# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:23:01 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Oc1ccccc1)C(=O)NCCS
#
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
 T6H  T6H  2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide  ligand  33  16  .  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_T6H
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
 T6H  C1   C  CT    0   0.064  15.5515  20.2071   0.1913
 T6H  N    N  NH1   0  -0.618  17.2104  20.1251  -1.5937
 T6H  C2   C  CR6   0   0.381  17.3561  21.2312   1.4816
 T6H  C3   C  CR16  0  -0.341  17.6947  22.3961   2.1705
 T6H  C4   C  CR16  0  -0.241  18.8028  22.4226   3.0001
 T6H  C    C  CH3   0  -0.670  15.0512  19.3299   1.3312
 T6H  O    O  O2    0  -0.501  16.2833  21.3400   0.6598
 T6H  C10  C  CH2   0  -0.282  18.0027  19.5413  -2.6507
 T6H  C11  C  CH2   0  -0.566  19.2884  18.8999  -2.1515
 T6H  C5   C  CR16  0  -0.273  19.5887  21.2884   3.1661
 T6H  C6   C  CR16  0  -0.245  19.2475  20.1307   2.4856
 T6H  C7   C  CR16  0  -0.372  18.1395  20.0902   1.6456
 T6H  C8   C  CH3   0  -0.657  14.3581  20.8036  -0.5535
 T6H  C9   C  C     0   0.533  16.3746  19.4034  -0.8329
 T6H  O1   O  O     0  -0.475  16.2105  18.2010  -0.9694
 T6H  S    S  S2    0  -0.256  20.4741  20.0923  -1.4547
 T6H  H1   H  HNH1  0   0.407  17.2885  21.1169  -1.4368
 T6H  H2   H  HCR6  0   0.262  17.0851  23.2820   2.0433
 T6H  H3   H  HCR6  0   0.257  19.0484  23.3360   3.5265
 T6H  H4   H  HCH3  0   0.246  14.5156  19.9482   2.0521
 T6H  H5   H  HCH3  0   0.251  14.3527  18.5887   0.9485
 T6H  H6   H  HCH3  0   0.250  15.8399  18.7973   1.8580
 T6H  H7   H  HCH2  0   0.262  18.2339  20.3279  -3.3676
 T6H  H8   H  HCH2  0   0.255  17.4108  18.7888  -3.1745
 T6H  H9   H  HCH2  0   0.280  19.0808  18.1261  -1.4134
 T6H  H10  H  HCH2  0   0.285  19.8035  18.4230  -2.9860
 T6H  H11  H  HCR6  0   0.253  20.4559  21.3093   3.8124
 T6H  H12  H  HCR6  0   0.261  19.8487  19.2375   2.5941
 T6H  H13  H  HCR6  0   0.286  17.9231  19.1624   1.1348
 T6H  H14  H  HCH3  0   0.251  13.7075  21.3343   0.1423
 T6H  H15  H  HCH3  0   0.248  14.6756  21.4968  -1.3329
 T6H  H16  H  HCH3  0   0.244  13.7761  20.0114  -1.0231
 T6H  H17  H  HSH1  0   0.222  19.8585  20.2921  -0.2820

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
 T6H  C10  C11  single    1.521  0.020  1.521
 T6H  C10  N    single    1.444  0.020  1.444
 T6H  C11  S    single    1.820  0.020  1.820
 T6H  N    C9   single    1.341  0.020  1.341
 T6H  O1   C9   double    1.221  0.020  1.221
 T6H  C9   C1   single    1.540  0.020  1.540
 T6H  C8   C1   single    1.528  0.020  1.528
 T6H  C1   O    single    1.428  0.020  1.428
 T6H  C1   C    single    1.523  0.020  1.523
 T6H  O    C2   single    1.356  0.020  1.356
 T6H  C7   C2   aromatic  1.394  0.020  1.394
 T6H  C7   C6   aromatic  1.391  0.020  1.391
 T6H  C2   C3   aromatic  1.395  0.020  1.395
 T6H  C6   C5   aromatic  1.385  0.020  1.385
 T6H  C3   C4   aromatic  1.385  0.020  1.385
 T6H  C5   C4   aromatic  1.390  0.020  1.390
 T6H  N    H1   single    0.860  0.020  1.020
 T6H  C3   H2   single    0.930  0.020  1.080
 T6H  C4   H3   single    0.930  0.020  1.080
 T6H  C    H4   single    0.970  0.020  1.090
 T6H  C    H5   single    0.970  0.020  1.090
 T6H  C    H6   single    0.970  0.020  1.090
 T6H  C10  H7   single    0.970  0.020  1.090
 T6H  C10  H8   single    0.970  0.020  1.090
 T6H  C11  H9   single    0.970  0.020  1.090
 T6H  C11  H10  single    0.970  0.020  1.090
 T6H  C5   H11  single    0.930  0.020  1.080
 T6H  C6   H12  single    0.930  0.020  1.080
 T6H  C7   H13  single    0.930  0.020  1.080
 T6H  C8   H14  single    0.970  0.020  1.090
 T6H  C8   H15  single    0.970  0.020  1.090
 T6H  C8   H16  single    0.970  0.020  1.090
