# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 19:12:36 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: amino[6-chloro-2-(2-hydroxybiphenyl-3-yl)-1H-indol-5-yl]methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4
#
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
 132  132  amino[6-chloro-2-(2-hydroxybiphenyl-3-yl)-1H-indol-5-yl]methaniminium  ligand  43  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_132
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
 132  C1    C   CR6   0  -0.066  -4.4611   0.1893   0.2043
 132  C2    C   CR6   0   0.043  -4.0133  -1.1083  -0.1184
 132  C3    C   CR16  0  -0.379  -2.6767  -1.3875  -0.2851
 132  C4    C   CR56  0   0.446  -1.7794  -0.3390  -0.1039
 132  C5    C   CR56  0   0.087  -2.1963   0.9719   0.2222
 132  C6    C   CR16  0  -0.299  -3.5559   1.2267   0.3637
 132  C7    C   C     0   0.531  -5.8836   0.5006   0.3930
 132  N1    N   NH2   0  -0.736  -6.5620  -0.1051   1.3345
 132  N2    N   NC2   1  -0.672  -6.4252   1.4138  -0.3774
 132  N3    N   NR15  0  -0.707  -0.4303  -0.3248  -0.1861
 132  C9    C   CR15  0  -0.488  -1.0231   1.7616   0.3370
 132  C8    C   CR5   0   0.437   0.0472   0.9392   0.0777
 132  C1'   C   CR6   0  -0.090   1.4664   1.2934   0.0568
 132  C2'   C   CR16  0  -0.327   1.8180   2.6461   0.0448
 132  C3'   C   CR16  0  -0.176   3.1364   3.0545   0.0328
 132  C4'   C   CR16  0  -0.309   4.1457   2.1038   0.0374
 132  C5'   C   CR6   0   0.054   3.8438   0.7491   0.0567
 132  C6'   C   CR6   0   0.185   2.5026   0.3482   0.0539
 132  O6'   O   OH1   0  -0.687   2.1682  -0.9599   0.0431
 132  C1B   C   CR6   0   0.238   4.9269  -0.2621   0.0659
 132  C2B   C   CR16  0  -0.288   5.8332  -0.3327  -0.9917
 132  C3B   C   CR16  0  -0.191   6.8611  -1.2632  -0.9787
 132  C4B   C   CR16  0  -0.259   6.9946  -2.1408   0.0890
 132  C5B   C   CR16  0  -0.263   6.0992  -2.0791   1.1468
 132  C6B   C   CR16  0  -0.364   5.0719  -1.1457   1.1370
 132  CL2   CL  CL    0  -0.102  -5.1613  -2.3773  -0.3867
 132  HC3   H   HCR6  0   0.261  -2.3462  -2.3805  -0.5552
 132  HC6   H   HCR6  0   0.291  -3.9044   2.2153   0.6338
 132  HH11  H   HNH2  0   0.415  -7.5494   0.0368   1.4778
 132  HH12  H   HNH2  0   0.390  -6.0889  -0.7144   1.9811
 132  HH21  H   HNC2  0   0.489  -5.9045   1.7803  -1.1572
 132  HH22  H   HNC2  0   0.455  -7.3671   1.7502  -0.2513
 132  HN3   H   HNR5  0   0.411   0.1535  -1.1197  -0.3853
 132  HC9   H   HCR5  0   0.245  -0.9848   2.8062   0.5955
 132  HC'2  H   HCR6  0   0.262   1.0372   3.3936   0.0282
 132  HC'3  H   HCR6  0   0.267   3.3770   4.1083   0.0198
 132  HC'4  H   HCR6  0   0.248   5.1841   2.4104   0.0379
 132  HO6   H   HOH1  0   0.458   2.9532  -1.5121  -0.0639
 132  H2'   H   HCR6  0   0.219   5.7264   0.3435  -1.8306
 132  H3'   H   HCR6  0   0.244   7.5565  -1.3061  -1.8064
 132  H4'   H   HCR6  0   0.261   7.7967  -2.8667   0.0979
 132  H5'   H   HCR6  0   0.242   6.2040  -2.7520   1.9876
 132  H6'   H   HCR6  0   0.225   4.3981  -1.0834   1.9834

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
 132  C1   C2    aromatic  1.410  0.020  1.410
 132  C1   C6    aromatic  1.386  0.020  1.386
 132  C1   C7    single    1.468  0.020  1.468
