# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 22:25:12 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n(nnc1C(O)=O)c2ccccc2
#
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
 0JI  0JI  "5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid"  ligand  23  15  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0JI
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
 0JI  C15  C  CH3    0  -0.739  -46.3961  4.8071  4.5159
 0JI  C01  C  CR16   0  -0.246  -44.1544  2.1005  0.6168
 0JI  C02  C  CR16   0  -0.253  -43.3109  3.2015  0.6900
 0JI  C03  C  CR16   0  -0.272  -43.7489  4.3812  1.2723
 0JI  C04  C  CR6    0   0.320  -45.0438  4.4555  1.7697
 0JI  C05  C  CR16   0  -0.271  -45.8990  3.3647  1.6906
 0JI  C06  C  CR16   0  -0.253  -45.4455  2.1841  1.1199
 0JI  C08  C  CR5    0   0.328  -46.0978  5.8812  3.5360
 0JI  C09  C  CR5    0  -0.108  -46.2833  7.2488  3.5620
 0JI  C12  C  C      0   0.370  -46.9153  8.1086  4.6289
 0JI  N07  N  NR5    0  -0.418  -45.4917  5.6675  2.3450
 0JI  N10  N  N      0  -0.299  -45.7786  7.7574  2.4112
 0JI  N11  N  N      0  -0.113  -45.3086  6.8141  1.6856
 0JI  O13  O  OC    -1  -0.585  -47.4165  7.4972  5.5931
 0JI  O14  O  O      0  -0.592  -46.8786  9.3367  4.4425
 0JI  H1   H  HCH3   0   0.252  -45.6440  4.0191  4.4895
 0JI  H2   H  HCH3   0   0.273  -46.4327  5.2293  5.5146
 0JI  H3   H  HCH3   0   0.258  -47.3647  4.3450  4.3189
 0JI  H6   H  HCR6   0   0.274  -43.0906  5.2366  1.3431
 0JI  H7   H  HCR6   0   0.280  -46.9139  3.4371  2.0584
 0JI  H8   H  HCR6   0   0.266  -46.1097  1.3323  1.0596
 0JI  H4   H  HCR6   0   0.264  -43.8063  1.1799  0.1672
 0JI  H5   H  HCR6   0   0.266  -42.3034  3.1416  0.3004

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
 0JI  C01  C06  aromatic  1.388  0.020  1.388
 0JI  C01  C02  aromatic  1.389  0.020  1.389
 0JI  C06  C05  aromatic  1.387  0.020  1.387
 0JI  C02  C03  aromatic  1.387  0.020  1.387
 0JI  C05  C04  aromatic  1.388  0.020  1.388
 0JI  C03  C04  aromatic  1.389  0.020  1.389
 0JI  N11  N07  aromatic  1.335  0.020  1.335
 0JI  N11  N10  aromatic  1.280  0.020  1.280
 0JI  C04  N07  single    1.414  0.020  1.414
 0JI  N07  C08  aromatic  1.353  0.020  1.353
 0JI  N10  C09  aromatic  1.356  0.020  1.356
 0JI  C08  C09  aromatic  1.380  0.020  1.380
 0JI  C08  C15  single    1.484  0.020  1.484
 0JI  C09  C12  single    1.509  0.020  1.509
 0JI  O14  C12  deloc     1.243  0.020  1.243
 0JI  C12  O13  deloc     1.247  0.020  1.247
 0JI  C15  H1   single    0.970  0.020  1.090
 0JI  C15  H2   single    0.970  0.020  1.090
 0JI  C15  H3   single    0.970  0.020  1.090
 0JI  C01  H4   single    0.930  0.020  1.080
 0JI  C02  H5   single    0.930  0.020  1.080
 0JI  C03  H6   single    0.930  0.020  1.080
 0JI  C05  H7   single    0.930  0.020  1.080
 0JI  C06  H8   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
 0JI  H3   C15  H2   107.52  3.000
 0JI  H3   C15  H1   107.59  3.000
 0JI  H2   C15  H1   109.09  3.000
 0JI  H3   C15  C08  111.45  3.000
 0JI  H2   C15  C08  109.44  3.000
 0JI  H1   C15  C08  111.63  3.000
 0JI  H4   C01  C06  120.07  3.000
 0JI  H4   C01  C02  120.06  3.000
 0JI  C06  C01  C02  119.87  3.000
 0JI  H5   C02  C03  119.50  3.000
 0JI  H5   C02  C01  120.18  3.000
 0JI  C03  C02  C01  120.32  3.000
 0JI  H6   C03  C04  120.10  3.000
 0JI  H6   C03  C02  120.54  3.000
 0JI  C04  C03  C02  119.36  3.000
 0JI  N07  C04  C05  120.09  3.000
 0JI  N07  C04  C03  119.12  3.000
 0JI  C05  C04  C03  120.78  3.000
 0JI  H7   C05  C06  120.22  3.000
 0JI  H7   C05  C04  120.39  3.000
