# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 15:01:56 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-methoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 M4S  M4S  4-methoxybenzenesulfonamide  ligand  21  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M4S
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
 M4S  C1    C  CR16  0  -0.218  -0.1881  -1.3455   0.0295
 M4S  N1    N  NC2   0  -0.887   2.5597   0.3645  -1.5043
 M4S  O1    O  O2    0  -0.459  -3.6475  -0.3745  -0.0248
 M4S  S1    S  S     0   1.359   2.2073  -0.0206   0.0659
 M4S  C2    C  CR16  0  -0.332  -1.5660  -1.4009   0.0093
 M4S  O2    O  OS    0  -0.656   2.7111  -1.3323   0.4545
 M4S  C3    C  CR6   0   0.407  -2.3203  -0.2236  -0.0151
 M4S  O3    O  OS    0  -0.671   2.6222   1.1333   0.8524
 M4S  C4    C  CR16  0  -0.374  -1.6712   1.0138  -0.0249
 M4S  C5    C  CR6   0  -0.241   0.4502  -0.1095   0.0195
 M4S  C6    C  CH3   0  -0.443  -4.4717   0.7784  -0.0400
 M4S  C7    C  CR16  0  -0.200  -0.2884   1.0649  -0.0080
 M4S  H1    H  HCR6  0   0.283   0.3809  -2.2645   0.0564
 M4S  HN1   H  HNC2  0   0.413   2.3983  -0.4095  -2.1409
 M4S  HN1A  H  HNC2  0   0.417   3.5164   0.6945  -1.5966
 M4S  H2    H  HCR6  0   0.278  -2.0710  -2.3582   0.0186
 M4S  H4    H  HCR6  0   0.295  -2.2262   1.9414  -0.0418
 M4S  H6    H  HCH3  0   0.236  -4.3151   1.4000   0.8445
 M4S  H6A   H  HCH3  0   0.236  -4.3060   1.3839  -0.9338
 M4S  H6B   H  HCH3  0   0.266  -5.4974   0.4204  -0.0421
 M4S  H7    H  HCR6  0   0.287   0.2019   2.0295  -0.0137

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
 M4S  C1  C2    aromatic  1.379  0.020  1.379
 M4S  C1  C5    aromatic  1.391  0.020  1.391
 M4S  N1  S1    single    1.655  0.020  1.655
 M4S  O1  C3    single    1.336  0.020  1.336
 M4S  O1  C6    single    1.417  0.020  1.417
 M4S  S1  O2    double    1.458  0.020  1.458
 M4S  S1  O3    double    1.457  0.020  1.457
 M4S  S1  C5    single    1.760  0.020  1.760
 M4S  C2  C3    aromatic  1.398  0.020  1.398
 M4S  C3  C4    aromatic  1.397  0.020  1.397
 M4S  C4  C7    aromatic  1.384  0.020  1.384
 M4S  C5  C7    aromatic  1.388  0.020  1.388
 M4S  C1  H1    single    0.930  0.020  1.080
 M4S  N1  HN1   single    0.890  0.020  1.040
 M4S  N1  HN1A  single    0.890  0.020  1.040
 M4S  C2  H2    single    0.930  0.020  1.080
 M4S  C4  H4    single    0.930  0.020  1.080
 M4S  C6  H6    single    0.970  0.020  1.090
 M4S  C6  H6A   single    0.970  0.020  1.090
 M4S  C6  H6B   single    0.970  0.020  1.090
 M4S  C7  H7    single    0.930  0.020  1.080

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
 M4S  H1    C1  C5   120.93  3.000
 M4S  H1    C1  C2   119.47  3.000
 M4S  C5    C1  C2   119.61  3.000
 M4S  HN1A  N1  HN1  109.90  3.000
 M4S  HN1A  N1  S1   111.24  3.000
 M4S  HN1   N1  S1   112.57  3.000
 M4S  C6    O1  C3   119.07  3.000
 M4S  C5    S1  O3   109.79  3.000
 M4S  C5    S1  O2   107.85  3.000
 M4S  O3    S1  O2   118.06  3.000
 M4S  C5    S1  N1   101.50  3.000
 M4S  O3    S1  N1   105.51  3.000
 M4S  O2    S1  N1   112.87  3.000
 M4S  H2    C2  C3   119.54  3.000
 M4S  H2    C2  C1   120.10  3.000
 M4S  C3    C2  C1   120.35  3.000
 M4S  C4    C3  C2   119.67  3.000
 M4S  C4    C3  O1   124.16  3.000
 M4S  C2    C3  O1   116.16  3.000
 M4S  H4    C4  C7   118.78  3.000
 M4S  H4    C4  C3   121.43  3.000
 M4S  C7    C4  C3   119.79  3.000
 M4S  C7    C5  S1   119.28  3.000
 M4S  C7    C5  C1   120.52  3.000
 M4S  S1    C5  C1   120.18  3.000
 M4S  H6B   C6  H6A  108.92  3.000
 M4S  H6B   C6  H6   108.93  3.000
 M4S  H6A   C6  H6   108.98  3.000
 M4S  H6B   C6  O1   106.32  3.000
 M4S  H6A   C6  O1   111.81  3.000
 M4S  H6    C6  O1   111.78  3.000
 M4S  H7    C7  C5   120.89  3.000
 M4S  H7    C7  C4   119.05  3.000
 M4S  C5    C7  C4   120.06  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
 M4S  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 M4S  CONST_02  C4   C7  C5  C1    0.00   0.0  0
 M4S  CONST_03  C7   C5  C1  C2    0.00   0.0  0
 M4S  CONST_04  C7   C4  C3  C2    0.00   0.0  0
 M4S  CONST_05  C5   C1  C2  C3    0.00   0.0  0
 M4S  CONST_06  C5   C7  C4  C3    0.00   0.0  0
 M4S  CONST_07  O1   C3  C2  C1  180.00   0.0  0
 M4S  CONST_08  C7   C4  C3  O1  180.00   0.0  0
 M4S  CONST_09  C2   C1  C5  S1  180.00   0.0  0
 M4S  CONST_10  C4   C7  C5  S1  180.00   0.0  0
 M4S  CONST_11  H7   C7  C5  C1  180.00   0.0  0
 M4S  CONST_12  H4   C4  C3  C2  180.00   0.0  0
 M4S  CONST_13  H1   C1  C2  C3  180.00   0.0  0
 M4S  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 M4S  Var_01    N1   S1  C5  C1  104.43  30.0  2
 M4S  Var_02    H6   C6  O1  C3  -61.05  30.0  3
 M4S  Var_03    HN1  N1  S1  C5  -71.28  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
 M4S  plan-1  C1  0.020
 M4S  plan-1  O1  0.020
 M4S  plan-1  S1  0.020
 M4S  plan-1  C2  0.020
 M4S  plan-1  C3  0.020
 M4S  plan-1  C4  0.020
 M4S  plan-1  C5  0.020
 M4S  plan-1  C7  0.020
 M4S  plan-1  H1  0.020
 M4S  plan-1  H2  0.020
 M4S  plan-1  H4  0.020
 M4S  plan-1  H7  0.020

