# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 01:40:21 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: N-methoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CON[S](=O)(=O)c1ccccc1
#
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
 B09  B09  N-methoxybenzenesulfonamide  ligand  21  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B09
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
 B09  C1   C  CR6   0  -0.199   0.7319  -0.1625   0.0558
 B09  N1   N  NC1   0  -0.448  -1.7822   0.2401   1.1400
 B09  O1   O  OS    0  -0.639  -1.5156  -0.6173  -1.2064
 B09  S1   S  S     0   1.367  -0.9236  -0.7767   0.1078
 B09  C2   C  CR16  0  -0.231   1.6533  -0.6315   0.9845
 B09  O2   O  OS    0  -0.647  -0.9398  -2.0658   0.7763
 B09  C3   C  CR16  0  -0.243   2.9453  -0.1298   0.9570
 B09  O3   O  O2    0  -0.389  -1.6840   1.5517   0.7053
 B09  C4   C  CR16  0  -0.233   3.3026   0.8272   0.0159
 B09  C5   C  CR16  0  -0.244   2.3708   1.2863  -0.9059
 B09  C6   C  CR16  0  -0.225   1.0749   0.7934  -0.8922
 B09  C7   C  CH3   0  -0.382  -2.9520   2.0178   0.2628
 B09  HN1  H  HNC1  0   0.420  -1.4239   0.1873   2.0931
 B09  H2   H  HCR6  0   0.288   1.3816  -1.3811   1.7154
 B09  H3   H  HCR6  0   0.276   3.6731  -0.4916   1.6703
 B09  H4   H  HCR6  0   0.275   4.3128   1.2139  -0.0013
 B09  H5   H  HCR6  0   0.275   2.6517   2.0278  -1.6414
 B09  H6   H  HCR6  0   0.285   0.3547   1.1459  -1.6170
 B09  H7   H  HCH3  0   0.227  -3.3270   1.4352  -0.5790
 B09  H7A  H  HCH3  0   0.227  -3.6857   2.0037   1.0705
 B09  H7B  H  HCH3  0   0.241  -2.7912   3.0457  -0.0566

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
 B09  C1  S1   single    1.767  0.020  1.767
 B09  C1  C2   aromatic  1.390  0.020  1.390
 B09  C1  C6   aromatic  1.389  0.020  1.389
 B09  N1  S1   single    1.684  0.020  1.684
 B09  N1  O3   single    1.385  0.020  1.385
 B09  O1  S1   double    1.450  0.020  1.450
 B09  S1  O2   double    1.452  0.020  1.452
 B09  C2  C3   aromatic  1.386  0.020  1.386
 B09  C3  C4   aromatic  1.389  0.020  1.389
 B09  O3  C7   single    1.422  0.020  1.422
 B09  C4  C5   aromatic  1.389  0.020  1.389
 B09  C5  C6   aromatic  1.387  0.020  1.387
 B09  N1  HN1  single    0.890  0.020  1.040
 B09  C2  H2   single    0.930  0.020  1.080
 B09  C3  H3   single    0.930  0.020  1.080
 B09  C4  H4   single    0.930  0.020  1.080
 B09  C5  H5   single    0.930  0.020  1.080
 B09  C6  H6   single    0.930  0.020  1.080
 B09  C7  H7   single    0.970  0.020  1.090
 B09  C7  H7A  single    0.970  0.020  1.090
 B09  C7  H7B  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
 B09  C6   C1  C2   121.63  3.000
 B09  C6   C1  S1   119.38  3.000
 B09  C2   C1  S1   118.97  3.000
 B09  HN1  N1  O3   108.51  3.000
 B09  HN1  N1  S1   111.26  3.000
 B09  O3   N1  S1   110.07  3.000
 B09  O2   S1  O1   120.67  3.000
 B09  O2   S1  N1   104.37  3.000
 B09  O1   S1  N1   106.31  3.000
 B09  O2   S1  C1   109.43  3.000
 B09  O1   S1  C1   108.53  3.000
 B09  N1   S1  C1   106.61  3.000
 B09  H2   C2  C3   119.89  3.000
 B09  H2   C2  C1   121.26  3.000
 B09  C3   C2  C1   118.85  3.000
 B09  H3   C3  C4   120.28  3.000
 B09  H3   C3  C2   119.55  3.000
 B09  C4   C3  C2   120.17  3.000
 B09  C7   O3  N1   110.18  3.000
 B09  H4   C4  C5   119.86  3.000
 B09  H4   C4  C3   119.82  3.000
 B09  C5   C4  C3   120.32  3.000
 B09  H5   C5  C6   119.55  3.000
 B09  H5   C5  C4   120.25  3.000
 B09  C6   C5  C4   120.20  3.000
 B09  H6   C6  C5   120.01  3.000
 B09  H6   C6  C1   121.16  3.000
 B09  C5   C6  C1   118.82  3.000
 B09  H7B  C7  H7A  109.19  3.000
 B09  H7B  C7  H7   109.21  3.000
 B09  H7A  C7  H7   109.47  3.000
 B09  H7B  C7  O3   105.62  3.000
 B09  H7A  C7  O3   111.41  3.000
 B09  H7   C7  O3   111.84  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
 B09  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 B09  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 B09  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 B09  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 B09  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 B09  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 B09  CONST_07  C3  C2  C1  S1  180.00   0.0  0
 B09  CONST_08  C5  C6  C1  S1  180.00   0.0  0
 B09  CONST_09  H3  C3  C2  C1  180.00   0.0  0
 B09  CONST_10  H5  C5  C6  C1  180.00   0.0  0
 B09  CONST_11  H6  C6  C1  C2  180.00   0.0  0
 B09  CONST_12  H4  C4  C3  C2  180.00   0.0  0
 B09  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 B09  Var_01    C2  C1  S1  N1   89.57  30.0  2
 B09  Var_02    O3  N1  S1  C1   56.03  30.0  2
 B09  Var_03    H7  C7  O3  N1  -61.45  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
 B09  plan-1  C1  0.020
 B09  plan-1  S1  0.020
 B09  plan-1  C2  0.020
 B09  plan-1  C3  0.020
 B09  plan-1  C4  0.020
 B09  plan-1  C5  0.020
 B09  plan-1  C6  0.020
 B09  plan-1  H2  0.020
 B09  plan-1  H3  0.020
 B09  plan-1  H4  0.020
 B09  plan-1  H5  0.020
 B09  plan-1  H6  0.020