 132  C2   C3    aromatic  1.376  0.020  1.376
 132  C2   CL2   single    1.732  0.020  1.732
 132  C3   C4    aromatic  1.392  0.020  1.392
 132  C3   HC3   single    0.930  0.020  1.080
 132  C4   C5    aromatic  1.414  0.020  1.414
 132  C4   N3    aromatic  1.352  0.020  1.352
 132  C5   C6    aromatic  1.390  0.020  1.390
 132  C5   C9    aromatic  1.419  0.020  1.419
 132  C6   HC6   single    0.930  0.020  1.080
 132  C7   N1    single    1.309  0.020  1.309
 132  C7   N2    double    1.312  0.020  1.312
 132  N1   HH11  single    0.860  0.020  1.020
 132  N1   HH12  single    0.860  0.020  1.020
 132  N2   HH21  single    0.860  0.020  1.020
 132  N2   HH22  single    0.860  0.020  1.020
 132  N3   C8    aromatic  1.377  0.020  1.377
 132  N3   HN3   single    0.860  0.020  1.020
 132  C9   C8    aromatic  1.374  0.020  1.374
 132  C9   HC9   single    0.930  0.020  1.080
 132  C8   C1'   single    1.463  0.020  1.463
 132  C1'  C2'   aromatic  1.398  0.020  1.398
 132  C1'  C6'   aromatic  1.403  0.020  1.403
 132  C2'  C3'   aromatic  1.380  0.020  1.380
 132  C2'  HC'2  single    0.930  0.020  1.080
 132  C3'  C4'   aromatic  1.387  0.020  1.387
 132  C3'  HC'3  single    0.930  0.020  1.080
 132  C4'  C5'   aromatic  1.388  0.020  1.388
 132  C4'  HC'4  single    0.930  0.020  1.080
 132  C5'  C6'   aromatic  1.400  0.020  1.400
 132  C5'  C1B   single    1.482  0.020  1.482
 132  C6'  O6'   single    1.350  0.020  1.350
 132  O6'  HO6   single    0.850  0.020  0.980
 132  C1B  C2B   aromatic  1.395  0.020  1.395
 132  C1B  C6B   aromatic  1.396  0.020  1.396
 132  C2B  C3B   aromatic  1.387  0.020  1.387
 132  C2B  H2'   single    0.930  0.020  1.080
 132  C3B  C4B   aromatic  1.388  0.020  1.388
 132  C3B  H3'   single    0.930  0.020  1.080
 132  C4B  C5B   aromatic  1.387  0.020  1.387
 132  C4B  H4'   single    0.930  0.020  1.080
 132  C5B  C6B   aromatic  1.388  0.020  1.388
 132  C5B  H5'   single    0.930  0.020  1.080
 132  C6B  H6'   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
 132  C7    C1   C6    117.34  3.000
 132  C7    C1   C2    122.15  3.000
 132  C6    C1   C2    120.51  3.000
 132  CL2   C2   C3    118.46  3.000
 132  CL2   C2   C1    119.94  3.000
 132  C3    C2   C1    121.54  3.000
 132  HC3   C3   C4    121.84  3.000
 132  HC3   C3   C2    120.92  3.000
 132  C4    C3   C2    117.24  3.000
 132  N3    C4   C5    107.38  3.000
 132  N3    C4   C3    130.05  3.000
 132  C5    C4   C3    122.58  3.000
 132  C9    C5   C6    134.29  3.000
 132  C9    C5   C4    106.91  3.000
 132  C6    C5   C4    118.80  3.000
 132  HC6   C6   C5    120.50  3.000
 132  HC6   C6   C1    120.13  3.000
 132  C5    C6   C1    119.33  3.000
 132  N2    C7   N1    122.04  3.000
 132  N2    C7   C1    118.17  3.000
 132  N1    C7   C1    119.76  3.000
 132  HH12  N1   HH11  117.02  3.000
 132  HH12  N1   C7    119.91  3.000
 132  HH11  N1   C7    123.02  3.000
 132  HH22  N2   HH21  117.30  3.000
 132  HH22  N2   C7    123.00  3.000
 132  HH21  N2   C7    119.65  3.000
 132  HN3   N3   C8    124.20  3.000
 132  HN3   N3   C4    125.65  3.000
 132  C8    N3   C4    110.13  3.000
 132  HC9   C9   C8    126.73  3.000
