# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:09:22 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-(2,2,3,3,4,4,4-heptafluorobutyl)-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)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
 RYZ  RYZ  N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide  ligand  33  24  .  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_RYZ
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
 RYZ  S     S  S     0   1.365  -6.0999  -0.6681  -0.1206
 RYZ  N'    N  NH1   0  -0.661   0.4465   0.7366   0.7602
 RYZ  O'    O  O     0  -0.459  -0.0408   2.0987  -0.9787
 RYZ  C1    C  CR6   0  -0.021  -1.7977   0.7699  -0.1070
 RYZ  C2    C  CR16  0  -0.201  -3.4218  -0.9637   0.2947
 RYZ  C3    C  CR16  0  -0.275  -2.1090  -0.5275   0.2958
 RYZ  C4    C  CR6   0  -0.203  -4.4226  -0.0894  -0.1055
 RYZ  C5    C  CR16  0  -0.253  -2.8121   1.6240  -0.5247
 RYZ  C6    C  CR16  0  -0.224  -4.1323   1.2019  -0.5170
 RYZ  F2'1  F  F     0  -0.327   2.4952  -1.1830   0.6362
 RYZ  F3'1  F  F     0  -0.322   4.3489   1.5492  -0.5332
 RYZ  F4'1  F  F     0  -0.296   6.3560  -0.2127  -0.5844
 RYZ  F2'2  F  F     0  -0.321   2.2444  -0.0551  -1.2044
 RYZ  F3'2  F  F     0  -0.324   4.5992   0.4486   1.3371
 RYZ  F4'2  F  F     0  -0.289   4.7795  -0.7790  -1.9351
 RYZ  F4'3  F  F     0  -0.289   5.0508  -1.8479  -0.0811
 RYZ  C1'   C  CH2   0  -0.409   1.8389   1.0730   0.8305
 RYZ  O1S   O  OS    0  -0.647  -6.9002   0.3165  -0.8339
 RYZ  C2'   C  CT    0   0.655   2.6667   0.0379   0.0764
 RYZ  O2S   O  OS    0  -0.662  -6.1214  -2.0482  -0.5813
 RYZ  C3'   C  CT    0   0.527   4.1753   0.3544   0.0621
 RYZ  N3S   N  NC2   0  -0.887  -6.4295  -0.7217   1.4934
 RYZ  C4'   C  CT    0   0.967   5.1044  -0.6536  -0.6551
 RYZ  HN'   H  HNH1  0   0.424   0.0701   0.1616   1.4964
 RYZ  H2    H  HCR6  0   0.294  -3.6512  -1.9758   0.5993
 RYZ  H3    H  HCR6  0   0.276  -1.3323  -1.2230   0.5863
 RYZ  H5    H  HCR6  0   0.278  -2.5759   2.6269  -0.8525
 RYZ  H6    H  HCR6  0   0.290  -4.9151   1.8770  -0.8337
 RYZ  H1'   H  HCH2  0   0.298   2.0053   2.0655   0.4135
 RYZ  H1'A  H  HCH2  0   0.316   2.1464   1.0966   1.8751
 RYZ  HN3S  H  HNC2  0   0.419  -6.6195   0.1918   1.8925
 RYZ  HN3A  H  HNC2  0   0.423  -7.1864  -1.3661   1.7016
 RYZ  C7    C  C     0   0.538  -0.3873   1.2661  -0.1602

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
 RYZ  C4    S     single    1.774  0.020  1.774
 RYZ  N3S   S     single    1.648  0.020  1.648
 RYZ  O1S   S     double    1.456  0.020  1.456
 RYZ  S     O2S   double    1.455  0.020  1.455
 RYZ  C1'   N'    single    1.434  0.020  1.434
