# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 05:29:30 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(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
 LBA  LBA  '2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid'  ligand  64  42  .  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_LBA
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
 LBA  C18  C  CR6    0   0.390    3.6275   1.7472  -0.0309
 LBA  C23  C  CH2    0  -0.197   -1.1834   1.2554   0.0832
 LBA  O19  O  O2     0  -0.466    2.3816   2.2469  -0.0282
 LBA  C20  C  CH2    0  -0.198    1.2881   1.3618   0.1079
 LBA  C21  C  CH1    0  -0.048    0.0148   2.1920   0.0609
 LBA  O22  O  OH1    0  -0.648   -0.0368   3.1562   1.0787
 LBA  C25  C  CR6    0   0.390   -3.5476   1.4491  -0.0427
 LBA  H4   H  HCH2   0   0.239   -1.0957   0.5213  -0.7250
 LBA  H5   H  HCH2   0   0.234   -1.2174   0.7053   1.0322
 LBA  H6   H  HCH2   0   0.240    1.2813   0.6260  -0.7037
 LBA  H7   H  HCH2   0   0.234    1.3481   0.8124   1.0563
 LBA  H8   H  HCH1   0   0.253    0.0008   2.7476  -0.8824
 LBA  H9   H  HOH1   0   0.449   -0.0212   2.7118   1.9341
 LBA  C1   C  CR16   0  -0.331    4.6651   2.6723  -0.1840
 LBA  C2   C  CR16   0  -0.273    5.9761   2.2501  -0.2057
 LBA  C3   C  CR6    0  -0.007    6.3011   0.8955  -0.0736
 LBA  C4   C  CR16   0  -0.290    5.2604  -0.0148   0.0813
 LBA  C5   C  CR16   0  -0.365    3.9357   0.3958   0.1045
 LBA  C6   C  CR16   0  -0.331   -4.6568   2.2896  -0.1808
 LBA  C7   C  CR16   0  -0.273   -5.9314   1.7682  -0.1592
 LBA  C8   C  CR6    0  -0.005   -6.1478   0.3954   0.0024
 LBA  C9   C  CR16   0  -0.291   -5.0368  -0.4308   0.1391
 LBA  C10  C  CR16   0  -0.365   -3.7471   0.0803   0.1189
 LBA  C24  C  CR5    0   0.481    7.7005   0.4856  -0.1068
 LBA  C22  C  CR5    0   0.479   -7.5130  -0.1182   0.0135
 LBA  N2   N  NR15   0  -0.738    8.1068  -0.7998   0.0796
 LBA  C13  C  CR56   0   0.361    9.4734  -0.8209  -0.0165
 LBA  C14  C  CR56   0   0.149    9.8290   0.5143  -0.2675
 LBA  N1   N  N      0  -0.490    8.7066   1.2989  -0.3173
 LBA  N4   N  NR15   0  -0.736   -7.8203  -1.4201   0.2789
 LBA  C16  C  CR5    0   0.330   -9.1798  -1.5468   0.2038
 LBA  C17  C  CR5    0   0.182   -9.6404  -0.2600  -0.1185
 LBA  N3   N  N      0  -0.490   -8.5778   0.6025  -0.2287
 LBA  C11  C  C1     0  -0.400  -11.0046  -0.0289  -0.2794
 LBA  C12  C  C      0  -0.118  -11.8872  -1.0858  -0.1113
 LBA  C15  C  C1     0  -0.309  -11.3948  -2.3636   0.2164
 LBA  C19  C  C1     0  -0.307  -10.0453  -2.6203   0.3783
