# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:51:28 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: 3-{5-[amino(iminio)methyl]-1H-indol-2-yl}biphenyl-2-olate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])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
 696  696  3-{5-[amino(iminio)methyl]-1H-indol-2-yl}biphenyl-2-olate  ligand  42  25  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_696
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
 696  C1    C  CR6    0   0.000  -4.9694   0.3932  -0.0328
 696  C2    C  CR16   0  -0.309  -4.3908   1.6751   0.0687
 696  C3    C  CR16   0  -0.302  -3.0211   1.8324   0.0947
 696  C4    C  CR56   0   0.363  -2.2318   0.6871   0.0298
 696  C5    C  CR56   0   0.096  -2.7932  -0.6157  -0.0670
 696  C6    C  CR16   0  -0.390  -4.1786  -0.7501  -0.1030
 696  C7    C  C      0   0.577  -6.4263   0.2625  -0.0623
 696  N1    N  NH2    0  -0.770  -6.9799  -0.6847  -0.7862
 696  N2    N  NC2    1  -0.772  -7.1699   1.0922   0.6347
 696  N3    N  NR15   0  -0.758  -0.8886   0.5424   0.0425
 696  CN4   C  CR15   0  -0.478  -1.7075  -1.5313  -0.1046
 696  C8    C  CR5    0   0.401  -0.5469  -0.7840  -0.0395
 696  C1'   C  CR6    0  -0.183   0.8497  -1.1875  -0.0532
 696  C2'   C  CR16   0  -0.326   1.1603  -2.5474  -0.1204
 696  C3'   C  CR16   0  -0.299   2.4655  -2.9967  -0.1397
 696  C4'   C  CR16   0  -0.293   3.4933  -2.0552  -0.0954
 696  C5'   C  CR6    0  -0.128   3.2436  -0.6941  -0.0339
 696  C6'   C  CR6    0   0.316   1.8930  -0.1932   0.0016
 696  O6'   O  OC    -1  -0.597   1.6510   1.0508   0.0865
 696  C1B   C  CR6    0   0.109   4.3832   0.2442   0.0179
 696  C2B   C  CR16   0  -0.321   5.4775  -0.0242   0.8454
 696  C3B   C  CR16   0  -0.243   6.5878   0.8094   0.8713
 696  C4B   C  CR16   0  -0.278   6.6278   1.9416   0.0699
 696  C5B   C  CR16   0  -0.246   5.5458   2.2266  -0.7550
 696  C6B   C  CR16   0  -0.297   4.4369   1.3938  -0.7774
 696  H2    H  HCR6   0   0.266  -5.0200   2.5552   0.0878
 696  H3    H  HCR6   0   0.267  -2.5801   2.8187   0.1554
 696  H6    H  HCR6   0   0.265  -4.6252  -1.7361  -0.1507
 696  HH11  H  HNH2   0   0.433  -7.9728  -0.8603  -0.7730
 696  HH12  H  HNH2   0   0.442  -6.4286  -1.2233  -1.4335
 696  HH21  H  HNC2   0   0.441  -6.7528   1.7243   1.2981
 696  HH22  H  HNC2   0   0.433  -8.1771   1.0821   0.5846
 696  HN3   H  HNR5   0   0.413  -0.1370   1.2322   0.0959
 696  HN4   H  HCR5   0   0.242  -1.7799  -2.6048  -0.1755
 696  H2'   H  HCR6   0   0.234   0.3543  -3.2715  -0.1603
 696  H3'   H  HCR6   0   0.231   2.6864  -4.0539  -0.1986
 696  H4'   H  HCR6   0   0.237   4.5224  -2.3970  -0.1301
 696  H2B   H  HCR6   0   0.242   5.4538  -0.8967   1.4875
 696  H3B   H  HCR6   0   0.248   7.4187   0.5754   1.5252
 696  H4B   H  HCR6   0   0.249   7.4904   2.5955   0.0863
 696  H5B   H  HCR6   0   0.247   5.5666   3.1044  -1.3889
 696  H6B   H  HCR6   0   0.237   3.6121   1.6300  -1.4346

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
 696  C1   C2    aromatic  1.410  0.020  1.410
 696  C1   C6    aromatic  1.392  0.020  1.392
 696  C1   C7    single    1.463  0.020  1.463
