  CHD  HHD1  single    0.930  0.020  1.080
 LBW  CMA  HMA1  single    0.970  0.020  1.090
 LBW  CMA  HMA2  single    0.970  0.020  1.090
 LBW  CMA  HMA3  single    0.970  0.020  1.090
 LBW  CMB  HMB1  single    0.970  0.020  1.090
 LBW  CMB  HMB2  single    0.970  0.020  1.090
 LBW  CMB  HMB3  single    0.970  0.020  1.090
 LBW  CMC  HMC1  single    0.970  0.020  1.090
 LBW  CMC  HMC2  single    0.970  0.020  1.090
 LBW  CMC  HMC3  single    0.970  0.020  1.090
 LBW  CMD  HMD1  single    0.970  0.020  1.090
 LBW  CMD  HMD2  single    0.970  0.020  1.090
 LBW  CMD  HMD3  single    0.970  0.020  1.090
 LBW  N_A  HAD   single    0.860  0.020  1.020
 LBW  N_B  HAE   single    0.890  0.020  1.040
 LBW  N_C  HAF   single    0.890  0.020  1.040
 LBW  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
 LBW  O_A   C1A  N_A   124.39  3.000
 LBW  O_A   C1A  C2A   128.10  3.000
 LBW  N_A   C1A  C2A   107.51  3.000
 LBW  N_B   C1B  CHB   125.52  3.000
 LBW  N_B   C1B  C2B   108.51  3.000
 LBW  CHB   C1B  C2B   125.95  3.000
 LBW  N_C   C1C  CHC   124.83  3.000
 LBW  N_C   C1C  C2C   107.32  3.000
 LBW  CHC   C1C  C2C   127.85  3.000
 LBW  N_D   C1D  CHD   126.53  3.000
 LBW  N_D   C1D  C2D   106.92  3.000
 LBW  CHD   C1D  C2D   126.53  3.000
 LBW  H2A   C2A  CMA   109.03  3.000
 LBW  H2A   C2A  C3A   110.99  3.000
 LBW  CMA   C2A  C3A   114.78  3.000
 LBW  H2A   C2A  C1A   107.63  3.000
 LBW  CMA   C2A  C1A   110.94  3.000
 LBW  C3A   C2A  C1A   103.15  3.000
 LBW  CMB   C2B  C3B   127.60  3.000
 LBW  CMB   C2B  C1B   124.76  3.000
 LBW  C3B   C2B  C1B   107.56  3.000
 LBW  CAC   C2C  C3C   125.80  3.000
 LBW  C3C   C2C  C1C   107.49  3.000
 LBW  CAC   C2C  C1C   126.54  3.000
 LBW  CMD   C2D  C3D   129.12  3.000
 LBW  CMD   C2D  C1D   122.42  3.000
 LBW  C3D   C2D  C1D   108.42  3.000
 LBW  CAA   C3A  C4A   124.73  3.000
 LBW  CAA   C3A  C2A   127.19  3.000
 LBW  C4A   C3A  C2A   108.05  3.000
 LBW  CAB   C3B  C4B   125.44  3.000
 LBW  C4B   C3B  C2B   107.80  3.000
 LBW  CAB   C3B  C2B   126.50  3.000
 LBW  CMC   C3C  C4C   126.24  3.000
 LBW  CMC   C3C  C2C   126.48  3.000
 LBW  C4C   C3C  C2C   107.28  3.000
 LBW  CAD   C3D  C4D   125.22  3.000
 LBW  CAD   C3D  C2D   126.98  3.000
 LBW  C4D   C3D  C2D   107.79  3.000
 LBW  N_A   C4A  CHB   126.35  3.000
 LBW  N_A   C4A  C3A   106.79  3.000
 LBW  CHB   C4A  C3A   126.73  3.000
 LBW  N_B   C4B  CHC   126.07  3.000
