# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:44:52 2021
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c2[nH]nnn2)c3cccnc13
#
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
 JX8  JX8  5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol  ligand  23  16  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JX8
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
 JX8  N1  N  N     0  -0.145  -10.6533  74.6896  122.2094
 JX8  N3  N  NR15  0  -0.474   -9.6538  74.3044  120.4300
 JX8  C4  C  CR6   0  -0.001  -10.6381  76.0559  118.9424
 JX8  C5  C  CR5   0   0.397  -10.4942  75.3167  120.1907
 JX8  C6  C  CR16  0  -0.224  -10.8545  74.0093  117.5124
 JX8  C7  C  CR16  0  -0.311  -10.9773  73.4832  116.2584
 JX8  C8  C  CR16  0  -0.081  -11.0199  74.3579  115.1568
 JX8  N   N  N     0  -0.329  -11.1277  75.5573  121.3177
 JX8  C   C  CR16  0  -0.398  -10.7575  78.2111  117.8408
 JX8  C1  C  CR6   0   0.327  -10.8487  77.6175  116.6048
 JX8  C2  C  CR66  0   0.131  -10.8585  76.1937  116.5033
 JX8  C3  C  CR66  0   0.124  -10.7677  75.4105  117.6812
 JX8  C9  C  CR16  0  -0.267  -10.6528  77.4288  118.9971
 JX8  N2  N  N     0  -0.073   -9.7710  73.9306  121.6915
 JX8  N4  N  N     0  -0.409  -10.9725  75.6571  115.2717
 JX8  H1  H  HNR5  0   0.453   -8.9658  73.8729  119.8282
 JX8  H2  H  HCR6  0   0.275  -10.8455  73.3448  118.3655
 JX8  H3  H  HCR6  0   0.281  -11.0477  72.4155  116.1057
 JX8  H4  H  HCR6  0   0.271  -11.1065  73.9568  114.1528
 JX8  H   H  HCR6  0   0.287  -10.7550  79.2906  117.9307
 JX8  H5  H  HOH1  0   0.483  -10.9292  79.2472  115.6367
 JX8  H6  H  HCR6  0   0.278  -10.5605  77.9291  119.9520
 JX8  O   O  OH1   0  -0.594  -10.9402  78.2983  115.4624

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
 JX8  C8  N4  aromatic  1.305  0.020  1.305
 JX8  C8  C7  aromatic  1.407  0.020  1.407
 JX8  N4  C2  aromatic  1.348  0.020  1.348
 JX8  O   C1  single    1.333  0.020  1.333
 JX8  C7  C6  aromatic  1.365  0.020  1.365
 JX8  C2  C1  aromatic  1.427  0.020  1.427
 JX8  C2  C3  aromatic  1.417  0.020  1.417
 JX8  C1  C   aromatic  1.374  0.020  1.374
 JX8  C6  C3  aromatic  1.414  0.020  1.414
 JX8  C3  C4  aromatic  1.423  0.020  1.423
 JX8  C   C9  aromatic  1.400  0.020  1.400
 JX8  C4  C9  aromatic  1.374  0.020  1.374
 JX8  C4  C5  single    1.458  0.020  1.458
 JX8  C5  N3  aromatic  1.337  0.020  1.337
 JX8  C5  N   aromatic  1.315  0.020  1.315
 JX8  N3  N2  aromatic  1.321  0.020  1.321
 JX8  N   N1  aromatic  1.332  0.020  1.332
 JX8  N2  N1  aromatic  1.274  0.020  1.274
 JX8  N3  H1  single    0.860  0.020  1.020
 JX8  C6  H2  single    0.930  0.020  1.080
 JX8  C7  H3  single    0.930  0.020  1.080
 JX8  C8  H4  single    0.930  0.020  1.080
 JX8  C   H   single    0.930  0.020  1.080
 JX8  O   H5  single    0.850  0.020  0.980
 JX8  C9  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
 JX8  N2  N1  N   111.27  3.000
 JX8  H1  N3  N2  120.54  3.000
 JX8  H1  N3  C5  130.12  3.000
 JX8  N2  N3  C5  109.23  3.000
 JX8  C9  C4  C3  119.18  3.000
 JX8  C9  C4  C5  118.27  3.000
 JX8  C3  C4  C5  122.55  3.000
 JX8  N   C5  C4  126.40  3.000
 JX8  N   C5  N3  106.73  3.000
 JX8  C4  C5  N3  126.81  3.000
 JX8  H2  C6  C3  120.95  3.000
