# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 15:14:53 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2
#
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
 90G  90G  N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide  ligand  27  17  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_90G
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
 90G  O15  O   O     0  -0.442   3.2823  -1.2511   0.0596
 90G  C14  C   C     0   0.566   3.8197  -0.1657   0.0024
 90G  C16  C   CH2   0  -0.697   5.3200   0.0026  -0.0472
 90G  S17  S   S2    0  -0.215   6.0806  -1.6386   0.0729
 90G  N13  N   NH1   0  -0.739   3.1391   1.0101  -0.0271
 90G  C10  C   CR5   0   0.648   1.7639   1.1259  -0.0076
 90G  C9   C   CR15  0  -0.548   0.7383   0.2050  -0.0008
 90G  N11  N   NR15  0  -0.498   1.1875   2.3428   0.0048
 90G  N12  N   N     0  -0.299  -0.1415   2.2846   0.0158
 90G  C8   C   CR5   0   0.276  -0.4312   0.9960   0.0120
 90G  C3   C   CR6   0   0.078  -1.8217   0.5366   0.0179
 90G  C2   C   CR16  0  -0.297  -2.8784   1.4476   0.0664
 90G  C4   C   CR16  0  -0.342  -2.1237  -0.8239  -0.0280
 90G  C5   C   CR16  0  -0.188  -3.4362  -1.2693  -0.0267
 90G  C6   C   CR6   0  -0.058  -4.4644  -0.3422   0.0217
 90G  CL0  CL  CL    0  -0.129  -6.1093  -0.8879   0.0237
 90G  C1   C   CR16  0  -0.194  -4.1940   1.0175   0.0689
 90G  H1   H   HCH2  0   0.316   5.6020   0.4905  -0.9824
 90G  H2   H   HCH2  0   0.314   5.6511   0.6436   0.7718
 90G  H3   H   HSH1  0   0.226   7.3424  -1.1971   0.0268
 90G  H4   H   HNH1  0   0.430   3.6753   1.8649  -0.0709
 90G  H5   H   HCR5  0   0.280   0.8167  -0.8660  -0.0059
 90G  H6   H   HNR5  0   0.426   1.6476   3.2404   0.0048
 90G  H7   H   HCR6  0   0.262  -2.6753   2.5095   0.1028
 90G  H8   H   HCR6  0   0.263  -1.3308  -1.5590  -0.0667
 90G  H9   H   HCR6  0   0.281  -3.6491  -2.3291  -0.0644
 90G  H10  H   HCR6  0   0.281  -4.9999   1.7375   0.1069

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
 90G  S17  C16  single    1.813  0.020  1.813
 90G  C16  C14  single    1.511  0.020  1.511
 90G  N13  C14  single    1.359  0.020  1.359
 90G  N13  C10  single    1.380  0.020  1.380
 90G  N11  C10  aromatic  1.347  0.020  1.347
 90G  N11  N12  aromatic  1.330  0.020  1.330
 90G  C14  O15  double    1.212  0.020  1.212
 90G  C10  C9   aromatic  1.378  0.020  1.378
 90G  N12  C8   aromatic  1.321  0.020  1.321
 90G  C9   C8   aromatic  1.412  0.020  1.412
 90G  C8   C3   single    1.464  0.020  1.464
 90G  C4   C3   aromatic  1.394  0.020  1.394
 90G  C4   C5   aromatic  1.386  0.020  1.386
 90G  C3   C2   aromatic  1.396  0.020  1.396
 90G  C5   C6   aromatic  1.385  0.020  1.385
 90G  C2   C1   aromatic  1.384  0.020  1.384
 90G  C6   C1   aromatic  1.387  0.020  1.387
 90G  C6   CL0  single    1.733  0.020  1.733
 90G  C16  H1   single    0.970  0.020  1.090
 90G  C16  H2   single    0.970  0.020  1.090
 90G  S17  H3   single    1.200  0.020  1.300
 90G  N13  H4   single    0.860  0.020  1.020
 90G  C9   H5   single    0.930  0.020  1.080
 90G  N11  H6   single    0.860  0.020  1.020
 90G  C2   H7   single    0.930  0.020  1.080
 90G  C4   H8   single    0.930  0.020  1.080
 90G  C5   H9   single    0.930  0.020  1.080
 90G  C1   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
 90G  N13  C14  C16  113.60  3.000
 90G  N13  C14  O15  123.62  3.000
 90G  C16  C14  O15  122.78  3.000
 90G  H2   C16  H1   107.57  3.000
 90G  H2   C16  S17  110.78  3.000
 90G  H1   C16  S17  110.67  3.000
 90G  H2   C16  C14  110.00  3.000
 90G  H1   C16  C14  109.54  3.000
 90G  S17  C16  C14  108.28  3.000
 90G  H3   S17  C16   95.43  3.000
 90G  H4   N13  C10  117.29  3.000
 90G  H4   N13  C14  117.86  3.000
