# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:42:46 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-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)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
 RZ1  RZ1  N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide  ligand  36  27  .  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_RZ1
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
 RZ1  S     S  S     0   1.368  -6.9556  -0.6911  -0.2391
 RZ1  N'    N  NH1   0  -0.660  -0.4102   0.5821   0.8206
 RZ1  O'    O  O     0  -0.459  -0.8485   2.0677  -0.8278
 RZ1  C1    C  CR6   0  -0.022  -2.6275   0.6796  -0.1080
 RZ1  C2    C  CR16  0  -0.217  -4.2691  -1.0696   0.1276
 RZ1  C3    C  CR16  0  -0.271  -2.9529  -0.6411   0.1877
 RZ1  C4    C  CR6   0  -0.207  -5.2585  -0.1620  -0.2199
 RZ1  C5    C  CR16  0  -0.253  -3.6308   1.5684  -0.4841
 RZ1  C6    C  CR16  0  -0.220  -4.9509   1.1561  -0.5310
 RZ1  F2'1  F  F     0  -0.329   1.7469  -1.2648   0.6761
 RZ1  F3'1  F  F     0  -0.316   3.4670   1.5554  -0.4747
 RZ1  F4'1  F  F     0  -0.314   4.4509  -1.6535   0.5021
 RZ1  F5'1  F  F     0  -0.288   5.8339   0.8019  -1.5581
 RZ1  F2'2  F  F     0  -0.321   1.4613  -0.0493  -1.1024
 RZ1  F3'2  F  F     0  -0.320   3.6959   0.6476   1.4943
 RZ1  F4'2  F  F     0  -0.314   3.9329  -1.0809  -1.5390
 RZ1  F5'2  F  F     0  -0.292   6.5932  -1.0992  -0.8999
 RZ1  F5'3  F  F     0  -0.288   6.2793   0.4816   0.5284
 RZ1  C1'   C  CH2   0  -0.411   0.9686   0.9425   0.9818
 RZ1  O1S   O  OS    0  -0.652  -7.6856   0.1864  -1.1366
 RZ1  C2'   C  CT    0   0.683   1.8601  -0.0072   0.1868
 RZ1  O2S   O  OS    0  -0.652  -6.9698  -2.1283  -0.4453
 RZ1  C3'   C  CT    0   0.582   3.3514   0.4045   0.2152
 RZ1  N3S   N  NC2   0  -0.879  -7.5591  -0.4278   1.2632
 RZ1  C4'   C  CT    0   0.527   4.3652  -0.6235  -0.3528
 RZ1  C5'   C  CT    0   0.971   5.8034  -0.0838  -0.5731
 RZ1  HN'   H  HNH1  0   0.424  -0.8091  -0.0410   1.5038
 RZ1  H2    H  HCR6  0   0.293  -4.5053  -2.1022   0.3436
 RZ1  H3    H  HCR6  0   0.275  -2.1859  -1.3620   0.4405
 RZ1  H5    H  HCR6  0   0.279  -3.3833   2.5906  -0.7351
 RZ1  H6    H  HCR6  0   0.291  -5.7226   1.8587  -0.8151
 RZ1  H1'   H  HCH2  0   0.298   1.1262   1.9695   0.6530
 RZ1  H1'A  H  HCH2  0   0.315   1.2262   0.8881   2.0381
 RZ1  HN3S  H  HNC2  0   0.420  -7.1337  -0.9946   1.9880
 RZ1  HN3A  H  HNC2  0   0.420  -7.5989   0.5496   1.5287
 RZ1  C7    C  C     0   0.537  -1.2169   1.1761  -0.0847

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
 RZ1  C4    S     single    1.778  0.020  1.778
 RZ1  N3S   S     single    1.640  0.020  1.640
 RZ1  O1S   S     double    1.452  0.020  1.452
 RZ1  S     O2S   double    1.452  0.020  1.452
 RZ1  C1'   N'    single    1.434  0.020  1.434
 RZ1  N'    C7    single    1.350  0.020  1.350
