# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:29:36 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-propan-2-ylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(O)cc1
#
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
 H3Z  H3Z  '4-propan-2-ylphenol      '  ligand  22  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H3Z
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
 H3Z  CAA  C  CH3   0  -0.645   2.7756   0.2062  -1.2649
 H3Z  CAB  C  CH3   0  -0.645   2.8397   0.2280   1.2534
 H3Z  CAD  C  CR16  0  -0.368  -1.5771  -1.0940   0.1522
 H3Z  CAE  C  CR16  0  -0.321  -1.2740   1.2863   0.0745
 H3Z  CAF  C  CR16  0  -0.320  -0.1977  -1.2584   0.1138
 H3Z  CAG  C  CR16  0  -0.300   0.0978   1.1008   0.0368
 H3Z  CAH  C  CR6   0   0.333  -2.1244   0.1838   0.1315
 H3Z  CAI  C  CR6   0   0.150   0.6683  -0.1725   0.0547
 H3Z  CAJ  C  CH1   0  -0.320   2.1669  -0.3646   0.0154
 H3Z  H1   H  HCH3  0   0.230   2.3213  -0.2369  -2.1518
 H3Z  H2   H  HCH3  0   0.217   2.6383   1.2877  -1.3263
 H3Z  H3   H  HCH3  0   0.228   3.8489   0.0118  -1.3030
 H3Z  H4   H  HCH3  0   0.229   2.4362  -0.2041   2.1697
 H3Z  H5   H  HCH3  0   0.227   3.9148   0.0403   1.2373
 H3Z  H6   H  HCH3  0   0.218   2.6969   1.3094   1.3045
 H3Z  H7   H  HCR6  0   0.266  -2.2211  -1.9655   0.1979
 H3Z  H8   H  HCR6  0   0.258  -1.6912   2.2860   0.0600
 H3Z  H9   H  HCR6  0   0.248   0.2060  -2.2646   0.1314
 H3Z  H10  H  HCR6  0   0.246   0.7344   1.9774  -0.0063
 H3Z  H11  H  HCH1  0   0.235   2.3545  -1.4431   0.0187
 H3Z  H12  H  HOH1  0   0.472  -3.9375  -0.4198   0.1971
 H3Z  OAC  O  OH1   0  -0.637  -3.4550   0.4135   0.1634

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
 H3Z  CAB  CAJ  single    1.529  0.020  1.529
 H3Z  CAJ  CAI  single    1.511  0.020  1.511
 H3Z  CAJ  CAA  single    1.528  0.020  1.528
 H3Z  CAF  CAD  aromatic  1.390  0.020  1.390
 H3Z  CAF  CAI  aromatic  1.390  0.020  1.390
 H3Z  CAD  CAH  aromatic  1.390  0.020  1.390
 H3Z  CAI  CAG  aromatic  1.395  0.020  1.395
 H3Z  CAH  OAC  single    1.351  0.020  1.351
 H3Z  CAH  CAE  aromatic  1.394  0.020  1.394
 H3Z  CAG  CAE  aromatic  1.385  0.020  1.385
 H3Z  CAA  H1   single    0.970  0.020  1.090
 H3Z  CAA  H2   single    0.970  0.020  1.090
 H3Z  CAA  H3   single    0.970  0.020  1.090
 H3Z  CAB  H4   single    0.970  0.020  1.090
 H3Z  CAB  H5   single    0.970  0.020  1.090
 H3Z  CAB  H6   single    0.970  0.020  1.090
 H3Z  CAD  H7   single    0.930  0.020  1.080
 H3Z  CAE  H8   single    0.930  0.020  1.080
 H3Z  CAF  H9   single    0.930  0.020  1.080
 H3Z  CAG  H10  single    0.930  0.020  1.080
 H3Z  CAJ  H11  single    0.970  0.020  1.090
