# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 22:36:18 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC[S](=O)(=O)Cc1ccc(C)cc1
#
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
 IC9  IC9  N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine  ligand  29  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IC9
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
 IC9  O1   O  OS    0  -0.680  -1.3373  -0.5348   1.3250
 IC9  S    S  S     0   1.218  -1.4342   0.5528   0.3491
 IC9  O2   O  OS    0  -0.687  -1.0245   1.8931   0.7779
 IC9  C3   C  CH2   0  -0.703  -0.4706   0.0874  -1.1064
 IC9  C4   C  CR6   0   0.099   0.9645  -0.0352  -0.7116
 IC9  C9   C  CR16  0  -0.265   1.4767  -1.2527  -0.2722
 IC9  C8   C  CR16  0  -0.285   2.8031  -1.3608   0.1143
 IC9  C7   C  CR6   0   0.090   3.6539  -0.2569   0.0829
 IC9  C7M  C  CH3   0  -0.721   5.0971  -0.3868   0.4726
 IC9  C6   C  CR16  0  -0.289   3.1315   0.9604  -0.3476
 IC9  C5   C  CR16  0  -0.264   1.8047   1.0732  -0.7357
 IC9  C2   C  CH2   0  -0.446  -3.1355   0.6486  -0.2788
 IC9  N    N  NH1   0  -0.592  -3.5410  -0.6143  -0.7910
 IC9  C1   C  CH3   0  -0.520  -4.3434  -1.4300   0.0978
 IC9  H1   H  HCH2  0   0.319  -0.8910  -0.8498  -1.4709
 IC9  H2   H  HCH2  0   0.316  -0.6338   0.8650  -1.8539
 IC9  H3   H  HCR6  0   0.252   0.8368  -2.1259  -0.2430
 IC9  H4   H  HCR6  0   0.249   3.1829  -2.3194   0.4473
 IC9  H5   H  HCH3  0   0.250   5.6906  -0.7769  -0.3571
 IC9  H6   H  HCH3  0   0.244   5.5244   0.5751   0.7534
 IC9  H7   H  HCH3  0   0.245   5.2256  -1.0729   1.3097
 IC9  H8   H  HCR6  0   0.249   3.7705   1.8350  -0.3772
 IC9  H9   H  HCR6  0   0.253   1.4254   2.0307  -1.0704
 IC9  H10  H  HCH2  0   0.293  -3.7248   1.0262   0.5669
 IC9  H11  H  HCH2  0   0.308  -3.1201   1.4159  -1.0533
 IC9  H12  H  HNH1  0   0.380  -3.9761  -0.5093  -1.6941
 IC9  H14  H  HCH3  0   0.236  -3.7780  -1.6810   0.9934
 IC9  H15  H  HCH3  0   0.210  -5.2768  -0.9480   0.4119
 IC9  H16  H  HCH3  0   0.242  -4.5956  -2.3631  -0.4031

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
 IC9  C7M  C7   single    1.501  0.020  1.501
 IC9  C6   C7   aromatic  1.393  0.020  1.393
 IC9  C6   C5   aromatic  1.387  0.020  1.387
 IC9  C7   C8   aromatic  1.394  0.020  1.394
 IC9  O1   S    double    1.464  0.020  1.464
 IC9  C5   C4   aromatic  1.391  0.020  1.391
 IC9  C8   C9   aromatic  1.386  0.020  1.386
 IC9  C4   C9   aromatic  1.392  0.020  1.392
 IC9  C4   C3   single    1.493  0.020  1.493
 IC9  C2   S    single    1.816  0.020  1.816
 IC9  C2   N    single    1.422  0.020  1.422
 IC9  S    C3   single    1.807  0.020  1.807
 IC9  S    O2   double    1.466  0.020  1.466
 IC9  C1   N    single    1.449  0.020  1.449
 IC9  C3   H1   single    0.970  0.020  1.090
 IC9  C3   H2   single    0.970  0.020  1.090
 IC9  C9   H3   single    0.930  0.020  1.080
 IC9  C8   H4   single    0.930  0.020  1.080
 IC9  C7M  H5   single    0.970  0.020  1.090
 IC9  C7M  H6   single    0.970  0.020  1.090
 IC9  C7M  H7   single    0.970  0.020  1.090
 IC9  C6   H8   single    0.930  0.020  1.080
 IC9  C5   H9   single    0.930  0.020  1.080
 IC9  C2   H10  single    0.970  0.020  1.090
 IC9  C2   H11  single    0.970  0.020  1.090
 IC9  N    H12  single    0.890  0.020  1.040
 IC9  C1   H14  single    0.970  0.020  1.090
