# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 05:34:47 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: 4-tert-butylbenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(O)c(O)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
 EKZ  EKZ  4-tert-butylbenzene-1,2-diol  ligand  26  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EKZ
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
 EKZ  CAA  C  CH3   0  -0.631   2.6195   0.8050   1.2960
 EKZ  CAL  C  CT    0  -0.211   2.1865   0.0846   0.0136
 EKZ  CAB  C  CH3   0  -0.626   2.5685   0.9193  -1.2158
 EKZ  CAC  C  CH3   0  -0.679   2.9209  -1.2508  -0.0735
 EKZ  CAK  C  CR6   0   0.257   0.6889  -0.1608   0.0317
 EKZ  CAH  C  CR16  0  -0.422  -0.1424   0.9635  -0.0140
 EKZ  CAJ  C  CR6   0   0.327  -1.5186   0.8343  -0.1009
 EKZ  OAE  O  OH1   0  -0.652  -2.2873   1.9660  -0.2285
 EKZ  CAI  C  CR6   0   0.298  -2.1214  -0.4301  -0.0712
 EKZ  OAD  O  OH1   0  -0.736  -3.4711  -0.4741  -0.1499
 EKZ  CAF  C  CR16  0  -0.340  -1.3017  -1.5421   0.0014
 EKZ  CAG  C  CR16  0  -0.389   0.0839  -1.4064   0.0478
 EKZ  H1   H  HCH3  0   0.245   2.1325   1.7746   1.4136
 EKZ  H2   H  HCH3  0   0.223   2.3708   0.2166   2.1791
 EKZ  H3   H  HCH3  0   0.229   3.6975   0.9800   1.2930
 EKZ  H4   H  HCH3  0   0.249   3.6510   1.0561  -1.2533
 EKZ  H5   H  HCH3  0   0.190   2.2658   0.4165  -2.1365
 EKZ  H6   H  HCH3  0   0.262   2.1105   1.9071  -1.2132
 EKZ  H7   H  HCH3  0   0.276   2.7265  -1.8769   0.8027
 EKZ  H8   H  HCH3  0   0.172   2.6292  -1.8183  -0.9600
 EKZ  H9   H  HCH3  0   0.256   3.9987  -1.0840  -0.1312
 EKZ  H10  H  HCR6  0   0.228   0.2918   1.9562  -0.0314
 EKZ  H11  H  HOH1  0   0.480  -2.9945   1.7951  -0.8618
 EKZ  H12  H  HOH1  0   0.458  -3.7662  -1.3779  -0.3097
 EKZ  H13  H  HCR6  0   0.270  -1.7435  -2.5317   0.0175
 EKZ  H14  H  HCR6  0   0.268   0.6890  -2.3072   0.0809

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
 EKZ  OAD  CAI  single    1.353  0.020  1.353
 EKZ  CAF  CAI  aromatic  1.383  0.020  1.383
 EKZ  CAF  CAG  aromatic  1.393  0.020  1.393
 EKZ  CAI  CAJ  aromatic  1.401  0.020  1.401
 EKZ  CAG  CAK  aromatic  1.385  0.020  1.385
 EKZ  CAA  CAL  single    1.533  0.020  1.533
 EKZ  CAJ  OAE  single    1.374  0.020  1.374
 EKZ  CAJ  CAH  aromatic  1.385  0.020  1.385
 EKZ  CAK  CAL  single    1.518  0.020  1.518
 EKZ  CAK  CAH  aromatic  1.399  0.020  1.399
 EKZ  CAL  CAB  single    1.534  0.020  1.534
 EKZ  CAL  CAC  single    1.527  0.020  1.527
 EKZ  CAA  H1   single    0.970  0.020  1.090
 EKZ  CAA  H2   single    0.970  0.020  1.090
 EKZ  CAA  H3   single    0.970  0.020  1.090
 EKZ  CAB  H4   single    0.970  0.020  1.090
 EKZ  CAB  H5   single    0.970  0.020  1.090
 EKZ  CAB  H6   single    0.970  0.020  1.090
 EKZ  CAC  H7   single    0.970  0.020  1.090
 EKZ  CAC  H8   single    0.970  0.020  1.090
 EKZ  CAC  H9   single    0.970  0.020  1.090
 EKZ  CAH  H10  single    0.930  0.020  1.080
 EKZ  OAE  H11  single    0.850  0.020  0.980
 EKZ  OAD  H12  single    0.850  0.020  0.980