 RZ1  N'    HN'   single    0.860  0.020  1.020
 RZ1  O'    C7    double    1.218  0.020  1.218
 RZ1  C7    C1    single    1.496  0.020  1.496
 RZ1  C1    C5    aromatic  1.392  0.020  1.392
 RZ1  C1    C3    aromatic  1.392  0.020  1.392
 RZ1  C3    C2    aromatic  1.386  0.020  1.386
 RZ1  C2    C4    aromatic  1.387  0.020  1.387
 RZ1  C2    H2    single    0.930  0.020  1.080
 RZ1  C3    H3    single    0.930  0.020  1.080
 RZ1  C6    C4    aromatic  1.389  0.020  1.389
 RZ1  C5    C6    aromatic  1.384  0.020  1.384
 RZ1  C5    H5    single    0.930  0.020  1.080
 RZ1  C6    H6    single    0.930  0.020  1.080
 RZ1  C2'   F2'1  single    1.354  0.020  1.354
 RZ1  F3'1  C3'   single    1.347  0.020  1.347
 RZ1  C4'   F4'1  single    1.341  0.020  1.341
 RZ1  C5'   F5'1  single    1.325  0.020  1.325
 RZ1  C2'   F2'2  single    1.350  0.020  1.350
 RZ1  F3'2  C3'   single    1.347  0.020  1.347
 RZ1  C4'   F4'2  single    1.343  0.020  1.343
 RZ1  C5'   F5'2  single    1.327  0.020  1.327
 RZ1  F5'3  C5'   single    1.326  0.020  1.326
 RZ1  C1'   C2'   single    1.526  0.020  1.526
 RZ1  C1'   H1'   single    0.970  0.020  1.090
 RZ1  C1'   H1'A  single    0.970  0.020  1.090
 RZ1  C3'   C2'   single    1.547  0.020  1.547
 RZ1  C3'   C4'   single    1.552  0.020  1.552
 RZ1  N3S   HN3S  single    0.890  0.020  1.040
 RZ1  N3S   HN3A  single    0.890  0.020  1.040
 RZ1  C5'   C4'   single    1.552  0.020  1.552

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
 RZ1  N3S   S    O2S   106.58  3.000
 RZ1  O2S   S    O1S   120.36  3.000
 RZ1  N3S   S    O1S   106.51  3.000
 RZ1  O2S   S    C4    107.79  3.000
 RZ1  O1S   S    C4    107.86  3.000
 RZ1  N3S   S    C4    107.07  3.000
 RZ1  HN'   N'   C1'   117.39  3.000
 RZ1  HN'   N'   C7    119.37  3.000
 RZ1  C1'   N'   C7    122.63  3.000
 RZ1  C7    C1   C5    118.16  3.000
 RZ1  C5    C1   C3    119.65  3.000
 RZ1  C7    C1   C3    122.15  3.000
 RZ1  H2    C2   C4    121.29  3.000
 RZ1  H2    C2   C3    119.62  3.000
 RZ1  C4    C2   C3    119.09  3.000
 RZ1  H3    C3   C2    118.51  3.000
 RZ1  H3    C3   C1    121.05  3.000
 RZ1  C2    C3   C1    120.41  3.000
 RZ1  C6    C4   C2    121.28  3.000
 RZ1  C6    C4   S     119.44  3.000
 RZ1  C2    C4   S     119.27  3.000
 RZ1  H5    C5   C6    119.48  3.000
 RZ1  H5    C5   C1    120.09  3.000
 RZ1  C6    C5   C1    120.43  3.000
 RZ1  H6    C6   C5    119.74  3.000
 RZ1  H6    C6   C4    121.15  3.000
 RZ1  C5    C6   C4    119.10  3.000
 RZ1  H1'A  C1'  H1'   107.79  3.000
 RZ1  H1'A  C1'  C2'   109.64  3.000
 RZ1  H1'   C1'  C2'   110.17  3.000
 RZ1  H1'A  C1'  N'    108.90  3.000
 RZ1  H1'   C1'  N'    109.99  3.000
 RZ1  C2'   C1'  N'    110.29  3.000
 RZ1  C3'   C2'  C1'   112.82  3.000
 RZ1  C3'   C2'  F2'2  108.09  3.000
 RZ1  C1'   C2'  F2'2  110.13  3.000
 RZ1  C3'   C2'  F2'1  108.73  3.000