 H3Z  OAC  H12  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
 H3Z  H3   CAA  H2   107.35  3.000
 H3Z  H3   CAA  H1   107.99  3.000
 H3Z  H2   CAA  H1   107.72  3.000
 H3Z  H3   CAA  CAJ  110.76  3.000
 H3Z  H2   CAA  CAJ  111.52  3.000
 H3Z  H1   CAA  CAJ  111.33  3.000
 H3Z  H6   CAB  H5   107.45  3.000
 H3Z  H6   CAB  H4   107.74  3.000
 H3Z  H5   CAB  H4   107.98  3.000
 H3Z  H6   CAB  CAJ  111.36  3.000
 H3Z  H5   CAB  CAJ  110.79  3.000
 H3Z  H4   CAB  CAJ  111.35  3.000
 H3Z  H7   CAD  CAH  120.36  3.000
 H3Z  H7   CAD  CAF  119.69  3.000
 H3Z  CAH  CAD  CAF  119.94  3.000
 H3Z  H8   CAE  CAH  119.71  3.000
 H3Z  H8   CAE  CAG  120.31  3.000
 H3Z  CAH  CAE  CAG  119.98  3.000
 H3Z  H9   CAF  CAI  119.57  3.000
 H3Z  H9   CAF  CAD  118.62  3.000
 H3Z  CAI  CAF  CAD  121.81  3.000
 H3Z  H10  CAG  CAI  119.88  3.000
 H3Z  H10  CAG  CAE  118.32  3.000
 H3Z  CAI  CAG  CAE  121.79  3.000
 H3Z  OAC  CAH  CAE  117.88  3.000
 H3Z  CAE  CAH  CAD  119.18  3.000
 H3Z  OAC  CAH  CAD  122.95  3.000
 H3Z  CAJ  CAI  CAG  121.40  3.000
 H3Z  CAG  CAI  CAF  117.30  3.000
 H3Z  CAJ  CAI  CAF  121.30  3.000
 H3Z  H11  CAJ  CAI  107.16  3.000
 H3Z  H11  CAJ  CAB  107.70  3.000
 H3Z  CAI  CAJ  CAB  111.47  3.000
 H3Z  H11  CAJ  CAA  107.59  3.000
 H3Z  CAI  CAJ  CAA  111.67  3.000
 H3Z  CAB  CAJ  CAA  111.00  3.000
 H3Z  H12  OAC  CAH  110.30  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
 H3Z  CONST_01  CAG  CAI  CAF  CAD    0.00   0.0  0
 H3Z  CONST_02  CAG  CAE  CAH  CAD    0.00   0.0  0
 H3Z  CONST_03  CAF  CAD  CAH  CAE    0.00   0.0  0
 H3Z  CONST_04  CAF  CAI  CAG  CAE    0.00   0.0  0
 H3Z  CONST_05  CAI  CAF  CAD  CAH    0.00   0.0  0
 H3Z  CONST_06  CAI  CAG  CAE  CAH    0.00   0.0  0
 H3Z  CONST_07  CAJ  CAI  CAF  CAD  180.00   0.0  0
 H3Z  CONST_08  CAJ  CAI  CAG  CAE  180.00   0.0  0
 H3Z  CONST_09  OAC  CAH  CAD  CAF  180.00   0.0  0
 H3Z  CONST_10  OAC  CAH  CAE  CAG  180.00   0.0  0
 H3Z  CONST_11  H8   CAE  CAH  CAD  180.00   0.0  0
 H3Z  CONST_12  H7   CAD  CAH  CAE  180.00   0.0  0
 H3Z  CONST_13  H10  CAG  CAI  CAF  180.00   0.0  0
 H3Z  CONST_14  H9   CAF  CAI  CAG  180.00   0.0  0
 H3Z  Var_01    CAF  CAI  CAJ  CAA  118.89  30.0  2
 H3Z  Var_02    H4   CAB  CAJ  CAI   57.03  30.0  3
 H3Z  Var_03    H1   CAA  CAJ  CAI  -56.76  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
 H3Z  plan-1  CAD  0.020
 H3Z  plan-1  CAE  0.020
 H3Z  plan-1  CAF  0.020
 H3Z  plan-1  CAG  0.020
 H3Z  plan-1  CAH  0.020
 H3Z  plan-1  CAI  0.020
 H3Z  plan-1  CAJ  0.020
 H3Z  plan-1  H7   0.020
 H3Z  plan-1  H8   0.020
 H3Z  plan-1  H9   0.020
 H3Z  plan-1  H10  0.020
 H3Z  plan-1  OAC  0.020

