# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:42:42 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c([nH]nc1c2ccc(F)cc2)NC(=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
 90M  90M  N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide  ligand  30  18  .  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_90M
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
 90M  N1   N  NR15  0  -0.491  -0.9096  -1.1538   0.1970
 90M  C2   C  CR5   0  -0.226   0.0476   0.8063  -0.0677
 90M  C5   C  CR5   0   0.628  -1.1666   0.1535   0.0198
 90M  C6   C  CR6   0   0.056   2.4534  -0.1635   0.0498
 90M  C8   C  CR16  0  -0.397   4.5865  -1.1897  -0.4727
 90M  C3   C  CR5   0   0.253   0.9892  -0.2404   0.0809
 90M  O12  O  O     0  -0.460  -3.6639  -1.1970   0.0679
 90M  C10  C  CR16  0  -0.396   4.5204   1.0186   0.5034
 90M  C11  C  CR16  0  -0.299   3.1346   0.9561   0.5265
 90M  C12  C  C     0   0.566  -3.6024   0.0125  -0.0499
 90M  C13  C  CH2   0  -0.703  -4.8288   0.8808  -0.1927
 90M  C4B  C  CH3   0  -0.762   0.2710   2.2613  -0.3117
 90M  N5   N  NH1   0  -0.732  -2.4351   0.7001  -0.0646
 90M  C7   C  CR16  0  -0.276   3.2022  -1.2334  -0.4459
 90M  C9   C  CR6   0   0.516   5.2232  -0.0580   0.0010
 90M  N2   N  N     0  -0.303   0.3934  -1.4112   0.2357
 90M  S13  S  S2    0  -0.214  -6.2939  -0.1870  -0.1500
 90M  H1   H  HNR5  0   0.424  -1.5854  -1.8931   0.3023
 90M  H2   H  HCR6  0   0.281   5.1585  -2.0204  -0.8648
 90M  H3   H  HCR6  0   0.281   5.0401   1.8895   0.8802
 90M  H4   H  HCR6  0   0.266   2.5895   1.7907   0.9447
 90M  H5   H  HCH2  0   0.316  -4.8609   1.6122   0.6169
 90M  H6   H  HCH2  0   0.317  -4.7817   1.4329  -1.1332
 90M  H7   H  HCH3  0   0.251   0.4807   2.8123   0.6070
 90M  H8   H  HCH3  0   0.255   1.1107   2.4228  -0.9881
 90M  H9   H  HCH3  0   0.245  -0.5982   2.7307  -0.7743
 90M  H10  H  HNH1  0   0.431  -2.4762   1.7050  -0.1496
 90M  H11  H  HCR6  0   0.261   2.6969  -2.1110  -0.8260
 90M  H12  H  HSH1  0   0.227  -7.1761   0.8028  -0.3265
 90M  F9   F  F     0  -0.315   6.5646  -0.0044  -0.0287

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
 90M  F9   C9   single    1.343  0.020  1.343
 90M  C8   C9   aromatic  1.382  0.020  1.382
 90M  C8   C7   aromatic  1.385  0.020  1.385
 90M  C9   C10  aromatic  1.380  0.020  1.380
 90M  C7   C6   aromatic  1.397  0.020  1.397
 90M  C10  C11  aromatic  1.387  0.020  1.387
 90M  C6   C11  aromatic  1.395  0.020  1.395
 90M  C6   C3   single    1.467  0.020  1.467
 90M  O12  C12  double    1.217  0.020  1.217
 90M  C4B  C2   single    1.492  0.020  1.492
 90M  C3   C2   aromatic  1.416  0.020  1.416
 90M  C3   N2   aromatic  1.323  0.020  1.323
 90M  C2   C5   aromatic  1.381  0.020  1.381
 90M  N2   N1   aromatic  1.329  0.020  1.329
 90M  C12  N5   single    1.355  0.020  1.355
 90M  C12  C13  single    1.509  0.020  1.509
 90M  C5   N1   aromatic  1.344  0.020  1.344
 90M  C5   N5   single    1.384  0.020  1.384
 90M  C13  S13  single    1.813  0.020  1.813
 90M  N1   H1   single    0.860  0.020  1.020
 90M  C8   H2   single    0.930  0.020  1.080
 90M  C10  H3   single    0.930  0.020  1.080
 90M  C11  H4   single    0.930  0.020  1.080
 90M  C13  H5   single    0.970  0.020  1.090
 90M  C13  H6   single    0.970  0.020  1.090
 90M  C4B  H7   single    0.970  0.020  1.090
 90M  C4B  H8   single    0.970  0.020  1.090
 90M  C4B  H9   single    0.970  0.020  1.090
 90M  N5   H10  single    0.860  0.020  1.020
 90M  C7   H11  single    0.930  0.020  1.080
 90M  S13  H12  single    1.200  0.020  1.300

