# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:47:44 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-hexyl-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O
#
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
 RZ8  RZ8  N-hexyl-4-sulfamoylbenzamide  ligand  39  19  .  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_RZ8
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
 RZ8  S     S  S     0   1.365  -4.8601   0.8068  -0.1441
 RZ8  N'    N  NH1   0  -0.652   1.7478  -0.6326  -0.0057
 RZ8  O'    O  O     0  -0.486   0.8701  -2.6056   0.6412
 RZ8  C1    C  CR6   0  -0.020  -0.6451  -0.8484   0.1538
 RZ8  C2    C  CR16  0  -0.222  -2.9907  -1.1927  -0.2842
 RZ8  C3    C  CR16  0  -0.257  -1.7025  -1.6909  -0.1729
 RZ8  C4    C  CR6   0  -0.205  -3.2158   0.1527  -0.0352
 RZ8  C5    C  CR16  0  -0.278  -0.8923   0.5018   0.3953
 RZ8  C6    C  CR16  0  -0.206  -2.1778   1.0070   0.3080
 RZ8  C1'   C  CH2   0  -0.236   3.1323  -1.0495   0.1002
 RZ8  O1S   O  OS    0  -0.663  -4.8014   2.1907  -0.5900
 RZ8  C2'   C  CH2   0  -0.473   4.0625   0.1347  -0.1060
 RZ8  O2S   O  OS    0  -0.648  -5.6608  -0.1353  -0.9130
 RZ8  C3'   C  CH2   0  -0.416   5.5253  -0.2487   0.0723
 RZ8  N3S   N  NC2   0  -0.888  -5.2799   0.8604   1.4502
 RZ8  C4'   C  CH2   0  -0.406   6.4735   0.9238  -0.1454
 RZ8  C5'   C  CH2   0  -0.420   7.9353   0.5627   0.0857
 RZ8  C6'   C  CH3   0  -0.661   8.8768   1.7409  -0.1225
 RZ8  HN'   H  HNH1  0   0.409   1.5613   0.2603  -0.4331
 RZ8  H2    H  HCR6  0   0.288  -3.8015  -1.8538  -0.5576
 RZ8  H3    H  HCR6  0   0.275  -1.5237  -2.7423  -0.3520
 RZ8  H5    H  HCR6  0   0.275  -0.0921   1.1721   0.6803
 RZ8  H6    H  HCR6  0   0.291  -2.3575   2.0541   0.5103
 RZ8  H1'   H  HCH2  0   0.237   3.3000  -1.4847   1.0879
 RZ8  H1'A  H  HCH2  0   0.234   3.3512  -1.8307  -0.6345
 RZ8  H2'   H  HCH2  0   0.230   3.9101   0.5483  -1.1083
 RZ8  H2'A  H  HCH2  0   0.230   3.8041   0.9262   0.6044
 RZ8  H3'   H  HCH2  0   0.215   5.6738  -0.6507   1.0801
 RZ8  H3'A  H  HCH2  0   0.216   5.7811  -1.0576  -0.6201
 RZ8  HN3S  H  HNC2  0   0.418  -5.5077  -0.0520   1.8321
 RZ8  HN3A  H  HNC2  0   0.422  -6.0390   1.5143   1.6168
 RZ8  H4'   H  HCH2  0   0.210   6.3490   1.3077  -1.1637
 RZ8  H4'A  H  HCH2  0   0.209   6.1936   1.7448   0.5240
 RZ8  H5'   H  HCH2  0   0.211   8.0544   0.1766   1.1028
 RZ8  H5'A  H  HCH2  0   0.211   8.2173  -0.2561  -0.5834
 RZ8  H6'   H  HCH3  0   0.226   9.9150   1.4604   0.0589
 RZ8  H6'A  H  HCH3  0   0.216   8.8115   2.1252  -1.1422
 RZ8  H6'B  H  HCH3  0   0.216   8.6331   2.5627   0.5536
 RZ8  C7    C  C     0   0.535   0.7244  -1.4444   0.2844

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
 RZ8  C4   S     single    1.773  0.020  1.773
 RZ8  N3S  S     single    1.650  0.020  1.650
 RZ8  O1S  S     double    1.455  0.020  1.455
 RZ8  S    O2S   double    1.456  0.020  1.456
 RZ8  C1'  N'    single    1.450  0.020  1.450
 RZ8  N'   C7    single    1.338  0.020  1.338
 RZ8  N'   HN'   single    0.860  0.020  1.020
