# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:22:26 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2,4,6-trimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(c(C)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
 F1A  F1A  2,4,6-trimethylbenzenesulfonamide  ligand  26  13  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F1A
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
 F1A  N     N  NC2   0  -0.882   2.2249   0.5721  -1.4115
 F1A  S     S  S     0   1.343   1.8387   0.0268   0.1036
 F1A  O1    O  OS    0  -0.643   2.3693  -1.3055   0.3533
 F1A  O2    O  OS    0  -0.665   2.2589   1.0689   1.0301
 F1A  C1    C  CR6   0  -0.377   0.0588  -0.0274   0.0102
 F1A  C2    C  CR6   0   0.209  -0.6280   1.2038  -0.0376
 F1A  C3    C  CR16  0  -0.374  -2.0153   1.1756  -0.0604
 F1A  C4    C  CR6   0   0.160  -2.7351  -0.0120  -0.0396
 F1A  C5    C  CR16  0  -0.384  -2.0262  -1.2016  -0.0162
 F1A  C6    C  CR6   0   0.183  -0.6330  -1.2509   0.0025
 F1A  C7    C  CH3   0  -0.732   0.0234   2.5601  -0.0664
 F1A  C9    C  CH3   0  -0.716  -0.0219  -2.6279   0.0024
 F1A  C8    C  CH3   0  -0.725  -4.2328   0.0015  -0.0707
 F1A  HN1   H  HNC2  0   0.413   2.1176  -0.1458  -2.1208
 F1A  HN2   H  HNC2  0   0.417   3.1672   0.9512  -1.4367
 F1A  H3    H  HCR6  0   0.254  -2.5514   2.1172  -0.0966
 F1A  H71C  H  HCH3  0   0.254   0.8395   2.6185  -0.7833
 F1A  H72C  H  HCH3  0   0.248  -0.7173   3.3084  -0.3414
 F1A  H73C  H  HCH3  0   0.260   0.4222   2.8334   0.9089
 F1A  H5    H  HCR6  0   0.254  -2.5739  -2.1367  -0.0146
 F1A  H81C  H  HCH3  0   0.256  -4.5958   0.2667  -1.0653
 F1A  H82C  H  HCH3  0   0.249  -4.6489  -0.9714   0.1861
 F1A  H83C  H  HCH3  0   0.251  -4.6350   0.7389   0.6240
 F1A  H91C  H  HCH3  0   0.255   0.4860  -2.8531   0.9381
 F1A  H92C  H  HCH3  0   0.246  -0.8123  -3.3643  -0.1281
 F1A  H93C  H  HCH3  0   0.247   0.6961  -2.7699  -0.8020

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
 F1A  N   S     single    1.656  0.020  1.656
 F1A  S   O1    double    1.456  0.020  1.456
 F1A  S   O2    double    1.456  0.020  1.456
 F1A  S   C1    single    1.783  0.020  1.783
 F1A  C1  C2    aromatic  1.411  0.020  1.411
 F1A  C1  C6    aromatic  1.406  0.020  1.406
 F1A  C2  C3    aromatic  1.388  0.020  1.388
 F1A  C2  C7    single    1.505  0.020  1.505
 F1A  C3  C4    aromatic  1.389  0.020  1.389
 F1A  C4  C5    aromatic  1.385  0.020  1.385
 F1A  C4  C8    single    1.498  0.020  1.498
 F1A  C5  C6    aromatic  1.394  0.020  1.394
 F1A  C6  C9    single    1.507  0.020  1.507
 F1A  N   HN1   single    0.890  0.020  1.040
 F1A  N   HN2   single    0.890  0.020  1.040
 F1A  C3  H3    single    0.930  0.020  1.080
 F1A  C7  H71C  single    0.970  0.020  1.090
 F1A  C7  H72C  single    0.970  0.020  1.090
 F1A  C7  H73C  single    0.970  0.020  1.090
 F1A  C5  H5    single    0.930  0.020  1.080
 F1A  C8  H81C  single    0.970  0.020  1.090
 F1A  C8  H82C  single    0.970  0.020  1.090
 F1A  C8  H83C  single    0.970  0.020  1.090
 F1A  C9  H91C  single    0.970  0.020  1.090
 F1A  C9  H92C  single    0.970  0.020  1.090
