# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:56:03 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc2nc(C[C@H](N)C(O)=O)sc2c1
#
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
 8AY  8AY  3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine  ligand  33  18  .  2022-07-23  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_8AY
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
 8AY  C1   C  CH1    0  -0.329  -4.8768   0.3612  -0.5901
 8AY  C2   C  CH3    0  -0.642  -5.7859   0.6252   0.6104
 8AY  C3   C  CR6    0   0.160  -3.4872  -0.0362  -0.1480
 8AY  C4   C  CR16   0  -0.364  -2.3991   0.7693  -0.4498
 8AY  N    N  NH2    0  -0.778   3.0202  -1.0040  -1.3665
 8AY  C5   C  CR56   0  -0.211  -1.1333   0.3813  -0.0245
 8AY  C6   C  CR56   0   0.320  -0.9266  -0.8026   0.6961
 8AY  C7   C  CR5    0   0.102   1.1702  -0.1312   0.6259
 8AY  CB   C  CH2    0  -0.536   2.6406  -0.0917   0.8512
 8AY  CA   C  CH1    0  -0.232   3.4346   0.0431  -0.4504
 8AY  C    C  C      0   0.400   4.9549   0.1292  -0.1494
 8AY  S    S  S2     0   0.187   0.3882   1.1747  -0.2488
 8AY  N1   N  N      0  -0.409   0.3816  -1.0560   1.0428
 8AY  C29  C  CR16   0  -0.304  -2.0231  -1.6097   0.9989
 8AY  C30  C  CR16   0  -0.309  -3.2793  -1.2213   0.5784
 8AY  C8   C  CH3    0  -0.645  -5.4907  -0.6851  -1.5193
 8AY  O    O  O      0  -0.599   5.7094  -0.6035  -0.8152
 8AY  H1   H  HCH1   0   0.242  -4.7858   1.2951  -1.1532
 8AY  H3   H  HCH3   0   0.220  -5.9416  -0.2829   1.1963
 8AY  H4   H  HCH3   0   0.231  -5.3618   1.3821   1.2709
 8AY  H5   H  HCH3   0   0.230  -6.7651   0.9767   0.2814
 8AY  H8   H  HCR6   0   0.263  -2.5382   1.6861  -1.0101
 8AY  HB1  H  HCH2   0   0.274   2.8862   0.7376   1.5163
 8AY  HB2  H  HCH2   0   0.258   2.9174  -1.0144   1.3678
 8AY  HA   H  HCH1   0   0.230   3.1634   1.0043  -0.9086
 8AY  H33  H  HCR6   0   0.259  -1.8817  -2.5257   1.5583
 8AY  H34  H  HCR6   0   0.249  -4.1252  -1.8539   0.8206
 8AY  H35  H  HCH3   0   0.231  -6.4662  -0.3531  -1.8785
 8AY  H36  H  HCH3   0   0.232  -4.8585  -0.8687  -2.3886
 8AY  H37  H  HCH3   0   0.219  -5.6369  -1.6363  -1.0043
 8AY  OXT  O  OC    -1  -0.615   5.2921   0.9537   0.7245
 8AY  H    H  HNH2   0   0.340   3.5929  -0.9466  -2.1997
 8AY  H2   H  HNH2   0   0.329   3.2566  -1.9028  -0.9596

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
 8AY  C    CA   single    1.552  0.020  1.552
 8AY  C    O    deloc     1.245  0.020  1.245
 8AY  CA   N    single    1.452  0.020  1.452
 8AY  CA   CB   single    1.531  0.020  1.531
 8AY  CB   C7   single    1.488  0.020  1.488
 8AY  N1   C7   aromatic  1.285  0.020  1.285
 8AY  N1   C6   aromatic  1.377  0.020  1.377
