# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:30:24 2021
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-(2-chlorophenyl)-4~{H}-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1c2[nH]cnn2
#
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
 N2Z  N2Z  3-(2-chlorophenyl)-4~{H}-1,2,4-triazole  ligand  18  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N2Z
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
 N2Z  N1   N   NR15  0  -0.603   0.7155  20.6093  -12.9100
 N2Z  N3   N   N     0  -0.319  -0.1282  20.9906  -14.8698
 N2Z  C4   C   CR6   0  -0.107  -0.1203  17.6130  -13.4385
 N2Z  C5   C   CR16  0  -0.190  -0.1666  16.2789  -13.8130
 N2Z  C6   C   CR16  0  -0.263   0.0866  15.9257  -15.1287
 N2Z  C7   C   CR16  0  -0.229   0.3801  16.9063  -16.0660
 N2Z  C8   C   CR16  0  -0.295   0.4290  18.2340  -15.6802
 N2Z  C1   C   CR5   0   0.398   0.2386  20.0441  -14.0437
 N2Z  C2   C   CR15  0   0.070   0.6172  21.9386  -13.1015
 N2Z  N2   N   N     0  -0.318   0.1093  22.1817  -14.2760
 N2Z  C3   C   CR6   0   0.139   0.1849  18.6164  -14.3589
 N2Z  H1   H   HNR5  0   0.432   1.0954  20.1477  -12.0981
 N2Z  H2   H   HCR6  0   0.287  -0.4056  15.5217  -13.0790
 N2Z  H3   H   HCR6  0   0.276   0.0517  14.8833  -15.4155
 N2Z  H4   H   HCR6  0   0.271   0.5789  16.6387  -17.0945
 N2Z  H5   H   HCR6  0   0.270   0.6692  18.9989  -16.4063
 N2Z  H6   H   HCR5  0   0.303   0.9212  22.6701  -12.3706
 N2Z  CL1  CL  CL    0  -0.123  -0.4966  17.9989  -11.7903

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
 N2Z  C7  C8   aromatic  1.383  0.020  1.383
 N2Z  C7  C6   aromatic  1.388  0.020  1.388
 N2Z  C8  C3   aromatic  1.397  0.020  1.397
 N2Z  C6  C5   aromatic  1.386  0.020  1.386
 N2Z  N3  N2   aromatic  1.352  0.020  1.352
 N2Z  N3  C1   aromatic  1.309  0.020  1.309
 N2Z  C3  C1   single    1.463  0.020  1.463
 N2Z  C3  C4   aromatic  1.395  0.020  1.395
 N2Z  N2  C2   aromatic  1.302  0.020  1.302
 N2Z  C1  N1   aromatic  1.354  0.020  1.354
 N2Z  C5  C4   aromatic  1.386  0.020  1.386
 N2Z  C4  CL1  single    1.734  0.020  1.734
 N2Z  C2  N1   aromatic  1.347  0.020  1.347
 N2Z  N1  H1   single    0.860  0.020  1.020
 N2Z  C5  H2   single    0.930  0.020  1.080
 N2Z  C6  H3   single    0.930  0.020  1.080
 N2Z  C7  H4   single    0.930  0.020  1.080
 N2Z  C8  H5   single    0.930  0.020  1.080
 N2Z  C2  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
 N2Z  H1   N1  C2  126.44  3.000
 N2Z  H1   N1  C1  128.02  3.000
 N2Z  C2   N1  C1  105.51  3.000
 N2Z  N2   N3  C1  108.10  3.000
