# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 09:54:08 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-methoxycyclohexa-2,5-diene-1-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1C=C[C@@H](S)C=C1
#
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
 QU5  QU5  4-methoxycyclohexa-2,5-diene-1-thiol  ligand  19  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QU5
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
 QU5  CAI  C  CH3   0  -0.404  -0.6732  -20.2508  19.5403
 QU5  OAH  O  O2    0  -0.486  -1.0821  -18.9074  19.4566
 QU5  CAE  C  CH1   0  -0.019  -0.6550  -18.2451  18.2768
 QU5  CAD  C  C1    0  -0.235  -1.5827  -17.0933  18.0505
 QU5  CAC  C  C1    0  -0.181  -1.1860  -15.8316  17.9374
 QU5  CAB  C  CH1   0  -0.490   0.2405  -15.4103  18.0522
 QU5  SAG  S  S2    0  -0.223   0.3363  -14.2193  19.4630
 QU5  CAA  C  C1    0  -0.166   1.1746  -16.5506  18.2708
 QU5  CAF  C  C1    0  -0.243   0.7782  -17.8141  18.3720
 QU5  H1   H  HCH3  0   0.235  -1.1238  -20.6770  20.4361
 QU5  H2   H  HCH3  0   0.206  -1.0078  -20.8344  18.6746
 QU5  H3   H  HCH3  0   0.209   0.4131  -20.3632  19.6226
 QU5  H4   H  HCH1  0   0.224  -0.7581  -18.9380  17.4254
 QU5  H5   H  H     0   0.256  -2.6350  -17.3358  17.9524
 QU5  H6   H  H     0   0.265  -1.9116  -15.0480  17.7520
 QU5  H7   H  H     0   0.260   2.2283  -16.3059  18.3432
 QU5  H8   H  H     0   0.258   1.5202  -18.5896  18.5271
 QU5  H9   H  HCH1  0   0.307   0.5305  -14.8427  17.1641
 QU5  H10  H  HSH1  0   0.226   1.5153  -13.6737  19.1405

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
 QU5  SAG  CAB  single  1.849  0.020  1.849
 QU5  CAC  CAB  single  1.492  0.020  1.492
 QU5  CAC  CAD  double  1.327  0.020  1.327
 QU5  CAB  CAA  single  1.490  0.020  1.490
 QU5  CAD  CAE  single  1.496  0.020  1.496
 QU5  CAA  CAF  double  1.328  0.020  1.328
 QU5  CAE  CAF  single  1.500  0.020  1.500
 QU5  CAE  OAH  single  1.419  0.020  1.419
 QU5  CAI  OAH  single  1.407  0.020  1.407
 QU5  CAI  H1   single  0.970  0.020  1.090
 QU5  CAI  H2   single  0.970  0.020  1.090
 QU5  CAI  H3   single  0.970  0.020  1.090
 QU5  CAE  H4   single  0.970  0.020  1.090
 QU5  CAD  H5   single  0.930  0.020  1.080
 QU5  CAC  H6   single  0.930  0.020  1.080
 QU5  CAA  H7   single  0.930  0.020  1.080
 QU5  CAF  H8   single  0.930  0.020  1.080
 QU5  H9   CAB  single  0.970  0.020  1.090
 QU5  H10  SAG  single  1.200  0.020  1.300

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
 QU5  H3   CAI  H2   107.90  3.000
 QU5  H3   CAI  H1   107.96  3.000
 QU5  H2   CAI  H1   108.35  3.000
 QU5  H3   CAI  OAH  113.01  3.000
 QU5  H2   CAI  OAH  111.88  3.000
 QU5  H1   CAI  OAH  107.59  3.000
 QU5  CAE  OAH  CAI  114.06  3.000
 QU5  H4   CAE  CAF  108.60  3.000
 QU5  H4   CAE  CAD  108.00  3.000
 QU5  CAF  CAE  CAD  112.39  3.000
 QU5  H4   CAE  OAH  108.70  3.000
 QU5  CAF  CAE  OAH  111.66  3.000
 QU5  CAD  CAE  OAH  107.37  3.000
 QU5  H5   CAD  CAC  119.66  3.000
 QU5  H5   CAD  CAE  116.31  3.000
 QU5  CAC  CAD  CAE  124.01  3.000
 QU5  H6   CAC  CAB  116.69  3.000
 QU5  H6   CAC  CAD  120.11  3.000
 QU5  CAB  CAC  CAD  123.20  3.000
 QU5  H9   CAB  CAA  110.50  3.000
 QU5  H9   CAB  SAG  105.76  3.000
 QU5  CAA  CAB  SAG  110.40  3.000
 QU5  H9   CAB  CAC  109.74  3.000
 QU5  CAA  CAB  CAC  113.24  3.000
 QU5  SAG  CAB  CAC  106.87  3.000
 QU5  H10  SAG  CAB   97.14  3.000
 QU5  H7   CAA  CAF  119.98  3.000
 QU5  H7   CAA  CAB  116.51  3.000
 QU5  CAF  CAA  CAB  123.51  3.000
 QU5  H8   CAF  CAA  119.15  3.000
 QU5  H8   CAF  CAE  117.22  3.000
 QU5  CAA  CAF  CAE  123.64  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
 QU5  Var_01  CAB  CAC  CAD  CAE    -1.32  30.0  1
 QU5  Var_02  CAB  CAA  CAF  CAE     0.08  30.0  1
 QU5  Var_03  H1   CAI  OAH  CAE  -175.35  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
 QU5  chir_01  CAE  CAD  CAF  OAH  negativ
 QU5  chir_02  CAB  SAG  CAC  CAA  positiv