 LBW  N_B   C4B  C3B   106.91  3.000
 LBW  CHC   C4B  C3B   126.98  3.000
 LBW  N_C   C4C  CHD   122.21  3.000
 LBW  CHD   C4C  C3C   129.32  3.000
 LBW  N_C   C4C  C3C   108.47  3.000
 LBW  O_D   C4D  N_D   124.38  3.000
 LBW  O_D   C4D  C3D   129.59  3.000
 LBW  N_D   C4D  C3D   106.00  3.000
 LBW  HAA1  CAA  CBA   115.39  3.000
 LBW  HAA1  CAA  C3A   118.71  3.000
 LBW  CBA   CAA  C3A   125.90  3.000
 LBW  HAB2  CAB  HAB1  106.06  3.000
 LBW  HAB2  CAB  CBB   109.71  3.000
 LBW  HAB1  CAB  CBB   109.84  3.000
 LBW  HAB2  CAB  C3B   109.31  3.000
 LBW  HAB1  CAB  C3B   110.64  3.000
 LBW  CBB   CAB  C3B   111.15  3.000
 LBW  HAC2  CAC  HAC1  106.12  3.000
 LBW  HAC2  CAC  CBC   109.77  3.000
 LBW  HAC1  CAC  CBC   109.66  3.000
 LBW  HAC2  CAC  C2C   108.92  3.000
 LBW  HAC1  CAC  C2C   110.57  3.000
 LBW  CBC   CAC  C2C   111.65  3.000
 LBW  HAD1  CAD  CBD   117.91  3.000
 LBW  HAD1  CAD  C3D   115.37  3.000
 LBW  CBD   CAD  C3D   126.72  3.000
 LBW  HBA3  CBA  HBA2  108.17  3.000
 LBW  HBA3  CBA  HBA1  108.37  3.000
 LBW  HBA2  CBA  HBA1  106.41  3.000
 LBW  HBA3  CBA  CAA   113.10  3.000
 LBW  HBA2  CBA  CAA   110.63  3.000
 LBW  HBA1  CBA  CAA   109.91  3.000
 LBW  HBB2  CBB  HBB1  105.19  3.000
 LBW  HBB2  CBB  CGB   108.50  3.000
 LBW  HBB1  CBB  CGB   108.58  3.000
 LBW  HBB2  CBB  CAB   109.50  3.000
 LBW  HBB1  CBB  CAB   109.71  3.000
 LBW  CGB   CBB  CAB   114.91  3.000
 LBW  HBC2  CBC  HBC1  105.11  3.000
 LBW  HBC2  CBC  CGC   108.46  3.000
 LBW  HBC1  CBC  CGC   108.56  3.000
 LBW  HBC2  CBC  CAC   109.41  3.000
 LBW  HBC1  CBC  CAC   109.88  3.000
 LBW  CGC   CBC  CAC   114.96  3.000
 LBW  HBD2  CBD  HBD1  117.09  3.000
 LBW  HBD2  CBD  CAD   119.93  3.000
 LBW  HBD1  CBD  CAD   122.98  3.000
 LBW  CBB   CGB  O2B   117.77  3.000
 LBW  O2B   CGB  O1B   126.77  3.000
 LBW  CBB   CGB  O1B   115.46  3.000
 LBW  CBC   CGC  O2C   115.56  3.000
 LBW  CBC   CGC  O1C   117.77  3.000
 LBW  O2C   CGC  O1C   126.67  3.000
 LBW  HHB1  CHB  C4A   116.68  3.000
 LBW  HHB1  CHB  C1B   115.17  3.000
 LBW  C4A   CHB  C1B   127.91  3.000
 LBW  HHC1  CHC  C4B   115.59  3.000
 LBW  HHC1  CHC  C1C   115.29  3.000
 LBW  C4B   CHC  C1C   129.12  3.000
 LBW  HHD1  CHD  C4C   117.28  3.000
 LBW  HHD1  CHD  C1D   117.80  3.000
 LBW  C4C   CHD  C1D   124.89  3.000
 LBW  HMA3  CMA  HMA2  108.46  3.000
 LBW  HMA3  CMA  HMA1  108.44  3.000
 LBW  HMA2  CMA  HMA1  107.84  3.000
