# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:20:53 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)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
 RYX  RYX  N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide  ligand  30  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RYX
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
 RYX  S     S  S     0   1.365  -5.3301  -0.4289  -0.1223
 RYX  N'    N  NH1   0  -0.653   1.3341   0.4375  -0.5752
 RYX  O'    O  O     0  -0.459   0.8585   1.9045   1.0820
 RYX  C1    C  CR6   0  -0.022  -0.9372   0.6520   0.1754
 RYX  C2    C  CR16  0  -0.222  -2.6518  -0.9971  -0.2091
 RYX  C3    C  CR16  0  -0.270  -1.3101  -0.6507  -0.1346
 RYX  C4    C  CR6   0  -0.204  -3.6090  -0.0245   0.0230
 RYX  C5    C  CR16  0  -0.258  -1.9156   1.6110   0.4309
 RYX  C6    C  CR16  0  -0.204  -3.2545   1.2810   0.3420
 RYX  F2'1  F  F     0  -0.326   3.0675  -0.3744   1.4618
 RYX  F3'1  F  F     0  -0.297   5.6384  -1.0691   0.9049
 RYX  F2'2  F  F     0  -0.333   3.3068  -1.5693  -0.3389
 RYX  F3'2  F  F     0  -0.297   5.2982   1.0580   0.8231
 RYX  F3'3  F  F     0  -0.299   5.5276  -0.0705  -1.0022
 RYX  C1'   C  CH2   0  -0.423   2.7429   0.7045  -0.6170
 RYX  O1S   O  OS    0  -0.662  -6.0190   0.6645  -0.7910
 RYX  C2'   C  CT    0   0.597   3.5081  -0.3362   0.1838
 RYX  O2S   O  OS    0  -0.647  -5.4223  -1.7643  -0.6944
 RYX  C3'   C  CT    0   0.950   5.0263  -0.1022   0.2308
 RYX  N3S   N  NC2   0  -0.887  -5.8044  -0.3674   1.4554
 RYX  HN'   H  HNH1  0   0.425   0.9489  -0.1437  -1.3019
 RYX  H2    H  HCR6  0   0.292  -2.9319  -2.0136  -0.4465
 RYX  H3    H  HCR6  0   0.278  -0.5648  -1.4176  -0.3010
 RYX  H5    H  HCR6  0   0.279  -1.6306   2.6228   0.6843
 RYX  H6    H  HCR6  0   0.292  -4.0079   2.0360   0.5218
 RYX  H1'   H  HCH2  0   0.314   3.0786   0.6835  -1.6535
 RYX  H1'A  H  HCH2  0   0.297   2.9452   1.7009  -0.2253
 RYX  HN3S  H  HNC2  0   0.418  -5.5062  -1.1760   1.9911
 RYX  HN3A  H  HNC2  0   0.423  -6.8079  -0.2344   1.5400
 RYX  C7    C  C     0   0.534   0.4981   1.0587   0.2833

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
 RYX  C4    S     single    1.774  0.020  1.774
 RYX  N3S   S     single    1.649  0.020  1.649
 RYX  O1S   S     double    1.455  0.020  1.455
 RYX  S     O2S   double    1.456  0.020  1.456
 RYX  C1'   N'    single    1.434  0.020  1.434
 RYX  N'    C7    single    1.350  0.020  1.350
 RYX  N'    HN'   single    0.860  0.020  1.020
 RYX  O'    C7    double    1.218  0.020  1.218
 RYX  C7    C1    single    1.496  0.020  1.496
 RYX  C1    C5    aromatic  1.394  0.020  1.394
 RYX  C1    C3    aromatic  1.390  0.020  1.390
 RYX  C3    C2    aromatic  1.388  0.020  1.388
 RYX  C2    C4    aromatic  1.384  0.020  1.384
 RYX  C2    H2    single    0.930  0.020  1.080
 RYX  C3    H3    single    0.930  0.020  1.080
 RYX  C6    C4    aromatic  1.390  0.020  1.390
 RYX  C5    C6    aromatic  1.382  0.020  1.382
 RYX  C5    H5    single    0.930  0.020  1.080
 RYX  C6    H6    single    0.930  0.020  1.080
 RYX  F2'1  C2'   single    1.352  0.020  1.352
 RYX  F3'1  C3'   single    1.328  0.020  1.328
 RYX  C2'   F2'2  single    1.354  0.020  1.354
 RYX  C3'   F3'2  single    1.331  0.020  1.331
 RYX  C3'   F3'3  single    1.331  0.020  1.331
 RYX  C1'   C2'   single    1.520  0.020  1.520
 RYX  C1'   H1'   single    0.970  0.020  1.090
 RYX  C1'   H1'A  single    0.970  0.020  1.090
 RYX  C3'   C2'   single    1.537  0.020  1.537
 RYX  N3S   HN3S  single    0.890  0.020  1.040
 RYX  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
 RYX  N3S   S    O2S   113.08  3.000
