# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:45:55 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: 3,5-dimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(c1)[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
 MJ2  MJ2  3,5-dimethylbenzenesulfonamide  ligand  23  12  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MJ2
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
 MJ2  C6   C  CR6   0   0.130  -5.5205   4.2819  14.4669
 MJ2  C5   C  CR16  0  -0.310  -6.0139   3.1900  15.1811
 MJ2  C4   C  CR6   0  -0.169  -5.1259   2.2741  15.7147
 MJ2  O12  O  OS    0  -0.669  -4.9267   0.7205  17.8436
 MJ2  S2   S  S     0   1.358  -5.7423   0.9037  16.6509
 MJ2  O1   O  OS    0  -0.653  -7.1782   1.0837  16.8238
 MJ2  N3   N  NC2   0  -0.887  -5.3685  -0.3600  15.6549
 MJ2  C11  C  CR16  0  -0.294  -3.7502   2.4083  15.5653
 MJ2  C9   C  CR6   0   0.124  -3.2457   3.4902  14.8595
 MJ2  C10  C  CH3   0  -0.722  -1.7678   3.6848  14.6919
 MJ2  C8   C  CR16  0  -0.328  -4.1456   4.4127  14.3222
 MJ2  C7   C  CH3   0  -0.722  -6.4618   5.2756  13.8528
 MJ2  H1   H  HCR6  0   0.274  -7.0812   3.0686  15.3128
 MJ2  H2   H  HNC2  0   0.419  -5.3536  -1.2399  16.1622
 MJ2  H3   H  HNC2  0   0.415  -5.9869  -0.4259  14.8531
 MJ2  H4   H  HCR6  0   0.274  -3.0735   1.6782  15.9919
 MJ2  H5   H  HCH3  0   0.254  -1.4141   4.5177  15.3020
 MJ2  H6   H  HCH3  0   0.248  -1.2106   2.7975  14.9884
 MJ2  H7   H  HCH3  0   0.251  -1.5145   3.9142  13.6569
 MJ2  H8   H  HCR6  0   0.254  -3.7560   5.2645  13.7750
 MJ2  H9   H  HCH3  0   0.255  -6.8258   4.9177  12.8878
 MJ2  H10  H  HCH3  0   0.249  -7.3331   5.4448  14.4845
 MJ2  H11  H  HCH3  0   0.249  -5.9737   6.2340  13.6826

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
 MJ2  C7   C6   single    1.500  0.020  1.500
 MJ2  C8   C6   aromatic  1.389  0.020  1.389
 MJ2  C8   C9   aromatic  1.396  0.020  1.396
 MJ2  C6   C5   aromatic  1.395  0.020  1.395
 MJ2  C10  C9   single    1.500  0.020  1.500
 MJ2  C9   C11  aromatic  1.387  0.020  1.387
 MJ2  C5   C4   aromatic  1.383  0.020  1.383
 MJ2  C11  C4   aromatic  1.390  0.020  1.390
 MJ2  C4   S2   single    1.771  0.020  1.771
 MJ2  N3   S2   single    1.652  0.020  1.652
 MJ2  O1   S2   double    1.457  0.020  1.457
 MJ2  S2   O12  double    1.456  0.020  1.456
 MJ2  C5   H1   single    0.930  0.020  1.080
 MJ2  N3   H2   single    0.890  0.020  1.040
 MJ2  N3   H3   single    0.890  0.020  1.040
 MJ2  C11  H4   single    0.930  0.020  1.080
 MJ2  C10  H5   single    0.970  0.020  1.090
 MJ2  C10  H6   single    0.970  0.020  1.090
 MJ2  C10  H7   single    0.970  0.020  1.090
 MJ2  C8   H8   single    0.930  0.020  1.080
 MJ2  C7   H9   single    0.970  0.020  1.090
 MJ2  C7   H10  single    0.970  0.020  1.090