 LBW  HMA3  CMA  C2A   111.24  3.000
 LBW  HMA2  CMA  C2A   110.52  3.000
 LBW  HMA1  CMA  C2A   110.25  3.000
 LBW  HMB3  CMB  HMB2  107.35  3.000
 LBW  HMB3  CMB  HMB1  107.32  3.000
 LBW  HMB2  CMB  HMB1  107.63  3.000
 LBW  HMB3  CMB  C2B   111.64  3.000
 LBW  HMB2  CMB  C2B   111.21  3.000
 LBW  HMB1  CMB  C2B   111.47  3.000
 LBW  HMC3  CMC  HMC2  107.46  3.000
 LBW  HMC3  CMC  HMC1  107.14  3.000
 LBW  HMC2  CMC  HMC1  107.54  3.000
 LBW  HMC3  CMC  C3C   111.47  3.000
 LBW  HMC2  CMC  C3C   111.75  3.000
 LBW  HMC1  CMC  C3C   111.24  3.000
 LBW  HMD3  CMD  HMD2  107.65  3.000
 LBW  HMD3  CMD  HMD1  107.20  3.000
 LBW  HMD2  CMD  HMD1  107.86  3.000
 LBW  HMD3  CMD  C2D   111.05  3.000
 LBW  HMD2  CMD  C2D   112.06  3.000
 LBW  HMD1  CMD  C2D   110.81  3.000
 LBW  HAD   N_A  C4A   123.77  3.000
 LBW  HAD   N_A  C1A   120.59  3.000
 LBW  C4A   N_A  C1A   114.29  3.000
 LBW  HAE   N_B  C4B   121.06  3.000
 LBW  HAE   N_B  C1B   120.33  3.000
 LBW  C4B   N_B  C1B   109.19  3.000
 LBW  HAF   N_C  C4C   120.68  3.000
 LBW  HAF   N_C  C1C   122.44  3.000
 LBW  C4C   N_C  C1C   109.40  3.000
 LBW  HAG   N_D  C4D   119.97  3.000
 LBW  HAG   N_D  C1D   122.08  3.000
 LBW  C4D   N_D  C1D   110.37  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
 LBW  CONST_01  C4B   C3B  C2B  C1B     0.00   0.0  0
 LBW  CONST_02  C3B   C4B  N_B  C1B     0.00   0.0  0
 LBW  CONST_03  C4B   N_B  C1B  C2B     0.00   0.0  0
 LBW  CONST_04  N_B   C4B  C3B  C2B     0.00   0.0  0
 LBW  CONST_05  N_B   C1B  C2B  C3B     0.00   0.0  0
 LBW  CONST_06  C3D   C4D  N_D  C1D     0.00   0.0  0
 LBW  CONST_07  C4A   N_A  C1A  C2A     0.00   0.0  0
 LBW  CONST_08  CAB   C3B  C2B  C1B   180.00   0.0  0
 LBW  CONST_09  CHC   C4B  N_B  C1B   180.00   0.0  0
 LBW  CONST_10  CHC   C4B  C3B  C2B   180.00   0.0  0
 LBW  CONST_11  CHB   C1B  C2B  C3B   180.00   0.0  0
 LBW  CONST_12  CMB   C2B  C3B  C4B   180.00   0.0  0
 LBW  CONST_13  CHB   C1B  N_B  C4B   180.00   0.0  0
 LBW  CONST_14  N_B   C4B  C3B  CAB   180.00   0.0  0
 LBW  CONST_15  N_B   C1B  C2B  CMB   180.00   0.0  0
 LBW  CONST_16  O_D   C4D  N_D  C1D   180.00   0.0  0
 LBW  CONST_17  O_A   C1A  N_A  C4A   180.00   0.0  0
 LBW  CONST_19  HAD   N_A  C1A  C2A   180.00   0.0  0
 LBW  CONST_21  HBD1  CBD  CAD  C3D     0.00   0.0  0
 LBW  CONST_22  HBD2  CBD  CAD  C3D   180.00   0.0  0
 LBW  Var_01    C3A   C4A  N_A  C1A    -2.00  30.0  1