 LBA  C26  C  CR16   0  -0.335   11.1762   0.8445  -0.4228
 LBA  C27  C  CR16   0  -0.300   12.1091  -0.1695  -0.3178
 LBA  C28  C  CR6    0  -0.128   11.7451  -1.5058  -0.0625
 LBA  C29  C  CR16   0  -0.370   10.4064  -1.8415   0.0905
 LBA  C30  C  C      0   0.400   12.8144  -2.5846   0.0488
 LBA  O3   O  OC    -1  -0.595   13.9971  -2.2208  -0.1011
 LBA  O4   O  O      0  -0.596   12.4187  -3.7438   0.2821
 LBA  H1   H  HCR6   0   0.268    4.4307   3.7244  -0.2865
 LBA  H2   H  HCR6   0   0.259    6.7667   2.9785  -0.3249
 LBA  H3   H  HCR6   0   0.250    5.4521  -1.0753   0.1840
 LBA  H10  H  HCR6   0   0.287    3.1661  -0.3538   0.2227
 LBA  H11  H  HCR6   0   0.269   -4.5061   3.3548  -0.3029
 LBA  H12  H  HCR6   0   0.259   -6.7785   2.4323  -0.2659
 LBA  H13  H  HCR6   0   0.250   -5.1467  -1.5015   0.2560
 LBA  H14  H  HCR6   0   0.287   -2.9187  -0.6061   0.2239
 LBA  H15  H  HNR5   0   0.421    7.5201  -1.5971   0.2638
 LBA  H16  H  HNR5   0   0.421   -7.1744  -2.1579   0.5082
 LBA  H17  H  H      0   0.240  -11.3714   0.9570  -0.5326
 LBA  H18  H  H      0   0.242  -12.1023  -3.1714   0.3435
 LBA  H19  H  H      0   0.258   -9.6854  -3.6097   0.6289
 LBA  H20  H  HCR6   0   0.245   11.4777   1.8656  -0.6198
 LBA  H21  H  HCR6   0   0.239   13.1585   0.0636  -0.4359
 LBA  H22  H  HCR6   0   0.252   10.1113  -2.8636   0.2867
 LBA  C31  C  C      0   0.399  -13.3841  -0.8647  -0.2834
 LBA  O2   O  OC    -1  -0.597  -14.1223  -1.8542  -0.1083
 LBA  O1   O  O      0  -0.596  -13.7493   0.2885  -0.5862
 LBA  O24  O  O2     0  -0.466   -2.3447   2.0437  -0.0801

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
 LBA  O22  C21  single    1.403  0.020  1.403
 LBA  C18  O19  single    1.342  0.020  1.342
 LBA  C21  C20  single    1.521  0.020  1.521
 LBA  C21  C23  single    1.521  0.020  1.521
 LBA  O19  C20  single    1.413  0.020  1.413
 LBA  O24  C25  single    1.342  0.020  1.342
 LBA  O24  C23  single    1.413  0.020  1.413
 LBA  C23  H4   single    0.970  0.020  1.090
 LBA  C23  H5   single    0.970  0.020  1.090
 LBA  C20  H6   single    0.970  0.020  1.090
 LBA  C20  H7   single    0.970  0.020  1.090
 LBA  C21  H8   single    0.970  0.020  1.090
 LBA  O22  H9   single    0.850  0.020  0.980
 LBA  C18  C1   aromatic  1.399  0.020  1.399
 LBA  C1   C2   aromatic  1.377  0.020  1.377
 LBA  C2   C3   aromatic  1.399  0.020  1.399
 LBA  C3   C4   aromatic  1.391  0.020  1.391
 LBA  C4   C5   aromatic  1.387  0.020  1.387
 LBA  C5   C18  aromatic  1.393  0.020  1.393
 LBA  C25  C6   aromatic  1.398  0.020  1.398
