# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:49:29 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-butyl-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=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
 RZ0  RZ0  N-butyl-4-sulfamoylbenzamide  ligand  33  17  .  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_RZ0
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
 RZ0  S     S  S     0   1.366  -4.0350  -0.4179   0.0096
 RZ0  N'    N  NH1   0  -0.653   2.6950   0.3062   0.0298
 RZ0  O'    O  O     0  -0.486   2.0454   2.3565  -0.6431
 RZ0  C1    C  CR6   0  -0.021   0.3407   0.7759  -0.1755
 RZ0  C2    C  CR16  0  -0.206  -1.3733  -0.9150  -0.3126
 RZ0  C3    C  CR16  0  -0.280  -0.0398  -0.5501  -0.3744
 RZ0  C4    C  CR6   0  -0.202  -2.3271   0.0572  -0.0479
 RZ0  C5    C  CR16  0  -0.256  -0.6327   1.7372   0.0754
 RZ0  C6    C  CR16  0  -0.224  -1.9705   1.3827   0.1480
 RZ0  C1'   C  CH2   0  -0.237   4.1174   0.5727  -0.0558
 RZ0  O1S   O  OS    0  -0.647  -4.8307   0.7933  -0.1257
 RZ0  C2'   C  CH2   0  -0.466   4.9118  -0.7075   0.1433
 RZ0  O2S   O  OS    0  -0.663  -4.2543  -1.5095  -0.9274
 RZ0  C3'   C  CH2   0  -0.423   6.4114  -0.4793   0.0087
 RZ0  N3S   N  NC2   0  -0.888  -4.1393  -1.0850   1.5129
 RZ0  C4'   C  CH3   0  -0.661   7.2144  -1.7565   0.2092
 RZ0  HN'   H  HNH1  0   0.408   2.4097  -0.5529   0.4718
 RZ0  H2    H  HCR6  0   0.291  -1.6559  -1.9448  -0.4833
 RZ0  H3    H  HCR6  0   0.274   0.6924  -1.3109  -0.6100
 RZ0  H5    H  HCR6  0   0.274  -0.3499   2.7712   0.2177
 RZ0  H6    H  HCR6  0   0.288  -2.7175   2.1387   0.3459
 RZ0  H1'   H  HCH2  0   0.237   4.3410   1.0002  -1.0356
 RZ0  H1'A  H  HCH2  0   0.233   4.4110   1.3171   0.6912
 RZ0  H2'   H  HCH2  0   0.228   4.6936  -1.1228   1.1327
 RZ0  H2'A  H  HCH2  0   0.229   4.5882  -1.4541  -0.5886
 RZ0  HN3S  H  HNC2  0   0.419  -4.2445  -0.3987   2.2524
 RZ0  HN3A  H  HNC2  0   0.422  -4.8686  -1.7891   1.5654
 RZ0  H4'   H  HCH3  0   0.229   8.2841  -1.5737   0.1038
 RZ0  H4'A  H  HCH3  0   0.218   7.0464  -2.1789   1.2014
 RZ0  H14   H  HCH3  0   0.218   6.9355  -2.5164  -0.5232
 RZ0  H3'   H  HCH2  0   0.219   6.6265  -0.0645  -0.9802
 RZ0  H16   H  HCH2  0   0.219   6.7320   0.2755   0.7326
 RZ0  C7    C  C     0   0.537   1.7686   1.2208  -0.2819

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
 RZ0  S    O2S   double    1.455  0.020  1.455
 RZ0  N'   C7    single    1.339  0.020  1.339
 RZ0  N'   HN'   single    0.860  0.020  1.020
 RZ0  O'   C7    double    1.224  0.020  1.224
 RZ0  C1   C5    aromatic  1.391  0.020  1.391
 RZ0  C1   C3    aromatic  1.394  0.020  1.394
