# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:49:46 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide
#   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)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
 RZ7  RZ7  4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide  ligand  39  30  .  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_RZ7
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
 RZ7  S     S  S     0   1.413  -7.5828  -0.9593  -0.2553
 RZ7  N'    N  NH1   0  -0.676  -1.2250   1.0072   0.8579
 RZ7  O'    O  O     0  -0.556  -1.7352   2.2489  -0.9672
 RZ7  C1    C  CR6   0   0.322  -3.4084   0.8065  -0.1171
 RZ7  C2    C  CR16  0  -0.101  -4.8708  -1.0957   0.0939
 RZ7  C3    C  CR16  0  -0.423  -3.5991  -0.5446   0.1488
 RZ7  C4    C  CR6   0  -0.388  -5.9472  -0.2738  -0.1967
 RZ7  C5    C  CR16  0  -0.399  -4.4986   1.6102  -0.4424
 RZ7  C6    C  CR16  0  -0.113  -5.7751   1.0788  -0.4621
 RZ7  F2'1  F  F     0  -0.334   1.1700  -0.5495   1.7601
 RZ7  F3'1  F  F     0  -0.376   2.3918   1.4139  -0.8680
 RZ7  F4'1  F  F     0  -0.359   3.6567  -1.1657   1.1430
 RZ7  F5'1  F  F     0  -0.284   5.0104   1.1590  -1.0894
 RZ7  F6'1  F  F     0  -0.331   5.6767  -1.2796  -2.0177
 RZ7  F2'2  F  F     0  -0.361   0.6103  -0.5095  -0.3461
 RZ7  F3'2  F  F     0  -0.237   2.9522   1.5417   1.2416
 RZ7  F4'2  F  F     0  -0.332   3.1852  -1.1563  -0.9793
 RZ7  F5'2  F  F     0  -0.359   5.5305   0.5723   0.9393
 RZ7  F6'2  F  F     0  -0.245   6.0327  -2.0081  -0.0167
 RZ7  F6'3  F  F     0  -0.354   7.2268  -0.4030  -0.8139
 RZ7  C1'   C  CH2   0  -0.401   0.1452   1.4175   0.9489
 RZ7  O1S   O  OS    0  -0.640  -8.3926  -0.1854  -1.1833
 RZ7  C2'   C  CT    0   0.717   1.0868   0.2429   0.6677
 RZ7  O2S   O  OS    0  -0.618  -7.4459  -2.3934  -0.4619
 RZ7  C3'   C  CT    0   0.637   2.5103   0.7135   0.2750
 RZ7  N3S   N  NC2   0  -0.961  -8.1408  -0.5913   1.2516
 RZ7  C4'   C  CT    0   0.568   3.5812  -0.3912   0.0485
 RZ7  C5'   C  CT    0   0.625   5.0237   0.1357  -0.2252
 RZ7  C6'   C  CT    0   1.016   6.0077  -0.9262  -0.7849
 RZ7  HN'   H  HNH1  0   0.419  -1.5777   0.3659   1.5525
 RZ7  H2    H  HCR6  0   0.293  -5.0054  -2.1527   0.2763
 RZ7  H3    H  HCR6  0   0.244  -2.7609  -1.1916   0.3719
 RZ7  H5    H  HCR6  0   0.257  -4.3534   2.6578  -0.6680
 RZ7  H6    H  HCR6  0   0.290  -6.6187   1.7147  -0.6932
 RZ7  H1'   H  HCH2  0   0.300   0.3149   2.2229   0.2372
 RZ7  H1'A  H  HCH2  0   0.334   0.3588   1.8105   1.9433
 RZ7  HN3S  H  HNC2  0   0.418  -7.8392  -1.2483   1.9638
 RZ7  HN3A  H  HNC2  0   0.427  -9.1482  -0.4664   1.2687
 RZ7  C7    C  C     0   0.568  -2.0443   1.4176  -0.1317

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
 RZ7  C4    S     single    1.774  0.020  1.774
 RZ7  N3S   S     single    1.648  0.020  1.648
 RZ7  O1S   S     double    1.455  0.020  1.455
 RZ7  S     O2S   double    1.455  0.020  1.455
 RZ7  C1'   N'    single    1.433  0.020  1.433
 RZ7  N'    C7    single    1.349  0.020  1.349