 132  HC9   C9   C5    126.07  3.000
 132  C8    C9   C5    107.19  3.000
 132  C1'   C8   C9    127.83  3.000
 132  C1'   C8   N3    123.78  3.000
 132  C9    C8   N3    108.39  3.000
 132  C6'   C1'  C2'   117.80  3.000
 132  C6'   C1'  C8    123.61  3.000
 132  C2'   C1'  C8    118.58  3.000
 132  HC'2  C2'  C3'   119.02  3.000
 132  HC'2  C2'  C1'   119.19  3.000
 132  C3'   C2'  C1'   121.78  3.000
 132  HC'3  C3'  C4'   120.42  3.000
 132  HC'3  C3'  C2'   120.08  3.000
 132  C4'   C3'  C2'   119.50  3.000
 132  HC'4  C4'  C5'   119.01  3.000
 132  HC'4  C4'  C3'   120.27  3.000
 132  C5'   C4'  C3'   120.72  3.000
 132  C1B   C5'  C6'   120.33  3.000
 132  C1B   C5'  C4'   120.47  3.000
 132  C6'   C5'  C4'   119.20  3.000
 132  O6'   C6'  C5'   120.98  3.000
 132  O6'   C6'  C1'   118.04  3.000
 132  C5'   C6'  C1'   120.99  3.000
 132  HO6   O6'  C6'   110.71  3.000
 132  C6B   C1B  C2B   118.84  3.000
 132  C6B   C1B  C5'   120.83  3.000
 132  C2B   C1B  C5'   120.32  3.000
 132  H2'   C2B  C3B   119.97  3.000
 132  H2'   C2B  C1B   119.46  3.000
 132  C3B   C2B  C1B   120.57  3.000
 132  H3'   C3B  C4B   120.10  3.000
 132  H3'   C3B  C2B   119.72  3.000
 132  C4B   C3B  C2B   120.18  3.000
 132  H4'   C4B  C5B   120.14  3.000
 132  H4'   C4B  C3B   120.11  3.000
 132  C5B   C4B  C3B   119.75  3.000
 132  H5'   C5B  C6B   119.70  3.000
 132  H5'   C5B  C4B   120.15  3.000
 132  C6B   C5B  C4B   120.14  3.000
 132  H6'   C6B  C5B   119.55  3.000
 132  H6'   C6B  C1B   119.90  3.000
 132  C5B   C6B  C1B   120.52  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
 132  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 132  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 132  CONST_03  C9    C5   C6   C1   180.00   0.0  0
 132  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 132  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 132  CONST_06  N3    C4   C3   C2   180.00   0.0  0
 132  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 132  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 132  CONST_09  C9    C5   C4   C3   180.00   0.0  0
 132  CONST_10  C8    N3   C4   C3   180.00   0.0  0
 132  CONST_11  C8    C9   C5   C4     0.00   0.0  0
 132  CONST_12  C9    C8   N3   C4     0.00   0.0  0
 132  CONST_13  C1'   C8   N3   C4   180.00   0.0  0
 132  CONST_14  C8    N3   C4   C5     0.00   0.0  0
 132  CONST_15  N3    C8   C9   C5     0.00   0.0  0
 132  CONST_16  C1'   C8   C9   C5   180.00   0.0  0
 132  CONST_17  N3    C4   C5   C6   180.00   0.0  0
 132  CONST_18  C8    C9   C5   C6   180.00   0.0  0
 132  CONST_19  C9    C5   C4   N3     0.00   0.0  0
 132  CONST_20  C2'   C1'  C8   N3   180.00   0.0  0
 132  CONST_21  C6'   C1'  C8   N3     0.00   0.0  0
 132  CONST_22  C2'   C1'  C8   C9     0.00   0.0  0
 132  CONST_23  C6'   C1'  C8   C9   180.00   0.0  0
 132  CONST_24  C3'   C2'  C1'  C8   180.00   0.0  0
 132  CONST_25  C5'   C6'  C1'  C8   180.00   0.0  0
 132  CONST_26  C4'   C3'  C2'  C1'    0.00   0.0  0
 132  CONST_27  C4'   C5'  C6'  C1'    0.00   0.0  0
 132  CONST_28  C1B   C5'  C6'  C1'  180.00   0.0  0
 132  CONST_29  C5'   C6'  C1'  C2'    0.00   0.0  0
 132  CONST_30  C5'   C4'  C3'  C2'    0.00   0.0  0
