# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:53:56 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: S-[2-(acetylamino)ethyl] hexadecanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)SCCNC(C)=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
 THT  THT  'S-[2-(acetylamino)ethyl] hexadecanethioate'  ligand  63  24  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_THT
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
 THT  C1    C  CH3   0  -0.781   1.2090   0.0180  -12.0847
 THT  C2    C  C     0   0.509   0.0924   0.0224  -11.0691
 THT  O2    O  O     0  -0.502  -1.0908   0.0635  -11.3767
 THT  N3    N  NH1   0  -0.627   0.4950  -0.0137   -9.7863
 THT  C4    C  CH2   0  -0.235  -0.4399  -0.0132   -8.6829
 THT  C5    C  CH2   0  -0.602   0.3314  -0.0375   -7.3721
 THT  S6    S  S2    0   0.007  -0.8653  -0.0392   -6.0110
 THT  C7    C  C     0   0.259   0.2169  -0.0412   -4.6024
 THT  O7    O  O     0  -0.384   1.4145  -0.0438   -4.7119
 THT  C8    C  CH2   0  -0.538  -0.5337  -0.0407   -3.2968
 THT  C9    C  CH2   0  -0.418   0.3593  -0.0391   -2.0648
 THT  C10   C  CH2   0  -0.417  -0.4616  -0.0375   -0.7809
 THT  C11   C  CH2   0  -0.414   0.4017  -0.0271    0.4745
 THT  C12   C  CH2   0  -0.413  -0.4159  -0.0254    1.7600
 THT  C13   C  CH2   0  -0.413   0.4416  -0.0156    3.0197
 THT  C14   C  CH2   0  -0.412  -0.3792  -0.0141    4.3033
 THT  C15   C  CH2   0  -0.412   0.4739  -0.0041    5.5659
 THT  C16   C  CH2   0  -0.412  -0.3508  -0.0029    6.8470
 THT  C17   C  CH2   0  -0.412   0.4982   0.0069    8.1125
 THT  C18   C  CH2   0  -0.411  -0.3311   0.0094    9.3907
 THT  C19   C  CH2   0  -0.412   0.5133   0.0179   10.6593
 THT  C20   C  CH2   0  -0.406  -0.3209   0.0181   11.9343
 THT  C21   C  CH2   0  -0.419   0.5170   0.0296   13.2073
 THT  C22   C  CH3   0  -0.662  -0.3333   0.0231   14.4704
 THT  HC11  H  HCH3  0   0.263   1.8633  -0.8432  -11.9447
 THT  HC12  H  HCH3  0   0.260   0.8036  -0.0110  -13.0926
 THT  HC13  H  HCH3  0   0.267   1.8238   0.9133  -11.9820
 THT  HN31  H  HNH1  0   0.406   1.4816  -0.0594   -9.5871
 THT  HC41  H  HCH2  0   0.248  -1.0993  -0.8828   -8.7455
 THT  HC42  H  HCH2  0   0.249  -1.0730   0.8765   -8.7270
 THT  HC51  H  HCH2  0   0.292   0.9716   0.8407   -7.2850
 THT  HC52  H  HCH2  0   0.291   0.9514  -0.9319   -7.3050
 THT  HC81  H  HCH2  0   0.279  -1.1962  -0.9126   -3.2895
 THT  HC82  H  HCH2  0   0.279  -1.1976   0.8301   -3.2907
 THT  HC91  H  HCH2  0   0.228   1.0133   0.8369   -2.0806
 THT  HC92  H  HCH2  0   0.228   1.0121  -0.9159   -2.0783
 THT  H101  H  HCH2  0   0.214  -1.1150  -0.9168   -0.7645
 THT  H102  H  HCH2  0   0.214  -1.1253   0.8342   -0.7722
 THT  H111  H  HCH2  0   0.209   1.0555   0.8518    0.4580
 THT  H112  H  HCH2  0   0.209   1.0651  -0.8992    0.4663
 THT  H121  H  HCH2  0   0.207  -1.0714  -0.9035    1.7745
 THT  H122  H  HCH2  0   0.207  -1.0790   0.8471    1.7668
 THT  H131  H  HCH2  0   0.207   1.0964   0.8630    3.0061
 THT  H132  H  HCH2  0   0.207   1.1053  -0.8876    3.0137
 THT  H141  H  HCH2  0   0.206  -1.0344  -0.8927    4.3159
 THT  H142  H  HCH2  0   0.206  -1.0432   0.8578    4.3077
 THT  H151  H  HCH2  0   0.206   1.1287   0.8747    5.5547