 EKZ  CAF  H13  single    0.930  0.020  1.080
 EKZ  CAG  H14  single    0.930  0.020  1.080

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
 EKZ  H3   CAA  H2   108.30  3.000
 EKZ  H3   CAA  H1   107.36  3.000
 EKZ  H2   CAA  H1   106.89  3.000
 EKZ  H3   CAA  CAL  110.59  3.000
 EKZ  H2   CAA  CAL  111.07  3.000
 EKZ  H1   CAA  CAL  112.43  3.000
 EKZ  CAK  CAL  CAC  109.51  3.000
 EKZ  CAC  CAL  CAB  108.09  3.000
 EKZ  CAK  CAL  CAB  110.07  3.000
 EKZ  CAC  CAL  CAA  108.84  3.000
 EKZ  CAB  CAL  CAA  110.14  3.000
 EKZ  CAK  CAL  CAA  110.16  3.000
 EKZ  H6   CAB  H5   107.65  3.000
 EKZ  H6   CAB  H4   107.67  3.000
 EKZ  H5   CAB  H4   107.67  3.000
 EKZ  H6   CAB  CAL  112.76  3.000
 EKZ  H5   CAB  CAL  110.86  3.000
 EKZ  H4   CAB  CAL  110.03  3.000
 EKZ  H9   CAC  H8   107.46  3.000
 EKZ  H9   CAC  H7   107.76  3.000
 EKZ  H8   CAC  H7   107.77  3.000
 EKZ  H9   CAC  CAL  110.13  3.000
 EKZ  H8   CAC  CAL  111.86  3.000
 EKZ  H7   CAC  CAL  111.67  3.000
 EKZ  CAG  CAK  CAH  117.62  3.000
 EKZ  CAH  CAK  CAL  117.13  3.000
 EKZ  CAG  CAK  CAL  125.22  3.000
 EKZ  H10  CAH  CAJ  118.86  3.000
 EKZ  H10  CAH  CAK  119.91  3.000
 EKZ  CAJ  CAH  CAK  121.16  3.000
 EKZ  CAI  CAJ  OAE  120.31  3.000
 EKZ  OAE  CAJ  CAH  119.00  3.000
 EKZ  CAI  CAJ  CAH  120.69  3.000
 EKZ  H11  OAE  CAJ  108.98  3.000
 EKZ  CAF  CAI  OAD  124.62  3.000
 EKZ  CAF  CAI  CAJ  118.14  3.000
 EKZ  OAD  CAI  CAJ  117.22  3.000
 EKZ  H12  OAD  CAI  110.22  3.000
 EKZ  H13  CAF  CAG  119.60  3.000
 EKZ  H13  CAF  CAI  119.55  3.000
 EKZ  CAG  CAF  CAI  120.85  3.000
 EKZ  H14  CAG  CAF  118.33  3.000
 EKZ  H14  CAG  CAK  120.21  3.000
 EKZ  CAF  CAG  CAK  121.45  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
 EKZ  CONST_01  CAI  CAF  CAG  CAK     0.00   0.0  0
 EKZ  CONST_02  CAI  CAJ  CAH  CAK     0.00   0.0  0
 EKZ  CONST_03  CAF  CAI  CAJ  CAH     0.00   0.0  0
 EKZ  CONST_04  CAF  CAG  CAK  CAH     0.00   0.0  0
 EKZ  CONST_05  CAG  CAF  CAI  CAJ     0.00   0.0  0
 EKZ  CONST_06  CAG  CAK  CAH  CAJ     0.00   0.0  0
 EKZ  CONST_07  CAF  CAG  CAK  CAL   180.00   0.0  0
 EKZ  CONST_08  CAJ  CAH  CAK  CAL   180.00   0.0  0
 EKZ  CONST_09  OAE  CAJ  CAH  CAK   180.00   0.0  0
 EKZ  CONST_10  OAD  CAI  CAJ  CAH   180.00   0.0  0
 EKZ  CONST_11  CAF  CAI  CAJ  OAE   180.00   0.0  0
 EKZ  CONST_12  CAG  CAF  CAI  OAD   180.00   0.0  0
 EKZ  CONST_13  H13  CAF  CAG  CAK   180.00   0.0  0
 EKZ  CONST_14  H14  CAG  CAK  CAH   180.00   0.0  0
 EKZ  CONST_15  H10  CAH  CAJ  CAI   180.00   0.0  0
 EKZ  Var_01    CAG  CAK  CAL  CAA  -116.11  30.0  2
 EKZ  Var_02    H1   CAA  CAL  CAK   -60.34  30.0  3
 EKZ  Var_03    H4   CAB  CAL  CAK  -177.37  30.0  3
 EKZ  Var_04    H7   CAC  CAL  CAK   -62.78  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
 EKZ  plan-1  CAL  0.020
 EKZ  plan-1  CAK  0.020
 EKZ  plan-1  CAH  0.020
 EKZ  plan-1  CAJ  0.020
 EKZ  plan-1  OAE  0.020
 EKZ  plan-1  CAI  0.020
 EKZ  plan-1  OAD  0.020
 EKZ  plan-1  CAF  0.020
 EKZ  plan-1  CAG  0.020
 EKZ  plan-1  H10  0.020
 EKZ  plan-1  H13  0.020
 EKZ  plan-1  H14  0.020