 8AY  C7   S    aromatic  1.756  0.020  1.756
 8AY  C29  C6   aromatic  1.395  0.020  1.395
 8AY  C29  C30  aromatic  1.380  0.020  1.380
 8AY  C6   C5   aromatic  1.401  0.020  1.401
 8AY  S    C5   aromatic  1.731  0.020  1.731
 8AY  C30  C3   aromatic  1.405  0.020  1.405
 8AY  C5   C4   aromatic  1.391  0.020  1.391
 8AY  C3   C4   aromatic  1.387  0.020  1.387
 8AY  C3   C1   single    1.511  0.020  1.511
 8AY  C2   C1   single    1.529  0.020  1.529
 8AY  C1   C8   single    1.528  0.020  1.528
 8AY  C1   H1   single    0.970  0.020  1.090
 8AY  C2   H3   single    0.970  0.020  1.090
 8AY  C2   H4   single    0.970  0.020  1.090
 8AY  C2   H5   single    0.970  0.020  1.090
 8AY  C4   H8   single    0.930  0.020  1.080
 8AY  N    H    single    0.860  0.020  1.020
 8AY  CB   HB1  single    0.970  0.020  1.090
 8AY  CB   HB2  single    0.970  0.020  1.090
 8AY  CA   HA   single    0.970  0.020  1.090
 8AY  C29  H33  single    0.930  0.020  1.080
 8AY  C30  H34  single    0.930  0.020  1.080
 8AY  C8   H35  single    0.970  0.020  1.090
 8AY  C8   H36  single    0.970  0.020  1.090
 8AY  C8   H37  single    0.970  0.020  1.090
 8AY  C    OXT  deloc     1.248  0.020  1.248
 8AY  N    H2   single    0.890  0.020  1.040

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
 8AY  H1   C1   C8   107.75  3.000
 8AY  H1   C1   C3   107.37  3.000
 8AY  C8   C1   C3   111.54  3.000
 8AY  H1   C1   C2   107.83  3.000
 8AY  C8   C1   C2   110.91  3.000
 8AY  C3   C1   C2   111.24  3.000
 8AY  H5   C2   H4   107.94  3.000
 8AY  H5   C2   H3   107.56  3.000
 8AY  H4   C2   H3   107.92  3.000
 8AY  H5   C2   C1   110.63  3.000
 8AY  H4   C2   C1   111.36  3.000
 8AY  H3   C2   C1   111.26  3.000
 8AY  C30  C3   C4   119.08  3.000
 8AY  C4   C3   C1   120.32  3.000
 8AY  C30  C3   C1   120.59  3.000
 8AY  H8   C4   C5   120.74  3.000
 8AY  H8   C4   C3   120.21  3.000
 8AY  C5   C4   C3   119.05  3.000
 8AY  H2   N    H    104.39  3.000
 8AY  H2   N    CA   108.63  3.000
 8AY  H    N    CA   108.47  3.000
 8AY  S    C5   C6   108.92  3.000
 8AY  S    C5   C4   129.25  3.000
 8AY  C6   C5   C4   121.82  3.000
 8AY  C29  C6   N1   125.85  3.000
 8AY  C29  C6   C5   118.99  3.000
 8AY  N1   C6   C5   115.16  3.000
 8AY  N1   C7   S    115.07  3.000
 8AY  S    C7   CB   119.72  3.000
 8AY  N1   C7   CB   125.20  3.000
 8AY  HB2  CB   HB1  107.24  3.000
 8AY  HB2  CB   CA   110.17  3.000
 8AY  HB1  CB   CA   109.55  3.000
 8AY  HB2  CB   C7   107.42  3.000
 8AY  HB1  CB   C7   109.57  3.000
 8AY  CA   CB   C7   112.72  3.000
 8AY  HA   CA   C    105.91  3.000
 8AY  HA   CA   CB   107.67  3.000
 8AY  C    CA   CB   110.37  3.000
 8AY  HA   CA   N    107.30  3.000
 8AY  CB   CA   N    108.97  3.000