 N2Z  CL1  C4  C3  120.95  3.000
 N2Z  CL1  C4  C5  117.62  3.000
 N2Z  C3   C4  C5  121.41  3.000
 N2Z  H2   C5  C6  120.42  3.000
 N2Z  H2   C5  C4  119.86  3.000
 N2Z  C6   C5  C4  119.72  3.000
 N2Z  H3   C6  C7  120.58  3.000
 N2Z  H3   C6  C5  119.44  3.000
 N2Z  C7   C6  C5  119.98  3.000
 N2Z  H4   C7  C8  119.76  3.000
 N2Z  H4   C7  C6  120.42  3.000
 N2Z  C8   C7  C6  119.82  3.000
 N2Z  H5   C8  C3  118.69  3.000
 N2Z  H5   C8  C7  119.96  3.000
 N2Z  C3   C8  C7  121.35  3.000
 N2Z  C3   C1  N3  124.02  3.000
 N2Z  C3   C1  N1  126.93  3.000
 N2Z  N3   C1  N1  108.99  3.000
 N2Z  H6   C2  N2  126.51  3.000
 N2Z  H6   C2  N1  123.56  3.000
 N2Z  N2   C2  N1  109.93  3.000
 N2Z  C2   N2  N3  107.47  3.000
 N2Z  C1   C3  C8  117.67  3.000
 N2Z  C1   C3  C4  124.59  3.000
 N2Z  C8   C3  C4  117.73  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
 N2Z  CONST_01  N2   N3  C1  N1    0.00  0.0  0
 N2Z  CONST_04  N3   N2  C2  N1    0.00  0.0  0
 N2Z  CONST_07  C2   N1  C1  N3    0.00  0.0  0
 N2Z  CONST_08  C7   C8  C3  C4    0.00  0.0  0
 N2Z  CONST_09  C7   C6  C5  C4    0.00  0.0  0
 N2Z  CONST_10  C8   C7  C6  C5    0.00  0.0  0
 N2Z  CONST_11  C8   C3  C4  C5    0.00  0.0  0
 N2Z  CONST_12  C1   C3  C4  C5  180.00  0.0  0
 N2Z  CONST_13  C3   C8  C7  C6    0.00  0.0  0
 N2Z  CONST_14  C3   C4  C5  C6    0.00  0.0  0
 N2Z  CONST_15  C1   C3  C8  C7  180.00  0.0  0
 N2Z  CONST_16  C2   N2  N3  C1    0.00  0.0  0
 N2Z  CONST_17  N2   C2  N1  C1    0.00  0.0  0
 N2Z  CONST_18  C3   C1  N1  C2  180.00  0.0  0
 N2Z  CONST_19  C3   C1  N3  N2  180.00  0.0  0
 N2Z  CONST_20  CL1  C4  C5  C6  180.00  0.0  0
 N2Z  CONST_21  CL1  C4  C3  C8  180.00  0.0  0
 N2Z  CONST_22  CL1  C4  C3  C1    0.00  0.0  0
 N2Z  CONST_23  H6   C2  N2  N3  180.00  0.0  0
 N2Z  CONST_24  H1   N1  C1  N3  180.00  0.0  0
 N2Z  CONST_25  H5   C8  C3  C4  180.00  0.0  0
 N2Z  CONST_26  H3   C6  C5  C4  180.00  0.0  0
 N2Z  CONST_27  H4   C7  C6  C5  180.00  0.0  0
 N2Z  CONST_28  H2   C5  C6  C7  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
 N2Z  plan-1  N1   0.020
 N2Z  plan-1  N3   0.020
 N2Z  plan-1  C1   0.020
 N2Z  plan-1  C2   0.020
 N2Z  plan-1  N2   0.020
 N2Z  plan-1  C3   0.020
 N2Z  plan-1  H1   0.020
 N2Z  plan-1  H6   0.020
 N2Z  plan-2  C4   0.020
 N2Z  plan-2  C5   0.020
 N2Z  plan-2  C6   0.020
 N2Z  plan-2  C7   0.020
 N2Z  plan-2  C8   0.020
 N2Z  plan-2  C1   0.020
 N2Z  plan-2  C3   0.020
 N2Z  plan-2  H2   0.020
 N2Z  plan-2  H3   0.020
 N2Z  plan-2  H4   0.020
 N2Z  plan-2  H5   0.020
 N2Z  plan-2  CL1  0.020

