# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 02:48:25 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-methoxybiphenyl-2-olate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]
#
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
 783  783  3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-methoxybiphenyl-2-olate  ligand  46  27  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_783
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
 783  C1    C  CR6    0   0.001  -5.2702  -0.3093   0.0317
 783  C2    C  CR16   0  -0.308  -4.8086  -1.6359  -0.0954
 783  C3    C  CR16   0  -0.302  -3.4593  -1.9149  -0.1392
 783  C4    C  CR56   0   0.366  -2.5695  -0.8453  -0.0672
 783  C5    C  CR56   0   0.094  -3.0124   0.5006   0.0522
 783  C6    C  CR16   0  -0.390  -4.3798   0.7580   0.1063
 783  C7    C  C      0   0.578  -6.7095  -0.0511   0.0842
 783  N1    N  NH2    0  -0.772  -7.5338  -0.8100  -0.6025
 783  N2    N  NC2    1  -0.771  -7.1672   0.9374   0.8195
 783  N3    N  NR15   0  -0.759  -1.2197  -0.8211  -0.0912
 783  CN4   C  CR15   0  -0.473  -1.8499   1.3163   0.0900
 783  C8    C  CR5    0   0.399  -0.7620   0.4693   0.0043
 783  C1'   C  CR6    0  -0.161   0.6658   0.7448   0.0087
 783  C2'   C  CR16   0  -0.437   1.0888   2.0737   0.0560
 783  C3'   C  CR6    0   0.364   2.4303   2.4079   0.0681
 783  O3'   O  O2     0  -0.491   2.7360   3.7375   0.1189
 783  C3X   C  CH3    0  -0.430   4.0950   4.1009   0.1095
 783  C4'   C  CR16   0  -0.426   3.3714   1.3812   0.0393
 783  C5'   C  CR6    0  -0.106   2.9897   0.0441  -0.0041
 783  C6'   C  CR6    0   0.299   1.6090  -0.3413  -0.0340
 783  O6'   O  OC    -1  -0.612   1.2521  -1.5639  -0.1036
 783  C1B   C  CR6    0   0.106   4.0459  -0.9874  -0.0438
 783  C2B   C  CR16   0  -0.321   5.1549  -0.8317  -0.8804
 783  C3B   C  CR16   0  -0.243   6.1841  -1.7640  -0.8980
 783  C4B   C  CR16   0  -0.278   6.1259  -2.8815  -0.0774
 783  C5B   C  CR16   0  -0.246   5.0289  -3.0526   0.7592
 783  C6B   C  CR16   0  -0.294   4.0001  -2.1225   0.7722
 783  HC2   H  HCR6   0   0.265  -5.5138  -2.4561  -0.1199
 783  HC3   H  HCR6   0   0.267  -3.1089  -2.9356  -0.2186
 783  HC6   H  HCR6   0   0.265  -4.7360   1.7790   0.1751
 783  HH11  H  HNH2   0   0.433  -8.5352  -0.7080  -0.5399
 783  HH12  H  HNH2   0   0.441  -7.1837  -1.4784  -1.2685
 783  HH21  H  HNC2   0   0.442  -6.5605   1.4257   1.4569
 783  HH22  H  HNC2   0   0.434  -8.1411   1.1993   0.8224
 783  HN3   H  HNR5   0   0.414  -0.5253  -1.5714  -0.1467
 783  HCN4  H  HCR5   0   0.242  -1.8266   2.3906   0.1779
 783  HC2'  H  HCR6   0   0.240   0.3536   2.8704   0.0851
 783  H31'  H  HCH3   0   0.216   4.6345   3.7188   0.9824
 783  H32'  H  HCH3   0   0.215   4.6111   3.7561  -0.7925
 783  H33'  H  HCH3   0   0.251   4.1305   5.1883   0.1326
 783  HC4'  H  HCR6   0   0.262   4.4310   1.6049   0.0749
 783  H2B   H  HCR6   0   0.242   5.2076   0.0293  -1.5363
 783  H3B   H  HCR6   0   0.248   7.0285  -1.6176  -1.5598
 783  H4B   H  HCR6   0   0.249   6.9254  -3.6109  -0.0877
 783  H5B   H  HCR6   0   0.248   4.9754  -3.9171   1.4092
 783  H6B   H  HCR6   0   0.237   3.1616  -2.2705   1.4375

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
 783  C1   C2    aromatic  1.410  0.020  1.410
 783  C1   C6    aromatic  1.392  0.020  1.392
 783  C1   C7    single    1.463  0.020  1.463