 JX8  H2  C6  C7  119.24  3.000
 JX8  C3  C6  C7  119.80  3.000
 JX8  H3  C7  C8  120.10  3.000
 JX8  H3  C7  C6  121.08  3.000
 JX8  C8  C7  C6  118.82  3.000
 JX8  H4  C8  N4  116.90  3.000
 JX8  H4  C8  C7  119.81  3.000
 JX8  N4  C8  C7  123.28  3.000
 JX8  C5  N   N1  106.44  3.000
 JX8  H   C   C9  119.22  3.000
 JX8  H   C   C1  120.34  3.000
 JX8  C9  C   C1  120.43  3.000
 JX8  C2  C1  O   116.62  3.000
 JX8  C2  C1  C   119.68  3.000
 JX8  O   C1  C   123.70  3.000
 JX8  N4  C2  C3  123.00  3.000
 JX8  C3  C2  C1  119.45  3.000
 JX8  N4  C2  C1  117.54  3.000
 JX8  C2  C3  C6  116.39  3.000
 JX8  C6  C3  C4  124.12  3.000
 JX8  C2  C3  C4  119.46  3.000
 JX8  H6  C9  C   118.49  3.000
 JX8  H6  C9  C4  119.75  3.000
 JX8  C   C9  C4  121.75  3.000
 JX8  N3  N2  N1  106.33  3.000
 JX8  C2  N4  C8  118.66  3.000
 JX8  H5  O   C1  110.28  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
 JX8  CONST_01  C4  C5  N   N1  180.00  0.0  0
 JX8  CONST_02  N3  C5  N   N1    0.00  0.0  0
 JX8  CONST_03  C5  N3  N2  N1    0.00  0.0  0
 JX8  CONST_06  N   N1  N2  N3    0.00  0.0  0
 JX8  CONST_07  N4  C2  C3  C4  180.00  0.0  0
 JX8  CONST_08  C1  C2  C3  C4    0.00  0.0  0
 JX8  CONST_09  C7  C6  C3  C4  180.00  0.0  0
 JX8  CONST_10  C1  C   C9  C4    0.00  0.0  0
 JX8  CONST_11  N2  N3  C5  C4  180.00  0.0  0
 JX8  CONST_12  C2  C3  C4  C5  180.00  0.0  0
 JX8  CONST_13  C6  C3  C4  C5    0.00  0.0  0
 JX8  CONST_14  C   C9  C4  C5  180.00  0.0  0
 JX8  CONST_15  N2  N1  N   C5    0.00  0.0  0
 JX8  CONST_16  N4  C8  C7  C6    0.00  0.0  0
 JX8  CONST_17  N4  C2  C3  C6    0.00  0.0  0
 JX8  CONST_18  C1  C2  C3  C6  180.00  0.0  0
 JX8  CONST_19  C9  C4  C3  C6  180.00  0.0  0
 JX8  CONST_20  C2  N4  C8  C7    0.00  0.0  0
 JX8  CONST_21  C2  C3  C6  C7    0.00  0.0  0
 JX8  CONST_22  C1  C2  N4  C8  180.00  0.0  0
 JX8  CONST_23  C3  C2  N4  C8    0.00  0.0  0
 JX8  CONST_24  C3  C6  C7  C8    0.00  0.0  0
 JX8  CONST_27  N2  N3  C5  N     0.00  0.0  0
 JX8  CONST_28  N4  C2  C1  C   180.00  0.0  0
 JX8  CONST_29  C3  C2  C1  C     0.00  0.0  0
 JX8  CONST_30  C3  C4  C9  C     0.00  0.0  0
 JX8  CONST_31  C9  C   C1  C2    0.00  0.0  0
 JX8  CONST_32  C9  C4  C3  C2    0.00  0.0  0
 JX8  CONST_33  N4  C2  C1  O     0.00  0.0  0
 JX8  CONST_34  C3  C2  C1  O   180.00  0.0  0
 JX8  CONST_35  C9  C   C1  O   180.00  0.0  0
 JX8  CONST_36  H1  N3  N2  N1  180.00  0.0  0
 JX8  CONST_37  H2  C6  C3  C4    0.00  0.0  0
 JX8  CONST_38  H   C   C9  C4  180.00  0.0  0
 JX8  CONST_39  H6  C9  C4  C5    0.00  0.0  0
 JX8  CONST_40  H4  C8  C7  C6  180.00  0.0  0
 JX8  CONST_41  H3  C7  C6  C3  180.00  0.0  0

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
 JX8  plan-1  N1  0.020
 JX8  plan-1  N3  0.020
 JX8  plan-1  C4  0.020
 JX8  plan-1  C5  0.020
 JX8  plan-1  N   0.020
 JX8  plan-1  N2  0.020
 JX8  plan-1  H1  0.020
 JX8  plan-2  C4  0.020
 JX8  plan-2  C5  0.020
 JX8  plan-2  C6  0.020
 JX8  plan-2  C7  0.020
 JX8  plan-2  C8  0.020
 JX8  plan-2  C   0.020
 JX8  plan-2  C1  0.020
 JX8  plan-2  C2  0.020
 JX8  plan-2  C3  0.020
 JX8  plan-2  C9  0.020
 JX8  plan-2  N4  0.020
 JX8  plan-2  H2  0.020
 JX8  plan-2  H3  0.020
 JX8  plan-2  H4  0.020
 JX8  plan-2  H   0.020
 JX8  plan-2  H6  0.020
 JX8  plan-2  O   0.020

