# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 19:43:13 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1ccc(cc1F)[S](C)(=O)=O
#
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
 WV4  WV4  N-ethyl-2-fluoro-4-(methylsulfonyl)aniline  ligand  26  14  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WV4
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
 WV4  C4   C  CR16  0  -0.230   2.6672  64.4709  30.4529
 WV4  C5   C  CR16  0  -0.348   1.8519  64.3224  29.3452
 WV4  C6   C  CR6   0   0.257   2.2982  64.6696  28.0606
 WV4  C7   C  CH3   0  -0.786   6.0065  63.7870  31.8111
 WV4  C8   C  CH2   0  -0.277   0.1074  64.2846  27.0208
 WV4  C9   C  CH3   0  -0.693  -0.5117  64.3762  25.6401
 WV4  N1   N  NH1   0  -0.672   1.5280  64.5549  26.9566
 WV4  C3   C  CR6   0  -0.236   3.9520  64.9705  30.3103
 WV4  C1   C  CR6   0   0.485   3.6197  65.1477  27.9664
 WV4  C2   C  CR16  0  -0.383   4.4364  65.3171  29.0479
 WV4  F1   F  F     0  -0.316   4.0703  65.4774  26.7417
 WV4  O1   O  OS    0  -0.669   4.1045  65.2354  32.9074
 WV4  O2   O  OS    0  -0.669   5.8151  66.3906  31.4703
 WV4  S1   S  S     0   1.212   4.9644  65.2286  31.7250
 WV4  H2   H  HCR6  0   0.279   2.2838  64.2016  31.4276
 WV4  H3   H  HCR6  0   0.287   0.8494  63.9432  29.4841
 WV4  H6   H  HCH3  0   0.303   6.6638  63.9051  32.6723
 WV4  H4   H  HCH3  0   0.291   5.3851  62.9025  31.9322
 WV4  H5   H  HCH3  0   0.291   6.5959  63.7116  30.8997
 WV4  H9   H  HCH2  0   0.231  -0.3879  64.9918  27.6962
 WV4  H8   H  HCH2  0   0.236  -0.0602  63.2856  27.4330
 WV4  H11  H  HCH3  0   0.247  -1.5785  64.1669  25.6970
 WV4  H12  H  HCH3  0   0.235  -0.3887  65.3749  25.2192
 WV4  H10  H  HCH3  0   0.236  -0.0625  63.6565  24.9556
 WV4  H7   H  HNH1  0   0.395   1.8663  64.9782  26.1077
 WV4  H1   H  HCR6  0   0.296   5.4331  65.7164  28.9068

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
 WV4  C9  C8   single    1.516  0.020  1.516
 WV4  F1  C1   single    1.346  0.020  1.346
 WV4  N1  C8   single    1.447  0.020  1.447
 WV4  N1  C6   single    1.351  0.020  1.351
 WV4  C1  C6   aromatic  1.408  0.020  1.408
 WV4  C1  C2   aromatic  1.366  0.020  1.366
 WV4  C6  C5   aromatic  1.404  0.020  1.404
 WV4  C2  C3   aromatic  1.396  0.020  1.396
 WV4  C5  C4   aromatic  1.383  0.020  1.383
 WV4  C3  C4   aromatic  1.386  0.020  1.386
 WV4  C3  S1   single    1.759  0.020  1.759
 WV4  O2  S1   double    1.462  0.020  1.462
 WV4  S1  C7   single    1.781  0.020  1.781
 WV4  S1  O1   double    1.462  0.020  1.462
 WV4  C4  H2   single    0.930  0.020  1.080
 WV4  C5  H3   single    0.930  0.020  1.080
 WV4  C7  H6   single    0.970  0.020  1.090
 WV4  C7  H4   single    0.970  0.020  1.090
 WV4  C7  H5   single    0.970  0.020  1.090
 WV4  C8  H9   single    0.970  0.020  1.090
 WV4  C8  H8   single    0.970  0.020  1.090
 WV4  C9  H11  single    0.970  0.020  1.090
 WV4  C9  H12  single    0.970  0.020  1.090
 WV4  C9  H10  single    0.970  0.020  1.090
 WV4  N1  H7   single    0.890  0.020  1.040
 WV4  C2  H1   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