 783  C2   C3    aromatic  1.379  0.020  1.379
 783  C2   HC2   single    0.930  0.020  1.080
 783  C3   C4    aromatic  1.393  0.020  1.393
 783  C3   HC3   single    0.930  0.020  1.080
 783  C4   C5    aromatic  1.422  0.020  1.422
 783  C4   N3    aromatic  1.350  0.020  1.350
 783  C5   C6    aromatic  1.392  0.020  1.392
 783  C5   CN4   aromatic  1.421  0.020  1.421
 783  C6   HC6   single    0.930  0.020  1.080
 783  C7   N1    single    1.314  0.020  1.314
 783  C7   N2    double    1.314  0.020  1.314
 783  N1   HH11  single    0.860  0.020  1.020
 783  N1   HH12  single    0.860  0.020  1.020
 783  N2   HH21  single    0.860  0.020  1.020
 783  N2   HH22  single    0.860  0.020  1.020
 783  N3   C8    aromatic  1.372  0.020  1.372
 783  N3   HN3   single    0.860  0.020  1.020
 783  CN4  C8    aromatic  1.381  0.020  1.381
 783  CN4  HCN4  single    0.930  0.020  1.080
 783  C8   C1'   single    1.454  0.020  1.454
 783  C1'  C2'   aromatic  1.395  0.020  1.395
 783  C1'  C6'   aromatic  1.439  0.020  1.439
 783  C2'  C3'   aromatic  1.383  0.020  1.383
 783  C2'  HC2'  single    0.930  0.020  1.080
 783  C3'  O3'   single    1.365  0.020  1.365
 783  C3'  C4'   aromatic  1.393  0.020  1.393
 783  O3'  C3X   single    1.407  0.020  1.407
 783  C3X  H31'  single    0.970  0.020  1.090
 783  C3X  H32'  single    0.970  0.020  1.090
 783  C3X  H33'  single    0.970  0.020  1.090
 783  C4'  C5'   aromatic  1.391  0.020  1.391
 783  C4'  HC4'  single    0.930  0.020  1.080
 783  C5'  C6'   aromatic  1.434  0.020  1.434
 783  C5'  C1B   single    1.477  0.020  1.477
 783  C6'  O6'   single    1.276  0.020  1.276
 783  C1B  C2B   aromatic  1.398  0.020  1.398
 783  C1B  C6B   aromatic  1.399  0.020  1.399
 783  C2B  C3B   aromatic  1.389  0.020  1.389
 783  C2B  H2B   single    0.930  0.020  1.080
 783  C3B  C4B   aromatic  1.388  0.020  1.388
 783  C3B  H3B   single    0.930  0.020  1.080
 783  C4B  C5B   aromatic  1.390  0.020  1.390
 783  C4B  H4B   single    0.930  0.020  1.080
 783  C5B  C6B   aromatic  1.387  0.020  1.387
 783  C5B  H5B   single    0.930  0.020  1.080
 783  C6B  H6B   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
 783  C7    C1   C6    119.47  3.000
 783  C7    C1   C2    119.41  3.000
 783  C6    C1   C2    121.12  3.000
 783  HC2   C2   C3    118.93  3.000
 783  HC2   C2   C1    120.12  3.000
 783  C3    C2   C1    120.90  3.000
 783  HC3   C3   C4    121.41  3.000
 783  HC3   C3   C2    120.67  3.000
 783  C4    C3   C2    117.91  3.000
 783  N3    C4   C5    107.21  3.000
 783  N3    C4   C3    130.65  3.000
 783  C5    C4   C3    122.15  3.000
 783  CN4   C5   C6    134.14  3.000
 783  CN4   C5   C4    106.91  3.000
 783  C6    C5   C4    118.95  3.000
 783  HC6   C6   C5    119.97  3.000
 783  HC6   C6   C1    121.04  3.000
 783  C5    C6   C1    118.97  3.000
 783  N2    C7   N1    120.54  3.000
 783  N2    C7   C1    119.70  3.000
 783  N1    C7   C1    119.76  3.000
 783  HH12  N1   HH11  116.98  3.000
 783  HH12  N1   C7    120.74  3.000
 783  HH11  N1   C7    122.14  3.000
 783  HH22  N2   HH21  117.02  3.000
 783  HH22  N2   C7    122.23  3.000
 783  HH21  N2   C7    120.62  3.000
 783  HN3   N3   C8    117.82  3.000
 783  HN3   N3   C4    131.74  3.000
 783  C8    N3   C4    110.43  3.000
 783  HCN4  CN4  C8    126.80  3.000
 783  HCN4  CN4  C5    126.30  3.000
