# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:30:48 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-pentyl-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCNC(=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
 RZ5  RZ5  N-pentyl-4-sulfamoylbenzamide  ligand  36  18  .  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_RZ5
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
 RZ5  S     S  S     0   1.365  -4.4305  -0.6582  -0.1473
 RZ5  N'    N  NH1   0  -0.652   2.2455   0.3986   0.0536
 RZ5  O'    O  O     0  -0.486   1.4824   2.4242   0.6810
 RZ5  C1    C  CR6   0  -0.021  -0.1315   0.7550   0.1986
 RZ5  C2    C  CR16  0  -0.204  -1.7694  -1.0094   0.3349
 RZ5  C3    C  CR16  0  -0.279  -0.4578  -0.5795   0.4347
 RZ5  C4    C  CR6   0  -0.205  -2.7540  -0.0958  -0.0135
 RZ5  C5    C  CR16  0  -0.257  -1.1362   1.6581  -0.1319
 RZ5  C6    C  CR16  0  -0.223  -2.4503   1.2354  -0.2543
 RZ5  C1'   C  CH2   0  -0.236   3.6507   0.7425   0.1484
 RZ5  O1S   O  OS    0  -0.648  -5.1780   0.3542  -0.8792
 RZ5  C2'   C  CH2   0  -0.474   4.5169  -0.4842  -0.0846
 RZ5  O2S   O  OS    0  -0.663  -4.4377  -2.0260  -0.6439
 RZ5  C3'   C  CH2   0  -0.411   6.0006  -0.1679   0.0439
 RZ5  N3S   N  NC2   0  -0.888  -4.8605  -0.7495   1.4423
 RZ5  C4'   C  CH2   0  -0.419   6.8887  -1.3808  -0.2051
 RZ5  C5'   C  CH3   0  -0.663   8.3699  -1.0656  -0.0528
 RZ5  HN'   H  HNH1  0   0.409   2.0093  -0.4852  -0.3679
 RZ5  H2    H  HCR6  0   0.291  -2.0104  -2.0449   0.5334
 RZ5  H3    H  HCR6  0   0.275   0.3007  -1.2957   0.7224
 RZ5  H5    H  HCR6  0   0.275  -0.8955   2.6975  -0.3073
 RZ5  H6    H  HCR6  0   0.288  -3.2199   1.9429  -0.5307
 RZ5  H1'   H  HCH2  0   0.234   3.8999   1.5197  -0.5811
 RZ5  H1'A  H  HCH2  0   0.237   3.8528   1.1582   1.1381
 RZ5  H2'   H  HCH2  0   0.230   4.2452  -1.2641   0.6336
 RZ5  H2'A  H  HCH2  0   0.229   4.3137  -0.8888  -1.0817
 RZ5  H3'   H  HCH2  0   0.215   6.2681   0.6283  -0.6590
 RZ5  H3'A  H  HCH2  0   0.215   6.2021   0.2281   1.0449
 RZ5  HN3S  H  HNC2  0   0.418  -5.0626   0.1571   1.8516
 RZ5  HN3A  H  HNC2  0   0.422  -5.6390  -1.3858   1.5855
 RZ5  H4'   H  HCH2  0   0.213   6.6108  -2.1804   0.4884
 RZ5  H4'A  H  HCH2  0   0.213   6.6966  -1.7696  -1.2096
 RZ5  H5'   H  HCH3  0   0.217   8.5969  -0.7188   0.9569
 RZ5  H5'A  H  HCH3  0   0.227   8.9880  -1.9425  -0.2481
 RZ5  H5'B  H  HCH3  0   0.217   8.6802  -0.2819  -0.7465
 RZ5  C7    C  C     0   0.536   1.2697   1.2707   0.3330

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
 RZ5  C4   S     single    1.773  0.020  1.773
 RZ5  N3S  S     single    1.649  0.020  1.649
 RZ5  O1S  S     double    1.456  0.020  1.456
 RZ5  S    O2S   double    1.455  0.020  1.455
 RZ5  C1'  N'    single    1.450  0.020  1.450
 RZ5  N'   C7    single    1.338  0.020  1.338