 LBA  C6   C7   aromatic  1.377  0.020  1.377
 LBA  C7   C8   aromatic  1.399  0.020  1.399
 LBA  C8   C9   aromatic  1.391  0.020  1.391
 LBA  C9   C10  aromatic  1.387  0.020  1.387
 LBA  C10  C25  aromatic  1.393  0.020  1.393
 LBA  C3   C24  single    1.459  0.020  1.459
 LBA  C8   C22  single    1.459  0.020  1.459
 LBA  C24  N2   aromatic  1.361  0.020  1.361
 LBA  N2   C13  aromatic  1.370  0.020  1.370
 LBA  C13  C14  aromatic  1.404  0.020  1.404
 LBA  C14  N1   aromatic  1.370  0.020  1.370
 LBA  N1   C24  aromatic  1.311  0.020  1.311
 LBA  C22  N4   aromatic  1.364  0.020  1.364
 LBA  N4   C16  aromatic  1.367  0.020  1.367
 LBA  C16  C17  aromatic  1.404  0.020  1.404
 LBA  C17  N3   aromatic  1.373  0.020  1.373
 LBA  N3   C22  aromatic  1.308  0.020  1.308
 LBA  C17  C11  aromatic  1.393  0.020  1.393
 LBA  C11  C12  aromatic  1.387  0.020  1.387
 LBA  C12  C15  aromatic  1.408  0.020  1.408
 LBA  C15  C19  aromatic  1.383  0.020  1.383
 LBA  C19  C16  aromatic  1.390  0.020  1.390
 LBA  C14  C26  aromatic  1.396  0.020  1.396
 LBA  C26  C27  aromatic  1.382  0.020  1.382
 LBA  C27  C28  aromatic  1.408  0.020  1.408
 LBA  C28  C29  aromatic  1.389  0.020  1.389
 LBA  C29  C13  aromatic  1.387  0.020  1.387
 LBA  C28  C30  single    1.523  0.020  1.523
 LBA  C30  O3   deloc     1.246  0.020  1.246
 LBA  C30  O4   deloc     1.247  0.020  1.247
 LBA  C1   H1   single    0.930  0.020  1.080
 LBA  C2   H2   single    0.930  0.020  1.080
 LBA  C4   H3   single    0.930  0.020  1.080
 LBA  C5   H10  single    0.930  0.020  1.080
 LBA  C6   H11  single    0.930  0.020  1.080
 LBA  C7   H12  single    0.930  0.020  1.080
 LBA  C9   H13  single    0.930  0.020  1.080
 LBA  C10  H14  single    0.930  0.020  1.080
 LBA  N2   H15  single    0.860  0.020  1.020
 LBA  N4   H16  single    0.860  0.020  1.020
 LBA  C11  H17  single    0.930  0.020  1.080
 LBA  C15  H18  single    0.930  0.020  1.080
 LBA  C19  H19  single    0.930  0.020  1.080
 LBA  C26  H20  single    0.930  0.020  1.080
 LBA  C27  H21  single    0.930  0.020  1.080
 LBA  C29  H22  single    0.930  0.020  1.080
 LBA  C12  C31  single    1.523  0.020  1.523
 LBA  C31  O2   deloc     1.247  0.020  1.247
 LBA  C31  O1   deloc     1.247  0.020  1.247

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
 LBA  C5   C18  C1   119.23  3.000
 LBA  C5   C18  O19  124.50  3.000
 LBA  C1   C18  O19  116.27  3.000
 LBA  H5   C23  H4   107.73  3.000
 LBA  H5   C23  O24  110.74  3.000
 LBA  H4   C23  O24  110.76  3.000
 LBA  H5   C23  C21  110.23  3.000
 LBA  H4   C23  C21  109.80  3.000
