# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:27:33 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC1=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
 UHD  UHD  6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione  ligand  48  23  .  2022-07-22  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_UHD
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
 UHD  C2    C  CR15  0  -0.208  -6.5534  -1.7297   0.1012
 UHD  N3    N  N     0  -0.354  -5.4336  -1.9387  -0.5206
 UHD  C4    C  CR56  0   0.289  -4.6179  -0.8710  -0.3713
 UHD  C7    C  CR56  0  -0.435  -5.1213   0.1573   0.3696
 UHD  C7A   C  CR6   0   0.353  -4.3781   1.3739   0.6235
 UHD  O7    O  O     0  -0.367  -4.7880   2.3038   1.2834
 UHD  C6    C  CR6   0   0.276  -3.0166   1.4356   0.0046
 UHD  O6    O  OH1   0  -0.588  -2.3424   2.5508   0.2443
 UHD  C4A   C  CR6   0   0.367  -3.2589  -0.7952  -0.9651
 UHD  O4    O  O     0  -0.367  -2.8193  -1.7299  -1.6005
 UHD  C5    C  CR6   0  -0.180  -2.4947   0.4426  -0.7474
 UHD  C8    C  CH2   0  -0.477  -1.1201   0.5387  -1.3350
 UHD  C9    C  CH2   0  -0.413  -0.0272   0.1015  -0.3546
 UHD  C10   C  CH2   0  -0.417   1.3592   0.1639  -0.9819
 UHD  C11   C  CH2   0  -0.413   2.4824  -0.1441   0.0002
 UHD  C12   C  CH2   0  -0.412   3.8641  -0.0765  -0.6394
 UHD  C13   C  CH2   0  -0.412   5.0050  -0.2380   0.3572
 UHD  C14   C  CH2   0  -0.411   6.3814  -0.1578  -0.2918
 UHD  C15   C  CH2   0  -0.411   7.5282  -0.2246   0.7094
 UHD  C16   C  CH2   0  -0.406   8.9009  -0.1270   0.0556
 UHD  C17   C  CH2   0  -0.419  10.0520  -0.1688   1.0536
 UHD  C18   C  CH3   0  -0.662  11.4156  -0.0548   0.3859
 UHD  S1    S  S2    0   0.337  -6.6936  -0.2215   0.9106
 UHD  H2    H  HCR5  0   0.326  -7.3687  -2.4391   0.1259
 UHD  HO6   H  HOH1  0   0.484  -2.8729   3.1487   0.7943
 UHD  H81   H  HCH2  0   0.247  -0.9240   1.5636  -1.6567
 UHD  H82   H  HCH2  0   0.248  -1.0701  -0.0821  -2.2310
 UHD  H91   H  HCH2  0   0.224  -0.2319  -0.9157  -0.0079
 UHD  H92   H  HCH2  0   0.223  -0.0572   0.7439   0.5304
 UHD  H101  H  HCH2  0   0.211   1.5195   1.1628  -1.4027
 UHD  H102  H  HCH2  0   0.213   1.4066  -0.5321  -1.8264
 UHD  H111  H  HCH2  0   0.209   2.3284  -1.1358   0.4392
 UHD  H112  H  HCH2  0   0.207   2.4361   0.5671   0.8327
 UHD  H121  H  HCH2  0   0.205   3.9737   0.8854  -1.1530
 UHD  H122  H  HCH2  0   0.208   3.9444  -0.8437  -1.4172
 UHD  H131  H  HCH2  0   0.207   4.9044  -1.1943   0.8826
 UHD  H132  H  HCH2  0   0.206   4.9218   0.5390   1.1254
 UHD  H141  H  HCH2  0   0.205   6.4562   0.7747  -0.8629
 UHD  H142  H  HCH2  0   0.207   6.4880  -0.9674  -1.0221
 UHD  H151  H  HCH2  0   0.206   7.4620  -1.1577   1.2804
 UHD  H152  H  HCH2  0   0.206   7.4161   0.5848   1.4394
 UHD  H161  H  HCH2  0   0.205   8.9597   0.8009  -0.5250
 UHD  H162  H  HCH2  0   0.206   9.0193  -0.9421  -0.6670
 UHD  H171  H  HCH2  0   0.210   9.9995  -1.0991   1.6279
 UHD  H172  H  HCH2  0   0.210   9.9302   0.6419   1.7785
 UHD  H181  H  HCH3  0   0.215  11.5068   0.8857  -0.1612
 UHD  H182  H  HCH3  0   0.225  12.2264  -0.0935   1.1142
 UHD  H183  H  HCH3  0   0.215  11.5742  -0.8651  -0.3287

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
 UHD  C2   N3    aromatic  1.298  0.020  1.298
 UHD  C2   S1    aromatic  1.717  0.020  1.717
 UHD  C2   H2    single    0.930  0.020  1.080
 UHD  N3   C4    aromatic  1.352  0.020  1.352