 RZ5  N'   HN'   single    0.860  0.020  1.020
 RZ5  O'   C7    double    1.224  0.020  1.224
 RZ5  C7   C1    single    1.499  0.020  1.499
 RZ5  C1   C5    aromatic  1.391  0.020  1.391
 RZ5  C1   C3    aromatic  1.394  0.020  1.394
 RZ5  C3   C2    aromatic  1.384  0.020  1.384
 RZ5  C2   C4    aromatic  1.388  0.020  1.388
 RZ5  C2   H2    single    0.930  0.020  1.080
 RZ5  C3   H3    single    0.930  0.020  1.080
 RZ5  C6   C4    aromatic  1.387  0.020  1.387
 RZ5  C5   C6    aromatic  1.386  0.020  1.386
 RZ5  C5   H5    single    0.930  0.020  1.080
 RZ5  C6   H6    single    0.930  0.020  1.080
 RZ5  C1'  C2'   single    1.520  0.020  1.520
 RZ5  C1'  H1'   single    0.970  0.020  1.090
 RZ5  C1'  H1'A  single    0.970  0.020  1.090
 RZ5  C3'  C2'   single    1.522  0.020  1.522
 RZ5  C2'  H2'   single    0.970  0.020  1.090
 RZ5  C2'  H2'A  single    0.970  0.020  1.090
 RZ5  C3'  C4'   single    1.524  0.020  1.524
 RZ5  C3'  H3'   single    0.970  0.020  1.090
 RZ5  C3'  H3'A  single    0.970  0.020  1.090
 RZ5  N3S  HN3S  single    0.890  0.020  1.040
 RZ5  N3S  HN3A  single    0.890  0.020  1.040
 RZ5  C5'  C4'   single    1.522  0.020  1.522
 RZ5  C4'  H4'   single    0.970  0.020  1.090
 RZ5  C4'  H4'A  single    0.970  0.020  1.090
 RZ5  C5'  H5'   single    0.970  0.020  1.090
 RZ5  C5'  H5'A  single    0.970  0.020  1.090
 RZ5  C5'  H5'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
 RZ5  N3S   S    O2S   106.00  3.000
 RZ5  O2S   S    O1S   118.66  3.000
 RZ5  N3S   S    O1S   112.90  3.000
 RZ5  O2S   S    C4    109.18  3.000
 RZ5  O1S   S    C4    107.63  3.000
 RZ5  N3S   S    C4    101.03  3.000
 RZ5  HN'   N'   C1'   117.57  3.000
 RZ5  HN'   N'   C7    119.22  3.000
 RZ5  C1'   N'   C7    122.58  3.000
 RZ5  C7    C1   C5    118.24  3.000
 RZ5  C5    C1   C3    119.52  3.000
 RZ5  C7    C1   C3    122.20  3.000
 RZ5  H2    C2   C4    121.21  3.000
 RZ5  H2    C2   C3    119.70  3.000
 RZ5  C4    C2   C3    119.08  3.000
 RZ5  H3    C3   C2    118.55  3.000
 RZ5  H3    C3   C1    120.97  3.000
 RZ5  C2    C3   C1    120.47  3.000
 RZ5  C6    C4   C2    121.35  3.000
 RZ5  C6    C4   S     119.90  3.000
 RZ5  C2    C4   S     118.75  3.000
 RZ5  H5    C5   C6    119.34  3.000
 RZ5  H5    C5   C1    120.13  3.000
 RZ5  C6    C5   C1    120.53  3.000
 RZ5  H6    C6   C5    119.86  3.000
 RZ5  H6    C6   C4    121.11  3.000
 RZ5  C5    C6   C4    119.03  3.000
 RZ5  H1'A  C1'  H1'   106.95  3.000
 RZ5  H1'A  C1'  C2'   109.92  3.000
 RZ5  H1'   C1'  C2'   109.94  3.000
 RZ5  H1'A  C1'  N'    109.20  3.000
 RZ5  H1'   C1'  N'    110.21  3.000
 RZ5  C2'   C1'  N'    110.55  3.000
 RZ5  H2'A  C2'  H2'   106.75  3.000
 RZ5  H2'A  C2'  C3'   109.55  3.000
 RZ5  H2'   C2'  C3'   109.55  3.000
 RZ5  H2'A  C2'  C1'   109.39  3.000
 RZ5  H2'   C2'  C1'   109.45  3.000