 696  C2   C3    aromatic  1.379  0.020  1.379
 696  C2   H2    single    0.930  0.020  1.080
 696  C3   C4    aromatic  1.393  0.020  1.393
 696  C3   H3    single    0.930  0.020  1.080
 696  C4   C5    aromatic  1.422  0.020  1.422
 696  C4   N3    aromatic  1.351  0.020  1.351
 696  C5   C6    aromatic  1.392  0.020  1.392
 696  C5   CN4   aromatic  1.421  0.020  1.421
 696  C6   H6    single    0.930  0.020  1.080
 696  C7   N1    single    1.314  0.020  1.314
 696  C7   N2    double    1.314  0.020  1.314
 696  N1   HH11  single    0.860  0.020  1.020
 696  N1   HH12  single    0.860  0.020  1.020
 696  N2   HH21  single    0.860  0.020  1.020
 696  N2   HH22  single    0.860  0.020  1.020
 696  N3   C8    aromatic  1.372  0.020  1.372
 696  N3   HN3   single    0.860  0.020  1.020
 696  CN4  C8    aromatic  1.382  0.020  1.382
 696  CN4  HN4   single    0.930  0.020  1.080
 696  C8   C1'   single    1.454  0.020  1.454
 696  C1'  C2'   aromatic  1.397  0.020  1.397
 696  C1'  C6'   aromatic  1.442  0.020  1.442
 696  C2'  C3'   aromatic  1.380  0.020  1.380
 696  C2'  H2'   single    0.930  0.020  1.080
 696  C3'  C4'   aromatic  1.395  0.020  1.395
 696  C3'  H3'   single    0.930  0.020  1.080
 696  C4'  C5'   aromatic  1.385  0.020  1.385
 696  C4'  H4'   single    0.930  0.020  1.080
 696  C5'  C6'   aromatic  1.441  0.020  1.441
 696  C5'  C1B   single    1.477  0.020  1.477
 696  C6'  O6'   single    1.270  0.020  1.270
 696  C1B  C2B   aromatic  1.398  0.020  1.398
 696  C1B  C6B   aromatic  1.399  0.020  1.399
 696  C2B  C3B   aromatic  1.389  0.020  1.389
 696  C2B  H2B   single    0.930  0.020  1.080
 696  C3B  C4B   aromatic  1.388  0.020  1.388
 696  C3B  H3B   single    0.930  0.020  1.080
 696  C4B  C5B   aromatic  1.390  0.020  1.390
 696  C4B  H4B   single    0.930  0.020  1.080
 696  C5B  C6B   aromatic  1.387  0.020  1.387
 696  C5B  H5B   single    0.930  0.020  1.080
 696  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
 696  C7    C1   C6    119.43  3.000
 696  C7    C1   C2    119.42  3.000
 696  C6    C1   C2    121.14  3.000
 696  H2    C2   C3    118.98  3.000
 696  H2    C2   C1    120.14  3.000
 696  C3    C2   C1    120.84  3.000
 696  H3    C3   C4    121.42  3.000
 696  H3    C3   C2    120.66  3.000
 696  C4    C3   C2    117.93  3.000
 696  N3    C4   C5    107.16  3.000
 696  N3    C4   C3    130.63  3.000
 696  C5    C4   C3    122.21  3.000
 696  CN4   C5   C6    134.23  3.000
 696  CN4   C5   C4    106.89  3.000
 696  C6    C5   C4    118.88  3.000
 696  H6    C6   C5    119.94  3.000
 696  H6    C6   C1    121.03  3.000
 696  C5    C6   C1    119.00  3.000
 696  N2    C7   N1    120.58  3.000
 696  N2    C7   C1    119.76  3.000
 696  N1    C7   C1    119.66  3.000
 696  HH12  N1   HH11  117.04  3.000
 696  HH12  N1   C7    120.60  3.000
 696  HH11  N1   C7    122.21  3.000
 696  HH22  N2   HH21  116.92  3.000
 696  HH22  N2   C7    122.17  3.000
 696  HH21  N2   C7    120.77  3.000
 696  HN3   N3   C8    118.20  3.000
 696  HN3   N3   C4    131.28  3.000
 696  C8    N3   C4    110.52  3.000
 696  HN4   CN4  C8    126.72  3.000
 696  HN4   CN4  C5    126.30  3.000