 RZ8  O'   C7    double    1.223  0.020  1.223
 RZ8  C7   C1    single    1.499  0.020  1.499
 RZ8  C1   C3    aromatic  1.391  0.020  1.391
 RZ8  C1   C5    aromatic  1.394  0.020  1.394
 RZ8  C3   C2    aromatic  1.386  0.020  1.386
 RZ8  C2   C4    aromatic  1.387  0.020  1.387
 RZ8  C2   H2    single    0.930  0.020  1.080
 RZ8  C3   H3    single    0.930  0.020  1.080
 RZ8  C6   C4    aromatic  1.387  0.020  1.387
 RZ8  C5   C6    aromatic  1.384  0.020  1.384
 RZ8  C5   H5    single    0.930  0.020  1.080
 RZ8  C6   H6    single    0.930  0.020  1.080
 RZ8  C1'  C2'   single    1.520  0.020  1.520
 RZ8  C1'  H1'   single    0.970  0.020  1.090
 RZ8  C1'  H1'A  single    0.970  0.020  1.090
 RZ8  C2'  C3'   single    1.523  0.020  1.523
 RZ8  C2'  H2'   single    0.970  0.020  1.090
 RZ8  C2'  H2'A  single    0.970  0.020  1.090
 RZ8  C4'  C3'   single    1.524  0.020  1.524
 RZ8  C3'  H3'   single    0.970  0.020  1.090
 RZ8  C3'  H3'A  single    0.970  0.020  1.090
 RZ8  N3S  HN3S  single    0.890  0.020  1.040
 RZ8  N3S  HN3A  single    0.890  0.020  1.040
 RZ8  C4'  C5'   single    1.523  0.020  1.523
 RZ8  C4'  H4'   single    0.970  0.020  1.090
 RZ8  C4'  H4'A  single    0.970  0.020  1.090
 RZ8  C6'  C5'   single    1.522  0.020  1.522
 RZ8  C5'  H5'   single    0.970  0.020  1.090
 RZ8  C5'  H5'A  single    0.970  0.020  1.090
 RZ8  C6'  H6'   single    0.970  0.020  1.090
 RZ8  C6'  H6'A  single    0.970  0.020  1.090
 RZ8  C6'  H6'B  single    0.970  0.020  1.090

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
 RZ8  N3S   S    O2S   113.05  3.000
 RZ8  O2S   S    O1S   118.40  3.000
 RZ8  N3S   S    O1S   105.99  3.000
 RZ8  O2S   S    C4    107.69  3.000
 RZ8  O1S   S    C4    109.41  3.000
 RZ8  N3S   S    C4    100.87  3.000
 RZ8  HN'   N'   C1'   117.56  3.000
 RZ8  HN'   N'   C7    119.22  3.000
 RZ8  C1'   N'   C7    122.69  3.000
 RZ8  C7    C1   C5    122.14  3.000
 RZ8  C5    C1   C3    119.52  3.000
 RZ8  C7    C1   C3    118.30  3.000
 RZ8  H2    C2   C4    121.12  3.000
 RZ8  H2    C2   C3    119.84  3.000
 RZ8  C4    C2   C3    119.04  3.000
 RZ8  H3    C3   C2    119.34  3.000
 RZ8  H3    C3   C1    120.14  3.000
 RZ8  C2    C3   C1    120.52  3.000
 RZ8  C6    C4   C2    121.36  3.000
 RZ8  C6    C4   S     118.81  3.000
 RZ8  C2    C4   S     119.83  3.000
 RZ8  H5    C5   C6    118.51  3.000
 RZ8  H5    C5   C1    120.97  3.000
 RZ8  C6    C5   C1    120.49  3.000
 RZ8  H6    C6   C5    119.73  3.000
 RZ8  H6    C6   C4    121.21  3.000
 RZ8  C5    C6   C4    119.06  3.000
 RZ8  H1'A  C1'  H1'   106.97  3.000
 RZ8  H1'A  C1'  C2'   110.04  3.000
 RZ8  H1'   C1'  C2'   109.83  3.000
 RZ8  H1'A  C1'  N'    110.32  3.000
 RZ8  H1'   C1'  N'    109.10  3.000
 RZ8  C2'   C1'  N'    110.51  3.000
 RZ8  H2'A  C2'  H2'   106.75  3.000
 RZ8  H2'A  C2'  C3'   109.44  3.000
 RZ8  H2'   C2'  C3'   109.64  3.000
 RZ8  H2'A  C2'  C1'   109.32  3.000
 RZ8  H2'   C2'  C1'   109.47  3.000
 RZ8  C3'   C2'  C1'   112.07  3.000
 RZ8  H3'A  C3'  H3'   106.21  3.000
