# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:09:19 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: methyl 4-sulfamoylbenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=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
 RZG  RZG  'methyl 4-sulfamoylbenzoate'  ligand  23  14  .  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_RZG
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
 RZG  C10  C  CR16  0  -0.242   0.8804  -1.3908   0.0752
 RZG  C01  C  CH3   0  -0.424   5.1759   0.7823  -0.0603
 RZG  C03  C  C     0   0.605   3.1278  -0.3725  -0.0166
 RZG  C05  C  CR6   0  -0.070   1.6443  -0.2317  -0.0058
 RZG  C06  C  CR16  0  -0.255   1.0156   1.0114  -0.0725
 RZG  C07  C  CR16  0  -0.202  -0.3652   1.0925  -0.0571
 RZG  C08  C  CR6   0  -0.201  -1.1107  -0.0757   0.0269
 RZG  C09  C  CR16  0  -0.223  -0.5032  -1.3190   0.0956
 RZG  N14  N  NC2   0  -0.887  -3.2125   0.4009  -1.4995
 RZG  O02  O  O2    0  -0.452   3.7468   0.7920  -0.0456
 RZG  O04  O  O     0  -0.438   3.6926  -1.4383   0.0002
 RZG  O12  O  OS    0  -0.646  -3.3983  -1.2513   0.4901
 RZG  O13  O  OS    0  -0.661  -3.2567   1.2224   0.8423
 RZG  S11  S  S     0   1.366  -2.8812   0.0446   0.0753
 RZG  H1   H  HCR6  0   0.278   1.3612  -2.3577   0.1288
 RZG  H2   H  HCH3  0   0.257   5.4787   1.8242  -0.0901
 RZG  H3   H  HCH3  0   0.244   5.5763   0.3124   0.8374
 RZG  H4   H  HCH3  0   0.244   5.5580   0.2666  -0.9405
 RZG  H5   H  HCR6  0   0.280   1.5922   1.9231  -0.1362
 RZG  H6   H  HCR6  0   0.293  -0.8465   2.0597  -0.1098
 RZG  H7   H  HCR6  0   0.291  -1.0889  -2.2247   0.1665
 RZG  H8   H  HNC2  0   0.418  -3.1340  -0.4024  -2.1146
 RZG  H9   H  HNC2  0   0.423  -4.1235   0.8385  -1.6009

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
 RZG  O04  C03  double    1.206  0.020  1.206
 RZG  C10  C09  aromatic  1.386  0.020  1.386
 RZG  C10  C05  aromatic  1.391  0.020  1.391
 RZG  C01  O02  single    1.429  0.020  1.429
 RZG  C03  O02  single    1.319  0.020  1.319
 RZG  C03  C05  single    1.490  0.020  1.490
 RZG  C09  C08  aromatic  1.385  0.020  1.385
 RZG  C05  C06  aromatic  1.395  0.020  1.395
 RZG  O12  S11  double    1.456  0.020  1.456
 RZG  C08  S11  single    1.775  0.020  1.775
 RZG  C08  C07  aromatic  1.388  0.020  1.388
 RZG  C06  C07  aromatic  1.383  0.020  1.383
 RZG  S11  N14  single    1.648  0.020  1.648
 RZG  S11  O13  double    1.455  0.020  1.455
 RZG  C10  H1   single    0.930  0.020  1.080
 RZG  C01  H2   single    0.970  0.020  1.090
 RZG  C01  H3   single    0.970  0.020  1.090
 RZG  C01  H4   single    0.970  0.020  1.090
 RZG  C06  H5   single    0.930  0.020  1.080
 RZG  C07  H6   single    0.930  0.020  1.080
 RZG  C09  H7   single    0.930  0.020  1.080
 RZG  N14  H8   single    0.890  0.020  1.040
 RZG  N14  H9   single    0.890  0.020  1.040