 RZ7  N'    HN'   single    0.860  0.020  1.020
 RZ7  O'    C7    double    1.218  0.020  1.218
 RZ7  C7    C1    single    1.495  0.020  1.495
 RZ7  C1    C5    aromatic  1.393  0.020  1.393
 RZ7  C1    C3    aromatic  1.390  0.020  1.390
 RZ7  C3    C2    aromatic  1.387  0.020  1.387
 RZ7  C2    C4    aromatic  1.385  0.020  1.385
 RZ7  C2    H2    single    0.930  0.020  1.080
 RZ7  C3    H3    single    0.930  0.020  1.080
 RZ7  C6    C4    aromatic  1.389  0.020  1.389
 RZ7  C5    C6    aromatic  1.383  0.020  1.383
 RZ7  C5    H5    single    0.930  0.020  1.080
 RZ7  C6    H6    single    0.930  0.020  1.080
 RZ7  C2'   F2'1  single    1.352  0.020  1.352
 RZ7  F3'1  C3'   single    1.346  0.020  1.346
 RZ7  C4'   F4'1  single    1.343  0.020  1.343
 RZ7  F5'1  C5'   single    1.339  0.020  1.339
 RZ7  C6'   F6'1  single    1.325  0.020  1.325
 RZ7  C2'   F2'2  single    1.349  0.020  1.349
 RZ7  F3'2  C3'   single    1.347  0.020  1.347
 RZ7  C4'   F4'2  single    1.341  0.020  1.341
 RZ7  C5'   F5'2  single    1.343  0.020  1.343
 RZ7  C6'   F6'2  single    1.327  0.020  1.327
 RZ7  F6'3  C6'   single    1.327  0.020  1.327
 RZ7  C1'   C2'   single    1.531  0.020  1.531
 RZ7  C1'   H1'   single    0.970  0.020  1.090
 RZ7  C1'   H1'A  single    0.970  0.020  1.090
 RZ7  C3'   C2'   single    1.550  0.020  1.550
 RZ7  C3'   C4'   single    1.555  0.020  1.555
 RZ7  N3S   HN3S  single    0.890  0.020  1.040
 RZ7  N3S   HN3A  single    0.890  0.020  1.040
 RZ7  C5'   C4'   single    1.560  0.020  1.560
 RZ7  C5'   C6'   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
 RZ7  N3S   S    O2S   112.43  3.000
 RZ7  O2S   S    O1S   119.08  3.000
 RZ7  N3S   S    O1S   106.02  3.000
 RZ7  O2S   S    C4    107.38  3.000
 RZ7  O1S   S    C4    109.19  3.000
 RZ7  N3S   S    C4    101.28  3.000
 RZ7  HN'   N'   C1'   118.19  3.000
 RZ7  HN'   N'   C7    119.09  3.000
 RZ7  C1'   N'   C7    122.70  3.000
 RZ7  C7    C1   C5    118.43  3.000
 RZ7  C5    C1   C3    119.87  3.000
 RZ7  C7    C1   C3    121.62  3.000
 RZ7  H2    C2   C4    121.25  3.000
 RZ7  H2    C2   C3    119.74  3.000
 RZ7  C4    C2   C3    119.01  3.000
 RZ7  H3    C3   C2    118.74  3.000
 RZ7  H3    C3   C1    120.95  3.000
 RZ7  C2    C3   C1    120.29  3.000
 RZ7  C6    C4   C2    121.44  3.000
 RZ7  C6    C4   S     118.95  3.000
 RZ7  C2    C4   S     119.60  3.000
 RZ7  H5    C5   C6    119.55  3.000
 RZ7  H5    C5   C1    120.17  3.000
 RZ7  C6    C5   C1    120.27  3.000
 RZ7  H6    C6   C5    119.82  3.000
 RZ7  H6    C6   C4    121.11  3.000
 RZ7  C5    C6   C4    119.07  3.000
 RZ7  H1'A  C1'  H1'   107.41  3.000
 RZ7  H1'A  C1'  C2'   108.87  3.000
 RZ7  H1'   C1'  C2'   110.59  3.000
 RZ7  H1'A  C1'  N'    110.39  3.000
 RZ7  H1'   C1'  N'    108.63  3.000
 RZ7  C2'   C1'  N'    110.89  3.000
 RZ7  C3'   C2'  C1'   112.23  3.000
 RZ7  C3'   C2'  F2'2  107.65  3.000
 RZ7  C1'   C2'  F2'2  110.39  3.000
 RZ7  C3'   C2'  F2'1  109.03  3.000
 RZ7  C1'   C2'  F2'1  109.81  3.000
 RZ7  F2'2  C2'  F2'1  107.58  3.000
 RZ7  C4'   C3'  C2'   116.98  3.000