 MJ2  C7   H11  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
 MJ2  C7   C6   C8   121.07  3.000
 MJ2  C8   C6   C5   118.51  3.000
 MJ2  C7   C6   C5   120.41  3.000
 MJ2  H1   C5   C4   120.80  3.000
 MJ2  H1   C5   C6   119.93  3.000
 MJ2  C4   C5   C6   119.27  3.000
 MJ2  C11  C4   S2   118.43  3.000
 MJ2  S2   C4   C5   119.55  3.000
 MJ2  C11  C4   C5   122.01  3.000
 MJ2  N3   S2   O1   112.89  3.000
 MJ2  O1   S2   O12  118.04  3.000
 MJ2  N3   S2   O12  105.71  3.000
 MJ2  O12  S2   C4   109.60  3.000
 MJ2  O1   S2   C4   108.07  3.000
 MJ2  N3   S2   C4   101.21  3.000
 MJ2  H3   N3   H2   110.32  3.000
 MJ2  H3   N3   S2   112.84  3.000
 MJ2  H2   N3   S2   111.40  3.000
 MJ2  H4   C11  C9   119.94  3.000
 MJ2  H4   C11  C4   120.72  3.000
 MJ2  C9   C11  C4   119.34  3.000
 MJ2  C8   C9   C10  120.42  3.000
 MJ2  C10  C9   C11  121.10  3.000
 MJ2  C8   C9   C11  118.48  3.000
 MJ2  H7   C10  H6   108.13  3.000
 MJ2  H7   C10  H5   107.15  3.000
 MJ2  H6   C10  H5   107.69  3.000
 MJ2  H7   C10  C9   111.24  3.000
 MJ2  H6   C10  C9   111.59  3.000
 MJ2  H5   C10  C9   110.85  3.000
 MJ2  H8   C8   C9   118.78  3.000
 MJ2  H8   C8   C6   118.83  3.000
 MJ2  C9   C8   C6   122.40  3.000
 MJ2  H11  C7   H10  108.20  3.000
 MJ2  H11  C7   H9   107.44  3.000
 MJ2  H10  C7   H9   107.26  3.000
 MJ2  H11  C7   C6   111.46  3.000
 MJ2  H10  C7   C6   111.56  3.000
 MJ2  H9   C7   C6   110.72  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
 MJ2  CONST_01  C11  C9   C8   C6      0.00   0.0  0
 MJ2  CONST_02  C11  C4   C5   C6      0.00   0.0  0
 MJ2  CONST_03  C9   C8   C6   C5      0.00   0.0  0
 MJ2  CONST_04  C9   C11  C4   C5      0.00   0.0  0
 MJ2  CONST_05  C8   C6   C5   C4      0.00   0.0  0
 MJ2  CONST_06  C8   C9   C11  C4      0.00   0.0  0
 MJ2  CONST_07  C10  C9   C8   C6    180.00   0.0  0
 MJ2  CONST_08  S2   C4   C5   C6    180.00   0.0  0
 MJ2  CONST_09  C7   C6   C5   C4    180.00   0.0  0
 MJ2  CONST_10  C10  C9   C11  C4    180.00   0.0  0
 MJ2  CONST_11  C9   C11  C4   S2    180.00   0.0  0
 MJ2  CONST_12  C7   C6   C8   C9    180.00   0.0  0
 MJ2  CONST_13  H8   C8   C6   C5    180.00   0.0  0
 MJ2  CONST_14  H4   C11  C4   C5    180.00   0.0  0
 MJ2  CONST_15  H1   C5   C4   C11   180.00   0.0  0
 MJ2  Var_01    N3   S2   C4   C5    112.28  30.0  2
 MJ2  Var_02    H9   C7   C6   C5    -82.80  30.0  2
 MJ2  Var_03    H5   C10  C9   C11  -107.83  30.0  2
 MJ2  Var_04    H2   N3   S2   C4    160.06  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
 MJ2  plan-1  C6   0.020
 MJ2  plan-1  C5   0.020
 MJ2  plan-1  C4   0.020
 MJ2  plan-1  S2   0.020
 MJ2  plan-1  C11  0.020
 MJ2  plan-1  C9   0.020
 MJ2  plan-1  C10  0.020
 MJ2  plan-1  C8   0.020
 MJ2  plan-1  C7   0.020
 MJ2  plan-1  H1   0.020
 MJ2  plan-1  H4   0.020
 MJ2  plan-1  H8   0.020