 783  C8    CN4  C5    106.90  3.000
 783  C1'   C8   CN4   131.06  3.000
 783  C1'   C8   N3    120.38  3.000
 783  CN4   C8   N3    108.55  3.000
 783  C6'   C1'  C2'   121.40  3.000
 783  C6'   C1'  C8    120.03  3.000
 783  C2'   C1'  C8    118.57  3.000
 783  HC2'  C2'  C3'   118.68  3.000
 783  HC2'  C2'  C1'   119.67  3.000
 783  C3'   C2'  C1'   121.64  3.000
 783  C4'   C3'  O3'   124.56  3.000
 783  C4'   C3'  C2'   118.50  3.000
 783  O3'   C3'  C2'   116.94  3.000
 783  C3X   O3'  C3'   117.88  3.000
 783  H33'  C3X  H32'  108.47  3.000
 783  H33'  C3X  H31'  108.40  3.000
 783  H32'  C3X  H31'  108.33  3.000
 783  H33'  C3X  O3'   106.83  3.000
 783  H32'  C3X  O3'   112.30  3.000
 783  H31'  C3X  O3'   112.36  3.000
 783  HC4'  C4'  C5'   117.89  3.000
 783  HC4'  C4'  C3'   120.52  3.000
 783  C5'   C4'  C3'   121.58  3.000
 783  C1B   C5'  C6'   120.03  3.000
 783  C1B   C5'  C4'   118.41  3.000
 783  C6'   C5'  C4'   121.55  3.000
 783  O6'   C6'  C5'   121.89  3.000
 783  O6'   C6'  C1'   122.79  3.000
 783  C5'   C6'  C1'   115.32  3.000
 783  C6B   C1B  C2B   117.75  3.000
 783  C6B   C1B  C5'   121.85  3.000
 783  C2B   C1B  C5'   120.38  3.000
 783  H2B   C2B  C3B   119.32  3.000
 783  H2B   C2B  C1B   119.30  3.000
 783  C3B   C2B  C1B   121.38  3.000
 783  H3B   C3B  C4B   120.20  3.000
 783  H3B   C3B  C2B   119.66  3.000
 783  C4B   C3B  C2B   120.14  3.000
 783  H4B   C4B  C5B   120.38  3.000
 783  H4B   C4B  C3B   120.41  3.000
 783  C5B   C4B  C3B   119.21  3.000
 783  H5B   C5B  C6B   119.55  3.000
 783  H5B   C5B  C4B   119.89  3.000
 783  C6B   C5B  C4B   120.56  3.000
 783  H6B   C6B  C5B   119.31  3.000
 783  H6B   C6B  C1B   119.72  3.000
 783  C5B   C6B  C1B   120.96  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
 783  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 783  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 783  CONST_03  CN4   C5   C6   C1   180.00   0.0  0
 783  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 783  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 783  CONST_06  N3    C4   C3   C2   180.00   0.0  0
 783  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 783  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 783  CONST_09  CN4   C5   C4   C3   180.00   0.0  0
 783  CONST_10  C8    N3   C4   C3   180.00   0.0  0
 783  CONST_11  C8    CN4  C5   C4     0.00   0.0  0
 783  CONST_12  CN4   C8   N3   C4     0.00   0.0  0
 783  CONST_13  C1'   C8   N3   C4   180.00   0.0  0
 783  CONST_14  C8    N3   C4   C5     0.00   0.0  0
 783  CONST_15  N3    C8   CN4  C5     0.00   0.0  0
 783  CONST_16  C1'   C8   CN4  C5   180.00   0.0  0
 783  CONST_17  N3    C4   C5   C6   180.00   0.0  0
 783  CONST_18  C8    CN4  C5   C6   180.00   0.0  0
 783  CONST_19  CN4   C5   C4   N3     0.00   0.0  0
 783  CONST_20  C2'   C1'  C8   N3   180.00   0.0  0
 783  CONST_21  C6'   C1'  C8   N3     0.00   0.0  0
 783  CONST_22  C2'   C1'  C8   CN4    0.00   0.0  0
 783  CONST_23  C6'   C1'  C8   CN4  180.00   0.0  0
 783  CONST_24  C3'   C2'  C1'  C8   180.00   0.0  0
 783  CONST_25  C5'   C6'  C1'  C8   180.00   0.0  0
 783  CONST_26  C4'   C3'  C2'  C1'    0.00   0.0  0
 783  CONST_27  C4'   C5'  C6'  C1'    0.00   0.0  0
 783  CONST_28  C1B   C5'  C6'  C1'  180.00   0.0  0
 783  CONST_29  C5'   C6'  C1'  C2'    0.00   0.0  0
