# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:46:12 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)cc1c2cn[nH]n2
#
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
 JTB  JTB  4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol  ligand  19  13  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JTB
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
 JTB  N1   N   NR15  0  -0.196   3.6496   0.3820  -0.0632
 JTB  N3   N   N     0  -0.367   2.6433  -0.4477  -0.0840
 JTB  C4   C   CR16  0  -0.210  -2.3975  -1.2262  -0.0085
 JTB  C5   C   CR16  0  -0.347  -1.3224  -2.0913  -0.0658
 JTB  C6   C   CR6   0   0.357  -0.0120  -1.6127  -0.0729
 JTB  C7   C   CR16  0  -0.291  -0.8797   0.6382   0.0370
 JTB  C8   C   CR6   0  -0.045  -2.1666   0.1420   0.0427
 JTB  C1   C   CR15  0  -0.187   2.0155   1.6542   0.0364
 JTB  C2   C   CR5   0   0.319   1.5640   0.3253  -0.0218
 JTB  C3   C   CR6   0  -0.094   0.2146  -0.2257  -0.0201
 JTB  N2   N   N     0  -0.222   3.3361   1.6445   0.0074
 JTB  CL1  CL  CL    0  -0.134  -3.5088   1.2388   0.1153
 JTB  H1   H   HNR5  0   0.449   4.6068   0.0636  -0.1019
 JTB  H2   H   HCR6  0   0.284  -3.4064  -1.6157  -0.0044
 JTB  H3   H   HCR6  0   0.278  -1.4913  -3.1597  -0.1058
 JTB  H4   H   HCR6  0   0.275  -0.7187   1.7074   0.0770
 JTB  H5   H   HCR5  0   0.284   1.4627   2.5773   0.0973
 JTB  H6   H   HOH1  0   0.482   1.8438  -2.0805  -0.1334
 JTB  O1   O   OH1   0  -0.633   0.9713  -2.5189  -0.1291

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
 JTB  N1   N3  aromatic  1.304  0.020  1.304
 JTB  N1   N2  aromatic  1.303  0.020  1.303
 JTB  N3   C2  aromatic  1.329  0.020  1.329
 JTB  N2   C1  aromatic  1.321  0.020  1.321
 JTB  C2   C1  aromatic  1.405  0.020  1.405
 JTB  C2   C3  single    1.458  0.020  1.458
 JTB  C7   C3  aromatic  1.395  0.020  1.395
 JTB  C7   C8  aromatic  1.379  0.020  1.379
 JTB  C3   C6  aromatic  1.406  0.020  1.406
 JTB  CL1  C8  single    1.735  0.020  1.735
 JTB  C8   C4  aromatic  1.388  0.020  1.388
 JTB  C6   O1  single    1.338  0.020  1.338
 JTB  C6   C5  aromatic  1.395  0.020  1.395
 JTB  C4   C5  aromatic  1.381  0.020  1.381
 JTB  N1   H1  single    0.860  0.020  1.020
 JTB  C4   H2  single    0.930  0.020  1.080
 JTB  C5   H3  single    0.930  0.020  1.080
 JTB  C7   H4  single    0.930  0.020  1.080
 JTB  C1   H5  single    0.930  0.020  1.080
 JTB  O1   H6  single    0.850  0.020  0.980

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
 JTB  H1   N1  N2  122.40  3.000
 JTB  H1   N1  N3  122.02  3.000
 JTB  N2   N1  N3  115.57  3.000
 JTB  C2   N3  N1  104.82  3.000
 JTB  H2   C4  C8  120.65  3.000
 JTB  H2   C4  C5  120.05  3.000
 JTB  C8   C4  C5  119.29  3.000
