# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:04:30 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(c(c1N)c2ccccc2)C(F)(F)F
#
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
 8T7  8T7  1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine  ligand  27  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8T7
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
 8T7  N1   N  NR5   0  -0.314  -2.2795  -1.3068  -0.1034
 8T7  N3   N  NH2   0  -0.857  -0.6408  -3.0241  -0.2580
 8T7  C4   C  CR6   0   0.061   1.2557  -0.5121  -0.0605
 8T7  C5   C  CR16  0  -0.312   1.9684   0.2429  -0.9933
 8T7  C6   C  CR16  0  -0.238   3.3554   0.2628  -0.9778
 8T7  C7   C  CR16  0  -0.266   4.0566  -0.4816  -0.0378
 8T7  C8   C  CR16  0  -0.239   3.3594  -1.2417   0.8916
 8T7  C10  C  CR5   0  -0.031  -1.1685   0.4713  -0.0252
 8T7  C1   C  CH3   0  -0.539  -3.4411  -2.1624  -0.1387
 8T7  C2   C  CR5   0   0.565  -0.9930  -1.7074  -0.1170
 8T7  C3   C  CR5   0  -0.189  -0.2108  -0.5601  -0.0721
 8T7  C9   C  CR16  0  -0.327   1.9718  -1.2517   0.8837
 8T7  C11  C  CT    0   1.065  -0.9261   1.9350   0.0390
 8T7  F1   F  F     0  -0.307  -2.0057   2.6017   0.4509
 8T7  F2   F  F     0  -0.311   0.0762   2.2315   0.8756
 8T7  F3   F  F     0  -0.319  -0.5878   2.4466  -1.1574
 8T7  N2   N  N     0  -0.312  -2.4022   0.0195  -0.0322
 8T7  H1   H  HNH2  0   0.395   0.3462  -3.1914  -0.1338
 8T7  H2   H  HNH2  0   0.396  -1.1799  -3.6839   0.2840
 8T7  H3   H  HCR6  0   0.246   1.4361   0.8030  -1.7508
 8T7  H4   H  HCR6  0   0.258   3.8909   0.8533  -1.7101
 8T7  H5   H  HCR6  0   0.258   5.1388  -0.4695  -0.0305
 8T7  H6   H  HCR6  0   0.258   3.8959  -1.8203   1.6325
 8T7  H7   H  HCH3  0   0.264  -3.4008  -2.8213  -1.0047
 8T7  H8   H  HCH3  0   0.261  -3.5121  -2.7660   0.7660
 8T7  H9   H  HCH3  0   0.279  -4.3238  -1.5355  -0.2121
 8T7  H10  H  HCR6  0   0.257   1.4382  -1.8253   1.6325

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
 8T7  C8   C7   aromatic  1.388  0.020  1.388
 8T7  C8   C9   aromatic  1.388  0.020  1.388
 8T7  C7   C6   aromatic  1.389  0.020  1.389
 8T7  C9   C4   aromatic  1.397  0.020  1.397
 8T7  C6   C5   aromatic  1.387  0.020  1.387
 8T7  N3   C2   single    1.370  0.020  1.370
 8T7  C4   C5   aromatic  1.396  0.020  1.396
 8T7  C4   C3   single    1.467  0.020  1.467
 8T7  F3   C11  single    1.344  0.020  1.344
 8T7  C2   C3   aromatic  1.389  0.020  1.389
 8T7  C2   N1   aromatic  1.348  0.020  1.348
 8T7  C3   C10  aromatic  1.408  0.020  1.408
 8T7  N1   C1   single    1.443  0.020  1.443
 8T7  N1   N2   aromatic  1.334  0.020  1.334
 8T7  C10  N2   aromatic  1.314  0.020  1.314
 8T7  C10  C11  single    1.485  0.020  1.485
 8T7  C11  F1   single    1.334  0.020  1.334
 8T7  C11  F2   single    1.339  0.020  1.339
 8T7  N3   H1   single    0.890  0.020  1.040
 8T7  N3   H2   single    0.890  0.020  1.040
 8T7  C5   H3   single    0.930  0.020  1.080
 8T7  C6   H4   single    0.930  0.020  1.080
 8T7  C7   H5   single    0.930  0.020  1.080
 8T7  C8   H6   single    0.930  0.020  1.080
 8T7  C1   H7   single    0.970  0.020  1.090
 8T7  C1   H8   single    0.970  0.020  1.090
 8T7  C1   H9   single    0.970  0.020  1.090
 8T7  C9   H10  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
 8T7  N2   N1   C2   112.58  3.000
 8T7  N2   N1   C1   121.12  3.000
 8T7  C2   N1   C1   126.30  3.000
 8T7  H2   N3   H1   110.36  3.000
 8T7  H2   N3   C2   115.81  3.000
 8T7  H1   N3   C2   113.46  3.000
 8T7  C9   C4   C3   120.02  3.000
 8T7  C3   C4   C5   121.52  3.000
 8T7  C9   C4   C5   118.45  3.000