 783  CONST_30  C5'   C4'  C3'  C2'    0.00   0.0  0
 783  CONST_31  C6'   C1'  C2'  C3'    0.00   0.0  0
 783  CONST_32  C6'   C5'  C4'  C3'    0.00   0.0  0
 783  CONST_33  C1B   C5'  C4'  C3'  180.00   0.0  0
 783  CONST_36  C3B   C2B  C1B  C5'  180.00   0.0  0
 783  CONST_37  C5B   C6B  C1B  C5'  180.00   0.0  0
 783  CONST_40  C4B   C3B  C2B  C1B    0.00   0.0  0
 783  CONST_41  C4B   C5B  C6B  C1B    0.00   0.0  0
 783  CONST_42  C5B   C6B  C1B  C2B    0.00   0.0  0
 783  CONST_43  C5B   C4B  C3B  C2B    0.00   0.0  0
 783  CONST_44  C6B   C1B  C2B  C3B    0.00   0.0  0
 783  CONST_45  C6B   C5B  C4B  C3B    0.00   0.0  0
 783  CONST_46  C7    C1   C2   C3   180.00   0.0  0
 783  CONST_47  C7    C1   C6   C5   180.00   0.0  0
 783  CONST_48  O6'   C6'  C1'  C8     0.00   0.0  0
 783  CONST_49  O3'   C3'  C2'  C1'  180.00   0.0  0
 783  CONST_50  O6'   C6'  C1'  C2'  180.00   0.0  0
 783  CONST_51  C5'   C4'  C3'  O3'  180.00   0.0  0
 783  CONST_52  O6'   C6'  C5'  C4'  180.00   0.0  0
 783  CONST_53  C1B   C5'  C6'  O6'    0.00   0.0  0
 783  CONST_54  HC3   C3   C2   C1   180.00   0.0  0
 783  CONST_55  HC6   C6   C1   C2   180.00   0.0  0
 783  CONST_56  HN3   N3   C4   C3     0.00   0.0  0
 783  CONST_57  HC2   C2   C3   C4   180.00   0.0  0
 783  CONST_58  HCN4  CN4  C5   C4   180.00   0.0  0
 783  CONST_59  HC2'  C2'  C1'  C8     0.00   0.0  0
 783  CONST_60  HC4'  C4'  C3'  C2'  180.00   0.0  0
 783  CONST_61  H2B   C2B  C1B  C5'    0.00   0.0  0
 783  CONST_62  H6B   C6B  C1B  C5'    0.00   0.0  0
 783  CONST_63  H3B   C3B  C2B  C1B  180.00   0.0  0
 783  CONST_64  H5B   C5B  C6B  C1B  180.00   0.0  0
 783  CONST_65  H4B   C4B  C3B  C2B  180.00   0.0  0
 783  CONST_66  HH11  N1   C7   C1   180.00   0.0  0
 783  CONST_67  HH12  N1   C7   C1     0.00   0.0  0
 783  CONST_68  HH21  N2   C7   C1     0.00   0.0  0
 783  CONST_69  HH22  N2   C7   C1   180.00   0.0  0
 783  Var_01    N1    C7   C1   C2   -33.75  30.0  2
 783  Var_02    C4'   C3'  O3'  C3X    1.60  30.0  2
 783  Var_03    H31'  C3X  O3'  C3'  -62.47  30.0  3

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
 783  plan-1  C8    0.020
 783  plan-1  C1'   0.020
 783  plan-1  C2'   0.020
 783  plan-1  C3'   0.020
 783  plan-1  O3'   0.020
 783  plan-1  C4'   0.020
 783  plan-1  C5'   0.020
 783  plan-1  C6'   0.020
 783  plan-1  O6'   0.020
 783  plan-1  C1B   0.020
 783  plan-1  HC2'  0.020
 783  plan-1  HC4'  0.020
 783  plan-2  C5'   0.020
 783  plan-2  C1B   0.020
 783  plan-2  C2B   0.020
 783  plan-2  C3B   0.020
 783  plan-2  C4B   0.020
 783  plan-2  C5B   0.020
 783  plan-2  C6B   0.020
 783  plan-2  H2B   0.020
 783  plan-2  H3B   0.020
 783  plan-2  H4B   0.020
 783  plan-2  H5B   0.020
 783  plan-2  H6B   0.020
 783  plan-3  C1    0.020
 783  plan-3  C2    0.020
 783  plan-3  C3    0.020
 783  plan-3  C4    0.020
 783  plan-3  C5    0.020
 783  plan-3  C6    0.020
 783  plan-3  C7    0.020
 783  plan-3  N3    0.020
 783  plan-3  CN4   0.020
 783  plan-3  C8    0.020
 783  plan-3  C1'   0.020
 783  plan-3  HC2   0.020
 783  plan-3  HC3   0.020
 783  plan-3  HC6   0.020
 783  plan-3  HN3   0.020
 783  plan-3  HCN4  0.020
 783  plan-4  C1    0.020
 783  plan-4  C7    0.020
 783  plan-4  N1    0.020
 783  plan-4  N2    0.020
 783  plan-4  HH11  0.020
 783  plan-4  HH12  0.020
 783  plan-4  HH21  0.020
 783  plan-4  HH22  0.020