 696  C8    CN4  C5    106.98  3.000
 696  C1'   C8   CN4   131.01  3.000
 696  C1'   C8   N3    120.54  3.000
 696  CN4   C8   N3    108.45  3.000
 696  C6'   C1'  C2'   120.81  3.000
 696  C6'   C1'  C8    120.21  3.000
 696  C2'   C1'  C8    118.97  3.000
 696  H2'   C2'  C3'   119.01  3.000
 696  H2'   C2'  C1'   119.13  3.000
 696  C3'   C2'  C1'   121.86  3.000
 696  H3'   C3'  C4'   120.73  3.000
 696  H3'   C3'  C2'   120.80  3.000
 696  C4'   C3'  C2'   118.47  3.000
 696  H4'   C4'  C5'   118.81  3.000
 696  H4'   C4'  C3'   119.04  3.000
 696  C5'   C4'  C3'   122.14  3.000
 696  C1B   C5'  C6'   120.10  3.000
 696  C1B   C5'  C4'   119.12  3.000
 696  C6'   C5'  C4'   120.77  3.000
 696  O6'   C6'  C5'   121.37  3.000
 696  O6'   C6'  C1'   122.68  3.000
 696  C5'   C6'  C1'   115.94  3.000
 696  C6B   C1B  C2B   117.67  3.000
 696  C6B   C1B  C5'   122.12  3.000
 696  C2B   C1B  C5'   120.18  3.000
 696  H2B   C2B  C3B   119.33  3.000
 696  H2B   C2B  C1B   119.23  3.000
 696  C3B   C2B  C1B   121.44  3.000
 696  H3B   C3B  C4B   120.19  3.000
 696  H3B   C3B  C2B   119.67  3.000
 696  C4B   C3B  C2B   120.13  3.000
 696  H4B   C4B  C5B   120.36  3.000
 696  H4B   C4B  C3B   120.46  3.000
 696  C5B   C4B  C3B   119.18  3.000
 696  H5B   C5B  C6B   119.51  3.000
 696  H5B   C5B  C4B   119.91  3.000
 696  C6B   C5B  C4B   120.59  3.000
 696  H6B   C6B  C5B   119.27  3.000
 696  H6B   C6B  C1B   119.74  3.000
 696  C5B   C6B  C1B   120.99  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
 696  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 696  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 696  CONST_03  CN4   C5   C6   C1   180.00   0.0  0
 696  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 696  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 696  CONST_06  N3    C4   C3   C2   180.00   0.0  0
 696  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 696  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 696  CONST_09  CN4   C5   C4   C3   180.00   0.0  0
 696  CONST_10  C8    N3   C4   C3   180.00   0.0  0
 696  CONST_11  C8    CN4  C5   C4     0.00   0.0  0
 696  CONST_12  CN4   C8   N3   C4     0.00   0.0  0
 696  CONST_13  C1'   C8   N3   C4   180.00   0.0  0
 696  CONST_14  C8    N3   C4   C5     0.00   0.0  0
 696  CONST_15  N3    C8   CN4  C5     0.00   0.0  0
 696  CONST_16  C1'   C8   CN4  C5   180.00   0.0  0
 696  CONST_17  N3    C4   C5   C6   180.00   0.0  0
 696  CONST_18  C8    CN4  C5   C6   180.00   0.0  0
 696  CONST_19  CN4   C5   C4   N3     0.00   0.0  0
 696  CONST_20  C2'   C1'  C8   N3   180.00   0.0  0
 696  CONST_21  C6'   C1'  C8   N3     0.00   0.0  0
 696  CONST_22  C2'   C1'  C8   CN4    0.00   0.0  0
 696  CONST_23  C6'   C1'  C8   CN4  180.00   0.0  0
 696  CONST_24  C3'   C2'  C1'  C8   180.00   0.0  0
 696  CONST_25  C5'   C6'  C1'  C8   180.00   0.0  0
 696  CONST_26  C4'   C3'  C2'  C1'    0.00   0.0  0
 696  CONST_27  C4'   C5'  C6'  C1'    0.00   0.0  0
 696  CONST_28  C1B   C5'  C6'  C1'  180.00   0.0  0
 696  CONST_29  C5'   C6'  C1'  C2'    0.00   0.0  0
 696  CONST_30  C5'   C4'  C3'  C2'    0.00   0.0  0