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
 90M  H1   N1   N2   120.84  3.000
 90M  H1   N1   C5   126.83  3.000
 90M  N2   N1   C5   112.32  3.000
 90M  C4B  C2   C3   129.68  3.000
 90M  C3   C2   C5   103.21  3.000
 90M  C4B  C2   C5   127.07  3.000
 90M  N5   C5   C2   127.96  3.000
 90M  N5   C5   N1   124.58  3.000
 90M  C2   C5   N1   107.45  3.000
 90M  C7   C6   C11  118.32  3.000
 90M  C11  C6   C3   121.50  3.000
 90M  C7   C6   C3   120.18  3.000
 90M  H2   C8   C9   120.61  3.000
 90M  H2   C8   C7   120.73  3.000
 90M  C9   C8   C7   118.65  3.000
 90M  N2   C3   C6   119.90  3.000
 90M  N2   C3   C2   111.54  3.000
 90M  C6   C3   C2   128.54  3.000
 90M  H3   C10  C9   120.67  3.000
 90M  H3   C10  C11  120.68  3.000
 90M  C9   C10  C11  118.65  3.000
 90M  H4   C11  C10  118.38  3.000
 90M  H4   C11  C6   120.38  3.000
 90M  C10  C11  C6   121.22  3.000
 90M  N5   C12  C13  114.02  3.000
 90M  C13  C12  O12  122.68  3.000
 90M  N5   C12  O12  123.30  3.000
 90M  H6   C13  H5   107.54  3.000
 90M  H6   C13  S13  110.67  3.000
 90M  H5   C13  S13  110.69  3.000
 90M  H6   C13  C12  109.72  3.000
 90M  H5   C13  C12  109.83  3.000
 90M  S13  C13  C12  108.39  3.000
 90M  H9   C4B  H8   106.67  3.000
 90M  H9   C4B  H7   107.02  3.000
 90M  H8   C4B  H7   107.42  3.000
 90M  H9   C4B  C2   111.69  3.000
 90M  H8   C4B  C2   111.18  3.000
 90M  H7   C4B  C2   112.54  3.000
 90M  H10  N5   C12  118.10  3.000
 90M  H10  N5   C5   115.84  3.000
 90M  C12  N5   C5   126.06  3.000
 90M  H11  C7   C8   119.06  3.000
 90M  H11  C7   C6   119.71  3.000
 90M  C8   C7   C6   121.23  3.000
 90M  F9   C9   C10  119.05  3.000
 90M  C10  C9   C8   121.93  3.000
 90M  F9   C9   C8   119.03  3.000
 90M  C3   N2   N1   105.47  3.000
 90M  H12  S13  C13   95.40  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
 90M  CONST_01  C6   C3   N2   N1   180.00   0.0  0
 90M  CONST_02  C2   C3   N2   N1     0.00   0.0  0
 90M  CONST_03  C3   C2   C5   N1     0.00   0.0  0
 90M  CONST_06  N2   N1   C5   C2     0.00   0.0  0
 90M  CONST_07  C6   C3   C2   C5   180.00   0.0  0
 90M  CONST_08  N2   C3   C2   C5     0.00   0.0  0
 90M  CONST_09  C3   N2   N1   C5     0.00   0.0  0
 90M  CONST_10  C9   C8   C7   C6     0.00   0.0  0
 90M  CONST_11  C9   C10  C11  C6     0.00   0.0  0
 90M  CONST_12  C11  C10  C9   C8     0.00   0.0  0
 90M  CONST_13  C11  C6   C7   C8     0.00   0.0  0
 90M  CONST_14  C3   C6   C7   C8   180.00   0.0  0
 90M  CONST_15  C10  C11  C6   C3   180.00   0.0  0
 90M  CONST_16  C7   C8   C9   C10    0.00   0.0  0
 90M  CONST_17  C7   C6   C11  C10    0.00   0.0  0
 90M  CONST_20  C4B  C2   C5   N1   180.00   0.0  0
 90M  CONST_21  C4B  C2   C3   C6     0.00   0.0  0
 90M  CONST_22  N5   C5   C2   C3   180.00   0.0  0
 90M  CONST_23  F9   C9   C10  C11  180.00   0.0  0
 90M  CONST_24  C7   C8   C9   F9   180.00   0.0  0
 90M  CONST_25  N2   C3   C2   C4B  180.00   0.0  0
 90M  CONST_26  N2   N1   C5   N5   180.00   0.0  0
 90M  CONST_27  H1   N1   C5   C2   180.00   0.0  0
 90M  CONST_28  H2   C8   C7   C6   180.00   0.0  0
 90M  CONST_29  H3   C10  C11  C6   180.00   0.0  0
 90M  CONST_30  H11  C7   C6   C3     0.00   0.0  0
 90M  CONST_31  H4   C11  C6   C3     0.00   0.0  0
 90M  CONST_32  C12  N5   C5   N1     0.00   0.0  0
 90M  CONST_33  C12  N5   C5   C2   180.00   0.0  0
 90M  CONST_34  H10  N5   C5   N1   180.00   0.0  0
 90M  CONST_35  O12  C12  N5   C5     0.00   0.0  0
 90M  CONST_36  C13  C12  N5   C5   180.00   0.0  0
 90M  Var_01    H7   C4B  C2   C5    99.61  30.0  2
 90M  Var_02    S13  C13  C12  O12    0.11  30.0  3

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
 90M  plan-1  N1   0.020
 90M  plan-1  C2   0.020
 90M  plan-1  C5   0.020
 90M  plan-1  C6   0.020
 90M  plan-1  C3   0.020
 90M  plan-1  C4B  0.020
 90M  plan-1  N5   0.020
 90M  plan-1  N2   0.020
 90M  plan-1  H1   0.020
 90M  plan-2  C6   0.020
 90M  plan-2  C8   0.020
 90M  plan-2  C3   0.020
 90M  plan-2  C10  0.020
 90M  plan-2  C11  0.020
 90M  plan-2  C7   0.020
 90M  plan-2  C9   0.020
 90M  plan-2  H2   0.020
 90M  plan-2  H3   0.020
 90M  plan-2  H4   0.020
 90M  plan-2  H11  0.020
 90M  plan-2  F9   0.020
 90M  plan-3  C5   0.020
 90M  plan-3  O12  0.020
 90M  plan-3  C12  0.020
 90M  plan-3  C13  0.020
 90M  plan-3  N5   0.020
 90M  plan-3  H10  0.020

