# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:55:01 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC1=C(O)C(=O)c2scnc2C1=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
 DBT  DBT  5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione  ligand  36  19  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DBT
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
 DBT  O6    O  OH1   0  -0.589   2.6147  -0.5085  -0.5001
 DBT  C6    C  CR6   0   0.275   1.4348  -0.4259  -1.0983
 DBT  C5    C  CR6   0  -0.180   0.2947  -0.7946  -0.4748
 DBT  C4    C  CR6   0   0.369  -0.9977  -0.6584  -1.1625
 DBT  O4    O  O     0  -0.367  -2.0497  -0.9588  -0.6391
 DBT  C4A   C  CR56  0   0.291  -0.9807  -0.1264  -2.5493
 DBT  C7A   C  CR56  0  -0.435   0.1906   0.2181  -3.1567
 DBT  S1    S  S2    0   0.338  -0.1094   0.7927  -4.7337
 DBT  C2    C  CR15  0  -0.208  -1.7835   0.5274  -4.4561
 DBT  N3    N  N     0  -0.355  -2.0973   0.0503  -3.2907
 DBT  C7    C  CR6   0   0.353   1.4749   0.1005  -2.4998
 DBT  O7    O  O     0  -0.367   2.5347   0.3980  -3.0062
 DBT  C8    C  CH2   0  -0.477   0.2912  -1.2917   0.9383
 DBT  C9    C  CH2   0  -0.414   0.0762  -0.1584   1.9468
 DBT  C10   C  CH2   0  -0.417   0.0572  -0.6547   3.3868
 DBT  C11   C  CH2   0  -0.412  -0.1744   0.4657   4.3932
 DBT  C12   C  CH2   0  -0.406  -0.1923  -0.0138   5.8391
 DBT  C13   C  CH2   0  -0.418  -0.4645   1.1051   6.8379
 DBT  C14   C  CH3   0  -0.662  -0.4681   0.6242   8.2825
 DBT  HO6   H  HOH1  0   0.484   3.3144  -0.2298  -1.1118
 DBT  H2    H  HCR5  0   0.325  -2.5059   0.7558  -5.2273
 DBT  H81   H  HCH2  0   0.248   1.2318  -1.7994   1.1582
 DBT  H82   H  HCH2  0   0.248  -0.4967  -2.0371   1.0616
 DBT  H91   H  HCH2  0   0.223  -0.8669   0.3488   1.7241
 DBT  H92   H  HCH2  0   0.225   0.8666   0.5885   1.8250
 DBT  H101  H  HCH2  0   0.212   1.0041  -1.1572   3.6112
 DBT  H102  H  HCH2  0   0.212  -0.7257  -1.4122   3.5006
 DBT  H111  H  HCH2  0   0.207  -1.1235   0.9627   4.1648
 DBT  H112  H  HCH2  0   0.208   0.6035   1.2276   4.2725
 DBT  H121  H  HCH2  0   0.206   0.7668  -0.4856   6.0790
 DBT  H122  H  HCH2  0   0.206  -0.9526  -0.7943   5.9552
 DBT  H131  H  HCH2  0   0.210  -1.4276   1.5688   6.6044
 DBT  H132  H  HCH2  0   0.210   0.2878   1.8900   6.7145
 DBT  H141  H  HCH3  0   0.225  -0.6751   1.4402   8.9762
 DBT  H142  H  HCH3  0   0.215  -1.2271  -0.1442   8.4425
 DBT  H143  H  HCH3  0   0.215   0.4969   0.1936   8.5567

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
 DBT  O6   C6    single    1.325  0.020  1.325
 DBT  O6   HO6   single    0.850  0.020  0.980
 DBT  C6   C5    double    1.351  0.020  1.351
 DBT  C6   C7    single    1.498  0.020  1.498
 DBT  C5   C4    single    1.470  0.020  1.470
 DBT  C5   C8    single    1.498  0.020  1.498
 DBT  C4   O4    double    1.213  0.020  1.213
 DBT  C4   C4A   single    1.485  0.020  1.485
 DBT  C4A  C7A   aromatic  1.364  0.020  1.364
 DBT  C4A  N3    aromatic  1.352  0.020  1.352
 DBT  C7A  S1    aromatic  1.705  0.020  1.705
 DBT  C7A  C7    single    1.447  0.020  1.447
 DBT  S1   C2    aromatic  1.718  0.020  1.718
 DBT  C2   N3    aromatic  1.298  0.020  1.298
 DBT  C2   H2    single    0.930  0.020  1.080
 DBT  C7   O7    double    1.212  0.020  1.212
 DBT  C8   C9    single    1.532  0.020  1.532
 DBT  C8   H81   single    0.970  0.020  1.090
 DBT  C8   H82   single    0.970  0.020  1.090
 DBT  C9   C10   single    1.523  0.020  1.523
 DBT  C9   H91   single    0.970  0.020  1.090
 DBT  C9   H92   single    0.970  0.020  1.090
 DBT  C10  C11   single    1.524  0.020  1.524
 DBT  C10  H101  single    0.970  0.020  1.090
 DBT  C10  H102  single    0.970  0.020  1.090
 DBT  C11  C12   single    1.523  0.020  1.523
 DBT  C11  H111  single    0.970  0.020  1.090
 DBT  C11  H112  single    0.970  0.020  1.090
 DBT  C12  C13   single    1.524  0.020  1.524
 DBT  C12  H121  single    0.970  0.020  1.090
