# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:05:16 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS
#
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
 90J  90J  N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide  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 PERFECT
;

data_comp_90J
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
 90J  C3   C  CR15  0   0.010   0.8255   2.8738   0.0555
 90J  C4   C  CR5   0  -0.143   0.6906   1.5052  -0.0653
 90J  C5   C  CR5   0   0.432  -0.7003   1.3326  -0.2513
 90J  C6   C  CR6   0   0.069   1.7490   0.4958  -0.0168
 90J  C7   C  CR16  0  -0.301   3.0003   0.7557  -0.5793
 90J  C8   C  CR16  0  -0.394   4.0232  -0.1784  -0.5247
 90J  C9   C  CR6   0   0.513   3.7796  -1.3906   0.0914
 90J  C10  C  CR16  0  -0.393   2.5556  -1.6894   0.6572
 90J  C11  C  CR16  0  -0.307   1.5470  -0.7394   0.6023
 90J  O12  O  O     0  -0.448  -2.9761   0.3219   1.1053
 90J  S13  S  S2    0  -0.219  -4.3363  -2.1361   0.8286
 90J  F9   F  F     0  -0.315   4.7613  -2.3055   0.1415
 90J  N2   N  NR15  0  -0.430  -0.4044   3.3919  -0.0464
 90J  N1   N  N     0  -0.263  -1.3460   2.4802  -0.2466
 90J  C13  C  CH2   0  -0.700  -2.9172  -1.6819  -0.2036
 90J  C12  C  C     0   0.543  -2.4368  -0.3115   0.2222
 90J  N5   N  NH1   0  -0.732  -1.3586   0.1223  -0.4754
 90J  H1   H  HCR5  0   0.297   1.6932   3.4900   0.2262
 90J  H2   H  HCR6  0   0.262   3.1803   1.6992  -1.0789
 90J  H3   H  HCR6  0   0.282   4.9892   0.0319  -0.9648
 90J  H4   H  HCR6  0   0.281   2.3916  -2.6425   1.1428
 90J  H5   H  HCR6  0   0.262   0.5978  -0.9653   1.0699
 90J  H6   H  HSH1  0   0.224  -4.5350  -3.3287   0.2560
 90J  H7   H  HNR5  0   0.428  -0.6581   4.3647   0.0190
 90J  H8   H  HCH2  0   0.307  -2.1116  -2.4099  -0.0921
 90J  H9   H  HCH2  0   0.312  -3.1965  -1.6624  -1.2585
 90J  H10  H  HNH1  0   0.421  -0.9479  -0.5001  -1.1559

