# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:53:05 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(4-methylphenyl)-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 P5Q  P5Q  1-(4-methylphenyl)-1,2,4-triazole  ligand  21  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_P5Q
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
 P5Q  C01  C  CH3   0  -0.720  -19.6293  -21.2098   4.3528
 P5Q  C02  C  CR6   0   0.094  -18.5849  -21.1289   3.2792
 P5Q  C03  C  CR16  0  -0.291  -17.6249  -22.1281   3.1329
 P5Q  C04  C  CR16  0  -0.273  -16.6702  -22.0741   2.1301
 P5Q  C05  C  CR6   0   0.352  -16.6734  -21.0068   1.2426
 P5Q  C07  C  CR15  0   0.102  -15.1478  -19.8468  -0.3350
 P5Q  C09  C  CR15  0   0.008  -14.3179  -21.5531  -1.1926
 P5Q  C11  C  CR16  0  -0.291  -17.6265  -20.0043   1.3581
 P5Q  C12  C  CR16  0  -0.290  -18.5630  -20.0673   2.3778
 P5Q  N06  N  NR5   0  -0.389  -15.6991  -20.9354   0.2238
 P5Q  N08  N  N     0  -0.454  -14.2694  -20.2039  -1.2400
 P5Q  N10  N  N     0  -0.256  -15.1673  -22.0366  -0.3212
 P5Q  H1   H  HCH3  0   0.253  -20.5179  -21.7321   3.9921
 P5Q  H2   H  HCH3  0   0.247  -19.2665  -21.7548   5.2236
 P5Q  H3   H  HCH3  0   0.247  -19.9452  -20.2198   4.6794
 P5Q  H4   H  HCR6  0   0.259  -17.6116  -22.9646   3.8209
 P5Q  H5   H  HCR6  0   0.276  -15.9254  -22.8531   2.0448
 P5Q  H7   H  HCR5  0   0.279  -13.7142  -22.1934  -1.8173
 P5Q  H8   H  HCR6  0   0.281  -17.6587  -19.1830   0.6544
 P5Q  H9   H  HCR6  0   0.259  -19.2993  -19.2776   2.4615
 P5Q  H6   H  HCR5  0   0.310  -15.3992  -18.8383  -0.0458

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
 P5Q  C09  N08  aromatic  1.351  0.020  1.351
 P5Q  C09  N10  aromatic  1.309  0.020  1.309
 P5Q  N08  C07  aromatic  1.311  0.020  1.311
 P5Q  N10  N06  aromatic  1.339  0.020  1.339
 P5Q  C07  N06  aromatic  1.342  0.020  1.342
 P5Q  N06  C05  single    1.411  0.020  1.411
 P5Q  C05  C11  aromatic  1.388  0.020  1.388
 P5Q  C05  C04  aromatic  1.388  0.020  1.388
 P5Q  C11  C12  aromatic  1.386  0.020  1.386
 P5Q  C04  C03  aromatic  1.386  0.020  1.386
 P5Q  C12  C02  aromatic  1.393  0.020  1.393
 P5Q  C03  C02  aromatic  1.393  0.020  1.393
 P5Q  C02  C01  single    1.500  0.020  1.500
 P5Q  C01  H1   single    0.970  0.020  1.090
 P5Q  C01  H2   single    0.970  0.020  1.090
 P5Q  C01  H3   single    0.970  0.020  1.090
 P5Q  C03  H4   single    0.930  0.020  1.080
 P5Q  C04  H5   single    0.930  0.020  1.080
 P5Q  C07  H6   single    0.930  0.020  1.080
 P5Q  C09  H7   single    0.930  0.020  1.080
 P5Q  C11  H8   single    0.930  0.020  1.080
 P5Q  C12  H9   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
 P5Q  H3   C01  H2   108.15  3.000
 P5Q  H3   C01  H1   107.32  3.000
 P5Q  H2   C01  H1   107.20  3.000
 P5Q  H3   C01  C02  111.57  3.000
 P5Q  H2   C01  C02  111.55  3.000
 P5Q  H1   C01  C02  110.85  3.000