 RYZ  N'    C7    single    1.350  0.020  1.350
 RYZ  N'    HN'   single    0.860  0.020  1.020
 RYZ  O'    C7    double    1.218  0.020  1.218
 RYZ  C7    C1    single    1.496  0.020  1.496
 RYZ  C1    C5    aromatic  1.390  0.020  1.390
 RYZ  C1    C3    aromatic  1.394  0.020  1.394
 RYZ  C3    C2    aromatic  1.383  0.020  1.383
 RYZ  C2    C4    aromatic  1.388  0.020  1.388
 RYZ  C2    H2    single    0.930  0.020  1.080
 RYZ  C3    H3    single    0.930  0.020  1.080
 RYZ  C6    C4    aromatic  1.386  0.020  1.386
 RYZ  C5    C6    aromatic  1.386  0.020  1.386
 RYZ  C5    H5    single    0.930  0.020  1.080
 RYZ  C6    H6    single    0.930  0.020  1.080
 RYZ  C2'   F2'1  single    1.354  0.020  1.354
 RYZ  F3'1  C3'   single    1.346  0.020  1.346
 RYZ  F4'1  C4'   single    1.329  0.020  1.329
 RYZ  C2'   F2'2  single    1.352  0.020  1.352
 RYZ  F3'2  C3'   single    1.347  0.020  1.347
 RYZ  C4'   F4'2  single    1.327  0.020  1.327
 RYZ  C4'   F4'3  single    1.326  0.020  1.326
 RYZ  C1'   C2'   single    1.525  0.020  1.525
 RYZ  C1'   H1'   single    0.970  0.020  1.090
 RYZ  C1'   H1'A  single    0.970  0.020  1.090
 RYZ  C3'   C2'   single    1.541  0.020  1.541
 RYZ  C3'   C4'   single    1.547  0.020  1.547
 RYZ  N3S   HN3S  single    0.890  0.020  1.040
 RYZ  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
 RYZ  N3S   S    O2S   106.03  3.000
 RYZ  O2S   S    O1S   118.58  3.000
 RYZ  N3S   S    O1S   113.08  3.000
 RYZ  O2S   S    C4    109.03  3.000
 RYZ  O1S   S    C4    107.65  3.000
 RYZ  N3S   S    C4    101.03  3.000
 RYZ  HN'   N'   C1'   117.45  3.000
 RYZ  HN'   N'   C7    119.44  3.000
 RYZ  C1'   N'   C7    122.75  3.000
 RYZ  C7    C1   C5    118.26  3.000
 RYZ  C5    C1   C3    119.71  3.000
 RYZ  C7    C1   C3    121.98  3.000
 RYZ  H2    C2   C4    121.18  3.000
 RYZ  H2    C2   C3    119.75  3.000
 RYZ  C4    C2   C3    119.07  3.000
 RYZ  H3    C3   C2    118.59  3.000
 RYZ  H3    C3   C1    121.03  3.000
 RYZ  C2    C3   C1    120.35  3.000
 RYZ  C6    C4   C2    121.43  3.000
 RYZ  C6    C4   S     119.96  3.000
 RYZ  C2    C4   S     118.60  3.000
 RYZ  H5    C5   C6    119.49  3.000
 RYZ  H5    C5   C1    120.09  3.000
 RYZ  C6    C5   C1    120.42  3.000
 RYZ  H6    C6   C5    119.87  3.000
 RYZ  H6    C6   C4    121.13  3.000
 RYZ  C5    C6   C4    119.00  3.000
 RYZ  H1'A  C1'  H1'   107.72  3.000
 RYZ  H1'A  C1'  C2'   109.62  3.000
 RYZ  H1'   C1'  C2'   110.25  3.000
 RYZ  H1'A  C1'  N'    109.04  3.000
 RYZ  H1'   C1'  N'    110.07  3.000
 RYZ  C2'   C1'  N'    110.10  3.000
 RYZ  C3'   C2'  C1'   113.36  3.000
 RYZ  C3'   C2'  F2'2  108.12  3.000
