# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:39:49 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1CNc2c[nH]nc2
#
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
 UQS  UQS  N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine  ligand  24  14  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UQS
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
 UQS  N1  N  N     0  -0.270  -38.0973  12.8537  -35.3032
 UQS  C4  C  CR16  0  -0.276  -41.3216  11.6527  -38.8217
 UQS  C5  C  CR6   0  -0.080  -41.9875  11.6058  -37.6010
 UQS  C6  C  CH2   0  -0.389  -41.7887  10.4646  -36.6340
 UQS  C7  C  CR5   0   0.066  -39.8255  11.4248  -35.5760
 UQS  C8  C  CR15  0  -0.127  -39.3437  12.5875  -34.9437
 UQS  N   N  NH1   0  -0.669  -41.0699  10.8140  -35.4180
 UQS  C   C  CR6   0   0.507  -42.7986  12.6877  -37.2908
 UQS  C1  C  CR16  0  -0.399  -42.9626  13.7759  -38.1233
 UQS  C2  C  CR16  0  -0.254  -42.2810  13.7944  -39.3339
 UQS  C3  C  CR16  0  -0.256  -41.4627  12.7310  -39.6860
 UQS  C9  C  CR15  0  -0.020  -38.7712  11.0112  -36.3657
 UQS  F   F  F     0  -0.316  -43.4639  12.6730  -36.1189
 UQS  N2  N  NR15  0  -0.424  -37.7799  11.9039  -36.1629
 UQS  H4  H  HCH2  0   0.267  -42.7471  10.0367  -36.3364
 UQS  H5  H  HCH2  0   0.254  -41.2497   9.6643  -37.1454
 UQS  H7  H  HCR5  0   0.257  -39.8619  13.2218  -34.2390
 UQS  H6  H  HNH1  0   0.366  -41.6520  11.3320  -34.7769
 UQS  H   H  HCR6  0   0.276  -43.6092  14.5929  -37.8309
 UQS  H1  H  HCR6  0   0.267  -42.3928  14.6422  -39.9965
 UQS  H2  H  HCR6  0   0.259  -40.9280  12.7439  -40.6263
 UQS  H9  H  HCR5  0   0.286  -38.6620  10.1794  -37.0418
 UQS  H8  H  HNR5  0   0.417  -36.8719  11.9033  -36.5978
 UQS  H3  H  HCR6  0   0.259  -40.6812  10.8242  -39.0994

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
 UQS  C   F   single    1.348  0.020  1.348
 UQS  C   C1  aromatic  1.380  0.020  1.380
 UQS  C1  C2  aromatic  1.389  0.020  1.389
 UQS  C2  C3  aromatic  1.387  0.020  1.387
 UQS  C3  C4  aromatic  1.389  0.020  1.389
 UQS  C4  C5  aromatic  1.391  0.020  1.391
 UQS  C5  C   aromatic  1.387  0.020  1.387
 UQS  C6  C5  single    1.509  0.020  1.509
 UQS  N   C6  single    1.455  0.020  1.455
 UQS  C7  N   single    1.395  0.020  1.395
 UQS  C7  C8  aromatic  1.408  0.020  1.408
 UQS  C8  N1  aromatic  1.324  0.020  1.324
 UQS  N1  N2  aromatic  1.320  0.020  1.320
 UQS  N2  C9  aromatic  1.349  0.020  1.349
 UQS  C9  C7  aromatic  1.381  0.020  1.381
 UQS  C4  H3  single    0.930  0.020  1.080
 UQS  C6  H4  single    0.970  0.020  1.090
 UQS  C6  H5  single    0.970  0.020  1.090
 UQS  C8  H7  single    0.930  0.020  1.080
 UQS  N   H6  single    0.890  0.020  1.040
 UQS  C1  H   single    0.930  0.020  1.080
 UQS  C2  H1  single    0.930  0.020  1.080
 UQS  C3  H2  single    0.930  0.020  1.080
 UQS  C9  H9  single    0.930  0.020  1.080
 UQS  N2  H8  single    0.860  0.020  1.020

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
 UQS  N2  N1  C8  104.98  3.000
 UQS  H3  C4  C3  119.61  3.000
 UQS  H3  C4  C5  118.82  3.000
 UQS  C3  C4  C5  121.56  3.000