 THT  H152  H  HCH2  0   0.206   1.1379  -0.8760    5.5621
 THT  H161  H  HCH2  0   0.206  -1.0057  -0.8815    6.8576
 THT  H162  H  HCH2  0   0.206  -1.0150   0.8689    6.8500
 THT  H171  H  HCH2  0   0.206   1.1538   0.8852    8.1032
 THT  H172  H  HCH2  0   0.206   1.1614  -0.8655    8.1116
 THT  H181  H  HCH2  0   0.206  -0.9873  -0.8684    9.3988
 THT  H182  H  HCH2  0   0.206  -0.9938   0.8822    9.3912
 THT  H191  H  HCH2  0   0.206   1.1689   0.8961   10.6535
 THT  H192  H  HCH2  0   0.206   1.1766  -0.8545   10.6598
 THT  H201  H  HCH2  0   0.205  -0.9748  -0.8616   11.9404
 THT  H202  H  HCH2  0   0.205  -0.9869   0.8885   11.9323
 THT  H211  H  HCH2  0   0.210   1.1661   0.9110   13.2053
 THT  H212  H  HCH2  0   0.210   1.1846  -0.8378   13.2086
 THT  H221  H  HCH3  0   0.225   0.2807   0.0305   15.3717
 THT  H222  H  HCH3  0   0.215  -0.9864   0.8972   14.5081
 THT  H223  H  HCH3  0   0.215  -0.9686  -0.8639   14.5109

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
 THT  C1   C2    single  1.509  0.020  1.509
 THT  C1   HC11  single  0.970  0.020  1.090
 THT  C1   HC12  single  0.970  0.020  1.090
 THT  C1   HC13  single  0.970  0.020  1.090
 THT  C2   O2    double  1.223  0.020  1.223
 THT  C2   N3    single  1.345  0.020  1.345
 THT  N3   C4    single  1.446  0.020  1.446
 THT  N3   HN31  single  0.860  0.020  1.020
 THT  C4   C5    single  1.521  0.020  1.521
 THT  C4   HC41  single  0.970  0.020  1.090
 THT  C4   HC42  single  0.970  0.020  1.090
 THT  C5   S6    single  1.812  0.020  1.812
 THT  C5   HC51  single  0.970  0.020  1.090
 THT  C5   HC52  single  0.970  0.020  1.090
 THT  S6   C7    single  1.776  0.020  1.776
 THT  C7   O7    double  1.203  0.020  1.203
 THT  C7   C8    single  1.506  0.020  1.506
 THT  C8   C9    single  1.522  0.020  1.522
 THT  C8   HC81  single  0.970  0.020  1.090
 THT  C8   HC82  single  0.970  0.020  1.090
 THT  C9   C10   single  1.524  0.020  1.524
 THT  C9   HC91  single  0.970  0.020  1.090
 THT  C9   HC92  single  0.970  0.020  1.090
 THT  C10  C11   single  1.524  0.020  1.524
 THT  C10  H101  single  0.970  0.020  1.090
 THT  C10  H102  single  0.970  0.020  1.090
 THT  C11  C12   single  1.524  0.020  1.524
 THT  C11  H111  single  0.970  0.020  1.090
 THT  C11  H112  single  0.970  0.020  1.090
 THT  C12  C13   single  1.524  0.020  1.524
 THT  C12  H121  single  0.970  0.020  1.090
 THT  C12  H122  single  0.970  0.020  1.090
 THT  C13  C14   single  1.524  0.020  1.524
 THT  C13  H131  single  0.970  0.020  1.090
 THT  C13  H132  single  0.970  0.020  1.090
 THT  C14  C15   single  1.524  0.020  1.524
 THT  C14  H141  single  0.970  0.020  1.090
 THT  C14  H142  single  0.970  0.020  1.090
 THT  C15  C16   single  1.524  0.020  1.524
 THT  C15  H151  single  0.970  0.020  1.090
 THT  C15  H152  single  0.970  0.020  1.090
 THT  C16  C17   single  1.524  0.020  1.524
 THT  C16  H161  single  0.970  0.020  1.090
 THT  C16  H162  single  0.970  0.020  1.090
 THT  C17  C18   single  1.524  0.020  1.524
 THT  C17  H171  single  0.970  0.020  1.090
 THT  C17  H172  single  0.970  0.020  1.090
 THT  C18  C19   single  1.524  0.020  1.524
 THT  C18  H181  single  0.970  0.020  1.090
 THT  C18  H182  single  0.970  0.020  1.090