 RZ1  C1'   C2'  F2'1  109.93  3.000
 RZ1  F2'2  C2'  F2'1  106.94  3.000
 RZ1  C4'   C3'  C2'   116.54  3.000
 RZ1  C4'   C3'  F3'2  107.46  3.000
 RZ1  C2'   C3'  F3'2  108.18  3.000
 RZ1  C4'   C3'  F3'1  108.82  3.000
 RZ1  C2'   C3'  F3'1  107.50  3.000
 RZ1  F3'2  C3'  F3'1  108.08  3.000
 RZ1  HN3A  N3S  HN3S  111.61  3.000
 RZ1  HN3A  N3S  S     114.15  3.000
 RZ1  HN3S  N3S  S     114.25  3.000
 RZ1  C5'   C4'  C3'   115.29  3.000
 RZ1  C5'   C4'  F4'2  106.95  3.000
 RZ1  C3'   C4'  F4'2  109.80  3.000
 RZ1  C5'   C4'  F4'1  107.36  3.000
 RZ1  C3'   C4'  F4'1  108.49  3.000
 RZ1  F4'2  C4'  F4'1  108.78  3.000
 RZ1  C4'   C5'  F5'3  111.27  3.000
 RZ1  C4'   C5'  F5'2  108.69  3.000
 RZ1  F5'3  C5'  F5'2  108.49  3.000
 RZ1  C4'   C5'  F5'1  111.06  3.000
 RZ1  F5'3  C5'  F5'1  108.91  3.000
 RZ1  F5'2  C5'  F5'1  108.34  3.000
 RZ1  C1    C7   O'    121.26  3.000
 RZ1  C1    C7   N'    115.34  3.000
 RZ1  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
 RZ1  CONST_01  C4    C6   C5   C1      0.00   0.0  0
 RZ1  CONST_02  C4    C2   C3   C1      0.00   0.0  0
 RZ1  CONST_03  C5    C1   C3   C2      0.00   0.0  0
 RZ1  CONST_04  C5    C6   C4   C2      0.00   0.0  0
 RZ1  CONST_05  C6    C5   C1   C3      0.00   0.0  0
 RZ1  CONST_06  C6    C4   C2   C3      0.00   0.0  0
 RZ1  CONST_07  C3    C2   C4   S     180.00   0.0  0
 RZ1  CONST_08  C5    C6   C4   S     180.00   0.0  0
 RZ1  CONST_09  C7    C1   C3   C2    180.00   0.0  0
 RZ1  CONST_10  C7    C1   C5   C6    180.00   0.0  0
 RZ1  CONST_11  H6    C6   C5   C1    180.00   0.0  0
 RZ1  CONST_12  H2    C2   C3   C1    180.00   0.0  0
 RZ1  CONST_13  H5    C5   C1   C3    180.00   0.0  0
 RZ1  CONST_14  H3    C3   C2   C4    180.00   0.0  0
 RZ1  CONST_15  C1'   N'   C7   C1    180.00   0.0  0
 RZ1  CONST_16  HN'   N'   C7   C1      0.00   0.0  0
 RZ1  CONST_17  C1'   N'   C7   O'      0.00   0.0  0
 RZ1  Var_01    C5    C1   C7   N'    150.08  30.0  2
 RZ1  Var_02    N3S   S    C4   C2     89.62  30.0  2
 RZ1  Var_03    HN3S  N3S  S    C4    -65.42  30.0  3
 RZ1  Var_04    F2'1  C2'  C1'  N'    -63.65  30.0  3
 RZ1  Var_05    C2'   C1'  N'   C7    -96.29  30.0  1
 RZ1  Var_06    F3'1  C3'  C2'  F2'1  169.93  30.0  1
 RZ1  Var_07    F4'1  C4'  C3'  F3'1  167.07  30.0  3
 RZ1  Var_08    F5'1  C5'  C4'  F4'1  170.49  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
 RZ1  plan-1  S    0.020
 RZ1  plan-1  C1   0.020
 RZ1  plan-1  C2   0.020
 RZ1  plan-1  C3   0.020
 RZ1  plan-1  C4   0.020
 RZ1  plan-1  C5   0.020
 RZ1  plan-1  C6   0.020
 RZ1  plan-1  H2   0.020
 RZ1  plan-1  H3   0.020
 RZ1  plan-1  H5   0.020
 RZ1  plan-1  H6   0.020
 RZ1  plan-1  C7   0.020
 RZ1  plan-2  N'   0.020
 RZ1  plan-2  O'   0.020
 RZ1  plan-2  C1   0.020
 RZ1  plan-2  C1'  0.020
 RZ1  plan-2  HN'  0.020
 RZ1  plan-2  C7   0.020

