# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:24:10 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1(C=CC(=O)C=C1)c2sc3ccccc3n2
#
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
 PX5  PX5  4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one  ligand  26  17  .  2021-08-20  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PX5
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
 PX5  C1    C  CR16  0  -0.257   3.8290  -1.8678  -0.0234
 PX5  C2    C  CR16  0  -0.310   2.4515  -1.9502  -0.0672
 PX5  C3    C  CR56  0   0.345   1.7087  -0.7691  -0.0356
 PX5  C4    C  CR56  0  -0.240   2.3688   0.4689   0.0382
 PX5  C5    C  CR16  0  -0.277   3.7567   0.5530   0.0820
 PX5  C6    C  CR16  0  -0.263   4.4756  -0.6278   0.0505
 PX5  S7    S  S2    0   0.260   1.1984   1.7439   0.0604
 PX5  C8    C  CR5   0   0.039  -0.0478   0.5335  -0.0280
 PX5  N9    N  N     0  -0.369   0.3370  -0.6872  -0.0712
 PX5  C10   C  CT    0   0.052  -1.4993   0.9660  -0.0330
 PX5  C11   C  C1    0  -0.158  -2.1438   0.4013  -1.2674
 PX5  C12   C  C1    0  -0.360  -3.0719  -0.5504  -1.2344
 PX5  C13   C  C     0   0.402  -3.5647  -1.1049   0.0370
 PX5  C14   C  C1    0  -0.356  -3.0444  -0.4936   1.2709
 PX5  C15   C  C1    0  -0.163  -2.1176   0.4597   1.2401
 PX5  O16   O  OH1   0  -0.648  -1.4700   2.3687  -0.0654
 PX5  O17   O  O     0  -0.412  -4.3793  -2.0089   0.0663
 PX5  H1    H  HCR6  0   0.265   4.4207  -2.7732  -0.0470
 PX5  H2    H  HCR6  0   0.267   1.9463  -2.9055  -0.1257
 PX5  H5    H  HCR6  0   0.276   4.2604   1.5085   0.1394
 PX5  H6    H  HCR6  0   0.267   5.5563  -0.5914   0.0826
 PX5  H11   H  H     0   0.301  -1.7957   0.8082  -2.2101
 PX5  H12   H  H     0   0.281  -3.5032  -0.9397  -2.1484
 PX5  H14   H  H     0   0.282  -3.4536  -0.8421   2.2110
 PX5  H15   H  H     0   0.302  -1.7480   0.9077   2.1558
 PX5  HO16  H  HOH1  0   0.475  -2.3723   2.7076  -0.0306

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
 PX5  C1   C2    aromatic  1.381  0.020  1.381
 PX5  C1   C6    aromatic  1.400  0.020  1.400
 PX5  C2   C3    aromatic  1.396  0.020  1.396
 PX5  C3   C4    aromatic  1.405  0.020  1.405
 PX5  C3   N9    aromatic  1.375  0.020  1.375
 PX5  C4   C5    aromatic  1.391  0.020  1.391
 PX5  C4   S7    aromatic  1.731  0.020  1.731
 PX5  C5   C6    aromatic  1.383  0.020  1.383
 PX5  S7   C8    aromatic  1.739  0.020  1.739
 PX5  C8   N9    aromatic  1.281  0.020  1.281
 PX5  C8   C10   single    1.515  0.020  1.515
 PX5  C10  C11   single    1.503  0.020  1.503
 PX5  C10  C15   single    1.503  0.020  1.503
 PX5  C10  O16   single    1.403  0.020  1.403
 PX5  C11  C12   double    1.330  0.020  1.330
 PX5  C12  C13   single    1.472  0.020  1.472
 PX5  C13  C14   single    1.472  0.020  1.472
 PX5  C13  O17   double    1.217  0.020  1.217
 PX5  C14  C15   double    1.330  0.020  1.330
 PX5  C1   H1    single    0.930  0.020  1.080
 PX5  C2   H2    single    0.930  0.020  1.080
 PX5  C5   H5    single    0.930  0.020  1.080
 PX5  C6   H6    single    0.930  0.020  1.080
 PX5  C11  H11   single    0.930  0.020  1.080
 PX5  C12  H12   single    0.930  0.020  1.080
 PX5  C14  H14   single    0.930  0.020  1.080
 PX5  C15  H15   single    0.930  0.020  1.080
 PX5  O16  HO16  single    0.850  0.020  0.980

