# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 07:01:42 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-(1H-1,2,4-triazol-1-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)n2cncn2
#
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
 ZRS  ZRS  "4-(1H-1,2,4-triazol-1-yl)benzoic acid"  ligand  20  14  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZRS
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
 ZRS  C02   C  C      0   0.398  4.5200   5.3071  17.0815
 ZRS  C04   C  CR6    0  -0.097  4.2505   3.9533  17.7361
 ZRS  C05   C  CR16   0  -0.284  4.8727   3.5981  18.9293
 ZRS  C06   C  CR16   0  -0.291  4.6284   2.3756  19.5349
 ZRS  C07   C  CR6    0   0.357  3.7330   1.4908  18.9478
 ZRS  C10   C  CR15   0   0.007  2.9422  -1.7429  19.7811
 ZRS  C12   C  CR15   0   0.102  3.4247  -0.0415  20.8790
 ZRS  C13   C  CR16   0  -0.276  3.1055   1.8175  17.7527
 ZRS  C14   C  CR16   0  -0.284  3.3713   3.0403  17.1585
 ZRS  N08   N  NR5    0  -0.389  3.4533   0.2547  19.5697
 ZRS  N09   N  N      0  -0.254  3.1399  -0.8355  18.8581
 ZRS  N11   N  N      0  -0.451  3.1064  -1.3018  21.0474
 ZRS  O01   O  O      0  -0.583  3.8902   5.5468  16.0346
 ZRS  O03   O  OC    -1  -0.583  5.3406   6.0458  17.6569
 ZRS  H051  H  HCR6   0   0.251  5.5721   4.2828  19.3895
 ZRS  H061  H  HCR6   0   0.274  5.1460   2.1140  20.4492
 ZRS  H131  H  HCR6   0   0.269  2.4092   1.1274  17.2957
 ZRS  H141  H  HCR6   0   0.250  2.8781   3.2943  16.2298
 ZRS  H101  H  HCR5   0   0.276  2.6732  -2.7587  19.5338
 ZRS  H121  H  HCR5   0   0.308  3.6214   0.6818  21.6554

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
 ZRS  O01  C02   deloc     1.245  0.020  1.245
 ZRS  C02  O03   deloc     1.245  0.020  1.245
 ZRS  C02  C04   single    1.528  0.020  1.528
 ZRS  C14  C04   aromatic  1.393  0.020  1.393
 ZRS  C14  C13   aromatic  1.385  0.020  1.385
 ZRS  C04  C05   aromatic  1.392  0.020  1.392
 ZRS  C13  C07   aromatic  1.389  0.020  1.389
 ZRS  C05  C06   aromatic  1.386  0.020  1.386
 ZRS  C07  C06   aromatic  1.389  0.020  1.389
 ZRS  C07  N08   single    1.412  0.020  1.412
 ZRS  N09  N08   aromatic  1.339  0.020  1.339
 ZRS  N09  C10   aromatic  1.309  0.020  1.309
 ZRS  N08  C12   aromatic  1.343  0.020  1.343
 ZRS  C10  N11   aromatic  1.351  0.020  1.351
 ZRS  C12  N11   aromatic  1.311  0.020  1.311
 ZRS  C05  H051  single    0.930  0.020  1.080
 ZRS  C06  H061  single    0.930  0.020  1.080
 ZRS  C10  H101  single    0.930  0.020  1.080
 ZRS  C12  H121  single    0.930  0.020  1.080
 ZRS  C13  H131  single    0.930  0.020  1.080
 ZRS  C14  H141  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
 ZRS  O03   C02  O01  127.43  3.000
 ZRS  O03   C02  C04  116.37  3.000
 ZRS  O01   C02  C04  116.21  3.000
 ZRS  C14   C04  C05  118.06  3.000
 ZRS  C05   C04  C02  120.97  3.000
 ZRS  C14   C04  C02  120.97  3.000
 ZRS  H051  C05  C06  119.11  3.000
 ZRS  H051  C05  C04  119.49  3.000
 ZRS  C06   C05  C04  121.39  3.000
 ZRS  H061  C06  C07  120.74  3.000
 ZRS  H061  C06  C05  119.86  3.000
 ZRS  C07   C06  C05  119.40  3.000
 ZRS  N08   C07  C13  119.71  3.000
 ZRS  N08   C07  C06  119.96  3.000
 ZRS  C13   C07  C06  120.34  3.000
 ZRS  H101  C10  N11  123.52  3.000