 90G  C10  N13  C14  124.84  3.000
 90G  N11  C10  C9   106.57  3.000
 90G  C9   C10  N13  133.26  3.000
 90G  N11  C10  N13  120.16  3.000
 90G  H5   C9   C8   128.26  3.000
 90G  H5   C9   C10  127.73  3.000
 90G  C8   C9   C10  104.01  3.000
 90G  H6   N11  N12  119.64  3.000
 90G  H6   N11  C10  127.52  3.000
 90G  N12  N11  C10  112.84  3.000
 90G  C8   N12  N11  105.18  3.000
 90G  C3   C8   N12  120.96  3.000
 90G  C3   C8   C9   127.65  3.000
 90G  N12  C8   C9   111.40  3.000
 90G  C4   C3   C2   118.29  3.000
 90G  C2   C3   C8   120.94  3.000
 90G  C4   C3   C8   120.77  3.000
 90G  H7   C2   C1   118.90  3.000
 90G  H7   C2   C3   119.98  3.000
 90G  C1   C2   C3   121.11  3.000
 90G  H8   C4   C5   118.40  3.000
 90G  H8   C4   C3   120.36  3.000
 90G  C5   C4   C3   121.24  3.000
 90G  H9   C5   C6   120.71  3.000
 90G  H9   C5   C4   120.09  3.000
 90G  C6   C5   C4   119.19  3.000
 90G  C1   C6   CL0  119.58  3.000
 90G  CL0  C6   C5   119.59  3.000
 90G  C1   C6   C5   120.83  3.000
 90G  H10  C1   C6   120.57  3.000
 90G  H10  C1   C2   120.10  3.000
 90G  C6   C1   C2   119.33  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
 90G  CONST_01  C8   N12  N11  C10    0.00   0.0  0
 90G  CONST_02  N12  C8   C9   C10    0.00   0.0  0
 90G  CONST_03  C3   C8   C9   C10  180.00   0.0  0
 90G  CONST_04  N12  N11  C10  C9     0.00   0.0  0
 90G  CONST_05  N11  N12  C8   C9     0.00   0.0  0
 90G  CONST_06  C4   C3   C8   C9     0.00   0.0  0
 90G  CONST_07  C2   C3   C8   C9   180.00   0.0  0
 90G  CONST_08  C8   C9   C10  N11    0.00   0.0  0
 90G  CONST_09  C3   C8   N12  N11  180.00   0.0  0
 90G  CONST_10  C4   C3   C8   N12  180.00   0.0  0
 90G  CONST_11  C2   C3   C8   N12    0.00   0.0  0
 90G  CONST_12  C5   C4   C3   C8   180.00   0.0  0
 90G  CONST_13  C1   C2   C3   C8   180.00   0.0  0
 90G  CONST_14  C6   C5   C4   C3     0.00   0.0  0
 90G  CONST_15  C6   C1   C2   C3     0.00   0.0  0
 90G  CONST_16  C5   C4   C3   C2     0.00   0.0  0
 90G  CONST_17  C5   C6   C1   C2     0.00   0.0  0
 90G  CONST_18  C1   C2   C3   C4     0.00   0.0  0
 90G  CONST_19  C1   C6   C5   C4     0.00   0.0  0
 90G  CONST_20  N12  N11  C10  N13  180.00   0.0  0
 90G  CONST_21  C8   C9   C10  N13  180.00   0.0  0
 90G  CONST_22  CL0  C6   C1   C2   180.00   0.0  0
 90G  CONST_23  CL0  C6   C5   C4   180.00   0.0  0
 90G  CONST_24  H6   N11  C10  C9   180.00   0.0  0
 90G  CONST_25  H5   C9   C10  N11  180.00   0.0  0
 90G  CONST_26  H8   C4   C3   C8     0.00   0.0  0
 90G  CONST_27  H7   C2   C3   C8     0.00   0.0  0
 90G  CONST_28  H9   C5   C4   C3   180.00   0.0  0
 90G  CONST_29  H10  C1   C2   C3   180.00   0.0  0
 90G  CONST_30  N11  C10  N13  C14  180.00   0.0  0
 90G  CONST_31  C9   C10  N13  C14    0.00   0.0  0
 90G  CONST_32  H4   N13  C10  C9   180.00   0.0  0
 90G  CONST_33  C10  N13  C14  O15    0.00   0.0  0
 90G  CONST_34  C10  N13  C14  C16  180.00   0.0  0
 90G  Var_01    S17  C16  C14  O15   -2.63  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
 90G  plan-1  N13  0.020
 90G  plan-1  C10  0.020
 90G  plan-1  C9   0.020
 90G  plan-1  N11  0.020
 90G  plan-1  N12  0.020
 90G  plan-1  C8   0.020
 90G  plan-1  C3   0.020
 90G  plan-1  H5   0.020
 90G  plan-1  H6   0.020
 90G  plan-2  C8   0.020
 90G  plan-2  C3   0.020
 90G  plan-2  C2   0.020
 90G  plan-2  C4   0.020
 90G  plan-2  C5   0.020
 90G  plan-2  C6   0.020
 90G  plan-2  CL0  0.020
 90G  plan-2  C1   0.020
 90G  plan-2  H7   0.020
 90G  plan-2  H8   0.020
 90G  plan-2  H9   0.020
 90G  plan-2  H10  0.020
 90G  plan-3  O15  0.020
 90G  plan-3  C14  0.020
 90G  plan-3  C16  0.020
 90G  plan-3  N13  0.020
 90G  plan-3  C10  0.020
 90G  plan-3  H4   0.020