 RZ0  C2   C4    aromatic  1.387  0.020  1.387
 RZ0  C2   H2    single    0.930  0.020  1.080
 RZ0  C3   C2    aromatic  1.384  0.020  1.384
 RZ0  C3   H3    single    0.930  0.020  1.080
 RZ0  C4   S     single    1.774  0.020  1.774
 RZ0  C5   C6    aromatic  1.386  0.020  1.386
 RZ0  C5   H5    single    0.930  0.020  1.080
 RZ0  C6   C4    aromatic  1.386  0.020  1.386
 RZ0  C6   H6    single    0.930  0.020  1.080
 RZ0  C7   C1    single    1.499  0.020  1.499
 RZ0  C1'  N'    single    1.450  0.020  1.450
 RZ0  C1'  H1'   single    0.970  0.020  1.090
 RZ0  C1'  H1'A  single    0.970  0.020  1.090
 RZ0  O1S  S     double    1.456  0.020  1.456
 RZ0  C2'  C1'   single    1.520  0.020  1.520
 RZ0  C2'  C3'   single    1.523  0.020  1.523
 RZ0  C2'  H2'   single    0.970  0.020  1.090
 RZ0  C2'  H2'A  single    0.970  0.020  1.090
 RZ0  C3'  C4'   single    1.522  0.020  1.522
 RZ0  N3S  S     single    1.648  0.020  1.648
 RZ0  N3S  HN3S  single    0.890  0.020  1.040
 RZ0  N3S  HN3A  single    0.890  0.020  1.040
 RZ0  C4'  H4'   single    0.970  0.020  1.090
 RZ0  C4'  H4'A  single    0.970  0.020  1.090
 RZ0  C4'  H14   single    0.970  0.020  1.090
 RZ0  C3'  H3'   single    0.970  0.020  1.090
 RZ0  C3'  H16   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
 RZ0  N3S   S    O2S   105.92  3.000
 RZ0  N3S   S    O1S   112.77  3.000
 RZ0  O2S   S    O1S   118.81  3.000
 RZ0  N3S   S    C4    101.47  3.000
 RZ0  O1S   S    C4    107.49  3.000
 RZ0  O2S   S    C4    108.98  3.000
 RZ0  HN'   N'   C1'   117.42  3.000
 RZ0  C1'   N'   C7    122.66  3.000
 RZ0  HN'   N'   C7    119.27  3.000
 RZ0  C7    C1   C5    118.31  3.000
 RZ0  C7    C1   C3    122.15  3.000
 RZ0  C5    C1   C3    119.48  3.000
 RZ0  H2    C2   C4    121.18  3.000
 RZ0  H2    C2   C3    119.72  3.000
 RZ0  C4    C2   C3    119.09  3.000
 RZ0  H3    C3   C2    118.46  3.000
 RZ0  H3    C3   C1    121.02  3.000
 RZ0  C2    C3   C1    120.50  3.000
 RZ0  C6    C4   C2    121.34  3.000
 RZ0  C6    C4   S     119.94  3.000
 RZ0  C2    C4   S     118.71  3.000
 RZ0  H5    C5   C6    119.35  3.000
 RZ0  H5    C5   C1    120.10  3.000
 RZ0  C6    C5   C1    120.55  3.000
 RZ0  H6    C6   C5    119.84  3.000
 RZ0  H6    C6   C4    121.11  3.000
 RZ0  C5    C6   C4    119.04  3.000
 RZ0  H1'A  C1'  H1'   106.92  3.000
 RZ0  H1'A  C1'  C2'   110.07  3.000
 RZ0  H1'   C1'  C2'   109.89  3.000
 RZ0  C2'   C1'  N'    110.51  3.000
 RZ0  H1'A  C1'  N'    110.36  3.000
 RZ0  H1'   C1'  N'    109.01  3.000
 RZ0  H2'A  C2'  H2'   106.66  3.000
 RZ0  H2'A  C2'  C3'   109.53  3.000
 RZ0  H2'   C2'  C3'   109.45  3.000