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
 PX5  H1    C1   C6   119.32  3.000
 PX5  H1    C1   C2   119.67  3.000
 PX5  C6    C1   C2   121.01  3.000
 PX5  H2    C2   C3   119.99  3.000
 PX5  H2    C2   C1   121.34  3.000
 PX5  C3    C2   C1   118.67  3.000
 PX5  N9    C3   C4   114.69  3.000
 PX5  N9    C3   C2   125.52  3.000
 PX5  C4    C3   C2   119.80  3.000
 PX5  S7    C4   C5   129.03  3.000
 PX5  S7    C4   C3   109.40  3.000
 PX5  C5    C4   C3   121.58  3.000
 PX5  H5    C5   C6   120.89  3.000
 PX5  H5    C5   C4   121.31  3.000
 PX5  C6    C5   C4   117.80  3.000
 PX5  H6    C6   C5   119.34  3.000
 PX5  H6    C6   C1   119.51  3.000
 PX5  C5    C6   C1   121.15  3.000
 PX5  C8    S7   C4    88.35  3.000
 PX5  C10   C8   N9   124.06  3.000
 PX5  C10   C8   S7   119.21  3.000
 PX5  N9    C8   S7   116.72  3.000
 PX5  C8    N9   C3   110.84  3.000
 PX5  O16   C10  C15  111.40  3.000
 PX5  O16   C10  C11  111.45  3.000
 PX5  C15   C10  C11  113.13  3.000
 PX5  O16   C10  C8   105.40  3.000
 PX5  C15   C10  C8   107.17  3.000
 PX5  C11   C10  C8   107.85  3.000
 PX5  H11   C11  C12  120.96  3.000
 PX5  H11   C11  C10  115.81  3.000
 PX5  C12   C11  C10  123.22  3.000
 PX5  H12   C12  C13  117.40  3.000
 PX5  H12   C12  C11  120.94  3.000
 PX5  C13   C12  C11  121.65  3.000
 PX5  O17   C13  C14  121.65  3.000
 PX5  O17   C13  C12  121.64  3.000
 PX5  C14   C13  C12  116.70  3.000
 PX5  H14   C14  C15  120.94  3.000
 PX5  H14   C14  C13  117.42  3.000
 PX5  C15   C14  C13  121.64  3.000
 PX5  H15   C15  C14  120.93  3.000
 PX5  H15   C15  C10  115.85  3.000
 PX5  C14   C15  C10  123.21  3.000
 PX5  HO16  O16  C10  109.32  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
 PX5  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 PX5  CONST_02  N9   C3   C2   C1   180.00   0.0  0
 PX5  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 PX5  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 PX5  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 PX5  CONST_06  S7   C4   C3   C2   180.00   0.0  0
 PX5  CONST_07  C8   N9   C3   C2   180.00   0.0  0
 PX5  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 PX5  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 PX5  CONST_10  C8   S7   C4   C3     0.00   0.0  0
 PX5  CONST_11  S7   C8   N9   C3     0.00   0.0  0
 PX5  CONST_12  C8   N9   C3   C4     0.00   0.0  0
 PX5  CONST_13  N9   C8   S7   C4     0.00   0.0  0
 PX5  CONST_14  N9   C3   C4   C5   180.00   0.0  0
 PX5  CONST_15  C8   S7   C4   C5   180.00   0.0  0
 PX5  CONST_16  S7   C4   C5   C6   180.00   0.0  0
 PX5  CONST_17  N9   C3   C4   S7     0.00   0.0  0
 PX5  CONST_18  C10  C8   N9   C3   180.00   0.0  0
 PX5  CONST_19  C10  C8   S7   C4   180.00   0.0  0
 PX5  CONST_20  H5   C5   C6   C1   180.00   0.0  0
 PX5  CONST_21  H6   C6   C1   C2   180.00   0.0  0
 PX5  CONST_22  H1   C1   C2   C3   180.00   0.0  0
 PX5  CONST_23  H2   C2   C3   C4   180.00   0.0  0
 PX5  Var_01    C13  C12  C11  C10    1.50  30.0  1
 PX5  Var_02    C13  C14  C15  C10   -1.70  30.0  1
 PX5  Var_03    C14  C13  C12  C11    3.86  30.0  1
 PX5  Var_04    C15  C14  C13  C12   -3.75  30.0  1

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
 PX5  chir_01  C10  C11  C15  C8  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
 PX5  plan-1  C1   0.020
 PX5  plan-1  C2   0.020
 PX5  plan-1  C3   0.020
 PX5  plan-1  C4   0.020
 PX5  plan-1  C5   0.020
 PX5  plan-1  C6   0.020
 PX5  plan-1  S7   0.020
 PX5  plan-1  C8   0.020
 PX5  plan-1  N9   0.020
 PX5  plan-1  C10  0.020
 PX5  plan-1  H1   0.020
 PX5  plan-1  H2   0.020
 PX5  plan-1  H5   0.020
 PX5  plan-1  H6   0.020
 PX5  plan-2  C12  0.020
 PX5  plan-2  C13  0.020
 PX5  plan-2  C14  0.020
 PX5  plan-2  O17  0.020