 RYZ  C1'   C2'  F2'2  110.22  3.000
 RYZ  C3'   C2'  F2'1  108.24  3.000
 RYZ  C1'   C2'  F2'1  109.80  3.000
 RYZ  F2'2  C2'  F2'1  106.86  3.000
 RYZ  C4'   C3'  C2'   117.27  3.000
 RYZ  C4'   C3'  F3'2  107.18  3.000
 RYZ  C2'   C3'  F3'2  108.28  3.000
 RYZ  C4'   C3'  F3'1  107.21  3.000
 RYZ  C2'   C3'  F3'1  108.21  3.000
 RYZ  F3'2  C3'  F3'1  108.42  3.000
 RYZ  HN3A  N3S  HN3S  110.54  3.000
 RYZ  HN3A  N3S  S     111.75  3.000
 RYZ  HN3S  N3S  S     113.16  3.000
 RYZ  C3'   C4'  F4'3  111.21  3.000
 RYZ  C3'   C4'  F4'2  111.21  3.000
 RYZ  F4'3  C4'  F4'2  108.83  3.000
 RYZ  C3'   C4'  F4'1  108.95  3.000
 RYZ  F4'3  C4'  F4'1  108.30  3.000
 RYZ  F4'2  C4'  F4'1  108.26  3.000
 RYZ  C1    C7   O'    121.25  3.000
 RYZ  C1    C7   N'    115.34  3.000
 RYZ  O'    C7   N'    123.40  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
 RYZ  CONST_01  C4    C6   C5   C1      0.00   0.0  0
 RYZ  CONST_02  C4    C2   C3   C1      0.00   0.0  0
 RYZ  CONST_03  C5    C1   C3   C2      0.00   0.0  0
 RYZ  CONST_04  C5    C6   C4   C2      0.00   0.0  0
 RYZ  CONST_05  C6    C5   C1   C3      0.00   0.0  0
 RYZ  CONST_06  C6    C4   C2   C3      0.00   0.0  0
 RYZ  CONST_07  C3    C2   C4   S     180.00   0.0  0
 RYZ  CONST_08  C5    C6   C4   S     180.00   0.0  0
 RYZ  CONST_09  C7    C1   C3   C2    180.00   0.0  0
 RYZ  CONST_10  C7    C1   C5   C6    180.00   0.0  0
 RYZ  CONST_11  H6    C6   C5   C1    180.00   0.0  0
 RYZ  CONST_12  H2    C2   C3   C1    180.00   0.0  0
 RYZ  CONST_13  H5    C5   C1   C3    180.00   0.0  0
 RYZ  CONST_14  H3    C3   C2   C4    180.00   0.0  0
 RYZ  CONST_15  C1'   N'   C7   C1    180.00   0.0  0
 RYZ  CONST_16  HN'   N'   C7   C1      0.00   0.0  0
 RYZ  CONST_17  C1'   N'   C7   O'      0.00   0.0  0
 RYZ  Var_01    C5    C1   C7   N'    150.63  30.0  2
 RYZ  Var_02    N3S   S    C4   C2     73.12  30.0  2
 RYZ  Var_03    HN3S  N3S  S    C4     77.51  30.0  3
 RYZ  Var_04    F2'1  C2'  C1'  N'    -60.83  30.0  3
 RYZ  Var_05    C2'   C1'  N'   C7    -95.70  30.0  2
 RYZ  Var_06    F3'1  C3'  C2'  F2'1  178.06  30.0  1
 RYZ  Var_07    F4'1  C4'  C3'  F3'1   57.27  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
 RYZ  plan-1  S    0.020
 RYZ  plan-1  C1   0.020
 RYZ  plan-1  C2   0.020
 RYZ  plan-1  C3   0.020
 RYZ  plan-1  C4   0.020
 RYZ  plan-1  C5   0.020
 RYZ  plan-1  C6   0.020
 RYZ  plan-1  H2   0.020
 RYZ  plan-1  H3   0.020
 RYZ  plan-1  H5   0.020
 RYZ  plan-1  H6   0.020
 RYZ  plan-1  C7   0.020
 RYZ  plan-2  N'   0.020
 RYZ  plan-2  O'   0.020
 RYZ  plan-2  C1   0.020
 RYZ  plan-2  C1'  0.020
 RYZ  plan-2  HN'  0.020
 RYZ  plan-2  C7   0.020