 RZ5  C3'   C2'  C1'   112.01  3.000
 RZ5  H3'A  C3'  H3'   106.19  3.000
 RZ5  H3'A  C3'  C4'   109.26  3.000
 RZ5  H3'   C3'  C4'   109.35  3.000
 RZ5  H3'A  C3'  C2'   109.37  3.000
 RZ5  H3'   C3'  C2'   109.56  3.000
 RZ5  C4'   C3'  C2'   112.88  3.000
 RZ5  HN3A  N3S  HN3S  110.50  3.000
 RZ5  HN3A  N3S  S     111.74  3.000
 RZ5  HN3S  N3S  S     113.02  3.000
 RZ5  H4'A  C4'  H4'   106.11  3.000
 RZ5  H4'A  C4'  C5'   109.65  3.000
 RZ5  H4'   C4'  C5'   109.57  3.000
 RZ5  H4'A  C4'  C3'   109.31  3.000
 RZ5  H4'   C4'  C3'   109.27  3.000
 RZ5  C5'   C4'  C3'   112.71  3.000
 RZ5  H5'B  C5'  H5'A  107.60  3.000
 RZ5  H5'B  C5'  H5'   107.49  3.000
 RZ5  H5'A  C5'  H5'   107.66  3.000
 RZ5  H5'B  C5'  C4'   111.20  3.000
 RZ5  H5'A  C5'  C4'   111.54  3.000
 RZ5  H5'   C5'  C4'   111.15  3.000
 RZ5  C1    C7   O'    120.82  3.000
 RZ5  C1    C7   N'    116.02  3.000
 RZ5  O'    C7   N'    123.16  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
 RZ5  CONST_01  C4    C6   C5   C1      0.00   0.0  0
 RZ5  CONST_02  C4    C2   C3   C1      0.00   0.0  0
 RZ5  CONST_03  C5    C1   C3   C2      0.00   0.0  0
 RZ5  CONST_04  C5    C6   C4   C2      0.00   0.0  0
 RZ5  CONST_05  C6    C5   C1   C3      0.00   0.0  0
 RZ5  CONST_06  C6    C4   C2   C3      0.00   0.0  0
 RZ5  CONST_07  C3    C2   C4   S     180.00   0.0  0
 RZ5  CONST_08  C5    C6   C4   S     180.00   0.0  0
 RZ5  CONST_09  C7    C1   C3   C2    180.00   0.0  0
 RZ5  CONST_10  C7    C1   C5   C6    180.00   0.0  0
 RZ5  CONST_11  H6    C6   C5   C1    180.00   0.0  0
 RZ5  CONST_12  H2    C2   C3   C1    180.00   0.0  0
 RZ5  CONST_13  H5    C5   C1   C3    180.00   0.0  0
 RZ5  CONST_14  H3    C3   C2   C4    180.00   0.0  0
 RZ5  CONST_15  C1'   N'   C7   C1    180.00   0.0  0
 RZ5  CONST_16  HN'   N'   C7   C1      0.00   0.0  0
 RZ5  CONST_17  C1'   N'   C7   O'      0.00   0.0  0
 RZ5  Var_01    C5    C1   C7   N'   -151.05  30.0  2
 RZ5  Var_02    N3S   S    C4   C2     77.56  30.0  2
 RZ5  Var_03    HN3S  N3S  S    C4     77.19  30.0  3
 RZ5  Var_04    C3'   C2'  C1'  N'   -178.49  30.0  3
 RZ5  Var_05    C2'   C1'  N'   C7    174.00  30.0  1
 RZ5  Var_06    C4'   C3'  C2'  C1'  -179.21  30.0  1
 RZ5  Var_07    C5'   C4'  C3'  C2'  -179.04  30.0  3
 RZ5  Var_08    H5'   C5'  C4'  C3'    60.61  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
 RZ5  plan-1  S    0.020
 RZ5  plan-1  C1   0.020
 RZ5  plan-1  C2   0.020
 RZ5  plan-1  C3   0.020
 RZ5  plan-1  C4   0.020
 RZ5  plan-1  C5   0.020
 RZ5  plan-1  C6   0.020
 RZ5  plan-1  H2   0.020
 RZ5  plan-1  H3   0.020
 RZ5  plan-1  H5   0.020
 RZ5  plan-1  H6   0.020
 RZ5  plan-1  C7   0.020
 RZ5  plan-2  N'   0.020
 RZ5  plan-2  O'   0.020
 RZ5  plan-2  C1   0.020
 RZ5  plan-2  C1'  0.020
 RZ5  plan-2  HN'  0.020
 RZ5  plan-2  C7   0.020

