# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:33:53 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(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
 RYJ  RYJ  4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide  ligand  27  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RYJ
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
 RYJ  S     S  S     0   1.370  -4.3722   0.4838   0.0992
 RYJ  N'    N  NH1   0  -0.659   2.3095  -0.3427  -0.5461
 RYJ  O'    O  O     0  -0.461   1.7980  -2.0851   0.8020
 RYJ  C1    C  CR6   0  -0.024   0.0217  -0.6724   0.1269
 RYJ  C2    C  CR16  0  -0.216  -1.6880   1.0225  -0.0026
 RYJ  C3    C  CR16  0  -0.272  -0.3498   0.6624  -0.0077
 RYJ  C4    C  CR6   0  -0.207  -2.6520   0.0339   0.1258
 RYJ  C5    C  CR16  0  -0.252  -0.9600  -1.6476   0.2792
 RYJ  C6    C  CR16  0  -0.220  -2.2997  -1.3016   0.2694
 RYJ  F2'1  F  F     0  -0.310   4.3023   1.5612   0.1521
 RYJ  F2'2  F  F     0  -0.306   5.7953   0.0123   0.3125
 RYJ  F2'3  F  F     0  -0.302   4.0979   0.0294   1.6449
 RYJ  C1'   C  CH2   0  -0.482   3.7192  -0.6024  -0.6072
 RYJ  O1S   O  OS    0  -0.654  -5.1087  -0.5501   0.8046
 RYJ  C2'   C  CT    0   0.979   4.4805   0.2531   0.3823
 RYJ  O2S   O  OS    0  -0.653  -4.4711   1.8709   0.5177
 RYJ  N3S   N  NC2   0  -0.879  -4.8699   0.4267  -1.4619
 RYJ  HN'   H  HNH1  0   0.424   1.9449   0.3782  -1.1470
 RYJ  H2    H  HCR6  0   0.292  -1.9609   2.0652  -0.0893
 RYJ  H3    H  HCR6  0   0.275   0.3942   1.4445  -0.0843
 RYJ  H5    H  HCR6  0   0.278  -0.6801  -2.6846   0.4027
 RYJ  H6    H  HCR6  0   0.291  -3.0522  -2.0699   0.3813
 RYJ  H1'   H  HCH2  0   0.296   3.9211  -1.6525  -0.3977
 RYJ  H1'A  H  HCH2  0   0.311   4.0847  -0.3864  -1.6112
 RYJ  HN3S  H  HNC2  0   0.420  -4.4229   1.1047  -2.0689
 RYJ  HN3A  H  HNC2  0   0.421  -4.8589  -0.5025  -1.8671
 RYJ  C7    C  C     0   0.542   1.4546  -1.1025   0.1693

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
 RYJ  C4    S     single    1.778  0.020  1.778
 RYJ  O2S   S     double    1.452  0.020  1.452
 RYJ  N3S   S     single    1.640  0.020  1.640
 RYJ  S     O1S   double    1.452  0.020  1.452
 RYJ  C1'   N'    single    1.435  0.020  1.435
 RYJ  N'    C7    single    1.349  0.020  1.349
 RYJ  N'    HN'   single    0.860  0.020  1.020
 RYJ  O'    C7    double    1.218  0.020  1.218
 RYJ  C7    C1    single    1.497  0.020  1.497
 RYJ  C1    C5    aromatic  1.392  0.020  1.392
 RYJ  C1    C3    aromatic  1.392  0.020  1.392
 RYJ  C3    C2    aromatic  1.386  0.020  1.386
 RYJ  C2    C4    aromatic  1.387  0.020  1.387
 RYJ  C2    H2    single    0.930  0.020  1.080
 RYJ  C3    H3    single    0.930  0.020  1.080
 RYJ  C6    C4    aromatic  1.389  0.020  1.389
 RYJ  C5    C6    aromatic  1.384  0.020  1.384
 RYJ  C5    H5    single    0.930  0.020  1.080
 RYJ  C6    H6    single    0.930  0.020  1.080
 RYJ  C2'   F2'1  single    1.340  0.020  1.340
 RYJ  C2'   F2'2  single    1.338  0.020  1.338
 RYJ  F2'3  C2'   single    1.338  0.020  1.338
 RYJ  C1'   C2'   single    1.513  0.020  1.513
 RYJ  C1'   H1'   single    0.970  0.020  1.090
 RYJ  C1'   H1'A  single    0.970  0.020  1.090
 RYJ  N3S   HN3S  single    0.890  0.020  1.040
 RYJ  N3S   HN3A  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
 RYJ  N3S   S    O2S   106.68  3.000