 RZ8  H3'A  C3'  C4'   109.43  3.000
 RZ8  H3'   C3'  C4'   109.24  3.000
 RZ8  H3'A  C3'  C2'   109.66  3.000
 RZ8  H3'   C3'  C2'   109.30  3.000
 RZ8  C4'   C3'  C2'   112.79  3.000
 RZ8  HN3A  N3S  HN3S  110.45  3.000
 RZ8  HN3A  N3S  S     111.69  3.000
 RZ8  HN3S  N3S  S     113.05  3.000
 RZ8  H4'A  C4'  H4'   106.04  3.000
 RZ8  H4'A  C4'  C5'   109.27  3.000
 RZ8  H4'   C4'  C5'   109.46  3.000
 RZ8  H4'A  C4'  C3'   109.29  3.000
 RZ8  H4'   C4'  C3'   109.38  3.000
 RZ8  C5'   C4'  C3'   113.15  3.000
 RZ8  H5'A  C5'  H5'   106.04  3.000
 RZ8  H5'A  C5'  C6'   109.64  3.000
 RZ8  H5'   C5'  C6'   109.44  3.000
 RZ8  H5'A  C5'  C4'   109.38  3.000
 RZ8  H5'   C5'  C4'   109.22  3.000
 RZ8  C6'   C5'  C4'   112.91  3.000
 RZ8  H6'B  C6'  H6'A  107.47  3.000
 RZ8  H6'B  C6'  H6'   107.65  3.000
 RZ8  H6'A  C6'  H6'   107.63  3.000
 RZ8  H6'B  C6'  C5'   111.09  3.000
 RZ8  H6'A  C6'  C5'   111.30  3.000
 RZ8  H6'   C6'  C5'   111.52  3.000
 RZ8  C1    C7   O'    120.77  3.000
 RZ8  C1    C7   N'    116.01  3.000
 RZ8  O'    C7   N'    123.22  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
 RZ8  CONST_01  C4    C2   C3   C1      0.00   0.0  0
 RZ8  CONST_02  C4    C6   C5   C1      0.00   0.0  0
 RZ8  CONST_03  C5    C1   C3   C2      0.00   0.0  0
 RZ8  CONST_04  C5    C6   C4   C2      0.00   0.0  0
 RZ8  CONST_05  C6    C5   C1   C3      0.00   0.0  0
 RZ8  CONST_06  C6    C4   C2   C3      0.00   0.0  0
 RZ8  CONST_07  C3    C2   C4   S     180.00   0.0  0
 RZ8  CONST_08  C5    C6   C4   S     180.00   0.0  0
 RZ8  CONST_09  C7    C1   C3   C2    180.00   0.0  0
 RZ8  CONST_10  C7    C1   C5   C6    180.00   0.0  0
 RZ8  CONST_11  H2    C2   C3   C1    180.00   0.0  0
 RZ8  CONST_12  H6    C6   C5   C1    180.00   0.0  0
 RZ8  CONST_13  H5    C5   C1   C3    180.00   0.0  0
 RZ8  CONST_14  H3    C3   C2   C4    180.00   0.0  0
 RZ8  CONST_15  C1'   N'   C7   C1    180.00   0.0  0
 RZ8  CONST_16  HN'   N'   C7   C1      0.00   0.0  0
 RZ8  CONST_17  C1'   N'   C7   O'      0.00   0.0  0
 RZ8  Var_01    C3    C1   C7   N'    150.71  30.0  2
 RZ8  Var_02    N3S   S    C4   C2    100.32  30.0  2
 RZ8  Var_03    HN3S  N3S  S    C4    -75.88  30.0  3
 RZ8  Var_04    C3'   C2'  C1'  N'    176.92  30.0  3
 RZ8  Var_05    C2'   C1'  N'   C7   -172.17  30.0  1
 RZ8  Var_06    C4'   C3'  C2'  C1'   179.40  30.0  3
 RZ8  Var_07    C5'   C4'  C3'  C2'   177.69  30.0  1
 RZ8  Var_08    C6'   C5'  C4'  C3'  -179.54  30.0  3
 RZ8  Var_09    H6'   C6'  C5'  C4'   179.39  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
 RZ8  plan-1  S    0.020
 RZ8  plan-1  C1   0.020
 RZ8  plan-1  C2   0.020
 RZ8  plan-1  C3   0.020
 RZ8  plan-1  C4   0.020
 RZ8  plan-1  C5   0.020
 RZ8  plan-1  C6   0.020
 RZ8  plan-1  H2   0.020
 RZ8  plan-1  H3   0.020
 RZ8  plan-1  H5   0.020
 RZ8  plan-1  H6   0.020
 RZ8  plan-1  C7   0.020
 RZ8  plan-2  N'   0.020
 RZ8  plan-2  O'   0.020
 RZ8  plan-2  C1   0.020
 RZ8  plan-2  C1'  0.020
 RZ8  plan-2  HN'  0.020
 RZ8  plan-2  C7   0.020