 UHD  C4   C7    aromatic  1.364  0.020  1.364
 UHD  C4   C4A   single    1.485  0.020  1.485
 UHD  C7   C7A   single    1.448  0.020  1.448
 UHD  C7   S1    aromatic  1.705  0.020  1.705
 UHD  C7A  O7    double    1.212  0.020  1.212
 UHD  C7A  C6    single    1.497  0.020  1.497
 UHD  C6   O6    single    1.325  0.020  1.325
 UHD  C6   C5    double    1.351  0.020  1.351
 UHD  O6   HO6   single    0.850  0.020  0.980
 UHD  C4A  O4    double    1.213  0.020  1.213
 UHD  C4A  C5    single    1.471  0.020  1.471
 UHD  C5   C8    single    1.498  0.020  1.498
 UHD  C8   C9    single    1.532  0.020  1.532
 UHD  C8   H81   single    0.970  0.020  1.090
 UHD  C8   H82   single    0.970  0.020  1.090
 UHD  C9   C10   single    1.523  0.020  1.523
 UHD  C9   H91   single    0.970  0.020  1.090
 UHD  C9   H92   single    0.970  0.020  1.090
 UHD  C10  C11   single    1.523  0.020  1.523
 UHD  C10  H101  single    0.970  0.020  1.090
 UHD  C10  H102  single    0.970  0.020  1.090
 UHD  C11  C12   single    1.524  0.020  1.524
 UHD  C11  H111  single    0.970  0.020  1.090
 UHD  C11  H112  single    0.970  0.020  1.090
 UHD  C12  C13   single    1.523  0.020  1.523
 UHD  C12  H121  single    0.970  0.020  1.090
 UHD  C12  H122  single    0.970  0.020  1.090
 UHD  C13  C14   single    1.524  0.020  1.524
 UHD  C13  H131  single    0.970  0.020  1.090
 UHD  C13  H132  single    0.970  0.020  1.090
 UHD  C14  C15   single    1.524  0.020  1.524
 UHD  C14  H141  single    0.970  0.020  1.090
 UHD  C14  H142  single    0.970  0.020  1.090
 UHD  C15  C16   single    1.524  0.020  1.524
 UHD  C15  H151  single    0.970  0.020  1.090
 UHD  C15  H152  single    0.970  0.020  1.090
 UHD  C16  C17   single    1.524  0.020  1.524
 UHD  C16  H161  single    0.970  0.020  1.090
 UHD  C16  H162  single    0.970  0.020  1.090
 UHD  C17  C18   single    1.523  0.020  1.523
 UHD  C17  H171  single    0.970  0.020  1.090
 UHD  C17  H172  single    0.970  0.020  1.090
 UHD  C18  H181  single    0.970  0.020  1.090
 UHD  C18  H182  single    0.970  0.020  1.090
 UHD  C18  H183  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
 UHD  H2    C2   S1    120.26  3.000
 UHD  H2    C2   N3    123.79  3.000
 UHD  S1    C2   N3    115.95  3.000
 UHD  C4    N3   C2    109.91  3.000
 UHD  C4A   C4   C7    121.10  3.000
 UHD  C4A   C4   N3    123.25  3.000
 UHD  C7    C4   N3    115.64  3.000
 UHD  S1    C7   C7A   127.17  3.000
 UHD  S1    C7   C4    110.19  3.000
 UHD  C7A   C7   C4    122.64  3.000
 UHD  C6    C7A  O7    120.09  3.000
 UHD  C6    C7A  C7    115.40  3.000
 UHD  O7    C7A  C7    124.52  3.000
 UHD  C5    C6   O6    121.53  3.000
 UHD  C5    C6   C7A   123.47  3.000
 UHD  O6    C6   C7A   115.00  3.000
 UHD  HO6   O6   C6    110.06  3.000
 UHD  C5    C4A  O4    122.54  3.000
 UHD  C5    C4A  C4    117.34  3.000
 UHD  O4    C4A  C4    120.12  3.000
 UHD  C8    C5   C4A   118.21  3.000
 UHD  C8    C5   C6    121.72  3.000
 UHD  C4A   C5   C6    120.02  3.000
 UHD  H82   C8   H81   106.48  3.000
 UHD  H82   C8   C9    109.30  3.000
 UHD  H81   C8   C9    109.17  3.000
 UHD  H82   C8   C5    109.13  3.000
 UHD  H81   C8   C5    109.91  3.000
 UHD  C9    C8   C5    112.67  3.000
 UHD  H92   C9   H91   106.52  3.000
 UHD  H92   C9   C10   109.52  3.000
 UHD  H91   C9   C10   109.82  3.000
 UHD  H92   C9   C8    109.30  3.000
 UHD  H91   C9   C8    109.55  3.000
 UHD  C10   C9   C8    111.97  3.000