 P5Q  C12  C02  C03  117.90  3.000
 P5Q  C03  C02  C01  121.08  3.000
 P5Q  C12  C02  C01  121.01  3.000
 P5Q  H4   C03  C04  118.77  3.000
 P5Q  H4   C03  C02  119.71  3.000
 P5Q  C04  C03  C02  121.51  3.000
 P5Q  H5   C04  C05  120.34  3.000
 P5Q  H5   C04  C03  120.24  3.000
 P5Q  C05  C04  C03  119.41  3.000
 P5Q  N06  C05  C11  119.84  3.000
 P5Q  C11  C05  C04  120.24  3.000
 P5Q  N06  C05  C04  119.92  3.000
 P5Q  H6   C07  N08  126.58  3.000
 P5Q  H6   C07  N06  123.42  3.000
 P5Q  N08  C07  N06  109.98  3.000
 P5Q  H7   C09  N10  121.93  3.000
 P5Q  H7   C09  N08  123.52  3.000
 P5Q  N10  C09  N08  114.55  3.000
 P5Q  H8   C11  C12  119.53  3.000
 P5Q  H8   C11  C05  120.96  3.000
 P5Q  C12  C11  C05  119.50  3.000
 P5Q  H9   C12  C11  118.89  3.000
 P5Q  H9   C12  C02  119.68  3.000
 P5Q  C11  C12  C02  121.43  3.000
 P5Q  N10  N06  C07  109.54  3.000
 P5Q  C07  N06  C05  128.69  3.000
 P5Q  N10  N06  C05  121.77  3.000
 P5Q  C09  N08  C07  102.93  3.000
 P5Q  N06  N10  C09  102.99  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
 P5Q  CONST_01  C05  C11  C12  C02    0.00   0.0  0
 P5Q  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 P5Q  CONST_03  N06  C05  C04  C03  180.00   0.0  0
 P5Q  CONST_04  C11  C05  C04  C03    0.00   0.0  0
 P5Q  CONST_05  C11  C12  C02  C03    0.00   0.0  0
 P5Q  CONST_08  C12  C11  C05  C04    0.00   0.0  0
 P5Q  CONST_09  C12  C02  C03  C04    0.00   0.0  0
 P5Q  CONST_10  C09  N10  N06  C05  180.00   0.0  0
 P5Q  CONST_11  N08  C07  N06  C05  180.00   0.0  0
 P5Q  CONST_12  N10  C09  N08  C07    0.00   0.0  0
 P5Q  CONST_13  C09  N10  N06  C07    0.00   0.0  0
 P5Q  CONST_15  N06  C07  N08  C09    0.00   0.0  0
 P5Q  CONST_17  N06  C05  C11  C12  180.00   0.0  0
 P5Q  CONST_18  N08  C09  N10  N06    0.00   0.0  0
 P5Q  CONST_19  N10  N06  C07  N08    0.00   0.0  0
 P5Q  CONST_20  C11  C12  C02  C01  180.00   0.0  0
 P5Q  CONST_21  C04  C03  C02  C01  180.00   0.0  0
 P5Q  CONST_22  H8   C11  C12  C02  180.00   0.0  0
 P5Q  CONST_23  H5   C04  C03  C02  180.00   0.0  0
 P5Q  CONST_24  H9   C12  C02  C03  180.00   0.0  0
 P5Q  CONST_25  H6   C07  N06  C05    0.00   0.0  0
 P5Q  CONST_26  H4   C03  C04  C05  180.00   0.0  0
 P5Q  CONST_27  H7   C09  N08  C07  180.00   0.0  0
 P5Q  Var_01    H1   C01  C02  C03  -89.95  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
 P5Q  plan-1  C05  0.020
 P5Q  plan-1  C07  0.020
 P5Q  plan-1  C09  0.020
 P5Q  plan-1  N06  0.020
 P5Q  plan-1  N08  0.020
 P5Q  plan-1  N10  0.020
 P5Q  plan-1  H7   0.020
 P5Q  plan-1  H6   0.020
 P5Q  plan-2  C01  0.020
 P5Q  plan-2  C02  0.020
 P5Q  plan-2  C03  0.020
 P5Q  plan-2  C04  0.020
 P5Q  plan-2  C05  0.020
 P5Q  plan-2  C11  0.020
 P5Q  plan-2  C12  0.020
 P5Q  plan-2  N06  0.020
 P5Q  plan-2  H4   0.020
 P5Q  plan-2  H5   0.020
 P5Q  plan-2  H8   0.020
 P5Q  plan-2  H9   0.020

