# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:18:29 2021
#   Inital geometry file: a 85 line input string
#   Ligand name: 5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(nc(C#N)c1[S@@](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)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
 S6W  S6W  5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile  ligand  30  26  .  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_S6W
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
 S6W  C10  C   CT    0   0.858   7.1781  78.2237   0.5128
 S6W  N    N   NR5   0  -0.460   8.1241  74.4397  -1.7536
 S6W  C    C   CR16  0  -0.235   8.7504  73.9198  -5.3572
 S6W  O    O   O     0  -0.720   9.4702  77.1938   1.3735
 S6W  C1   C   CR6   0  -0.177   9.5631  72.7999  -5.3059
 S6W  C11  C   CT    0   1.066  10.1116  72.1975  -6.5692
 S6W  C2   C   CR16  0  -0.217   9.9152  72.2152  -4.0962
 S6W  C3   C   CR6   0  -0.048   9.4394  72.7676  -2.9223
 S6W  C4   C   CR6   0   0.428   8.6137  73.8878  -2.9501
 S6W  C5   C   CR6   0  -0.051   8.2772  74.4575  -4.1715
 S6W  C6   C   CR5   0   0.712   8.6589  75.4886  -1.0781
 S6W  C7   C   CR5   0  -0.508   7.8217  75.6688   0.0187
 S6W  C8   C   CR5   0   0.315   6.8433  74.6582  -0.1103
 S6W  C9   C   CSP   0   0.011   5.7535  74.4212   0.7711
 S6W  F    F   F     0  -0.277   5.9200  77.8889   0.2656
 S6W  F1   F   F     0  -0.274   7.7737  78.5635  -0.6191
 S6W  F2   F   F     0  -0.278   7.2056  79.2567   1.3400
 S6W  F3   F   F     0  -0.303  11.4343  72.3750  -6.6490
 S6W  F4   F   F     0  -0.301   9.8899  70.8809  -6.6146
 S6W  F5   F   F     0  -0.292   9.5697  72.7338  -7.6614
 S6W  N1   N   N     0  -0.232   7.0202  73.9281  -1.1788
 S6W  N2   N   NS    0  -0.166   4.8834  74.2558   1.5051
 S6W  S    S   S3    0   0.714   8.0267  76.7898   1.3327
 S6W  CL   CL  CL    0  -0.044   7.2594  75.8363  -4.2021
 S6W  H1   H   HCR6  0   0.284   8.4747  74.3797  -6.2950
 S6W  H3   H   HCR6  0   0.287  10.5531  71.3428  -4.0531
 S6W  H6   H   HNH2  0   0.403  10.1730  76.7823  -0.8321
 S6W  H7   H   HNH2  0   0.391  10.3668  75.7310  -2.1551
 S6W  N3   N   NH2   0  -0.839   9.7380  76.1572  -1.4927
 S6W  CL1  CL  CL    0  -0.048   9.8648  72.0801  -1.4108

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
 S6W  F5   C11  single    1.332  0.020  1.332
 S6W  F3   C11  single    1.337  0.020  1.337
 S6W  F4   C11  single    1.336  0.020  1.336
 S6W  C11  C1   single    1.503  0.020  1.503
 S6W  C    C1   aromatic  1.385  0.020  1.385
 S6W  C    C5   aromatic  1.385  0.020  1.385
 S6W  C1   C2   aromatic  1.389  0.020  1.389
 S6W  CL   C5   single    1.714  0.020  1.714
 S6W  C5   C4   aromatic  1.389  0.020  1.389