 IC9  C1   H15  single    0.970  0.020  1.090
 IC9  C1   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
 IC9  C2   S    C3   103.57  3.000
 IC9  C3   S    O2   108.79  3.000
 IC9  C2   S    O2   108.35  3.000
 IC9  O2   S    O1   117.76  3.000
 IC9  C3   S    O1   108.08  3.000
 IC9  C2   S    O1   109.37  3.000
 IC9  H2   C3   H1   109.03  3.000
 IC9  H2   C3   C4   112.55  3.000
 IC9  H1   C3   C4   112.86  3.000
 IC9  H2   C3   S    106.78  3.000
 IC9  H1   C3   S    106.57  3.000
 IC9  C4   C3   S    108.70  3.000
 IC9  C5   C4   C9   118.69  3.000
 IC9  C9   C4   C3   120.59  3.000
 IC9  C5   C4   C3   120.69  3.000
 IC9  H3   C9   C8   119.68  3.000
 IC9  H3   C9   C4   119.75  3.000
 IC9  C8   C9   C4   120.57  3.000
 IC9  H4   C8   C7   119.58  3.000
 IC9  H4   C8   C9   119.36  3.000
 IC9  C7   C8   C9   121.07  3.000
 IC9  C6   C7   C7M  121.10  3.000
 IC9  C6   C7   C8   118.04  3.000
 IC9  C7M  C7   C8   120.84  3.000
 IC9  H7   C7M  H6   108.16  3.000
 IC9  H7   C7M  H5   107.12  3.000
 IC9  H6   C7M  H5   107.34  3.000
 IC9  H7   C7M  C7   111.55  3.000
 IC9  H6   C7M  C7   111.58  3.000
 IC9  H5   C7M  C7   110.87  3.000
 IC9  H8   C6   C5   119.39  3.000
 IC9  H8   C6   C7   119.52  3.000
 IC9  C5   C6   C7   121.09  3.000
 IC9  H9   C5   C6   119.57  3.000
 IC9  H9   C5   C4   119.89  3.000
 IC9  C6   C5   C4   120.54  3.000
 IC9  H11  C2   H10  108.22  3.000
 IC9  H11  C2   N    111.91  3.000
 IC9  H10  C2   N    115.46  3.000
 IC9  H11  C2   S    105.64  3.000
 IC9  H10  C2   S    104.76  3.000
 IC9  N    C2   S    110.18  3.000
 IC9  H12  N    C1   111.67  3.000
 IC9  H12  N    C2   110.69  3.000
 IC9  C1   N    C2   115.91  3.000
 IC9  H16  C1   H15  108.14  3.000
 IC9  H16  C1   H14  107.54  3.000
 IC9  H15  C1   H14  107.93  3.000
 IC9  H16  C1   N    109.18  3.000
 IC9  H15  C1   N    113.56  3.000
 IC9  H14  C1   N    110.29  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
 IC9  CONST_01  C7   C6   C5  C4     0.00   0.0  0
 IC9  CONST_02  C7   C8   C9  C4     0.00   0.0  0
 IC9  CONST_03  C6   C7   C8  C9     0.00   0.0  0
 IC9  CONST_04  C6   C5   C4  C9     0.00   0.0  0
 IC9  CONST_05  C5   C6   C7  C8     0.00   0.0  0
 IC9  CONST_06  C5   C4   C9  C8     0.00   0.0  0
 IC9  CONST_07  C6   C5   C4  C3   180.00   0.0  0
 IC9  CONST_08  C8   C9   C4  C3   180.00   0.0  0
 IC9  CONST_09  C7M  C7   C8  C9   180.00   0.0  0
 IC9  CONST_10  C5   C6   C7  C7M  180.00   0.0  0
 IC9  CONST_11  H8   C6   C5  C4   180.00   0.0  0
 IC9  CONST_12  H4   C8   C9  C4   180.00   0.0  0
 IC9  CONST_13  H9   C5   C4  C9   180.00   0.0  0
 IC9  CONST_14  H3   C9   C8  C7   180.00   0.0  0
 IC9  Var_01    C5   C4   C3  S    -87.70  30.0  2
 IC9  Var_02    H5   C7M  C7  C8    81.63  30.0  2
 IC9  Var_03    C4   C3   S   O1   -63.61  30.0  3
 IC9  Var_04    N    C2   S   O1   -54.43  30.0  1
 IC9  Var_05    C1   N    C2  S     98.60  30.0  3
 IC9  Var_06    H14  C1   N   C2   -62.36  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
 IC9  plan-1  C3   0.020
 IC9  plan-1  C4   0.020
 IC9  plan-1  C9   0.020
 IC9  plan-1  C8   0.020
 IC9  plan-1  C7   0.020
 IC9  plan-1  C7M  0.020
 IC9  plan-1  C6   0.020
 IC9  plan-1  C5   0.020
 IC9  plan-1  H3   0.020
 IC9  plan-1  H4   0.020
 IC9  plan-1  H8   0.020
 IC9  plan-1  H9   0.020