 LBA  O24  C23  C21  107.59  3.000
 LBA  C20  O19  C18  119.02  3.000
 LBA  H7   C20  H6   107.71  3.000
 LBA  H7   C20  C21  110.22  3.000
 LBA  H6   C20  C21  109.79  3.000
 LBA  H7   C20  O19  110.75  3.000
 LBA  H6   C20  O19  110.74  3.000
 LBA  C21  C20  O19  107.63  3.000
 LBA  H8   C21  O22  106.01  3.000
 LBA  H8   C21  C20  108.32  3.000
 LBA  O22  C21  C20  112.56  3.000
 LBA  H8   C21  C23  108.36  3.000
 LBA  C20  C21  C23  108.85  3.000
 LBA  O22  C21  C23  112.55  3.000
 LBA  H9   O22  C21  109.04  3.000
 LBA  C10  C25  C6   119.25  3.000
 LBA  C10  C25  O24  124.54  3.000
 LBA  C6   C25  O24  116.21  3.000
 LBA  H1   C1   C2   120.16  3.000
 LBA  H1   C1   C18  119.50  3.000
 LBA  C2   C1   C18  120.34  3.000
 LBA  H2   C2   C3   119.51  3.000
 LBA  H2   C2   C1   119.41  3.000
 LBA  C3   C2   C1   121.08  3.000
 LBA  C24  C3   C4   122.43  3.000
 LBA  C24  C3   C2   119.52  3.000
 LBA  C4   C3   C2   118.04  3.000
 LBA  H3   C4   C5   117.23  3.000
 LBA  H3   C4   C3   121.27  3.000
 LBA  C5   C4   C3   121.50  3.000
 LBA  H10  C5   C4   118.46  3.000
 LBA  H10  C5   C18  121.74  3.000
 LBA  C4   C5   C18  119.80  3.000
 LBA  H11  C6   C7   120.19  3.000
 LBA  H11  C6   C25  119.48  3.000
 LBA  C7   C6   C25  120.33  3.000
 LBA  H12  C7   C8   119.52  3.000
 LBA  H12  C7   C6   119.39  3.000
 LBA  C8   C7   C6   121.09  3.000
 LBA  C22  C8   C9   122.52  3.000
 LBA  C22  C8   C7   119.41  3.000
 LBA  C9   C8   C7   118.07  3.000
 LBA  H13  C9   C10  117.40  3.000
 LBA  H13  C9   C8   121.12  3.000
 LBA  C10  C9   C8   121.48  3.000
 LBA  H14  C10  C9   118.49  3.000
 LBA  H14  C10  C25  121.71  3.000
 LBA  C9   C10  C25  119.79  3.000
 LBA  N1   C24  N2   112.26  3.000
 LBA  N1   C24  C3   124.46  3.000
 LBA  N2   C24  C3   123.28  3.000
 LBA  N3   C22  N4   112.24  3.000
 LBA  N3   C22  C8   124.50  3.000
 LBA  N4   C22  C8   123.26  3.000
 LBA  H15  N2   C13  125.58  3.000
 LBA  H15  N2   C24  126.80  3.000
 LBA  C13  N2   C24  107.62  3.000
 LBA  C29  C13  C14  122.89  3.000
 LBA  C29  C13  N2   132.60  3.000
 LBA  C14  C13  N2   104.51  3.000
 LBA  C26  C14  N1   130.63  3.000
 LBA  C26  C14  C13  119.29  3.000
 LBA  N1   C14  C13  110.08  3.000
 LBA  C14  N1   C24  105.53  3.000
 LBA  H16  N4   C16  125.62  3.000
 LBA  H16  N4   C22  126.81  3.000
 LBA  C16  N4   C22  107.56  3.000
 LBA  C19  C16  C17  122.16  3.000
 LBA  C19  C16  N4   133.13  3.000
 LBA  C17  C16  N4   104.71  3.000
 LBA  C11  C17  N3   130.13  3.000
 LBA  C11  C17  C16  119.99  3.000
 LBA  N3   C17  C16  109.89  3.000
 LBA  C17  N3   C22  105.61  3.000