 RYJ  N3S   S    O1S   106.48  3.000
 RYJ  O2S   S    O1S   120.36  3.000
 RYJ  O1S   S    C4    107.65  3.000
 RYJ  N3S   S    C4    107.40  3.000
 RYJ  O2S   S    C4    107.65  3.000
 RYJ  HN'   N'   C1'   117.39  3.000
 RYJ  HN'   N'   C7    119.36  3.000
 RYJ  C1'   N'   C7    122.91  3.000
 RYJ  C7    C1   C5    118.08  3.000
 RYJ  C5    C1   C3    119.61  3.000
 RYJ  C7    C1   C3    122.26  3.000
 RYJ  H2    C2   C4    121.29  3.000
 RYJ  H2    C2   C3    119.61  3.000
 RYJ  C4    C2   C3    119.10  3.000
 RYJ  H3    C3   C2    118.44  3.000
 RYJ  H3    C3   C1    121.09  3.000
 RYJ  C2    C3   C1    120.43  3.000
 RYJ  C6    C4   C2    121.25  3.000
 RYJ  C6    C4   S     119.36  3.000
 RYJ  C2    C4   S     119.39  3.000
 RYJ  H5    C5   C6    119.42  3.000
 RYJ  H5    C5   C1    120.13  3.000
 RYJ  C6    C5   C1    120.45  3.000
 RYJ  H6    C6   C5    119.70  3.000
 RYJ  H6    C6   C4    121.17  3.000
 RYJ  C5    C6   C4    119.13  3.000
 RYJ  H1'A  C1'  H1'   107.81  3.000
 RYJ  H1'A  C1'  C2'   108.76  3.000
 RYJ  H1'   C1'  C2'   109.02  3.000
 RYJ  H1'A  C1'  N'    109.44  3.000
 RYJ  H1'   C1'  N'    110.38  3.000
 RYJ  C2'   C1'  N'    111.35  3.000
 RYJ  C1'   C2'  F2'3  112.25  3.000
 RYJ  C1'   C2'  F2'2  110.99  3.000
 RYJ  F2'3  C2'  F2'2  107.46  3.000
 RYJ  C1'   C2'  F2'1  111.87  3.000
 RYJ  F2'3  C2'  F2'1  106.70  3.000
 RYJ  F2'2  C2'  F2'1  107.29  3.000
 RYJ  HN3A  N3S  HN3S  111.65  3.000
 RYJ  HN3A  N3S  S     114.16  3.000
 RYJ  HN3S  N3S  S     114.39  3.000
 RYJ  C1    C7   O'    121.09  3.000
 RYJ  C1    C7   N'    115.46  3.000
 RYJ  O'    C7   N'    123.45  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
 RYJ  CONST_01  C4    C6   C5   C1    0.00   0.0  0
 RYJ  CONST_02  C4    C2   C3   C1    0.00   0.0  0
 RYJ  CONST_03  C5    C1   C3   C2    0.00   0.0  0
 RYJ  CONST_04  C5    C6   C4   C2    0.00   0.0  0
 RYJ  CONST_05  C6    C5   C1   C3    0.00   0.0  0
 RYJ  CONST_06  C6    C4   C2   C3    0.00   0.0  0
 RYJ  CONST_07  C3    C2   C4   S   180.00   0.0  0
 RYJ  CONST_08  C5    C6   C4   S   180.00   0.0  0
 RYJ  CONST_09  C7    C1   C3   C2  180.00   0.0  0
 RYJ  CONST_10  C7    C1   C5   C6  180.00   0.0  0
 RYJ  CONST_11  H6    C6   C5   C1  180.00   0.0  0
 RYJ  CONST_12  H2    C2   C3   C1  180.00   0.0  0
 RYJ  CONST_13  H5    C5   C1   C3  180.00   0.0  0
 RYJ  CONST_14  H3    C3   C2   C4  180.00   0.0  0
 RYJ  CONST_15  C1'   N'   C7   C1  180.00   0.0  0
 RYJ  CONST_16  HN'   N'   C7   C1    0.00   0.0  0
 RYJ  CONST_17  C1'   N'   C7   O'    0.00   0.0  0
 RYJ  Var_01    C5    C1   C7   N'  151.06  30.0  2
 RYJ  Var_02    O2S   S    C4   C2  -24.48  30.0  2
 RYJ  Var_03    HN3S  N3S  S    C4  -64.67  30.0  3
 RYJ  Var_04    F2'1  C2'  C1'  N'  -59.73  30.0  3
 RYJ  Var_05    C2'   C1'  N'   C7  -96.80  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
 RYJ  plan-1  S    0.020
 RYJ  plan-1  C1   0.020
 RYJ  plan-1  C2   0.020
 RYJ  plan-1  C3   0.020
 RYJ  plan-1  C4   0.020
 RYJ  plan-1  C5   0.020
 RYJ  plan-1  C6   0.020
 RYJ  plan-1  H2   0.020
 RYJ  plan-1  H3   0.020
 RYJ  plan-1  H5   0.020
 RYJ  plan-1  H6   0.020
 RYJ  plan-1  C7   0.020
 RYJ  plan-2  N'   0.020
 RYJ  plan-2  O'   0.020
 RYJ  plan-2  C1   0.020
 RYJ  plan-2  C1'  0.020
 RYJ  plan-2  HN'  0.020
 RYJ  plan-2  C7   0.020