 DBT  C12  H122  single    0.970  0.020  1.090
 DBT  C13  C14   single    1.523  0.020  1.523
 DBT  C13  H131  single    0.970  0.020  1.090
 DBT  C13  H132  single    0.970  0.020  1.090
 DBT  C14  H141  single    0.970  0.020  1.090
 DBT  C14  H142  single    0.970  0.020  1.090
 DBT  C14  H143  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
 DBT  HO6   O6   C6    109.85  3.000
 DBT  C7    C6   C5    123.41  3.000
 DBT  C7    C6   O6    114.86  3.000
 DBT  C5    C6   O6    121.74  3.000
 DBT  C8    C5   C4    118.03  3.000
 DBT  C8    C5   C6    121.87  3.000
 DBT  C4    C5   C6    120.05  3.000
 DBT  C4A   C4   O4    120.11  3.000
 DBT  C4A   C4   C5    117.37  3.000
 DBT  O4    C4   C5    122.52  3.000
 DBT  N3    C4A  C7A   115.60  3.000
 DBT  N3    C4A  C4    123.32  3.000
 DBT  C7A   C4A  C4    121.08  3.000
 DBT  C7    C7A  S1    127.11  3.000
 DBT  C7    C7A  C4A   122.65  3.000
 DBT  S1    C7A  C4A   110.24  3.000
 DBT  C2    S1   C7A    88.28  3.000
 DBT  H2    C2   N3    123.83  3.000
 DBT  H2    C2   S1    120.22  3.000
 DBT  N3    C2   S1    115.95  3.000
 DBT  C2    N3   C4A   109.93  3.000
 DBT  O7    C7   C7A   124.51  3.000
 DBT  O7    C7   C6    120.06  3.000
 DBT  C7A   C7   C6    115.44  3.000
 DBT  H82   C8   H81   106.36  3.000
 DBT  H82   C8   C9    109.23  3.000
 DBT  H81   C8   C9    109.41  3.000
 DBT  H82   C8   C5    109.57  3.000
 DBT  H81   C8   C5    110.03  3.000
 DBT  C9    C8   C5    112.07  3.000
 DBT  H92   C9   H91   106.48  3.000
 DBT  H92   C9   C10   109.67  3.000
 DBT  H91   C9   C10   109.44  3.000
 DBT  H92   C9   C8    109.28  3.000
 DBT  H91   C9   C8    109.27  3.000
 DBT  C10   C9   C8    112.52  3.000
 DBT  H102  C10  H101  106.22  3.000
 DBT  H102  C10  C11   109.35  3.000
 DBT  H101  C10  C11   109.48  3.000
 DBT  H102  C10  C9    109.42  3.000
 DBT  H101  C10  C9    109.41  3.000
 DBT  C11   C10  C9    112.75  3.000
 DBT  H112  C11  H111  106.06  3.000
 DBT  H112  C11  C12   109.38  3.000
 DBT  H111  C11  C12   109.30  3.000
 DBT  H112  C11  C10   109.31  3.000
 DBT  H111  C11  C10   109.12  3.000
 DBT  C12   C11  C10   113.41  3.000
 DBT  H122  C12  H121  106.11  3.000
 DBT  H122  C12  C13   109.24  3.000
 DBT  H121  C12  C13   109.21  3.000
 DBT  H122  C12  C11   109.45  3.000
 DBT  H121  C12  C11   109.45  3.000
 DBT  C13   C12  C11   113.14  3.000
 DBT  H132  C13  H131  106.09  3.000
 DBT  H132  C13  C14   109.58  3.000
 DBT  H131  C13  C14   109.53  3.000
 DBT  H132  C13  C12   109.26  3.000
 DBT  H131  C13  C12   109.18  3.000
 DBT  C14   C13  C12   112.97  3.000
 DBT  H143  C14  H142  107.46  3.000
 DBT  H143  C14  H141  107.64  3.000
 DBT  H142  C14  H141  107.54  3.000
 DBT  H143  C14  C13   111.15  3.000
 DBT  H142  C14  C13   111.28  3.000
 DBT  H141  C14  C13   111.57  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
 DBT  CONST_01  C2    S1   C7A  C4A     0.00   0.0  0
 DBT  CONST_02  S1    C2   N3   C4A     0.00   0.0  0
 DBT  CONST_03  C2    N3   C4A  C7A     0.00   0.0  0
 DBT  CONST_04  N3    C2   S1   C7A     0.00   0.0  0
 DBT  CONST_05  N3    C4A  C7A  S1      0.00   0.0  0
 DBT  CONST_06  H2    C2   N3   C4A   180.00   0.0  0
 DBT  Var_01    C9    C8   C5   C6     91.60  30.0  3
 DBT  Var_02    C10   C9   C8   C5    179.44  30.0  3
 DBT  Var_03    C11   C10  C9   C8   -179.26  30.0  3
 DBT  Var_04    C12   C11  C10  C9   -179.84  30.0  3
 DBT  Var_05    C13   C12  C11  C10  -178.33  30.0  3
 DBT  Var_06    C14   C13  C12  C11  -179.43  30.0  3
 DBT  Var_07    H141  C14  C13  C12  -179.41  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
 DBT  plan-1  O6   0.020
 DBT  plan-1  C6   0.020
 DBT  plan-1  C5   0.020
 DBT  plan-1  C4   0.020
 DBT  plan-1  O4   0.020
 DBT  plan-1  C4A  0.020
 DBT  plan-1  C7A  0.020
 DBT  plan-1  S1   0.020
 DBT  plan-1  C2   0.020
 DBT  plan-1  N3   0.020
 DBT  plan-1  C7   0.020
 DBT  plan-1  O7   0.020
 DBT  plan-1  C8   0.020
 DBT  plan-1  H2   0.020