 LBA  H17  C11  C12  120.46  3.000
 LBA  H17  C11  C17  120.68  3.000
 LBA  C12  C11  C17  118.86  3.000
 LBA  C31  C12  C15  120.12  3.000
 LBA  C31  C12  C11  120.07  3.000
 LBA  C15  C12  C11  119.81  3.000
 LBA  H18  C15  C19  119.08  3.000
 LBA  H18  C15  C12  118.45  3.000
 LBA  C19  C15  C12  122.47  3.000
 LBA  H19  C19  C15  121.42  3.000
 LBA  H19  C19  C16  121.87  3.000
 LBA  C15  C19  C16  116.71  3.000
 LBA  H20  C26  C27  121.19  3.000
 LBA  H20  C26  C14  120.80  3.000
 LBA  C27  C26  C14  118.01  3.000
 LBA  H21  C27  C28  118.37  3.000
 LBA  H21  C27  C26  119.25  3.000
 LBA  C28  C27  C26  122.38  3.000
 LBA  C30  C28  C29  119.84  3.000
 LBA  C30  C28  C27  120.26  3.000
 LBA  C29  C28  C27  119.90  3.000
 LBA  H22  C29  C28  120.76  3.000
 LBA  H22  C29  C13  121.71  3.000
 LBA  C28  C29  C13  117.53  3.000
 LBA  O4   C30  O3   126.51  3.000
 LBA  O4   C30  C28  116.71  3.000
 LBA  O3   C30  C28  116.79  3.000
 LBA  O1   C31  O2   126.48  3.000
 LBA  O1   C31  C12  116.72  3.000
 LBA  O2   C31  C12  116.80  3.000
 LBA  C25  O24  C23  119.08  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
 LBA  CONST_01  C3   C2   C1   C18     0.00   0.0  0
 LBA  CONST_02  C3   C4   C5   C18     0.00   0.0  0
 LBA  CONST_03  C8   C7   C6   C25     0.00   0.0  0
 LBA  CONST_04  C8   C9   C10  C25     0.00   0.0  0
 LBA  CONST_05  C4   C5   C18  C1      0.00   0.0  0
 LBA  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 LBA  CONST_07  C24  C3   C2   C1    180.00   0.0  0
 LBA  CONST_08  C5   C18  C1   C2      0.00   0.0  0
 LBA  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 LBA  CONST_10  N2   C24  C3   C2    180.00   0.0  0
 LBA  CONST_11  N1   C24  C3   C2      0.00   0.0  0
 LBA  CONST_12  C13  N2   C24  C3    180.00   0.0  0
 LBA  CONST_13  C14  N1   C24  C3    180.00   0.0  0
 LBA  CONST_14  N2   C24  C3   C4      0.00   0.0  0
 LBA  CONST_15  N1   C24  C3   C4    180.00   0.0  0
 LBA  CONST_16  C24  C3   C4   C5    180.00   0.0  0
 LBA  CONST_17  C9   C10  C25  C6      0.00   0.0  0
 LBA  CONST_18  C9   C8   C7   C6      0.00   0.0  0
 LBA  CONST_19  C22  C8   C7   C6    180.00   0.0  0
 LBA  CONST_20  C10  C25  C6   C7      0.00   0.0  0
 LBA  CONST_21  C10  C9   C8   C7      0.00   0.0  0
 LBA  CONST_22  N4   C22  C8   C7    180.00   0.0  0
 LBA  CONST_23  N3   C22  C8   C7      0.00   0.0  0
 LBA  CONST_24  C16  N4   C22  C8    180.00   0.0  0
 LBA  CONST_25  C17  N3   C22  C8    180.00   0.0  0
 LBA  CONST_26  N4   C22  C8   C9      0.00   0.0  0
 LBA  CONST_27  N3   C22  C8   C9    180.00   0.0  0