 696  CONST_31  C6'   C1'  C2'  C3'    0.00   0.0  0
 696  CONST_32  C6'   C5'  C4'  C3'    0.00   0.0  0
 696  CONST_33  C1B   C5'  C4'  C3'  180.00   0.0  0
 696  CONST_36  C3B   C2B  C1B  C5'  180.00   0.0  0
 696  CONST_37  C5B   C6B  C1B  C5'  180.00   0.0  0
 696  CONST_40  C4B   C3B  C2B  C1B    0.00   0.0  0
 696  CONST_41  C4B   C5B  C6B  C1B    0.00   0.0  0
 696  CONST_42  C5B   C6B  C1B  C2B    0.00   0.0  0
 696  CONST_43  C5B   C4B  C3B  C2B    0.00   0.0  0
 696  CONST_44  C6B   C1B  C2B  C3B    0.00   0.0  0
 696  CONST_45  C6B   C5B  C4B  C3B    0.00   0.0  0
 696  CONST_46  C7    C1   C2   C3   180.00   0.0  0
 696  CONST_47  C7    C1   C6   C5   180.00   0.0  0
 696  CONST_48  O6'   C6'  C1'  C8     0.00   0.0  0
 696  CONST_49  O6'   C6'  C1'  C2'  180.00   0.0  0
 696  CONST_50  O6'   C6'  C5'  C4'  180.00   0.0  0
 696  CONST_51  C1B   C5'  C6'  O6'    0.00   0.0  0
 696  CONST_52  H3    C3   C2   C1   180.00   0.0  0
 696  CONST_53  H6    C6   C1   C2   180.00   0.0  0
 696  CONST_54  HN3   N3   C4   C3     0.00   0.0  0
 696  CONST_55  H2    C2   C3   C4   180.00   0.0  0
 696  CONST_56  HN4   CN4  C5   C4   180.00   0.0  0
 696  CONST_57  H2'   C2'  C1'  C8     0.00   0.0  0
 696  CONST_58  H3'   C3'  C2'  C1'  180.00   0.0  0
 696  CONST_59  H4'   C4'  C3'  C2'  180.00   0.0  0
 696  CONST_60  H2B   C2B  C1B  C5'    0.00   0.0  0
 696  CONST_61  H6B   C6B  C1B  C5'    0.00   0.0  0
 696  CONST_62  H3B   C3B  C2B  C1B  180.00   0.0  0
 696  CONST_63  H5B   C5B  C6B  C1B  180.00   0.0  0
 696  CONST_64  H4B   C4B  C3B  C2B  180.00   0.0  0
 696  CONST_65  HH11  N1   C7   C1   180.00   0.0  0
 696  CONST_66  HH12  N1   C7   C1     0.00   0.0  0
 696  CONST_67  HH21  N2   C7   C1     0.00   0.0  0
 696  CONST_68  HH22  N2   C7   C1   180.00   0.0  0
 696  Var_01    N1    C7   C1   C2   145.59  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
 696  plan-1  C8    0.020
 696  plan-1  C1'   0.020
 696  plan-1  C2'   0.020
 696  plan-1  C3'   0.020
 696  plan-1  C4'   0.020
 696  plan-1  C5'   0.020
 696  plan-1  C6'   0.020
 696  plan-1  O6'   0.020
 696  plan-1  C1B   0.020
 696  plan-1  H2'   0.020
 696  plan-1  H3'   0.020
 696  plan-1  H4'   0.020
 696  plan-2  C5'   0.020
 696  plan-2  C1B   0.020
 696  plan-2  C2B   0.020
 696  plan-2  C3B   0.020
 696  plan-2  C4B   0.020
 696  plan-2  C5B   0.020
 696  plan-2  C6B   0.020
 696  plan-2  H2B   0.020
 696  plan-2  H3B   0.020
 696  plan-2  H4B   0.020
 696  plan-2  H5B   0.020
 696  plan-2  H6B   0.020
 696  plan-3  C1    0.020
 696  plan-3  C2    0.020
 696  plan-3  C3    0.020
 696  plan-3  C4    0.020
 696  plan-3  C5    0.020
 696  plan-3  C6    0.020
 696  plan-3  C7    0.020
 696  plan-3  N3    0.020
 696  plan-3  CN4   0.020
 696  plan-3  C8    0.020
 696  plan-3  C1'   0.020
 696  plan-3  H2    0.020
 696  plan-3  H3    0.020
 696  plan-3  H6    0.020
 696  plan-3  HN3   0.020
 696  plan-3  HN4   0.020
 696  plan-4  C1    0.020
 696  plan-4  C7    0.020
 696  plan-4  N1    0.020
 696  plan-4  N2    0.020
 696  plan-4  HH11  0.020
 696  plan-4  HH12  0.020
 696  plan-4  HH21  0.020
 696  plan-4  HH22  0.020