 JTB  H3   C5  C6  119.01  3.000
 JTB  H3   C5  C4  119.89  3.000
 JTB  C6   C5  C4  121.10  3.000
 JTB  O1   C6  C3  123.43  3.000
 JTB  O1   C6  C5  117.26  3.000
 JTB  C3   C6  C5  119.31  3.000
 JTB  H4   C7  C3  119.78  3.000
 JTB  H4   C7  C8  119.62  3.000
 JTB  C3   C7  C8  120.60  3.000
 JTB  CL1  C8  C7  119.64  3.000
 JTB  CL1  C8  C4  119.73  3.000
 JTB  C7   C8  C4  120.63  3.000
 JTB  H5   C1  N2  121.36  3.000
 JTB  H5   C1  C2  130.37  3.000
 JTB  N2   C1  C2  108.27  3.000
 JTB  C3   C2  C1  130.93  3.000
 JTB  C3   C2  N3  122.14  3.000
 JTB  C1   C2  N3  106.92  3.000
 JTB  C2   C3  C7  119.47  3.000
 JTB  C7   C3  C6  119.06  3.000
 JTB  C2   C3  C6  121.46  3.000
 JTB  C1   N2  N1  104.41  3.000
 JTB  H6   O1  C6  110.65  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
 JTB  CONST_01  C1   C2  N3  N1    0.00  0.0  0
 JTB  CONST_02  C3   C2  N3  N1  180.00  0.0  0
 JTB  CONST_03  C2   C1  N2  N1    0.00  0.0  0
 JTB  CONST_04  C1   N2  N1  N3    0.00  0.0  0
 JTB  CONST_05  N2   C1  C2  N3    0.00  0.0  0
 JTB  CONST_06  C7   C3  C2  N3  180.00  0.0  0
 JTB  CONST_07  C6   C3  C2  N3    0.00  0.0  0
 JTB  CONST_08  C3   C7  C8  C4    0.00  0.0  0
 JTB  CONST_09  C3   C6  C5  C4    0.00  0.0  0
 JTB  CONST_10  C2   C3  C6  C5  180.00  0.0  0
 JTB  CONST_11  C7   C3  C6  C5    0.00  0.0  0
 JTB  CONST_12  C7   C8  C4  C5    0.00  0.0  0
 JTB  CONST_13  C1   C2  C3  C6  180.00  0.0  0
 JTB  CONST_14  C8   C7  C3  C6    0.00  0.0  0
 JTB  CONST_15  C8   C4  C5  C6    0.00  0.0  0
 JTB  CONST_16  C1   C2  C3  C7    0.00  0.0  0
 JTB  CONST_17  C2   C3  C7  C8  180.00  0.0  0
 JTB  CONST_18  N2   N1  N3  C2    0.00  0.0  0
 JTB  CONST_19  N2   C1  C2  C3  180.00  0.0  0
 JTB  CONST_20  O1   C6  C5  C4  180.00  0.0  0
 JTB  CONST_21  CL1  C8  C4  C5  180.00  0.0  0
 JTB  CONST_22  O1   C6  C3  C7  180.00  0.0  0
 JTB  CONST_23  O1   C6  C3  C2    0.00  0.0  0
 JTB  CONST_24  CL1  C8  C7  C3  180.00  0.0  0
 JTB  CONST_25  H5   C1  N2  N1  180.00  0.0  0
 JTB  CONST_26  H4   C7  C8  C4  180.00  0.0  0
 JTB  CONST_27  H2   C4  C5  C6  180.00  0.0  0
 JTB  CONST_28  H3   C5  C4  C8  180.00  0.0  0
 JTB  CONST_29  H1   N1  N2  C1  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
 JTB  plan-1  N1   0.020
 JTB  plan-1  N3   0.020
 JTB  plan-1  C1   0.020
 JTB  plan-1  C2   0.020
 JTB  plan-1  C3   0.020
 JTB  plan-1  N2   0.020
 JTB  plan-1  H1   0.020
 JTB  plan-1  H5   0.020
 JTB  plan-2  C4   0.020
 JTB  plan-2  C5   0.020
 JTB  plan-2  C6   0.020
 JTB  plan-2  C7   0.020
 JTB  plan-2  C8   0.020
 JTB  plan-2  C2   0.020
 JTB  plan-2  C3   0.020
 JTB  plan-2  CL1  0.020
 JTB  plan-2  H2   0.020
 JTB  plan-2  H3   0.020
 JTB  plan-2  H4   0.020
 JTB  plan-2  O1   0.020