 LBA  CONST_28  C22  C8   C9   C10   180.00   0.0  0
 LBA  CONST_29  C14  C13  N2   C24     0.00   0.0  0
 LBA  CONST_30  C29  C13  N2   C24   180.00   0.0  0
 LBA  CONST_31  C13  C14  N1   C24     0.00   0.0  0
 LBA  CONST_32  C26  C14  N1   C24   180.00   0.0  0
 LBA  CONST_33  C17  C16  N4   C22     0.00   0.0  0
 LBA  CONST_34  C19  C16  N4   C22   180.00   0.0  0
 LBA  CONST_35  C16  C17  N3   C22     0.00   0.0  0
 LBA  CONST_36  C11  C17  N3   C22   180.00   0.0  0
 LBA  CONST_37  C14  N1   C24  N2      0.00   0.0  0
 LBA  CONST_38  N1   C14  C13  N2      0.00   0.0  0
 LBA  CONST_39  C26  C14  C13  N2    180.00   0.0  0
 LBA  CONST_40  C28  C29  C13  N2    180.00   0.0  0
 LBA  CONST_41  N1   C24  N2   C13     0.00   0.0  0
 LBA  CONST_42  C27  C26  C14  C13     0.00   0.0  0
 LBA  CONST_43  C27  C28  C29  C13     0.00   0.0  0
 LBA  CONST_44  C28  C29  C13  C14     0.00   0.0  0
 LBA  CONST_45  C28  C27  C26  C14     0.00   0.0  0
 LBA  CONST_46  C29  C13  C14  N1    180.00   0.0  0
 LBA  CONST_47  C27  C26  C14  N1    180.00   0.0  0
 LBA  CONST_48  C17  N3   C22  N4      0.00   0.0  0
 LBA  CONST_49  N3   C17  C16  N4      0.00   0.0  0
 LBA  CONST_50  C11  C17  C16  N4    180.00   0.0  0
 LBA  CONST_51  C15  C19  C16  N4    180.00   0.0  0
 LBA  CONST_52  N3   C22  N4   C16     0.00   0.0  0
 LBA  CONST_53  C12  C11  C17  C16     0.00   0.0  0
 LBA  CONST_54  C12  C15  C19  C16     0.00   0.0  0
 LBA  CONST_55  C15  C19  C16  C17     0.00   0.0  0
 LBA  CONST_56  C15  C12  C11  C17     0.00   0.0  0
 LBA  CONST_57  C19  C16  C17  N3    180.00   0.0  0
 LBA  CONST_58  C12  C11  C17  N3    180.00   0.0  0
 LBA  CONST_59  C19  C16  C17  C11     0.00   0.0  0
 LBA  CONST_60  C19  C15  C12  C11     0.00   0.0  0
 LBA  CONST_61  C29  C13  C14  C26     0.00   0.0  0
 LBA  CONST_62  C29  C28  C27  C26     0.00   0.0  0
 LBA  CONST_63  C2   C1   C18  O19   180.00   0.0  0
 LBA  CONST_64  C4   C5   C18  O19   180.00   0.0  0
 LBA  CONST_65  C7   C6   C25  O24   180.00   0.0  0
 LBA  CONST_66  C9   C10  C25  O24   180.00   0.0  0
 LBA  CONST_67  C30  C28  C29  C13   180.00   0.0  0
 LBA  CONST_68  C31  C12  C11  C17   180.00   0.0  0
 LBA  CONST_69  C31  C12  C15  C19   180.00   0.0  0
 LBA  CONST_70  C30  C28  C27  C26   180.00   0.0  0
 LBA  CONST_71  H2   C2   C1   C18   180.00   0.0  0
 LBA  CONST_72  H3   C4   C5   C18   180.00   0.0  0
 LBA  CONST_73  H12  C7   C6   C25   180.00   0.0  0
 LBA  CONST_74  H13  C9   C10  C25   180.00   0.0  0
 LBA  CONST_75  H10  C5   C18  C1    180.00   0.0  0