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
 90J  S13  C13  single    1.813  0.020  1.813
 90J  N1   N2   aromatic  1.326  0.020  1.326
 90J  N1   C5   aromatic  1.317  0.020  1.317
 90J  N5   C5   single    1.396  0.020  1.396
 90J  N5   C12  single    1.355  0.020  1.355
 90J  C13  C12  single    1.513  0.020  1.513
 90J  N2   C3   aromatic  1.339  0.020  1.339
 90J  C5   C4   aromatic  1.414  0.020  1.414
 90J  C12  O12  double    1.213  0.020  1.213
 90J  C3   C4   aromatic  1.381  0.020  1.381
 90J  C4   C6   single    1.463  0.020  1.463
 90J  C11  C6   aromatic  1.396  0.020  1.396
 90J  C11  C10  aromatic  1.387  0.020  1.387
 90J  C6   C7   aromatic  1.396  0.020  1.396
 90J  C10  C9   aromatic  1.381  0.020  1.381
 90J  C7   C8   aromatic  1.386  0.020  1.386
 90J  C9   C8   aromatic  1.381  0.020  1.381
 90J  C9   F9   single    1.343  0.020  1.343
 90J  C3   H1   single    0.930  0.020  1.080
 90J  C7   H2   single    0.930  0.020  1.080
 90J  C8   H3   single    0.930  0.020  1.080
 90J  C10  H4   single    0.930  0.020  1.080
 90J  C11  H5   single    0.930  0.020  1.080
 90J  S13  H6   single    1.200  0.020  1.300
 90J  N2   H7   single    0.860  0.020  1.020
 90J  C13  H8   single    0.970  0.020  1.090
 90J  C13  H9   single    0.970  0.020  1.090
 90J  N5   H10  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
 90J  H1   C3   N2   122.04  3.000
 90J  H1   C3   C4   131.25  3.000
 90J  N2   C3   C4   106.69  3.000
 90J  C6   C4   C5   129.18  3.000
 90J  C6   C4   C3   127.61  3.000
 90J  C5   C4   C3   103.22  3.000
 90J  N5   C5   N1   121.67  3.000
 90J  N5   C5   C4   126.22  3.000
 90J  N1   C5   C4   112.06  3.000
 90J  C11  C6   C7   118.22  3.000
 90J  C7   C6   C4   120.43  3.000
 90J  C11  C6   C4   121.35  3.000
 90J  H2   C7   C8   118.86  3.000
 90J  H2   C7   C6   119.80  3.000
 90J  C8   C7   C6   121.33  3.000
 90J  H3   C8   C9   120.62  3.000
 90J  H3   C8   C7   120.77  3.000
 90J  C9   C8   C7   118.60  3.000
 90J  F9   C9   C10  119.03  3.000
 90J  F9   C9   C8   119.05  3.000
 90J  C10  C9   C8   121.92  3.000
 90J  H4   C10  C11  120.72  3.000
 90J  H4   C10  C9   120.58  3.000
 90J  C11  C10  C9   118.70  3.000
 90J  H5   C11  C10  118.55  3.000
 90J  H5   C11  C6   120.22  3.000
 90J  C10  C11  C6   121.22  3.000
 90J  H6   S13  C13   95.50  3.000
 90J  H7   N2   N1   119.67  3.000
 90J  H7   N2   C3   126.88  3.000
 90J  N1   N2   C3   113.45  3.000
 90J  N2   N1   C5   104.57  3.000
 90J  H9   C13  H8   107.43  3.000
 90J  H9   C13  C12  109.69  3.000
 90J  H8   C13  C12  109.93  3.000
 90J  H9   C13  S13  110.77  3.000
 90J  H8   C13  S13  110.64  3.000
 90J  C12  C13  S13  108.37  3.000
 90J  N5   C12  C13  113.42  3.000
 90J  C13  C12  O12  122.44  3.000
 90J  N5   C12  O12  124.14  3.000
 90J  H10  N5   C12  118.25  3.000
 90J  H10  N5   C5   116.80  3.000
 90J  C12  N5   C5   124.75  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
 90J  CONST_01  C5   N1   N2   C3     0.00   0.0  0
 90J  CONST_02  N1   C5   C4   C3     0.00   0.0  0
 90J  CONST_05  N2   N1   C5   C4     0.00   0.0  0
 90J  CONST_06  N1   N2   C3   C4     0.00   0.0  0
 90J  CONST_07  C10  C11  C6   C4   180.00   0.0  0
 90J  CONST_08  C8   C7   C6   C4   180.00   0.0  0
 90J  CONST_09  N2   C3   C4   C5     0.00   0.0  0
 90J  CONST_12  N1   C5   C4   C6   180.00   0.0  0
 90J  CONST_13  N2   C3   C4   C6   180.00   0.0  0
 90J  CONST_14  C9   C10  C11  C6     0.00   0.0  0
 90J  CONST_15  C9   C8   C7   C6     0.00   0.0  0
 90J  CONST_16  C10  C11  C6   C7     0.00   0.0  0
 90J  CONST_17  C10  C9   C8   C7     0.00   0.0  0
 90J  CONST_18  C11  C6   C7   C8     0.00   0.0  0
 90J  CONST_19  C11  C10  C9   C8     0.00   0.0  0
 90J  CONST_20  N5   C5   C4   C3   180.00   0.0  0
 90J  CONST_21  N5   C5   C4   C6     0.00   0.0  0
 90J  CONST_22  F9   C9   C8   C7   180.00   0.0  0
 90J  CONST_23  F9   C9   C10  C11  180.00   0.0  0
 90J  CONST_24  N5   C5   N1   N2   180.00   0.0  0
 90J  CONST_25  H7   N2   C3   C4   180.00   0.0  0
 90J  CONST_26  H5   C11  C6   C4     0.00   0.0  0
 90J  CONST_27  H2   C7   C6   C4     0.00   0.0  0
 90J  CONST_28  H1   C3   C4   C5   180.00   0.0  0
 90J  CONST_29  H4   C10  C11  C6   180.00   0.0  0
 90J  CONST_30  H3   C8   C7   C6   180.00   0.0  0
 90J  CONST_34  C13  C12  N5   C5   180.00   0.0  0
 90J  CONST_35  O12  C12  N5   C5     0.00   0.0  0
 90J  Var_01    S13  C13  C12  O12   -0.84  30.0  1

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
 90J  plan-1  C3   0.020
 90J  plan-1  C4   0.020
 90J  plan-1  C5   0.020
 90J  plan-1  C6   0.020
 90J  plan-1  N2   0.020
 90J  plan-1  N1   0.020
 90J  plan-1  N5   0.020
 90J  plan-1  H1   0.020
 90J  plan-1  H7   0.020
 90J  plan-2  C4   0.020
 90J  plan-2  C6   0.020
 90J  plan-2  C7   0.020
 90J  plan-2  C8   0.020
 90J  plan-2  C9   0.020
 90J  plan-2  C10  0.020
 90J  plan-2  C11  0.020
 90J  plan-2  F9   0.020
 90J  plan-2  H2   0.020
 90J  plan-2  H3   0.020
 90J  plan-2  H4   0.020
 90J  plan-2  H5   0.020
 90J  plan-3  C5   0.020
 90J  plan-3  O12  0.020
 90J  plan-3  C13  0.020
 90J  plan-3  C12  0.020
 90J  plan-3  N5   0.020
 90J  plan-3  H10  0.020