 RZ7  C4'   C3'  F3'2  108.38  3.000
 RZ7  C2'   C3'  F3'2  107.82  3.000
 RZ7  C4'   C3'  F3'1  107.86  3.000
 RZ7  C2'   C3'  F3'1  107.00  3.000
 RZ7  F3'2  C3'  F3'1  108.56  3.000
 RZ7  HN3A  N3S  HN3S  111.26  3.000
 RZ7  HN3A  N3S  S     112.25  3.000
 RZ7  HN3S  N3S  S     113.35  3.000
 RZ7  C5'   C4'  C3'   114.98  3.000
 RZ7  C5'   C4'  F4'2  109.34  3.000
 RZ7  C3'   C4'  F4'2  108.27  3.000
 RZ7  C5'   C4'  F4'1  106.61  3.000
 RZ7  C3'   C4'  F4'1  109.25  3.000
 RZ7  F4'2  C4'  F4'1  108.19  3.000
 RZ7  C6'   C5'  C4'   114.73  3.000
 RZ7  C6'   C5'  F5'2  107.21  3.000
 RZ7  C4'   C5'  F5'2  107.86  3.000
 RZ7  C6'   C5'  F5'1  107.24  3.000
 RZ7  C4'   C5'  F5'1  111.23  3.000
 RZ7  F5'2  C5'  F5'1  108.35  3.000
 RZ7  C5'   C6'  F6'3  108.70  3.000
 RZ7  C5'   C6'  F6'2  111.16  3.000
 RZ7  F6'3  C6'  F6'2  108.47  3.000
 RZ7  C5'   C6'  F6'1  111.08  3.000
 RZ7  F6'3  C6'  F6'1  108.32  3.000
 RZ7  F6'2  C6'  F6'1  109.03  3.000
 RZ7  C1    C7   O'    121.14  3.000
 RZ7  C1    C7   N'    115.01  3.000
 RZ7  O'    C7   N'    123.82  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
 RZ7  CONST_01  C4    C6   C5   C1       0.00   0.0  0
 RZ7  CONST_02  C4    C2   C3   C1       0.00   0.0  0
 RZ7  CONST_03  C5    C1   C3   C2       0.00   0.0  0
 RZ7  CONST_04  C5    C6   C4   C2       0.00   0.0  0
 RZ7  CONST_05  C6    C5   C1   C3       0.00   0.0  0
 RZ7  CONST_06  C6    C4   C2   C3       0.00   0.0  0
 RZ7  CONST_07  C3    C2   C4   S      180.00   0.0  0
 RZ7  CONST_08  C5    C6   C4   S      180.00   0.0  0
 RZ7  CONST_09  C7    C1   C3   C2     180.00   0.0  0
 RZ7  CONST_10  C7    C1   C5   C6     180.00   0.0  0
 RZ7  CONST_11  H6    C6   C5   C1     180.00   0.0  0
 RZ7  CONST_12  H2    C2   C3   C1     180.00   0.0  0
 RZ7  CONST_13  H5    C5   C1   C3     180.00   0.0  0
 RZ7  CONST_14  H3    C3   C2   C4     180.00   0.0  0
 RZ7  CONST_15  C1'   N'   C7   C1     180.00   0.0  0
 RZ7  CONST_16  HN'   N'   C7   C1       0.00   0.0  0
 RZ7  CONST_17  C1'   N'   C7   O'       0.00   0.0  0
 RZ7  Var_01    C5    C1   C7   N'     141.20  30.0  2
 RZ7  Var_02    N3S   S    C4   C2      97.22  30.0  2
 RZ7  Var_03    HN3S  N3S  S    C4     -82.05  30.0  3
 RZ7  Var_04    F2'1  C2'  C1'  N'     -78.28  30.0  3
 RZ7  Var_05    C2'   C1'  N'   C7    -110.82  30.0  1
 RZ7  Var_06    F3'1  C3'  C2'  F2'1   175.55  30.0  1
 RZ7  Var_07    F4'1  C4'  C3'  F3'1  -175.83  30.0  3
 RZ7  Var_08    F5'1  C5'  C4'  F4'1  -165.17  30.0  1
 RZ7  Var_09    F6'1  C6'  C5'  F5'1   -55.41  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
 RZ7  plan-1  S    0.020
 RZ7  plan-1  C1   0.020
 RZ7  plan-1  C2   0.020
 RZ7  plan-1  C3   0.020
 RZ7  plan-1  C4   0.020
 RZ7  plan-1  C5   0.020
 RZ7  plan-1  C6   0.020
 RZ7  plan-1  H2   0.020
 RZ7  plan-1  H3   0.020
 RZ7  plan-1  H5   0.020
 RZ7  plan-1  H6   0.020
 RZ7  plan-1  C7   0.020
 RZ7  plan-2  N'   0.020
 RZ7  plan-2  O'   0.020
 RZ7  plan-2  C1   0.020
 RZ7  plan-2  C1'  0.020
 RZ7  plan-2  HN'  0.020
 RZ7  plan-2  C7   0.020