 LBW  Var_02    N_A   C4A  C3A  C2A    -1.12  30.0  1
 LBW  Var_03    C3B   C4B  CHC  C1C   171.26  30.0  1
 LBW  Var_04    C3C   C4C  CHD  C1D  -150.84  30.0  2
 LBW  Var_05    C4A   CHB  C1B  C2B  -154.69  30.0  3
 LBW  Var_06    C4B   CHC  C1C  C2C   172.22  30.0  2
 LBW  Var_07    C4C   CHD  C1D  C2D  -175.67  30.0  2
 LBW  Var_08    CBC   CAC  C2C  C1C   -90.90  30.0  3
 LBW  Var_09    CBA   CAA  C3A  C2A     2.45  30.0  2
 LBW  Var_10    CBB   CAB  C3B  C2B    79.28  30.0  2
 LBW  Var_11    CBD   CAD  C3D  C2D   175.98  30.0  2
 LBW  Var_12    HMB1  CMB  C2B  C1B    74.03  30.0  2
 LBW  Var_13    HMD1  CMD  C2D  C1D    63.76  30.0  3
 LBW  Var_14    HMC1  CMC  C3C  C2C    75.06  30.0  3
 LBW  Var_15    CGC   CBC  CAC  C2C  -177.24  30.0  1
 LBW  Var_16    CGB   CBB  CAB  C3B   179.17  30.0  1
 LBW  Var_17    HBA1  CBA  CAA  C3A   134.77  30.0  3
 LBW  Var_18    CAB   CBB  CGB  O1B   177.36  30.0  3
 LBW  Var_19    CAC   CBC  CGC  O1C    -1.41  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
 LBW  chir_01  C2A  C1A  C3A  CMA  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
 LBW  plan-1  C3D   0.020
 LBW  plan-1  CAD   0.020
 LBW  plan-1  CBD   0.020
 LBW  plan-1  HAD1  0.020
 LBW  plan-1  HBD1  0.020
 LBW  plan-1  HBD2  0.020
 LBW  plan-2  C1B   0.020
 LBW  plan-2  C2B   0.020
 LBW  plan-2  C3B   0.020
 LBW  plan-2  C4B   0.020
 LBW  plan-2  CAB   0.020
 LBW  plan-2  CHB   0.020
 LBW  plan-2  CHC   0.020
 LBW  plan-2  CMB   0.020
 LBW  plan-2  N_B   0.020
 LBW  plan-2  HAE   0.020
 LBW  plan-3  C1C   0.020
 LBW  plan-3  C2C   0.020
 LBW  plan-3  C3C   0.020
 LBW  plan-3  C4C   0.020
 LBW  plan-3  CAC   0.020
 LBW  plan-3  CHC   0.020
 LBW  plan-3  CHD   0.020
 LBW  plan-3  CMC   0.020
 LBW  plan-3  N_C   0.020
 LBW  plan-3  HAF   0.020
 LBW  plan-4  C1D   0.020
 LBW  plan-4  C2D   0.020
 LBW  plan-4  C3D   0.020
 LBW  plan-4  C4D   0.020
 LBW  plan-4  CAD   0.020
 LBW  plan-4  CHD   0.020
 LBW  plan-4  CMD   0.020
 LBW  plan-4  N_D   0.020
 LBW  plan-4  O_D   0.020
 LBW  plan-4  HAG   0.020
 LBW  plan-5  O1B   0.020
 LBW  plan-5  O2B   0.020
 LBW  plan-5  CBB   0.020
 LBW  plan-5  CGB   0.020
 LBW  plan-6  O1C   0.020
 LBW  plan-6  O2C   0.020
 LBW  plan-6  CBC   0.020
 LBW  plan-6  CGC   0.020
 LBW  plan-7  C1A   0.020
 LBW  plan-7  C2A   0.020
 LBW  plan-7  C4A   0.020
 LBW  plan-7  N_A   0.020
 LBW  plan-7  O_A   0.020
 LBW  plan-7  HAD   0.020