 T6H  S    H17  single    1.200  0.020  1.300

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
 T6H  C9   C1   C8   107.27  3.000
 T6H  C8   C1   O    104.51  3.000
 T6H  C9   C1   O    110.99  3.000
 T6H  O    C1   C    112.33  3.000
 T6H  C8   C1   C    109.46  3.000
 T6H  C9   C1   C    111.89  3.000
 T6H  H1   N    C9   119.34  3.000
 T6H  H1   N    C10  118.00  3.000
 T6H  C9   N    C10  122.66  3.000
 T6H  C7   C2   O    125.58  3.000
 T6H  C7   C2   C3   119.28  3.000
 T6H  O    C2   C3   115.11  3.000
 T6H  H2   C3   C4   120.35  3.000
 T6H  H2   C3   C2   119.25  3.000
 T6H  C4   C3   C2   120.41  3.000
 T6H  H3   C4   C5   120.15  3.000
 T6H  H3   C4   C3   119.28  3.000
 T6H  C5   C4   C3   120.56  3.000
 T6H  H6   C    H5   107.59  3.000
 T6H  H6   C    H4   108.28  3.000
 T6H  H5   C    H4   107.67  3.000
 T6H  H6   C    C1   113.97  3.000
 T6H  H5   C    C1   109.88  3.000
 T6H  H4   C    C1   109.25  3.000
 T6H  C2   O    C1   122.73  3.000
 T6H  H8   C10  H7   107.28  3.000
 T6H  H8   C10  C11  108.98  3.000
 T6H  H7   C10  C11  109.95  3.000
 T6H  H8   C10  N    109.42  3.000
 T6H  H7   C10  N    107.84  3.000
 T6H  C11  C10  N    113.20  3.000
 T6H  H10  C11  H9   107.33  3.000
 T6H  H10  C11  S    105.77  3.000
 T6H  H9   C11  S    109.27  3.000
 T6H  H10  C11  C10  109.42  3.000
 T6H  H9   C11  C10  111.15  3.000
 T6H  S    C11  C10  113.58  3.000
 T6H  H11  C5   C6   120.47  3.000
 T6H  H11  C5   C4   120.59  3.000
 T6H  C6   C5   C4   118.95  3.000
 T6H  H12  C6   C7   118.62  3.000
 T6H  H12  C6   C5   120.24  3.000
 T6H  C7   C6   C5   121.14  3.000
 T6H  H13  C7   C6   118.02  3.000
 T6H  H13  C7   C2   122.31  3.000
 T6H  C6   C7   C2   119.67  3.000
 T6H  H16  C8   H15  108.04  3.000
 T6H  H16  C8   H14  108.08  3.000
 T6H  H15  C8   H14  108.69  3.000
 T6H  H16  C8   C1   110.09  3.000
 T6H  H15  C8   C1   111.67  3.000
 T6H  H14  C8   C1   110.18  3.000
 T6H  O1   C9   N    123.38  3.000
 T6H  O1   C9   C1   121.09  3.000
 T6H  N    C9   C1   115.44  3.000
 T6H  H17  S    C11   97.67  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
 T6H  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 T6H  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 T6H  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 T6H  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 T6H  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 T6H  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 T6H  CONST_07  O    C2   C3   C4   180.00   0.0  0
 T6H  CONST_08  C6   C7   C2   O    180.00   0.0  0
 T6H  CONST_09  H12  C6   C7   C2   180.00   0.0  0
 T6H  CONST_10  H3   C4   C3   C2   180.00   0.0  0
 T6H  CONST_11  H13  C7   C2   C3   180.00   0.0  0
 T6H  CONST_12  H11  C5   C4   C3   180.00   0.0  0
 T6H  CONST_13  H2   C3   C4   C5   180.00   0.0  0
 T6H  CONST_14  C10  N    C9   C1   180.00   0.0  0
 T6H  CONST_15  O1   C9   N    C10    0.00   0.0  0
 T6H  CONST_16  H1   N    C9   C1     0.00   0.0  0
 T6H  Var_01    C7   C2   O    C1    21.28  30.0  2
 T6H  Var_02    C9   C1   O    C2   -71.02  30.0  3
 T6H  Var_03    S    C11  C10  N    -65.81  30.0  3
 T6H  Var_04    C9   N    C10  C11  -82.66  30.0  3
 T6H  Var_05    H14  C8   C1   C     54.96  30.0  3
 T6H  Var_06    H4   C    C1   O     51.78  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
 T6H  plan-1  C2   0.020
 T6H  plan-1  C3   0.020
 T6H  plan-1  C4   0.020
 T6H  plan-1  O    0.020
 T6H  plan-1  C5   0.020
 T6H  plan-1  C6   0.020
 T6H  plan-1  C7   0.020
 T6H  plan-1  H2   0.020
 T6H  plan-1  H3   0.020
 T6H  plan-1  H11  0.020
 T6H  plan-1  H12  0.020
 T6H  plan-1  H13  0.020
 T6H  plan-2  C1   0.020
 T6H  plan-2  N    0.020
 T6H  plan-2  C10  0.020
 T6H  plan-2  C9   0.020
 T6H  plan-2  O1   0.020
 T6H  plan-2  H1   0.020