 THT  C19  C20   single  1.524  0.020  1.524
 THT  C19  H191  single  0.970  0.020  1.090
 THT  C19  H192  single  0.970  0.020  1.090
 THT  C20  C21   single  1.524  0.020  1.524
 THT  C20  H201  single  0.970  0.020  1.090
 THT  C20  H202  single  0.970  0.020  1.090
 THT  C21  C22   single  1.523  0.020  1.523
 THT  C21  H211  single  0.970  0.020  1.090
 THT  C21  H212  single  0.970  0.020  1.090
 THT  C22  H221  single  0.970  0.020  1.090
 THT  C22  H222  single  0.970  0.020  1.090
 THT  C22  H223  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
 THT  HC13  C1   HC12  108.63  3.000
 THT  HC13  C1   HC11  107.33  3.000
 THT  HC12  C1   HC11  108.77  3.000
 THT  HC13  C1   C2    110.56  3.000
 THT  HC12  C1   C2    110.37  3.000
 THT  HC11  C1   C2    111.08  3.000
 THT  N3    C2   O2    122.03  3.000
 THT  N3    C2   C1    114.85  3.000
 THT  O2    C2   C1    123.12  3.000
 THT  HN31  N3   C4    118.83  3.000
 THT  HN31  N3   C2    118.87  3.000
 THT  C4    N3   C2    122.29  3.000
 THT  HC42  C4   HC41  107.21  3.000
 THT  HC42  C4   C5    109.97  3.000
 THT  HC41  C4   C5    110.04  3.000
 THT  HC42  C4   N3    110.12  3.000
 THT  HC41  C4   N3    110.24  3.000
 THT  C5    C4   N3    109.25  3.000
 THT  HC52  C5   HC51  108.78  3.000
 THT  HC52  C5   S6    109.18  3.000
 THT  HC51  C5   S6    109.18  3.000
 THT  HC52  C5   C4    110.76  3.000
 THT  HC51  C5   C4    110.72  3.000
 THT  S6    C5   C4    108.20  3.000
 THT  C7    S6   C5    101.14  3.000
 THT  C8    C7   O7    125.12  3.000
 THT  C8    C7   S6    112.57  3.000
 THT  O7    C7   S6    122.31  3.000
 THT  HC82  C8   HC81  105.45  3.000
 THT  HC82  C8   C9    110.52  3.000
 THT  HC81  C8   C9    110.52  3.000
 THT  HC82  C8   C7    107.90  3.000
 THT  HC81  C8   C7    107.88  3.000
 THT  C9    C8   C7    114.16  3.000
 THT  HC92  C9   HC91  106.58  3.000
 THT  HC92  C9   C10   109.44  3.000
 THT  HC91  C9   C10   109.49  3.000
 THT  HC92  C9   C8    109.85  3.000
 THT  HC91  C9   C8    109.89  3.000
 THT  C10   C9   C8    111.47  3.000
 THT  H102  C10  H101  106.09  3.000
 THT  H102  C10  C11   109.34  3.000
 THT  H101  C10  C11   109.34  3.000
 THT  H102  C10  C9    109.50  3.000
 THT  H101  C10  C9    109.45  3.000
 THT  C11   C10  C9    112.89  3.000
 THT  H112  C11  H111  106.08  3.000
 THT  H112  C11  C12   109.40  3.000
 THT  H111  C11  C12   109.39  3.000
 THT  H112  C11  C10   109.36  3.000
 THT  H111  C11  C10   109.35  3.000
 THT  C12   C11  C10   113.03  3.000
 THT  H122  C12  H121  106.02  3.000
 THT  H122  C12  C13   109.29  3.000
 THT  H121  C12  C13   109.31  3.000
 THT  H122  C12  C11   109.32  3.000
 THT  H121  C12  C11   109.34  3.000
 THT  C13   C12  C11   113.30  3.000
 THT  H132  C13  H131  106.02  3.000
 THT  H132  C13  C14   109.37  3.000
 THT  H131  C13  C14   109.36  3.000
 THT  H132  C13  C12   109.34  3.000
 THT  H131  C13  C12   109.33  3.000
 THT  C14   C13  C12   113.16  3.000
 THT  H142  C14  H141  106.00  3.000
 THT  H142  C14  C15   109.31  3.000
 THT  H141  C14  C15   109.30  3.000
 THT  H142  C14  C13   109.30  3.000
 THT  H141  C14  C13   109.32  3.000
 THT  C15   C14  C13   113.36  3.000
 THT  H152  C15  H151  106.01  3.000
 THT  H152  C15  C16   109.36  3.000