 0JI  C06  C05  C04  119.38  3.000
 0JI  H8   C06  C05  119.49  3.000
 0JI  H8   C06  C01  120.22  3.000
 0JI  C05  C06  C01  120.28  3.000
 0JI  N07  C08  C09  103.48  3.000
 0JI  C09  C08  C15  132.65  3.000
 0JI  N07  C08  C15  123.84  3.000
 0JI  N10  C09  C12  122.85  3.000
 0JI  C12  C09  C08  129.35  3.000
 0JI  N10  C09  C08  107.80  3.000
 0JI  O14  C12  O13  127.77  3.000
 0JI  O13  C12  C09  115.83  3.000
 0JI  O14  C12  C09  116.40  3.000
 0JI  N11  N07  C08  111.13  3.000
 0JI  C08  N07  C04  129.42  3.000
 0JI  N11  N07  C04  119.44  3.000
 0JI  N11  N10  C09  109.97  3.000
 0JI  N10  N11  N07  107.62  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
 0JI  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 0JI  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 0JI  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 0JI  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 0JI  CONST_05  N07  C04  C03  C02   180.00   0.0  0
 0JI  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 0JI  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 0JI  CONST_10  N10  N11  N07  C04   180.00   0.0  0
 0JI  CONST_11  C09  C08  N07  C04   180.00   0.0  0
 0JI  CONST_14  N07  C04  C05  C06   180.00   0.0  0
 0JI  CONST_15  N10  N11  N07  C08     0.00   0.0  0
 0JI  CONST_16  N11  N10  C09  C08     0.00   0.0  0
 0JI  CONST_17  N07  N11  N10  C09     0.00   0.0  0
 0JI  CONST_18  N11  N07  C08  C09     0.00   0.0  0
 0JI  CONST_19  N10  C09  C08  N07     0.00   0.0  0
 0JI  CONST_20  N11  N07  C08  C15   180.00   0.0  0
 0JI  CONST_21  C04  N07  C08  C15     0.00   0.0  0
 0JI  CONST_22  N10  C09  C08  C15   180.00   0.0  0
 0JI  CONST_23  N11  N10  C09  C12   180.00   0.0  0
 0JI  CONST_24  N07  C08  C09  C12   180.00   0.0  0
 0JI  CONST_25  H7   C05  C06  C01   180.00   0.0  0
 0JI  CONST_26  H6   C03  C02  C01   180.00   0.0  0
 0JI  CONST_27  H8   C06  C01  C02   180.00   0.0  0
 0JI  CONST_28  H4   C01  C02  C03   180.00   0.0  0
 0JI  CONST_29  H7   C05  C04  C03   180.00   0.0  0
 0JI  CONST_30  H8   C06  C05  C04   180.00   0.0  0
 0JI  CONST_31  H5   C02  C03  C04   180.00   0.0  0
 0JI  CONST_32  H4   C01  C06  C05   180.00   0.0  0
 0JI  CONST_33  H6   C03  C04  C05   180.00   0.0  0
 0JI  CONST_34  H5   C02  C01  C06   180.00   0.0  0
 0JI  CONST_35  H7   C05  C04  N07     0.00   0.0  0
 0JI  CONST_36  H6   C03  C04  N07     0.00   0.0  0
 0JI  Var_01    O14  C12  C09  C08   175.38  30.0  2
 0JI  Var_02    O13  C12  C09  C08    -4.81  30.0  2
 0JI  Var_03    O14  C12  C09  N10    -4.41  30.0  2
 0JI  Var_04    O13  C12  C09  N10   175.39  30.0  2
 0JI  Var_05    H1   C15  C08  C09  -144.99  30.0  2
 0JI  Var_06    H2   C15  C08  C09   -24.12  30.0  2
 0JI  Var_07    H3   C15  C08  C09    94.68  30.0  2
 0JI  Var_08    H1   C15  C08  N07    32.70  30.0  2
 0JI  Var_09    H2   C15  C08  N07   153.56  30.0  2
 0JI  Var_10    H3   C15  C08  N07   -87.64  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
 0JI  plan-1  C15  0.020
 0JI  plan-1  C04  0.020
 0JI  plan-1  C08  0.020
 0JI  plan-1  C09  0.020
 0JI  plan-1  C12  0.020
 0JI  plan-1  N07  0.020
 0JI  plan-1  N10  0.020
 0JI  plan-1  N11  0.020
 0JI  plan-2  C01  0.020
 0JI  plan-2  C02  0.020
 0JI  plan-2  C03  0.020
 0JI  plan-2  C04  0.020
 0JI  plan-2  C05  0.020
 0JI  plan-2  C06  0.020
 0JI  plan-2  N07  0.020
 0JI  plan-2  H6   0.020
 0JI  plan-2  H7   0.020
 0JI  plan-2  H8   0.020
 0JI  plan-2  H4   0.020
 0JI  plan-2  H5   0.020
 0JI  plan-3  C09  0.020
 0JI  plan-3  C12  0.020
 0JI  plan-3  O13  0.020
 0JI  plan-3  O14  0.020