 ZRS  H101  C10  N09  121.89  3.000
 ZRS  N11   C10  N09  114.58  3.000
 ZRS  H121  C12  N11  126.61  3.000
 ZRS  H121  C12  N08  123.35  3.000
 ZRS  N11   C12  N08  110.03  3.000
 ZRS  H131  C13  C14  120.36  3.000
 ZRS  H131  C13  C07  120.29  3.000
 ZRS  C14   C13  C07  119.35  3.000
 ZRS  H141  C14  C13  119.21  3.000
 ZRS  H141  C14  C04  119.33  3.000
 ZRS  C13   C14  C04  121.45  3.000
 ZRS  N09   N08  C12  109.49  3.000
 ZRS  C12   N08  C07  128.83  3.000
 ZRS  N09   N08  C07  121.68  3.000
 ZRS  N08   N09  C10  103.00  3.000
 ZRS  C12   N11  C10  102.89  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
 ZRS  CONST_01  C07   C13  C14  C04     0.00   0.0  0
 ZRS  CONST_02  C07   C06  C05  C04     0.00   0.0  0
 ZRS  CONST_03  C13   C14  C04  C05     0.00   0.0  0
 ZRS  CONST_04  C13   C07  C06  C05     0.00   0.0  0
 ZRS  CONST_05  N08   C07  C06  C05   180.00   0.0  0
 ZRS  CONST_06  C14   C04  C05  C06     0.00   0.0  0
 ZRS  CONST_07  C14   C13  C07  C06     0.00   0.0  0
 ZRS  CONST_10  C10   N09  N08  C07   180.00   0.0  0
 ZRS  CONST_11  N11   C12  N08  C07   180.00   0.0  0
 ZRS  CONST_12  C12   N08  N09  C10     0.00   0.0  0
 ZRS  CONST_13  N08   C12  N11  C10     0.00   0.0  0
 ZRS  CONST_15  N09   C10  N11  C12     0.00   0.0  0
 ZRS  CONST_17  N08   C07  C13  C14   180.00   0.0  0
 ZRS  CONST_18  N11   C10  N09  N08     0.00   0.0  0
 ZRS  CONST_19  N11   C12  N08  N09     0.00   0.0  0
 ZRS  CONST_20  C13   C14  C04  C02   180.00   0.0  0
 ZRS  CONST_21  C06   C05  C04  C02   180.00   0.0  0
 ZRS  CONST_22  H131  C13  C14  C04   180.00   0.0  0
 ZRS  CONST_23  H061  C06  C05  C04   180.00   0.0  0
 ZRS  CONST_24  H141  C14  C04  C05   180.00   0.0  0
 ZRS  CONST_25  H131  C13  C07  C06   180.00   0.0  0
 ZRS  CONST_26  H141  C14  C13  C07   180.00   0.0  0
 ZRS  CONST_27  H051  C05  C06  C07   180.00   0.0  0
 ZRS  CONST_28  H121  C12  N08  C07     0.00   0.0  0
 ZRS  CONST_29  H121  C12  N11  C10   180.00   0.0  0
 ZRS  CONST_30  H101  C10  N11  C12   180.00   0.0  0
 ZRS  CONST_31  H061  C06  C07  C13   180.00   0.0  0
 ZRS  CONST_32  H051  C05  C04  C14   180.00   0.0  0
 ZRS  CONST_33  H131  C13  C07  N08     0.00   0.0  0
 ZRS  CONST_34  H061  C06  C07  N08     0.00   0.0  0
 ZRS  CONST_35  H101  C10  N09  N08   180.00   0.0  0
 ZRS  CONST_36  H121  C12  N08  N09   180.00   0.0  0
 ZRS  Var_01    O01   C02  C04  C05  -178.21  30.0  2
 ZRS  Var_02    O03   C02  C04  C05     1.59  30.0  2
 ZRS  Var_03    O01   C02  C04  C14     1.57  30.0  2
 ZRS  Var_04    O03   C02  C04  C14  -178.63  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
 ZRS  plan-1  C07   0.020
 ZRS  plan-1  C10   0.020
 ZRS  plan-1  C12   0.020
 ZRS  plan-1  N08   0.020
 ZRS  plan-1  N09   0.020
 ZRS  plan-1  N11   0.020
 ZRS  plan-1  H101  0.020
 ZRS  plan-1  H121  0.020
 ZRS  plan-2  C02   0.020
 ZRS  plan-2  C04   0.020
 ZRS  plan-2  C05   0.020
 ZRS  plan-2  C06   0.020
 ZRS  plan-2  C07   0.020
 ZRS  plan-2  C13   0.020
 ZRS  plan-2  C14   0.020
 ZRS  plan-2  N08   0.020
 ZRS  plan-2  H051  0.020
 ZRS  plan-2  H061  0.020
 ZRS  plan-2  H131  0.020
 ZRS  plan-2  H141  0.020
 ZRS  plan-3  C02   0.020
 ZRS  plan-3  C04   0.020
 ZRS  plan-3  O01   0.020
 ZRS  plan-3  O03   0.020