 8T7  H3   C5   C6   119.49  3.000
 8T7  H3   C5   C4   119.78  3.000
 8T7  C6   C5   C4   120.72  3.000
 8T7  H4   C6   C7   120.03  3.000
 8T7  H4   C6   C5   119.66  3.000
 8T7  C7   C6   C5   120.30  3.000
 8T7  H5   C7   C8   120.24  3.000
 8T7  H5   C7   C6   120.22  3.000
 8T7  C8   C7   C6   119.54  3.000
 8T7  H6   C8   C9   119.71  3.000
 8T7  H6   C8   C7   120.14  3.000
 8T7  C9   C8   C7   120.15  3.000
 8T7  N2   C10  C11  119.50  3.000
 8T7  C11  C10  C3   127.76  3.000
 8T7  N2   C10  C3   112.74  3.000
 8T7  H9   C1   H8   108.85  3.000
 8T7  H9   C1   H7   109.02  3.000
 8T7  H8   C1   H7   109.11  3.000
 8T7  H9   C1   N1   108.30  3.000
 8T7  H8   C1   N1   111.13  3.000
 8T7  H7   C1   N1   110.39  3.000
 8T7  C3   C2   N3   130.70  3.000
 8T7  C3   C2   N1   106.96  3.000
 8T7  N3   C2   N1   122.15  3.000
 8T7  C2   C3   C10  102.89  3.000
 8T7  C10  C3   C4   130.95  3.000
 8T7  C2   C3   C4   126.15  3.000
 8T7  H10  C9   C8   119.49  3.000
 8T7  H10  C9   C4   119.66  3.000
 8T7  C8   C9   C4   120.84  3.000
 8T7  F3   C11  F2   106.46  3.000
 8T7  F2   C11  F1   107.59  3.000
 8T7  F3   C11  F1   106.75  3.000
 8T7  F2   C11  C10  111.56  3.000
 8T7  F1   C11  C10  111.95  3.000
 8T7  F3   C11  C10  112.19  3.000
 8T7  C10  N2   N1   104.82  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
 8T7  CONST_01  C4   C3   C2   N1   180.00   0.0  0
 8T7  CONST_02  C10  C3   C2   N1     0.00   0.0  0
 8T7  CONST_03  C3   C10  N2   N1     0.00   0.0  0
 8T7  CONST_04  C7   C8   C9   C4     0.00   0.0  0
 8T7  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 8T7  CONST_06  N2   C10  C3   C4   180.00   0.0  0
 8T7  CONST_07  C8   C7   C6   C5     0.00   0.0  0
 8T7  CONST_08  C8   C9   C4   C5     0.00   0.0  0
 8T7  CONST_11  C9   C8   C7   C6     0.00   0.0  0
 8T7  CONST_12  C9   C4   C5   C6     0.00   0.0  0
 8T7  CONST_13  C3   C4   C5   C6   180.00   0.0  0
 8T7  CONST_14  C3   C4   C9   C8   180.00   0.0  0
 8T7  CONST_16  C2   N1   N2   C10    0.00   0.0  0
 8T7  CONST_18  N2   C10  C3   C2     0.00   0.0  0
 8T7  CONST_19  N2   N1   C2   C3     0.00   0.0  0
 8T7  CONST_20  C11  C10  N2   N1   180.00   0.0  0
 8T7  CONST_21  C4   C3   C2   N3     0.00   0.0  0
 8T7  CONST_22  C10  C3   C2   N3   180.00   0.0  0
 8T7  CONST_23  N2   N1   C2   N3   180.00   0.0  0
 8T7  CONST_24  C11  C10  C3   C4     0.00   0.0  0
 8T7  CONST_25  C1   N1   N2   C10  180.00   0.0  0
 8T7  CONST_26  C3   C2   N1   C1   180.00   0.0  0
 8T7  CONST_27  C11  C10  C3   C2   180.00   0.0  0
 8T7  CONST_28  H6   C8   C9   C4   180.00   0.0  0
 8T7  CONST_29  H4   C6   C5   C4   180.00   0.0  0
 8T7  CONST_30  H5   C7   C6   C5   180.00   0.0  0
 8T7  CONST_31  H10  C9   C4   C5   180.00   0.0  0
 8T7  CONST_32  H3   C5   C6   C7   180.00   0.0  0
 8T7  CONST_33  H1   N3   C2   N1   180.00   0.0  0
 8T7  Var_01    F3   C11  C10  C3    77.91  30.0  2
 8T7  Var_02    H7   C1   N1   C2   -55.35  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
 8T7  plan-1  N1   0.020
 8T7  plan-1  N3   0.020
 8T7  plan-1  C4   0.020
 8T7  plan-1  C10  0.020
 8T7  plan-1  C1   0.020
 8T7  plan-1  C2   0.020
 8T7  plan-1  C3   0.020
 8T7  plan-1  C11  0.020
 8T7  plan-1  N2   0.020
 8T7  plan-2  C4   0.020
 8T7  plan-2  C5   0.020
 8T7  plan-2  C6   0.020
 8T7  plan-2  C7   0.020
 8T7  plan-2  C8   0.020
 8T7  plan-2  C3   0.020
 8T7  plan-2  C9   0.020
 8T7  plan-2  H3   0.020
 8T7  plan-2  H4   0.020
 8T7  plan-2  H5   0.020
 8T7  plan-2  H6   0.020
 8T7  plan-2  H10  0.020
 8T7  plan-3  N3   0.020
 8T7  plan-3  C2   0.020
 8T7  plan-3  H1   0.020
 8T7  plan-3  H2   0.020