 132  CONST_31  C6'   C1'  C2'  C3'    0.00   0.0  0
 132  CONST_32  C6'   C5'  C4'  C3'    0.00   0.0  0
 132  CONST_33  C1B   C5'  C4'  C3'  180.00   0.0  0
 132  CONST_36  C3B   C2B  C1B  C5'  180.00   0.0  0
 132  CONST_37  C5B   C6B  C1B  C5'  180.00   0.0  0
 132  CONST_40  C4B   C3B  C2B  C1B    0.00   0.0  0
 132  CONST_41  C4B   C5B  C6B  C1B    0.00   0.0  0
 132  CONST_42  C5B   C6B  C1B  C2B    0.00   0.0  0
 132  CONST_43  C5B   C4B  C3B  C2B    0.00   0.0  0
 132  CONST_44  C6B   C1B  C2B  C3B    0.00   0.0  0
 132  CONST_45  C6B   C5B  C4B  C3B    0.00   0.0  0
 132  CONST_46  C7    C1   C2   C3   180.00   0.0  0
 132  CONST_47  CL2   C2   C3   C4   180.00   0.0  0
 132  CONST_48  C7    C1   C6   C5   180.00   0.0  0
 132  CONST_49  CL2   C2   C1   C6   180.00   0.0  0
 132  CONST_50  O6'   C6'  C1'  C8     0.00   0.0  0
 132  CONST_51  O6'   C6'  C1'  C2'  180.00   0.0  0
 132  CONST_52  O6'   C6'  C5'  C4'  180.00   0.0  0
 132  CONST_53  C1B   C5'  C6'  O6'    0.00   0.0  0
 132  CONST_54  HC3   C3   C2   C1   180.00   0.0  0
 132  CONST_55  HC6   C6   C1   C2   180.00   0.0  0
 132  CONST_56  HN3   N3   C4   C3     0.00   0.0  0
 132  CONST_57  HC9   C9   C5   C4   180.00   0.0  0
 132  CONST_58  HC'2  C2'  C1'  C8     0.00   0.0  0
 132  CONST_59  HC'3  C3'  C2'  C1'  180.00   0.0  0
 132  CONST_60  HC'4  C4'  C3'  C2'  180.00   0.0  0
 132  CONST_61  H2'   C2B  C1B  C5'    0.00   0.0  0
 132  CONST_62  H6'   C6B  C1B  C5'    0.00   0.0  0
 132  CONST_63  H3'   C3B  C2B  C1B  180.00   0.0  0
 132  CONST_64  H5'   C5B  C6B  C1B  180.00   0.0  0
 132  CONST_65  H4'   C4B  C3B  C2B  180.00   0.0  0
 132  CONST_66  HH11  N1   C7   C1   180.00   0.0  0
 132  CONST_67  HH12  N1   C7   C1     0.00   0.0  0
 132  CONST_68  HH21  N2   C7   C1     0.00   0.0  0
 132  CONST_69  HH22  N2   C7   C1   180.00   0.0  0
 132  Var_01    N1    C7   C1   C2    60.61  30.0  2

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
 132  plan-1  C8    0.020
 132  plan-1  C1'   0.020
 132  plan-1  C2'   0.020
 132  plan-1  C3'   0.020
 132  plan-1  C4'   0.020
 132  plan-1  C5'   0.020
 132  plan-1  C6'   0.020
 132  plan-1  O6'   0.020
 132  plan-1  C1B   0.020
 132  plan-1  HC'2  0.020
 132  plan-1  HC'3  0.020
 132  plan-1  HC'4  0.020
 132  plan-2  C5'   0.020
 132  plan-2  C1B   0.020
 132  plan-2  C2B   0.020
 132  plan-2  C3B   0.020
 132  plan-2  C4B   0.020
 132  plan-2  C5B   0.020
 132  plan-2  C6B   0.020
 132  plan-2  H2'   0.020
 132  plan-2  H3'   0.020
 132  plan-2  H4'   0.020
 132  plan-2  H5'   0.020
 132  plan-2  H6'   0.020
 132  plan-3  C1    0.020
 132  plan-3  C2    0.020
 132  plan-3  C3    0.020
 132  plan-3  C4    0.020
 132  plan-3  C5    0.020
 132  plan-3  C6    0.020
 132  plan-3  C7    0.020
 132  plan-3  N3    0.020
 132  plan-3  C9    0.020
 132  plan-3  C8    0.020
 132  plan-3  C1'   0.020
 132  plan-3  CL2   0.020
 132  plan-3  HC3   0.020
 132  plan-3  HC6   0.020
 132  plan-3  HN3   0.020
 132  plan-3  HC9   0.020
 132  plan-4  C1    0.020
 132  plan-4  C7    0.020
 132  plan-4  N1    0.020
 132  plan-4  N2    0.020
 132  plan-4  HH11  0.020
 132  plan-4  HH12  0.020
 132  plan-4  HH21  0.020
 132  plan-4  HH22  0.020