 WV4  H2   C4  C3   120.74  3.000
 WV4  H2   C4  C5   119.08  3.000
 WV4  C3   C4  C5   120.18  3.000
 WV4  H3   C5  C6   119.96  3.000
 WV4  H3   C5  C4   118.78  3.000
 WV4  C6   C5  C4   121.26  3.000
 WV4  C1   C6  N1   120.60  3.000
 WV4  C1   C6  C5   116.33  3.000
 WV4  N1   C6  C5   123.07  3.000
 WV4  H5   C7  H4   110.27  3.000
 WV4  H5   C7  H6   110.05  3.000
 WV4  H4   C7  H6   110.17  3.000
 WV4  H5   C7  S1   109.43  3.000
 WV4  H4   C7  S1   109.23  3.000
 WV4  H6   C7  S1   107.66  3.000
 WV4  H8   C8  H9   106.73  3.000
 WV4  H8   C8  N1   109.74  3.000
 WV4  H9   C8  N1   110.50  3.000
 WV4  H8   C8  C9   109.63  3.000
 WV4  H9   C8  C9   109.73  3.000
 WV4  N1   C8  C9   110.43  3.000
 WV4  H10  C9  H12  108.40  3.000
 WV4  H10  C9  H11  108.04  3.000
 WV4  H12  C9  H11  107.86  3.000
 WV4  H10  C9  C8   111.33  3.000
 WV4  H12  C9  C8   111.14  3.000
 WV4  H11  C9  C8   109.94  3.000
 WV4  H7   N1  C8   116.47  3.000
 WV4  H7   N1  C6   117.49  3.000
 WV4  C8   N1  C6   122.62  3.000
 WV4  S1   C3  C2   119.43  3.000
 WV4  S1   C3  C4   120.25  3.000
 WV4  C2   C3  C4   120.28  3.000
 WV4  F1   C1  C2   119.33  3.000
 WV4  C2   C1  C6   123.38  3.000
 WV4  F1   C1  C6   117.27  3.000
 WV4  H1   C2  C1   119.54  3.000
 WV4  H1   C2  C3   121.92  3.000
 WV4  C1   C2  C3   118.54  3.000
 WV4  O2   S1  O1   118.64  3.000
 WV4  O1   S1  C3   108.22  3.000
 WV4  O2   S1  C3   108.14  3.000
 WV4  O1   S1  C7   107.99  3.000
 WV4  O2   S1  C7   108.13  3.000
 WV4  C3   S1  C7   104.89  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
 WV4  CONST_01  C1   C6  C5  C4     0.00   0.0  0
 WV4  CONST_02  C1   C2  C3  C4     0.00   0.0  0
 WV4  CONST_03  C2   C1  C6  C5     0.00   0.0  0
 WV4  CONST_04  C2   C3  C4  C5     0.00   0.0  0
 WV4  CONST_05  C3   C2  C1  C6     0.00   0.0  0
 WV4  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 WV4  CONST_07  N1   C6  C5  C4   180.00   0.0  0
 WV4  CONST_08  F1   C1  C6  C5   180.00   0.0  0
 WV4  CONST_09  S1   C3  C4  C5   180.00   0.0  0
 WV4  CONST_10  C2   C1  C6  N1   180.00   0.0  0
 WV4  CONST_11  F1   C1  C2  C3   180.00   0.0  0
 WV4  CONST_12  S1   C3  C2  C1   180.00   0.0  0
 WV4  CONST_13  H1   C2  C3  C4   180.00   0.0  0
 WV4  CONST_14  H2   C4  C5  C6   180.00   0.0  0
 WV4  CONST_15  H3   C5  C4  C3   180.00   0.0  0
 WV4  CONST_16  C8   N1  C6  C5     0.00   0.0  0
 WV4  CONST_17  C1   C6  N1  C8   180.00   0.0  0
 WV4  CONST_18  H7   N1  C6  C5   180.00   0.0  0
 WV4  Var_01    O2   S1  C3  C4  -146.78  30.0  2
 WV4  Var_02    C9   C8  N1  C6   173.25  30.0  3
 WV4  Var_03    H6   C7  S1  C3   179.45  30.0  3
 WV4  Var_04    H11  C9  C8  N1   179.73  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
 WV4  plan-1  C4  0.020
 WV4  plan-1  C5  0.020
 WV4  plan-1  C6  0.020
 WV4  plan-1  N1  0.020
 WV4  plan-1  C3  0.020
 WV4  plan-1  C1  0.020
 WV4  plan-1  C2  0.020
 WV4  plan-1  F1  0.020
 WV4  plan-1  S1  0.020
 WV4  plan-1  H2  0.020
 WV4  plan-1  H3  0.020
 WV4  plan-1  H1  0.020
 WV4  plan-2  C6  0.020
 WV4  plan-2  C8  0.020
 WV4  plan-2  N1  0.020
 WV4  plan-2  H7  0.020

