# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:54:18 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: N-methyl-2-(methylsulfonyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccccc1[S](C)(=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
 UVA  UVA  N-methyl-2-(methylsulfonyl)aniline  ligand  23  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UVA
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
 UVA  C4   C  CR16  0  -0.282  -22.6533  11.7727  25.1648
 UVA  C5   C  CR16  0  -0.239  -21.4054  12.3281  25.3703
 UVA  C6   C  CR6   0  -0.289  -21.1846  13.2066  26.4271
 UVA  C7   C  CH3   0  -0.784  -18.9193  12.8672  28.0264
 UVA  C    C  CH3   0  -0.539  -23.1016  14.8520  29.2202
 UVA  O    O  OS    0  -0.663  -18.7475  13.4669  25.4652
 UVA  C1   C  CR6   0   0.422  -22.2218  13.5696  27.3203
 UVA  C2   C  CR16  0  -0.346  -23.4790  12.9805  27.0889
 UVA  C3   C  CR16  0  -0.228  -23.6818  12.1053  26.0404
 UVA  O1   O  OS    0  -0.679  -19.5846  15.2157  27.0490
 UVA  S    S  S     0   1.209  -19.5375  13.8041  26.6469
 UVA  H1   H  HCR6  0   0.260  -22.8195  11.0920  24.3419
 UVA  H2   H  HCR6  0   0.280  -20.5897  12.0743  24.7070
 UVA  H3   H  HCH3  0   0.288  -19.5756  13.0115  28.8826
 UVA  H4   H  HCH3  0   0.296  -18.8781  11.8156  27.7538
 UVA  H5   H  HCH3  0   0.309  -17.9207  13.2382  28.2547
 UVA  H6   H  HNH1  0   0.395  -21.2385  15.0345  28.3098
 UVA  H7   H  HCH3  0   0.263  -22.6866  15.5183  29.9715
 UVA  H8   H  HCH3  0   0.231  -23.8795  15.3946  28.6744
 UVA  H9   H  HCH3  0   0.240  -23.5706  14.0160  29.7399
 UVA  H10  H  HCR6  0   0.281  -24.3099  13.2182  27.7387
 UVA  H11  H  HCR6  0   0.267  -24.6673  11.6791  25.9018
 UVA  N    N  NH1   0  -0.692  -22.0228  14.4064  28.3726

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
 UVA  C4  C5   aromatic  1.381  0.020  1.381
 UVA  C4  C3   aromatic  1.391  0.020  1.391
 UVA  C5  C6   aromatic  1.392  0.020  1.392
 UVA  O   S    double    1.461  0.020  1.461
 UVA  C3  C2   aromatic  1.381  0.020  1.381
 UVA  C6  S    single    1.766  0.020  1.766
 UVA  C6  C1   aromatic  1.416  0.020  1.416
 UVA  S   O1   double    1.468  0.020  1.468
 UVA  S   C7   single    1.778  0.020  1.778
 UVA  C2  C1   aromatic  1.408  0.020  1.408
 UVA  C1  N    single    1.359  0.020  1.359
 UVA  N   C    single    1.443  0.020  1.443
 UVA  C4  H1   single    0.930  0.020  1.080
 UVA  C5  H2   single    0.930  0.020  1.080
 UVA  C7  H3   single    0.970  0.020  1.090
 UVA  C7  H4   single    0.970  0.020  1.090
 UVA  C7  H5   single    0.970  0.020  1.090
 UVA  N   H6   single    0.890  0.020  1.040
 UVA  C   H7   single    0.970  0.020  1.090
 UVA  C   H8   single    0.970  0.020  1.090
 UVA  C   H9   single    0.970  0.020  1.090
 UVA  C2  H10  single    0.930  0.020  1.080