 THT  H151  C15  C16   109.35  3.000
 THT  H152  C15  C14   109.33  3.000
 THT  H151  C15  C14   109.35  3.000
 THT  C16   C15  C14   113.18  3.000
 THT  H162  C16  H161  106.00  3.000
 THT  H162  C16  C17   109.29  3.000
 THT  H161  C16  C17   109.28  3.000
 THT  H162  C16  C15   109.32  3.000
 THT  H161  C16  C15   109.32  3.000
 THT  C17   C16  C15   113.37  3.000
 THT  H172  C17  H171  106.02  3.000
 THT  H172  C17  C18   109.35  3.000
 THT  H171  C17  C18   109.35  3.000
 THT  H172  C17  C16   109.35  3.000
 THT  H171  C17  C16   109.36  3.000
 THT  C18   C17  C16   113.16  3.000
 THT  H182  C18  H181  106.01  3.000
 THT  H182  C18  C19   109.28  3.000
 THT  H181  C18  C19   109.28  3.000
 THT  H182  C18  C17   109.32  3.000
 THT  H181  C18  C17   109.32  3.000
 THT  C19   C18  C17   113.38  3.000
 THT  H192  C19  H191  106.02  3.000
 THT  H192  C19  C20   109.33  3.000
 THT  H191  C19  C20   109.38  3.000
 THT  H192  C19  C18   109.35  3.000
 THT  H191  C19  C18   109.36  3.000
 THT  C20   C19  C18   113.16  3.000
 THT  H202  C20  H201  105.95  3.000
 THT  H202  C20  C21   109.24  3.000
 THT  H201  C20  C21   109.23  3.000
 THT  H202  C20  C19   109.35  3.000
 THT  H201  C20  C19   109.34  3.000
 THT  C21   C20  C19   113.45  3.000
 THT  H212  C21  H211  106.05  3.000
 THT  H212  C21  C22   109.64  3.000
 THT  H211  C21  C22   109.64  3.000
 THT  H212  C21  C20   109.29  3.000
 THT  H211  C21  C20   109.30  3.000
 THT  C22   C21  C20   112.69  3.000
 THT  H223  C22  H222  107.53  3.000
 THT  H223  C22  H221  107.61  3.000
 THT  H222  C22  H221  107.62  3.000
 THT  H223  C22  C21   111.05  3.000
 THT  H222  C22  C21   111.05  3.000
 THT  H221  C22  C21   111.78  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
 THT  CONST_01  C4    N3   C2   C1    180.00   0.0  0
 THT  CONST_02  C4    N3   C2   O2      0.00   0.0  0
 THT  CONST_03  HN31  N3   C2   C1      0.00   0.0  0
 THT  Var_01    C5    C4   N3   C2   -179.14  30.0  3
 THT  Var_02    S6    C5   C4   N3   -179.91  30.0  3
 THT  Var_03    O7    C7   S6   C5     -0.15  30.0  3
 THT  Var_04    C9    C8   C7   S6   -179.86  30.0  3
 THT  Var_05    C10   C9   C8   C7    179.96  30.0  3
 THT  Var_06    C11   C10  C9   C8   -179.64  30.0  3
 THT  Var_07    C12   C11  C10  C9    179.99  30.0  3
 THT  Var_08    C13   C12  C11  C10   179.97  30.0  3
 THT  Var_09    C14   C13  C12  C11  -179.99  30.0  3
 THT  Var_10    C15   C14  C13  C12  -179.99  30.0  3
 THT  Var_11    C16   C15  C14  C13  -179.99  30.0  3
 THT  Var_12    C17   C16  C15  C14   179.99  30.0  3
 THT  Var_13    C18   C17  C16  C15   179.95  30.0  3
 THT  Var_14    C19   C18  C17  C16   179.95  30.0  3
 THT  Var_15    C20   C19  C18  C17  -179.91  30.0  3
 THT  Var_16    C21   C20  C19  C18  -179.87  30.0  3
 THT  Var_17    C22   C21  C20  C19  -179.73  30.0  3
 THT  Var_18    HC11  C1   C2   O2   -124.50  30.0  3
 THT  Var_19    H221  C22  C21  C20   179.95  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
 THT  plan-1  C1    0.020
 THT  plan-1  C2    0.020
 THT  plan-1  O2    0.020
 THT  plan-1  N3    0.020
 THT  plan-1  C4    0.020
 THT  plan-1  HN31  0.020
 THT  plan-2  S6    0.020
 THT  plan-2  C7    0.020
 THT  plan-2  O7    0.020
 THT  plan-2  C8    0.020