 RYX  O2S   S    O1S   118.60  3.000
 RYX  N3S   S    O1S   106.00  3.000
 RYX  O2S   S    C4    107.62  3.000
 RYX  O1S   S    C4    109.01  3.000
 RYX  N3S   S    C4    101.08  3.000
 RYX  HN'   N'   C1'   117.51  3.000
 RYX  HN'   N'   C7    119.18  3.000
 RYX  C1'   N'   C7    122.77  3.000
 RYX  C7    C1   C5    118.26  3.000
 RYX  C5    C1   C3    119.83  3.000
 RYX  C7    C1   C3    121.89  3.000
 RYX  H2    C2   C4    121.22  3.000
 RYX  H2    C2   C3    119.82  3.000
 RYX  C4    C2   C3    118.96  3.000
 RYX  H3    C3   C2    118.73  3.000
 RYX  H3    C3   C1    120.91  3.000
 RYX  C2    C3   C1    120.36  3.000
 RYX  C6    C4   C2    121.47  3.000
 RYX  C6    C4   S     118.71  3.000
 RYX  C2    C4   S     119.80  3.000
 RYX  H5    C5   C6    119.60  3.000
 RYX  H5    C5   C1    120.12  3.000
 RYX  C6    C5   C1    120.27  3.000
 RYX  H6    C6   C5    119.83  3.000
 RYX  H6    C6   C4    121.07  3.000
 RYX  C5    C6   C4    119.09  3.000
 RYX  H1'A  C1'  H1'   107.60  3.000
 RYX  H1'A  C1'  C2'   110.08  3.000
 RYX  H1'   C1'  C2'   109.44  3.000
 RYX  H1'A  C1'  N'    110.00  3.000
 RYX  H1'   C1'  N'    109.07  3.000
 RYX  C2'   C1'  N'    110.59  3.000
 RYX  C3'   C2'  C1'   114.15  3.000
 RYX  C3'   C2'  F2'2  107.29  3.000
 RYX  C1'   C2'  F2'2  110.20  3.000
 RYX  C3'   C2'  F2'1  107.29  3.000
 RYX  C1'   C2'  F2'1  110.69  3.000
 RYX  F2'2  C2'  F2'1  106.89  3.000
 RYX  C2'   C3'  F3'3  110.32  3.000
 RYX  C2'   C3'  F3'2  110.38  3.000
 RYX  F3'3  C3'  F3'2  108.33  3.000
 RYX  C2'   C3'  F3'1  111.10  3.000
 RYX  F3'3  C3'  F3'1  108.29  3.000
 RYX  F3'2  C3'  F3'1  108.34  3.000
 RYX  HN3A  N3S  HN3S  110.53  3.000
 RYX  HN3A  N3S  S     111.64  3.000
 RYX  HN3S  N3S  S     113.02  3.000
 RYX  C1    C7   O'    121.34  3.000
 RYX  C1    C7   N'    115.05  3.000
 RYX  O'    C7   N'    123.60  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
 RYX  CONST_01  C4    C6   C5   C1       0.00   0.0  0
 RYX  CONST_02  C4    C2   C3   C1       0.00   0.0  0
 RYX  CONST_03  C5    C1   C3   C2       0.00   0.0  0
 RYX  CONST_04  C5    C6   C4   C2       0.00   0.0  0
 RYX  CONST_05  C6    C5   C1   C3       0.00   0.0  0
 RYX  CONST_06  C6    C4   C2   C3       0.00   0.0  0
 RYX  CONST_07  C3    C2   C4   S      180.00   0.0  0
 RYX  CONST_08  C5    C6   C4   S      180.00   0.0  0
 RYX  CONST_09  C7    C1   C3   C2     180.00   0.0  0
 RYX  CONST_10  C7    C1   C5   C6     180.00   0.0  0
 RYX  CONST_11  H6    C6   C5   C1     180.00   0.0  0
 RYX  CONST_12  H2    C2   C3   C1     180.00   0.0  0
 RYX  CONST_13  H5    C5   C1   C3     180.00   0.0  0
 RYX  CONST_14  H3    C3   C2   C4     180.00   0.0  0
 RYX  CONST_15  C1'   N'   C7   C1     180.00   0.0  0
 RYX  CONST_16  HN'   N'   C7   C1       0.00   0.0  0
 RYX  CONST_17  C1'   N'   C7   O'       0.00   0.0  0
 RYX  Var_01    C5    C1   C7   N'    -146.80  30.0  2
 RYX  Var_02    N3S   S    C4   C2     109.92  30.0  2
 RYX  Var_03    HN3S  N3S  S    C4     -75.78  30.0  3
 RYX  Var_04    F2'1  C2'  C1'  N'     -57.00  30.0  3
 RYX  Var_05    C2'   C1'  N'   C7      97.41  30.0  2
 RYX  Var_06    F3'1  C3'  C2'  F2'1    59.13  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
 RYX  plan-1  S    0.020
 RYX  plan-1  C1   0.020
 RYX  plan-1  C2   0.020
 RYX  plan-1  C3   0.020
 RYX  plan-1  C4   0.020
 RYX  plan-1  C5   0.020
 RYX  plan-1  C6   0.020
 RYX  plan-1  H2   0.020
 RYX  plan-1  H3   0.020
 RYX  plan-1  H5   0.020
 RYX  plan-1  H6   0.020
 RYX  plan-1  C7   0.020
 RYX  plan-2  N'   0.020
 RYX  plan-2  O'   0.020
 RYX  plan-2  C1   0.020
 RYX  plan-2  C1'  0.020
 RYX  plan-2  HN'  0.020
 RYX  plan-2  C7   0.020

