# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 04:52:15 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cn(nn1)c2ccc(Cl)cc2
#
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
 B1J  B1J  '[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol'  ligand  22  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B1J
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
 B1J  N1   N   NR5   0  -0.380   1.1308   0.3319  -0.1987
 B1J  N3   N   N     0  -0.097   1.6660   1.4641  -0.6316
 B1J  C4   C   CR16  0  -0.206  -2.4249   1.1391   0.3397
 B1J  C5   C   CR16  0  -0.285  -1.0506   1.2807   0.2479
 B1J  C6   C   CR6   0   0.380  -0.2690   0.1879  -0.1029
 B1J  C7   C   CR15  0  -0.093   2.0913  -0.5698   0.1042
 B1J  C8   C   CR5   0   0.116   3.2574   0.0895  -0.1705
 B1J  C1   C   CR16  0  -0.302  -0.8523  -1.0454  -0.3568
 B1J  C2   C   CR16  0  -0.204  -2.2257  -1.1927  -0.2502
 B1J  C3   C   CR6   0  -0.042  -3.0021  -0.0976   0.0940
 B1J  N2   N   N     0  -0.309   2.9432   1.3263  -0.6160
 B1J  C9   C   CH2   0  -0.201   4.6620  -0.3818  -0.0245
 B1J  O1   O   OH1   0  -0.665   4.6230  -1.6996   0.4581
 B1J  CL1  CL  CL    0  -0.115  -4.7181  -0.2754   0.2185
 B1J  H2   H   HCR6  0   0.290  -0.5955   2.2384   0.4581
 B1J  H3   H   HCR5  0   0.318   1.8744  -1.5479   0.4962
 B1J  H4   H   HCR6  0   0.295  -0.2502  -1.8948  -0.6507
 B1J  H5   H   HCR6  0   0.292  -2.6808  -2.1531  -0.4484
 B1J  H6   H   HCH2  0   0.226   5.1697  -0.3110  -0.9949
 B1J  H7   H   HCH2  0   0.227   5.1982   0.2917   0.6559
 B1J  H8   H   HOH1  0   0.465   5.5270  -2.0084   0.5642
 B1J  H1   H   HCR6  0   0.291  -3.0358   1.9881   0.6132

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
 B1J  C2   C1  aromatic  1.385  0.020  1.385
 B1J  C2   C3  aromatic  1.386  0.020  1.386
 B1J  CL1  C3  single    1.730  0.020  1.730
 B1J  C1   C6  aromatic  1.388  0.020  1.388
 B1J  C3   C4  aromatic  1.387  0.020  1.387
 B1J  N3   N1  aromatic  1.325  0.020  1.325
 B1J  N3   N2  aromatic  1.285  0.020  1.285
 B1J  C6   N1  single    1.411  0.020  1.411
 B1J  C6   C5  aromatic  1.389  0.020  1.389
 B1J  C4   C5  aromatic  1.385  0.020  1.385
 B1J  N1   C7  aromatic  1.352  0.020  1.352
 B1J  N2   C8  aromatic  1.352  0.020  1.352
 B1J  C7   C8  aromatic  1.367  0.020  1.367
 B1J  C8   C9  single    1.489  0.020  1.489
 B1J  O1   C9  single    1.404  0.020  1.404
 B1J  C4   H1  single    0.930  0.020  1.080
 B1J  C5   H2  single    0.930  0.020  1.080
 B1J  C7   H3  single    0.930  0.020  1.080
 B1J  C1   H4  single    0.930  0.020  1.080
 B1J  C2   H5  single    0.930  0.020  1.080
 B1J  C9   H6  single    0.970  0.020  1.090
 B1J  C9   H7  single    0.970  0.020  1.090
 B1J  O1   H8  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
 B1J  C7   N1  C6  128.45  3.000
 B1J  C7   N1  N3  110.87  3.000
 B1J  C6   N1  N3  120.68  3.000