 RZ0  H2'A  C2'  C1'   109.42  3.000
 RZ0  H2'   C2'  C1'   109.49  3.000
 RZ0  C3'   C2'  C1'   112.15  3.000
 RZ0  H16   C3'  H3'   106.20  3.000
 RZ0  H16   C3'  C4'   109.71  3.000
 RZ0  H3'   C3'  C4'   109.49  3.000
 RZ0  H16   C3'  C2'   109.48  3.000
 RZ0  H3'   C3'  C2'   109.30  3.000
 RZ0  C4'   C3'  C2'   112.47  3.000
 RZ0  HN3A  N3S  HN3S  110.93  3.000
 RZ0  HN3A  N3S  S     111.93  3.000
 RZ0  HN3S  N3S  S     113.44  3.000
 RZ0  H14   C4'  H4'A  107.53  3.000
 RZ0  H14   C4'  H4'   107.61  3.000
 RZ0  H4'A  C4'  H4'   107.69  3.000
 RZ0  H14   C4'  C3'   111.16  3.000
 RZ0  H4'A  C4'  C3'   111.30  3.000
 RZ0  H4'   C4'  C3'   111.36  3.000
 RZ0  C1    C7   O'    120.79  3.000
 RZ0  C1    C7   N'    116.09  3.000
 RZ0  O'    C7   N'    123.12  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
 RZ0  CONST_01  C4    C6   C5   C1      0.00   0.0  0
 RZ0  CONST_02  C4    C2   C3   C1      0.00   0.0  0
 RZ0  CONST_03  C5    C6   C4   C2      0.00   0.0  0
 RZ0  CONST_04  C5    C1   C3   C2      0.00   0.0  0
 RZ0  CONST_05  C6    C5   C1   C3      0.00   0.0  0
 RZ0  CONST_06  C6    C4   C2   C3      0.00   0.0  0
 RZ0  CONST_07  C3    C2   C4   S     180.00   0.0  0
 RZ0  CONST_08  C5    C6   C4   S     180.00   0.0  0
 RZ0  CONST_09  C7    C1   C3   C2    180.00   0.0  0
 RZ0  CONST_10  C7    C1   C5   C6    180.00   0.0  0
 RZ0  CONST_11  H6    C6   C5   C1    180.00   0.0  0
 RZ0  CONST_12  H2    C2   C3   C1    180.00   0.0  0
 RZ0  CONST_13  H5    C5   C1   C3    180.00   0.0  0
 RZ0  CONST_14  H3    C3   C2   C4    180.00   0.0  0
 RZ0  CONST_15  C1'   N'   C7   C1    180.00   0.0  0
 RZ0  CONST_16  HN'   N'   C7   C1      0.00   0.0  0
 RZ0  CONST_17  C1'   N'   C7   O'      0.00   0.0  0
 RZ0  Var_01    C5    C1   C7   N'    153.24  30.0  2
 RZ0  Var_02    O2S   S    C4   C2    -32.29  30.0  2
 RZ0  Var_03    HN3S  N3S  S    C4     81.24  30.0  3
 RZ0  Var_04    C3'   C2'  C1'  N'    177.86  30.0  2
 RZ0  Var_05    C2'   C1'  N'   C7   -170.98  30.0  1
 RZ0  Var_06    C4'   C3'  C2'  C1'   179.90  30.0  3
 RZ0  Var_07    H4'   C4'  C3'  C2'   179.70  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
 RZ0  plan-1  S    0.020
 RZ0  plan-1  C1   0.020
 RZ0  plan-1  C2   0.020
 RZ0  plan-1  C3   0.020
 RZ0  plan-1  C4   0.020
 RZ0  plan-1  C5   0.020
 RZ0  plan-1  C6   0.020
 RZ0  plan-1  H2   0.020
 RZ0  plan-1  H3   0.020
 RZ0  plan-1  H5   0.020
 RZ0  plan-1  H6   0.020
 RZ0  plan-1  C7   0.020
 RZ0  plan-2  N'   0.020
 RZ0  plan-2  O'   0.020
 RZ0  plan-2  C1   0.020
 RZ0  plan-2  C1'  0.020
 RZ0  plan-2  HN'  0.020
 RZ0  plan-2  C7   0.020