 UVA  C3  H11  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
 UVA  H1   C4  C3  121.07  3.000
 UVA  H1   C4  C5  120.37  3.000
 UVA  C3   C4  C5  118.56  3.000
 UVA  H2   C5  C6  119.61  3.000
 UVA  H2   C5  C4  119.72  3.000
 UVA  C6   C5  C4  120.67  3.000
 UVA  S    C6  C1  121.19  3.000
 UVA  C1   C6  C5  121.64  3.000
 UVA  S    C6  C5  117.13  3.000
 UVA  H5   C7  H4  110.32  3.000
 UVA  H5   C7  H3  110.04  3.000
 UVA  H4   C7  H3  110.39  3.000
 UVA  H5   C7  S   107.56  3.000
 UVA  H4   C7  S   109.17  3.000
 UVA  H3   C7  S   109.31  3.000
 UVA  H9   C   H8  108.19  3.000
 UVA  H9   C   H7  107.75  3.000
 UVA  H8   C   H7  108.20  3.000
 UVA  H9   C   N   111.40  3.000
 UVA  H8   C   N   113.06  3.000
 UVA  H7   C   N   108.06  3.000
 UVA  C2   C1  N   121.05  3.000
 UVA  N    C1  C6  122.61  3.000
 UVA  C2   C1  C6  116.31  3.000
 UVA  H10  C2  C3  118.87  3.000
 UVA  H10  C2  C1  119.71  3.000
 UVA  C3   C2  C1  121.42  3.000
 UVA  H11  C3  C2  118.72  3.000
 UVA  H11  C3  C4  119.89  3.000
 UVA  C2   C3  C4  121.40  3.000
 UVA  O1   S   O   117.43  3.000
 UVA  O1   S   C7  107.77  3.000
 UVA  O    S   C7  108.53  3.000
 UVA  C7   S   C6  104.03  3.000
 UVA  O1   S   C6  109.23  3.000
 UVA  O    S   C6  109.00  3.000
 UVA  H6   N   C1  116.74  3.000
 UVA  H6   N   C   115.25  3.000
 UVA  C1   N   C   122.39  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
 UVA  CONST_01  C1   C6  C5  C4     0.00   0.0  0
 UVA  CONST_02  C1   C2  C3  C4     0.00   0.0  0
 UVA  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 UVA  CONST_04  C2   C1  C6  C5     0.00   0.0  0
 UVA  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 UVA  CONST_06  C3   C2  C1  C6     0.00   0.0  0
 UVA  CONST_07  S    C6  C5  C4   180.00   0.0  0
 UVA  CONST_08  N    C1  C6  C5   180.00   0.0  0
 UVA  CONST_09  C3   C2  C1  N    180.00   0.0  0
 UVA  CONST_10  S    C6  C1  C2   180.00   0.0  0
 UVA  CONST_11  H10  C2  C3  C4   180.00   0.0  0
 UVA  CONST_12  H11  C3  C4  C5   180.00   0.0  0
 UVA  CONST_13  H1   C4  C5  C6   180.00   0.0  0
 UVA  CONST_14  H2   C5  C6  C1   180.00   0.0  0
 UVA  CONST_15  C    N   C1  C6   180.00   0.0  0
 UVA  CONST_16  C2   C1  N   C      0.00   0.0  0
 UVA  Var_01    O    S   C6  C5    12.17  30.0  2
 UVA  Var_02    H3   C7  S   C6   -56.92  30.0  3
 UVA  Var_03    H7   C   N   C1  -179.19  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
 UVA  plan-1  C4   0.020
 UVA  plan-1  C5   0.020
 UVA  plan-1  C6   0.020
 UVA  plan-1  C1   0.020
 UVA  plan-1  C2   0.020
 UVA  plan-1  C3   0.020
 UVA  plan-1  S    0.020
 UVA  plan-1  H1   0.020
 UVA  plan-1  H2   0.020
 UVA  plan-1  H10  0.020
 UVA  plan-1  H11  0.020
 UVA  plan-1  N    0.020
 UVA  plan-2  C    0.020
 UVA  plan-2  C1   0.020
 UVA  plan-2  H6   0.020
 UVA  plan-2  N    0.020