 B1J  N2   N3  N1  107.81  3.000
 B1J  H1   C4  C3  120.66  3.000
 B1J  H1   C4  C5  119.82  3.000
 B1J  C3   C4  C5  119.51  3.000
 B1J  H2   C5  C6  120.63  3.000
 B1J  H2   C5  C4  119.71  3.000
 B1J  C6   C5  C4  119.66  3.000
 B1J  C1   C6  C5  120.61  3.000
 B1J  C5   C6  N1  119.70  3.000
 B1J  C1   C6  N1  119.70  3.000
 B1J  H3   C7  C8  133.12  3.000
 B1J  H3   C7  N1  123.01  3.000
 B1J  C8   C7  N1  103.84  3.000
 B1J  C9   C8  N2  122.78  3.000
 B1J  C9   C8  C7  129.21  3.000
 B1J  N2   C8  C7  108.01  3.000
 B1J  H4   C1  C2  119.28  3.000
 B1J  H4   C1  C6  120.90  3.000
 B1J  C2   C1  C6  119.81  3.000
 B1J  H5   C2  C3  120.77  3.000
 B1J  H5   C2  C1  119.85  3.000
 B1J  C3   C2  C1  119.37  3.000
 B1J  CL1  C3  C2  119.50  3.000
 B1J  CL1  C3  C4  119.46  3.000
 B1J  C2   C3  C4  121.03  3.000
 B1J  C8   N2  N3  109.47  3.000
 B1J  H7   C9  H6  106.42  3.000
 B1J  H7   C9  O1  112.12  3.000
 B1J  H6   C9  O1  112.17  3.000
 B1J  H7   C9  C8  109.12  3.000
 B1J  H6   C9  C8  109.23  3.000
 B1J  O1   C9  C8  107.74  3.000
 B1J  H8   O1  C9  108.27  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
 B1J  CONST_01  C8   N2  N3  N1    0.00   0.0  0
 B1J  CONST_02  C2   C1  C6  N1  180.00   0.0  0
 B1J  CONST_03  C4   C5  C6  N1  180.00   0.0  0
 B1J  CONST_04  N2   C8  C7  N1    0.00   0.0  0
 B1J  CONST_07  C8   C7  N1  N3    0.00   0.0  0
 B1J  CONST_08  C7   C8  N2  N3    0.00   0.0  0
 B1J  CONST_09  C1   C2  C3  C4    0.00   0.0  0
 B1J  CONST_10  C1   C6  C5  C4    0.00   0.0  0
 B1J  CONST_11  C2   C1  C6  C5    0.00   0.0  0
 B1J  CONST_13  C2   C3  C4  C5    0.00   0.0  0
 B1J  CONST_14  C3   C2  C1  C6    0.00   0.0  0
 B1J  CONST_15  N2   N3  N1  C6  180.00   0.0  0
 B1J  CONST_16  C8   C7  N1  C6  180.00   0.0  0
 B1J  CONST_17  C3   C4  C5  C6    0.00   0.0  0
 B1J  CONST_18  N2   N3  N1  C7    0.00   0.0  0
 B1J  CONST_20  C9   C8  C7  N1  180.00   0.0  0
 B1J  CONST_21  C9   C8  N2  N3  180.00   0.0  0
 B1J  CONST_22  CL1  C3  C4  C5  180.00   0.0  0
 B1J  CONST_23  CL1  C3  C2  C1  180.00   0.0  0
 B1J  CONST_24  H4   C1  C6  N1    0.00   0.0  0
 B1J  CONST_25  H2   C5  C6  N1    0.00   0.0  0
 B1J  CONST_26  H3   C7  N1  N3  180.00   0.0  0
 B1J  CONST_27  H5   C2  C3  C4  180.00   0.0  0
 B1J  CONST_28  H1   C4  C5  C6  180.00   0.0  0
 B1J  Var_01    O1   C9  C8  C7    0.60  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
 B1J  plan-1  N1   0.020
 B1J  plan-1  N3   0.020
 B1J  plan-1  C6   0.020
 B1J  plan-1  C7   0.020
 B1J  plan-1  C8   0.020
 B1J  plan-1  N2   0.020
 B1J  plan-1  C9   0.020
 B1J  plan-1  H3   0.020
 B1J  plan-2  N1   0.020
 B1J  plan-2  C4   0.020
 B1J  plan-2  C5   0.020
 B1J  plan-2  C6   0.020
 B1J  plan-2  C1   0.020
 B1J  plan-2  C2   0.020
 B1J  plan-2  C3   0.020
 B1J  plan-2  CL1  0.020
 B1J  plan-2  H2   0.020
 B1J  plan-2  H4   0.020
 B1J  plan-2  H5   0.020
 B1J  plan-2  H1   0.020