 F1A  C9  H93C  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
 F1A  HN2   N   HN1   110.16  3.000
 F1A  HN2   N   S     111.21  3.000
 F1A  HN1   N   S     112.45  3.000
 F1A  C1    S   O2    110.07  3.000
 F1A  C1    S   O1    110.18  3.000
 F1A  O2    S   O1    116.14  3.000
 F1A  C1    S   N     101.24  3.000
 F1A  O2    S   N     106.21  3.000
 F1A  O1    S   N     111.92  3.000
 F1A  C6    C1  C2    121.32  3.000
 F1A  C6    C1  S     121.20  3.000
 F1A  C2    C1  S     117.47  3.000
 F1A  C7    C2  C3    116.79  3.000
 F1A  C7    C2  C1    125.20  3.000
 F1A  C3    C2  C1    118.01  3.000
 F1A  H3    C3  C4    119.13  3.000
 F1A  H3    C3  C2    118.51  3.000
 F1A  C4    C3  C2    122.36  3.000
 F1A  C8    C4  C5    121.32  3.000
 F1A  C8    C4  C3    120.67  3.000
 F1A  C5    C4  C3    118.00  3.000
 F1A  H5    C5  C6    118.33  3.000
 F1A  H5    C5  C4    118.85  3.000
 F1A  C6    C5  C4    122.83  3.000
 F1A  C9    C6  C5    115.96  3.000
 F1A  C9    C6  C1    126.58  3.000
 F1A  C5    C6  C1    117.46  3.000
 F1A  H73C  C7  H72C  107.65  3.000
 F1A  H73C  C7  H71C  107.59  3.000
 F1A  H72C  C7  H71C  107.89  3.000
 F1A  H73C  C7  C2    111.58  3.000
 F1A  H72C  C7  C2    109.26  3.000
 F1A  H71C  C7  C2    112.69  3.000
 F1A  H93C  C9  H92C  107.60  3.000
 F1A  H93C  C9  H91C  107.51  3.000
 F1A  H92C  C9  H91C  107.59  3.000
 F1A  H93C  C9  C6    112.78  3.000
 F1A  H92C  C9  C6    108.90  3.000
 F1A  H91C  C9  C6    112.23  3.000
 F1A  H83C  C8  H82C  108.25  3.000
 F1A  H83C  C8  H81C  107.08  3.000
 F1A  H82C  C8  H81C  107.76  3.000
 F1A  H83C  C8  C4    111.21  3.000
 F1A  H82C  C8  C4    111.66  3.000
 F1A  H81C  C8  C4    110.70  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
 F1A  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 F1A  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 F1A  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 F1A  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 F1A  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 F1A  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 F1A  CONST_07  C3    C2  C1  S   180.00   0.0  0
 F1A  CONST_08  C5    C6  C1  S   180.00   0.0  0
 F1A  CONST_09  C9    C6  C1  C2  180.00   0.0  0
 F1A  CONST_10  C8    C4  C3  C2  180.00   0.0  0
 F1A  CONST_11  C7    C2  C3  C4  180.00   0.0  0
 F1A  CONST_12  C9    C6  C5  C4  180.00   0.0  0
 F1A  CONST_13  C7    C2  C1  C6  180.00   0.0  0
 F1A  CONST_14  C8    C4  C5  C6  180.00   0.0  0
 F1A  CONST_15  H3    C3  C2  C1  180.00   0.0  0
 F1A  CONST_16  H5    C5  C6  C1  180.00   0.0  0
 F1A  Var_01    C2    C1  S   N   -70.20  30.0  2
 F1A  Var_02    H71C  C7  C2  C1   46.56  30.0  2
 F1A  Var_03    H91C  C9  C6  C1   67.88  30.0  2
 F1A  Var_04    H81C  C8  C4  C3   73.43  30.0  2
 F1A  Var_05    HN1   N   S   C1  -74.77  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
 F1A  plan-1  S   0.020
 F1A  plan-1  C1  0.020
 F1A  plan-1  C2  0.020
 F1A  plan-1  C3  0.020
 F1A  plan-1  C4  0.020
 F1A  plan-1  C5  0.020
 F1A  plan-1  C6  0.020
 F1A  plan-1  C7  0.020
 F1A  plan-1  C9  0.020
 F1A  plan-1  C8  0.020
 F1A  plan-1  H3  0.020
 F1A  plan-1  H5  0.020