 LBA  CONST_76  H1   C1   C2   C3    180.00   0.0  0
 LBA  CONST_77  H15  N2   C24  C3      0.00   0.0  0
 LBA  CONST_78  H14  C10  C25  C6    180.00   0.0  0
 LBA  CONST_79  H11  C6   C7   C8    180.00   0.0  0
 LBA  CONST_80  H16  N4   C22  C8      0.00   0.0  0
 LBA  CONST_81  H22  C29  C13  N2      0.00   0.0  0
 LBA  CONST_82  H20  C26  C14  C13   180.00   0.0  0
 LBA  CONST_83  H21  C27  C26  C14   180.00   0.0  0
 LBA  CONST_84  H19  C19  C16  N4      0.00   0.0  0
 LBA  CONST_85  H17  C11  C17  C16   180.00   0.0  0
 LBA  CONST_86  H18  C15  C19  C16   180.00   0.0  0
 LBA  Var_01    C6   C25  O24  C23   178.61  30.0  2
 LBA  Var_02    C1   C18  O19  C20   179.30  30.0  2
 LBA  Var_03    O2   C31  C12  C11  -179.47  30.0  2
 LBA  Var_04    O3   C30  C28  C27    -0.26  30.0  2
 LBA  Var_05    C21  C20  O19  C18  -179.31  30.0  3
 LBA  Var_06    H4   C23  O24  C25    62.54  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
 LBA  chir_01  C21  O22  C20  C23  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
 LBA  plan-1  C18  0.020
 LBA  plan-1  O19  0.020
 LBA  plan-1  C1   0.020
 LBA  plan-1  C2   0.020
 LBA  plan-1  C3   0.020
 LBA  plan-1  C4   0.020
 LBA  plan-1  C5   0.020
 LBA  plan-1  C24  0.020
 LBA  plan-1  H1   0.020
 LBA  plan-1  H2   0.020
 LBA  plan-1  H3   0.020
 LBA  plan-1  H10  0.020
 LBA  plan-2  C25  0.020
 LBA  plan-2  C6   0.020
 LBA  plan-2  C7   0.020
 LBA  plan-2  C8   0.020
 LBA  plan-2  C9   0.020
 LBA  plan-2  C10  0.020
 LBA  plan-2  C22  0.020
 LBA  plan-2  H11  0.020
 LBA  plan-2  H12  0.020
 LBA  plan-2  H13  0.020
 LBA  plan-2  H14  0.020
 LBA  plan-2  O24  0.020
 LBA  plan-3  C3   0.020
 LBA  plan-3  C24  0.020
 LBA  plan-3  N2   0.020
 LBA  plan-3  C13  0.020
 LBA  plan-3  C14  0.020
 LBA  plan-3  N1   0.020
 LBA  plan-3  C26  0.020
 LBA  plan-3  C27  0.020
 LBA  plan-3  C28  0.020
 LBA  plan-3  C29  0.020
 LBA  plan-3  C30  0.020
 LBA  plan-3  H15  0.020
 LBA  plan-3  H20  0.020
 LBA  plan-3  H21  0.020
 LBA  plan-3  H22  0.020
 LBA  plan-4  C8   0.020
 LBA  plan-4  C22  0.020
 LBA  plan-4  N4   0.020
 LBA  plan-4  C16  0.020
 LBA  plan-4  C17  0.020
 LBA  plan-4  N3   0.020
 LBA  plan-4  C11  0.020
 LBA  plan-4  C12  0.020
 LBA  plan-4  C15  0.020
 LBA  plan-4  C19  0.020
 LBA  plan-4  H16  0.020
 LBA  plan-4  H17  0.020
 LBA  plan-4  H18  0.020
 LBA  plan-4  H19  0.020
 LBA  plan-4  C31  0.020
 LBA  plan-5  C28  0.020
 LBA  plan-5  C30  0.020
 LBA  plan-5  O3   0.020
 LBA  plan-5  O4   0.020
 LBA  plan-6  C12  0.020
 LBA  plan-6  C31  0.020
 LBA  plan-6  O2   0.020
 LBA  plan-6  O1   0.020