 8AY  C    CA   N    116.23  3.000
 8AY  OXT  C    O    126.85  3.000
 8AY  OXT  C    CA   115.92  3.000
 8AY  O    C    CA   117.22  3.000
 8AY  C7   S    C5    89.20  3.000
 8AY  C7   N1   C6   111.65  3.000
 8AY  H33  C29  C30  120.95  3.000
 8AY  H33  C29  C6   119.94  3.000
 8AY  C30  C29  C6   119.11  3.000
 8AY  H34  C30  C29  118.56  3.000
 8AY  H34  C30  C3   119.49  3.000
 8AY  C29  C30  C3   121.96  3.000
 8AY  H37  C8   H36  107.88  3.000
 8AY  H37  C8   H35  107.49  3.000
 8AY  H36  C8   H35  107.89  3.000
 8AY  H37  C8   C1   111.32  3.000
 8AY  H36  C8   C1   111.54  3.000
 8AY  H35  C8   C1   110.55  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
 8AY  CONST_01  C6   C29  C30  C3     0.00   0.0  0
 8AY  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 8AY  CONST_03  S    C5   C4   C3   180.00   0.0  0
 8AY  CONST_04  N1   C6   C5   C4   180.00   0.0  0
 8AY  CONST_05  C29  C6   C5   C4     0.00   0.0  0
 8AY  CONST_06  C7   S    C5   C4   180.00   0.0  0
 8AY  CONST_07  C29  C30  C3   C4     0.00   0.0  0
 8AY  CONST_08  C7   N1   C6   C5     0.00   0.0  0
 8AY  CONST_09  C30  C29  C6   C5     0.00   0.0  0
 8AY  CONST_10  N1   C7   S    C5     0.00   0.0  0
 8AY  CONST_11  C30  C3   C4   C5     0.00   0.0  0
 8AY  CONST_12  S    C7   N1   C6     0.00   0.0  0
 8AY  CONST_13  C7   S    C5   C6     0.00   0.0  0
 8AY  CONST_14  C29  C6   N1   C7   180.00   0.0  0
 8AY  CONST_15  N1   C6   C5   S      0.00   0.0  0
 8AY  CONST_16  C29  C6   C5   S    180.00   0.0  0
 8AY  CONST_17  C30  C29  C6   N1   180.00   0.0  0
 8AY  CONST_18  C29  C30  C3   C1   180.00   0.0  0
 8AY  CONST_19  C5   C4   C3   C1   180.00   0.0  0
 8AY  CONST_20  CB   C7   S    C5   180.00   0.0  0
 8AY  CONST_21  CB   C7   N1   C6   180.00   0.0  0
 8AY  CONST_22  H33  C29  C30  C3   180.00   0.0  0
 8AY  CONST_23  H34  C30  C3   C4   180.00   0.0  0
 8AY  CONST_24  H8   C4   C5   C6   180.00   0.0  0
 8AY  Var_01    C30  C3   C1   C2    63.60  30.0  2
 8AY  Var_02    N1   C7   CB   CA   125.25  30.0  2
 8AY  Var_03    H3   C2   C1   C3   -64.36  30.0  3
 8AY  Var_04    H35  C8   C1   C3  -176.43  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8AY  chir_01  CA  C  N  CB  negativ

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
 8AY  plan-1  C1   0.020
 8AY  plan-1  C3   0.020
 8AY  plan-1  C4   0.020
 8AY  plan-1  C5   0.020
 8AY  plan-1  C6   0.020
 8AY  plan-1  C7   0.020
 8AY  plan-1  CB   0.020
 8AY  plan-1  S    0.020
 8AY  plan-1  N1   0.020
 8AY  plan-1  C29  0.020
 8AY  plan-1  C30  0.020
 8AY  plan-1  H8   0.020
 8AY  plan-1  H33  0.020
 8AY  plan-1  H34  0.020
 8AY  plan-2  CA   0.020
 8AY  plan-2  C    0.020
 8AY  plan-2  O    0.020
 8AY  plan-2  OXT  0.020