 UHD  H102  C10  H101  106.07  3.000
 UHD  H102  C10  C11   109.67  3.000
 UHD  H101  C10  C11   108.91  3.000
 UHD  H102  C10  C9    109.32  3.000
 UHD  H101  C10  C9    109.19  3.000
 UHD  C11   C10  C9    113.41  3.000
 UHD  H112  C11  H111  106.09  3.000
 UHD  H112  C11  C12   109.17  3.000
 UHD  H111  C11  C12   109.62  3.000
 UHD  H112  C11  C10   109.11  3.000
 UHD  H111  C11  C10   109.74  3.000
 UHD  C12   C11  C10   112.88  3.000
 UHD  H122  C12  H121  105.94  3.000
 UHD  H122  C12  C13   109.59  3.000
 UHD  H121  C12  C13   108.95  3.000
 UHD  H122  C12  C11   109.47  3.000
 UHD  H121  C12  C11   109.04  3.000
 UHD  C13   C12  C11   113.55  3.000
 UHD  H132  C13  H131  106.00  3.000
 UHD  H132  C13  C14   109.26  3.000
 UHD  H131  C13  C14   109.45  3.000
 UHD  H132  C13  C12   109.06  3.000
 UHD  H131  C13  C12   109.72  3.000
 UHD  C14   C13  C12   113.09  3.000
 UHD  H142  C14  H141  105.95  3.000
 UHD  H142  C14  C15   109.42  3.000
 UHD  H141  C14  C15   109.16  3.000
 UHD  H142  C14  C13   109.44  3.000
 UHD  H141  C14  C13   109.17  3.000
 UHD  C15   C14  C13   113.43  3.000
 UHD  H152  C15  H151  106.00  3.000
 UHD  H152  C15  C16   109.31  3.000
 UHD  H151  C15  C16   109.42  3.000
 UHD  H152  C15  C14   109.17  3.000
 UHD  H151  C15  C14   109.52  3.000
 UHD  C16   C15  C14   113.16  3.000
 UHD  H162  C16  H161  105.94  3.000
 UHD  H162  C16  C17   109.26  3.000
 UHD  H161  C16  C17   109.24  3.000
 UHD  H162  C16  C15   109.43  3.000
 UHD  H161  C16  C15   109.26  3.000
 UHD  C17   C16  C15   113.44  3.000
 UHD  H172  C17  H171  106.06  3.000
 UHD  H172  C17  C18   109.56  3.000
 UHD  H171  C17  C18   109.67  3.000
 UHD  H172  C17  C16   109.23  3.000
 UHD  H171  C17  C16   109.31  3.000
 UHD  C18   C17  C16   112.78  3.000
 UHD  H183  C18  H182  107.62  3.000
 UHD  H183  C18  H181  107.41  3.000
 UHD  H182  C18  H181  107.65  3.000
 UHD  H183  C18  C17   111.19  3.000
 UHD  H182  C18  C17   111.74  3.000
 UHD  H181  C18  C17   111.04  3.000
 UHD  C7    S1   C2     88.30  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
 UHD  CONST_01  C7    C4   N3   C2      0.00   0.0  0
 UHD  CONST_02  C4    C7   S1   C2      0.00   0.0  0
 UHD  CONST_03  C7    S1   C2   N3      0.00   0.0  0
 UHD  CONST_04  S1    C7   C4   N3      0.00   0.0  0
 UHD  CONST_05  S1    C2   N3   C4      0.00   0.0  0
 UHD  CONST_06  H2    C2   N3   C4    180.00   0.0  0
 UHD  Var_01    C9    C8   C5   C6     84.63  30.0  3
 UHD  Var_02    C10   C9   C8   C5    178.22  30.0  3
 UHD  Var_03    C11   C10  C9   C8    174.85  30.0  3
 UHD  Var_04    C12   C11  C10  C9   -179.93  30.0  3
 UHD  Var_05    C13   C12  C11  C10   173.97  30.0  3
 UHD  Var_06    C14   C13  C12  C11  -179.55  30.0  3
 UHD  Var_07    C15   C14  C13  C12   176.13  30.0  3
 UHD  Var_08    C16   C15  C14  C13  -179.30  30.0  3
 UHD  Var_09    C17   C16  C15  C14   179.00  30.0  3
 UHD  Var_10    C18   C17  C16  C15  -179.37  30.0  3
 UHD  Var_11    H181  C18  C17  C16    60.20  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
 UHD  plan-1  C2   0.020
 UHD  plan-1  N3   0.020
 UHD  plan-1  C4   0.020
 UHD  plan-1  C7   0.020
 UHD  plan-1  C7A  0.020
 UHD  plan-1  O7   0.020
 UHD  plan-1  C6   0.020
 UHD  plan-1  O6   0.020
 UHD  plan-1  C4A  0.020
 UHD  plan-1  O4   0.020
 UHD  plan-1  C5   0.020
 UHD  plan-1  C8   0.020
 UHD  plan-1  S1   0.020
 UHD  plan-1  H2   0.020