 S6W  C2   C3   aromatic  1.382  0.020  1.382
 S6W  C4   C3   aromatic  1.392  0.020  1.392
 S6W  C4   N    single    1.406  0.020  1.406
 S6W  C3   CL1  single    1.714  0.020  1.714
 S6W  N    N1   aromatic  1.346  0.020  1.346
 S6W  N    C6   aromatic  1.357  0.020  1.357
 S6W  N3   C6   single    1.335  0.020  1.335
 S6W  N1   C8   aromatic  1.306  0.020  1.306
 S6W  C6   C7   aromatic  1.392  0.020  1.392
 S6W  C8   C7   aromatic  1.413  0.020  1.413
 S6W  C8   C9   single    1.422  0.020  1.422
 S6W  C7   S    single    1.739  0.020  1.739
 S6W  F1   C10  single    1.323  0.020  1.323
 S6W  F    C10  single    1.325  0.020  1.325
 S6W  C9   N2   triple    1.150  0.020  1.150
 S6W  C10  S    single    1.857  0.020  1.857
 S6W  C10  F2   single    1.324  0.020  1.324
 S6W  O    S    double    1.499  0.020  1.499
 S6W  C    H1   single    0.930  0.020  1.080
 S6W  C2   H3   single    0.930  0.020  1.080
 S6W  N3   H6   single    0.890  0.020  1.040
 S6W  N3   H7   single    0.890  0.020  1.040

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
 S6W  S    C10  F2   108.50  3.000
 S6W  F2   C10  F1   108.95  3.000
 S6W  S    C10  F1   111.73  3.000
 S6W  F2   C10  F    109.48  3.000
 S6W  S    C10  F    108.73  3.000
 S6W  F1   C10  F    109.43  3.000
 S6W  N1   N    C6   113.85  3.000
 S6W  C6   N    C4   126.14  3.000
 S6W  N1   N    C4   120.01  3.000
 S6W  H1   C    C5   119.38  3.000
 S6W  H1   C    C1   121.76  3.000
 S6W  C5   C    C1   118.86  3.000
 S6W  C2   C1   C11  118.08  3.000
 S6W  C2   C1   C    121.44  3.000
 S6W  C11  C1   C    120.47  3.000
 S6W  F5   C11  F4   107.55  3.000
 S6W  F4   C11  F3   107.04  3.000
 S6W  F5   C11  F3   107.46  3.000
 S6W  F4   C11  C1   111.28  3.000
 S6W  F3   C11  C1   110.97  3.000
 S6W  F5   C11  C1   112.29  3.000
 S6W  H3   C2   C3   119.45  3.000
 S6W  H3   C2   C1   121.58  3.000
 S6W  C3   C2   C1   118.97  3.000
 S6W  CL1  C3   C4   119.18  3.000
 S6W  CL1  C3   C2   120.22  3.000
 S6W  C4   C3   C2   120.60  3.000
 S6W  C5   C4   C3   119.43  3.000
 S6W  C3   C4   N    120.37  3.000
 S6W  C5   C4   N    120.20  3.000
 S6W  CL   C5   C4   119.31  3.000
 S6W  C4   C5   C    120.71  3.000
 S6W  CL   C5   C    119.99  3.000
 S6W  N3   C6   C7   131.76  3.000
 S6W  C7   C6   N    104.79  3.000
 S6W  N3   C6   N    123.42  3.000
 S6W  S    C7   C8   127.72  3.000
 S6W  S    C7   C6   127.44  3.000
 S6W  C8   C7   C6   104.60  3.000
 S6W  N1   C8   C9   121.19  3.000
 S6W  C9   C8   C7   126.42  3.000
 S6W  N1   C8   C7   112.38  3.000
 S6W  N2   C9   C8   180.00  3.000
 S6W  C8   N1   N    104.37  3.000
 S6W  C7   S    O    107.92  3.000
 S6W  O    S    C10  104.12  3.000
 S6W  C7   S    C10   96.33  3.000
 S6W  H7   N3   H6   115.07  3.000