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
 RZG  H1   C10  C09  119.32  3.000
 RZG  H1   C10  C05  120.27  3.000
 RZG  C09  C10  C05  120.41  3.000
 RZG  H4   C01  H3   109.44  3.000
 RZG  H4   C01  H2   109.53  3.000
 RZG  H3   C01  H2   109.52  3.000
 RZG  H4   C01  O02  111.24  3.000
 RZG  H3   C01  O02  111.22  3.000
 RZG  H2   C01  O02  105.82  3.000
 RZG  O04  C03  O02  124.10  3.000
 RZG  O02  C03  C05  112.57  3.000
 RZG  O04  C03  C05  123.33  3.000
 RZG  C06  C05  C03  122.19  3.000
 RZG  C06  C05  C10  119.88  3.000
 RZG  C03  C05  C10  117.94  3.000
 RZG  H5   C06  C07  118.94  3.000
 RZG  H5   C06  C05  120.95  3.000
 RZG  C07  C06  C05  120.11  3.000
 RZG  H6   C07  C08  121.09  3.000
 RZG  H6   C07  C06  119.74  3.000
 RZG  C08  C07  C06  119.17  3.000
 RZG  S11  C08  C09  119.78  3.000
 RZG  S11  C08  C07  118.70  3.000
 RZG  C09  C08  C07  121.51  3.000
 RZG  H7   C09  C08  121.17  3.000
 RZG  H7   C09  C10  119.90  3.000
 RZG  C08  C09  C10  118.92  3.000
 RZG  H9   N14  H8   110.48  3.000
 RZG  H9   N14  S11  111.65  3.000
 RZG  H8   N14  S11  113.11  3.000
 RZG  C03  O02  C01  117.61  3.000
 RZG  O13  S11  O12  118.61  3.000
 RZG  O13  S11  N14  106.07  3.000
 RZG  O12  S11  N14  113.16  3.000
 RZG  O13  S11  C08  109.07  3.000
 RZG  N14  S11  C08  100.90  3.000
 RZG  O12  S11  C08  107.56  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
 RZG  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 RZG  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 RZG  CONST_03  C08  C09  C10  C05     0.00   0.0  0
 RZG  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 RZG  CONST_05  C09  C10  C05  C06     0.00   0.0  0
 RZG  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 RZG  CONST_07  S11  C08  C09  C10   180.00   0.0  0
 RZG  CONST_08  C09  C10  C05  C03   180.00   0.0  0
 RZG  CONST_09  C07  C06  C05  C03   180.00   0.0  0
 RZG  CONST_10  S11  C08  C07  C06   180.00   0.0  0
 RZG  CONST_11  H5   C06  C05  C10   180.00   0.0  0
 RZG  CONST_12  H7   C09  C10  C05   180.00   0.0  0
 RZG  CONST_13  H6   C07  C06  C05   180.00   0.0  0
 RZG  CONST_14  H1   C10  C05  C06   180.00   0.0  0
 RZG  Var_01    O04  C03  C05  C10     2.33  30.0  2
 RZG  Var_02    O12  S11  C08  C07  -166.22  30.0  2
 RZG  Var_03    C05  C03  O02  C01  -179.92  30.0  1
 RZG  Var_04    H8   N14  S11  C08    75.80  30.0  3
 RZG  Var_05    H2   C01  O02  C03   179.64  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
 RZG  plan-1  C10  0.020
 RZG  plan-1  C03  0.020
 RZG  plan-1  C05  0.020
 RZG  plan-1  C06  0.020
 RZG  plan-1  C07  0.020
 RZG  plan-1  C08  0.020
 RZG  plan-1  C09  0.020
 RZG  plan-1  S11  0.020
 RZG  plan-1  H1   0.020
 RZG  plan-1  H5   0.020
 RZG  plan-1  H6   0.020
 RZG  plan-1  H7   0.020
 RZG  plan-2  C03  0.020
 RZG  plan-2  C05  0.020
 RZG  plan-2  O02  0.020
 RZG  plan-2  O04  0.020