 UQS  C   C5  C6  121.57  3.000
 UQS  C6  C5  C4  121.65  3.000
 UQS  C   C5  C4  116.73  3.000
 UQS  H5  C6  H4  105.90  3.000
 UQS  H5  C6  N   108.88  3.000
 UQS  H4  C6  N   107.47  3.000
 UQS  H5  C6  C5  108.61  3.000
 UQS  H4  C6  C5  110.84  3.000
 UQS  N   C6  C5  114.77  3.000
 UQS  C9  C7  N   127.93  3.000
 UQS  C9  C7  C8  104.06  3.000
 UQS  N   C7  C8  128.00  3.000
 UQS  H7  C8  C7  127.83  3.000
 UQS  H7  C8  N1  120.70  3.000
 UQS  C7  C8  N1  111.47  3.000
 UQS  H6  N   C7  111.21  3.000
 UQS  H6  N   C6  111.67  3.000
 UQS  C7  N   C6  116.81  3.000
 UQS  F   C   C1  118.33  3.000
 UQS  C1  C   C5  123.34  3.000
 UQS  F   C   C5  118.33  3.000
 UQS  H   C1  C2  121.23  3.000
 UQS  H   C1  C   120.22  3.000
 UQS  C2  C1  C   118.55  3.000
 UQS  H1  C2  C3  120.41  3.000
 UQS  H1  C2  C1  119.57  3.000
 UQS  C3  C2  C1  120.02  3.000
 UQS  H2  C3  C2  120.21  3.000
 UQS  H2  C3  C4  119.99  3.000
 UQS  C2  C3  C4  119.80  3.000
 UQS  H9  C9  N2  122.04  3.000
 UQS  H9  C9  C7  131.88  3.000
 UQS  N2  C9  C7  106.07  3.000
 UQS  H8  N2  C9  126.68  3.000
 UQS  H8  N2  N1  119.91  3.000
 UQS  C9  N2  N1  113.41  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
 UQS  CONST_01  C9  C7  C8  N1    0.00   0.0  0
 UQS  CONST_02  C7  C9  N2  N1    0.00   0.0  0
 UQS  CONST_03  C1  C2  C3  C4    0.00   0.0  0
 UQS  CONST_04  C1  C   C5  C4    0.00   0.0  0
 UQS  CONST_05  C2  C3  C4  C5    0.00   0.0  0
 UQS  CONST_06  C2  C1  C   C5    0.00   0.0  0
 UQS  CONST_07  N2  N1  C8  C7    0.00   0.0  0
 UQS  CONST_08  N2  C9  C7  C8    0.00   0.0  0
 UQS  CONST_09  C9  N2  N1  C8    0.00   0.0  0
 UQS  CONST_10  C3  C2  C1  C     0.00   0.0  0
 UQS  CONST_11  C3  C4  C5  C     0.00   0.0  0
 UQS  CONST_12  N   C7  C8  N1  180.00   0.0  0
 UQS  CONST_13  F   C   C5  C4  180.00   0.0  0
 UQS  CONST_14  C3  C4  C5  C6  180.00   0.0  0
 UQS  CONST_15  C1  C   C5  C6  180.00   0.0  0
 UQS  CONST_16  N2  C9  C7  N   180.00   0.0  0
 UQS  CONST_17  F   C   C1  C2  180.00   0.0  0
 UQS  CONST_18  H9  C9  N2  N1  180.00   0.0  0
 UQS  CONST_19  H1  C2  C3  C4  180.00   0.0  0
 UQS  CONST_20  H2  C3  C4  C5  180.00   0.0  0
 UQS  CONST_21  H   C1  C   C5  180.00   0.0  0
 UQS  CONST_22  H8  N2  C9  C7  180.00   0.0  0
 UQS  CONST_23  H3  C4  C5  C   180.00   0.0  0
 UQS  CONST_24  H7  C8  C7  C9  180.00   0.0  0
 UQS  CONST_27  H6  N   C7  C8    0.00   0.0  0
 UQS  Var_01    N   C6  C5  C4  110.35  30.0  2
 UQS  Var_02    C7  N   C6  C5  -54.10  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
 UQS  plan-1  N1  0.020
 UQS  plan-1  C7  0.020
 UQS  plan-1  C8  0.020
 UQS  plan-1  N   0.020
 UQS  plan-1  C9  0.020
 UQS  plan-1  N2  0.020
 UQS  plan-1  H7  0.020
 UQS  plan-1  H9  0.020
 UQS  plan-1  H8  0.020
 UQS  plan-2  C4  0.020
 UQS  plan-2  C5  0.020
 UQS  plan-2  C6  0.020
 UQS  plan-2  C   0.020
 UQS  plan-2  C1  0.020
 UQS  plan-2  C2  0.020
 UQS  plan-2  C3  0.020
 UQS  plan-2  F   0.020
 UQS  plan-2  H   0.020
 UQS  plan-2  H1  0.020
 UQS  plan-2  H2  0.020
 UQS  plan-2  H3  0.020
 UQS  plan-3  C6  0.020
 UQS  plan-3  C7  0.020
 UQS  plan-3  N   0.020
 UQS  plan-3  H6  0.020