 S6W  H7   N3   C6   119.76  3.000
 S6W  H6   N3   C6   117.11  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
 S6W  CONST_01  C    C5   C4  N    180.00   0.0  0
 S6W  CONST_02  C2   C3   C4  N    180.00   0.0  0
 S6W  CONST_03  C7   C8   N1  N      0.00   0.0  0
 S6W  CONST_04  C8   C7   C6  N      0.00   0.0  0
 S6W  CONST_05  C3   C2   C1  C      0.00   0.0  0
 S6W  CONST_06  C3   C4   C5  C      0.00   0.0  0
 S6W  CONST_07  C4   C5   C   C1     0.00   0.0  0
 S6W  CONST_08  C4   C3   C2  C1     0.00   0.0  0
 S6W  CONST_09  C5   C    C1  C2     0.00   0.0  0
 S6W  CONST_10  C5   C4   C3  C2     0.00   0.0  0
 S6W  CONST_13  C8   N1   N   C4   180.00   0.0  0
 S6W  CONST_14  C7   C6   N   C4   180.00   0.0  0
 S6W  CONST_17  C8   N1   N   C6     0.00   0.0  0
 S6W  CONST_18  N1   C8   C7  C6     0.00   0.0  0
 S6W  CONST_19  N1   N    C6  C7     0.00   0.0  0
 S6W  CONST_20  CL   C5   C4  N      0.00   0.0  0
 S6W  CONST_21  CL1  C3   C4  N      0.00   0.0  0
 S6W  CONST_22  C9   C8   N1  N    180.00   0.0  0
 S6W  CONST_23  S    C7   C6  N    180.00   0.0  0
 S6W  CONST_24  CL   C5   C   C1   180.00   0.0  0
 S6W  CONST_25  CL1  C3   C2  C1   180.00   0.0  0
 S6W  CONST_26  C5   C    C1  C11  180.00   0.0  0
 S6W  CONST_27  C3   C2   C1  C11  180.00   0.0  0
 S6W  CONST_28  CL   C5   C4  C3   180.00   0.0  0
 S6W  CONST_29  N3   C6   N   C4     0.00   0.0  0
 S6W  CONST_30  CL1  C3   C4  C5   180.00   0.0  0
 S6W  CONST_31  C9   C8   C7  C6   180.00   0.0  0
 S6W  CONST_32  N3   C6   C7  C8   180.00   0.0  0
 S6W  CONST_33  N3   C6   N   N1   180.00   0.0  0
 S6W  CONST_34  S    C7   C8  N1   180.00   0.0  0
 S6W  CONST_35  H3   C2   C1  C    180.00   0.0  0
 S6W  CONST_36  H1   C    C1  C2   180.00   0.0  0
 S6W  CONST_37  H6   N3   C6  N    180.00   0.0  0
 S6W  Var_01    C6   C7   S   C10   87.09  30.0  3
 S6W  Var_02    F5   C11  C1  C     -9.21  30.0  3
 S6W  Var_03    F1   C10  S   C7   -59.51  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
 S6W  plan-1  N    0.020
 S6W  plan-1  C4   0.020
 S6W  plan-1  C6   0.020
 S6W  plan-1  C7   0.020
 S6W  plan-1  C8   0.020
 S6W  plan-1  C9   0.020
 S6W  plan-1  N1   0.020
 S6W  plan-1  N2   0.020
 S6W  plan-1  S    0.020
 S6W  plan-1  N3   0.020
 S6W  plan-2  N    0.020
 S6W  plan-2  C    0.020
 S6W  plan-2  C1   0.020
 S6W  plan-2  C11  0.020
 S6W  plan-2  C2   0.020
 S6W  plan-2  C3   0.020
 S6W  plan-2  C4   0.020
 S6W  plan-2  C5   0.020
 S6W  plan-2  CL   0.020
 S6W  plan-2  H1   0.020
 S6W  plan-2  H3   0.020
 S6W  plan-2  CL1  0.020
 S6W  plan-3  C6   0.020
 S6W  plan-3  H6   0.020
 S6W  plan-3  H7   0.020
 S6W  plan-3  N3   0.020
 S6W  plan-4  C10  0.020
 S6W  plan-4  O    0.020
 S6W  plan-4  C7   0.020
 S6W  plan-4  S    0.020

