# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:15:39 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-propylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccccc1O
#
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
 JZ4  JZ4  '2-propylphenol           '  ligand  22  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JZ4
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
 JZ4  C4    C  CH3   0  -0.665   3.8198  -0.3873   0.2206
 JZ4  C7    C  CR16  0  -0.271  -2.1406  -1.4239   0.0126
 JZ4  C8    C  CR16  0  -0.261  -2.7484  -0.2205   0.3362
 JZ4  C9    C  CR16  0  -0.376  -2.0092   0.9540   0.3346
 JZ4  C10   C  CR6   0   0.312  -0.6557   0.9304   0.0089
 JZ4  C11   C  CR16  0  -0.304  -0.7896  -1.4343  -0.3126
 JZ4  C12   C  CR6   0   0.040  -0.0230  -0.2741  -0.3232
 JZ4  C13   C  CH2   0  -0.481   1.4426  -0.3215  -0.6549
 JZ4  C14   C  CH2   0  -0.418   2.3434  -0.3021   0.5813
 JZ4  H4    H  HCH3  0   0.229   4.4479  -0.3578   1.1115
 JZ4  H4A   H  HCH3  0   0.218   4.0452  -1.3139  -0.3108
 JZ4  H4B   H  HCH3  0   0.217   4.1197   0.4423  -0.4223
 JZ4  H7    H  HCR6  0   0.248  -2.7094  -2.3443   0.0101
 JZ4  H8    H  HCR6  0   0.255  -3.8004  -0.1873   0.5888
 JZ4  H9    H  HCR6  0   0.265  -2.4873   1.8945   0.5872
 JZ4  H11   H  HCR6  0   0.245  -0.3122  -2.3721  -0.5732
 JZ4  H13   H  HCH2  0   0.233   1.6445  -1.2344  -1.2216
 JZ4  H13A  H  HCH2  0   0.232   1.7129   0.5094  -1.3121
 JZ4  H14   H  HCH2  0   0.218   2.0768  -1.1398   1.2319
 JZ4  H14A  H  HCH2  0   0.224   2.1589   0.6060   1.1598
 JZ4  HOAB  H  HOH1  0   0.472  -0.4527   2.8197   0.2068
 JZ4  OAB   O  OH1   0  -0.629   0.0933   2.0545  -0.0048

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
 JZ4  C4   C14   single    1.522  0.020  1.522
 JZ4  C7   C8    aromatic  1.386  0.020  1.386
 JZ4  C7   C11   aromatic  1.390  0.020  1.390
 JZ4  C8   C9    aromatic  1.388  0.020  1.388
 JZ4  C9   C10   aromatic  1.392  0.020  1.392
 JZ4  C10  C12   aromatic  1.401  0.020  1.401
 JZ4  C10  OAB   single    1.351  0.020  1.351
 JZ4  C11  C12   aromatic  1.391  0.020  1.391
 JZ4  C12  C13   single    1.503  0.020  1.503
 JZ4  C13  C14   single    1.530  0.020  1.530
 JZ4  C4   H4    single    0.970  0.020  1.090
 JZ4  C4   H4A   single    0.970  0.020  1.090
 JZ4  C4   H4B   single    0.970  0.020  1.090
 JZ4  C7   H7    single    0.930  0.020  1.080
 JZ4  C8   H8    single    0.930  0.020  1.080
 JZ4  C9   H9    single    0.930  0.020  1.080
 JZ4  C11  H11   single    0.930  0.020  1.080
 JZ4  C13  H13   single    0.970  0.020  1.090
 JZ4  C13  H13A  single    0.970  0.020  1.090
 JZ4  C14  H14   single    0.970  0.020  1.090
 JZ4  C14  H14A  single    0.970  0.020  1.090
 JZ4  OAB  HOAB  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
 JZ4  H4B   C4   H4A  107.56  3.000
 JZ4  H4B   C4   H4   107.60  3.000
 JZ4  H4A   C4   H4   107.56  3.000
 JZ4  H4B   C4   C14  111.31  3.000
 JZ4  H4A   C4   C14  111.29  3.000
 JZ4  H4    C4   C14  111.31  3.000
 JZ4  H7    C7   C11  120.28  3.000
 JZ4  H7    C7   C8   120.56  3.000
 JZ4  C11   C7   C8   119.16  3.000
 JZ4  H8    C8   C9   119.47  3.000
 JZ4  H8    C8   C7   120.47  3.000
 JZ4  C9    C8   C7   120.06  3.000
 JZ4  H9    C9   C10  119.84  3.000
 JZ4  H9    C9   C8   119.92  3.000
 JZ4  C10   C9   C8   120.24  3.000
 JZ4  OAB   C10  C12  117.57  3.000
 JZ4  OAB   C10  C9   121.82  3.000
 JZ4  C12   C10  C9   120.61  3.000
 JZ4  H11   C11  C12  118.50  3.000
 JZ4  H11   C11  C7   119.39  3.000
 JZ4  C12   C11  C7   122.11  3.000
 JZ4  C13   C12  C11  120.85  3.000
 JZ4  C13   C12  C10  121.32  3.000
 JZ4  C11   C12  C10  117.82  3.000
 JZ4  H13A  C13  H13  106.10  3.000
 JZ4  H13A  C13  C14  109.30  3.000
 JZ4  H13   C13  C14  108.70  3.000
 JZ4  H13A  C13  C12  110.47  3.000
 JZ4  H13   C13  C12  108.71  3.000
 JZ4  C14   C13  C12  113.29  3.000
 JZ4  H14A  C14  H14  106.29  3.000
 JZ4  H14A  C14  C13  109.81  3.000
 JZ4  H14   C14  C13  109.11  3.000
 JZ4  H14A  C14  C4   109.63  3.000
 JZ4  H14   C14  C4   109.54  3.000
 JZ4  C13   C14  C4   112.27  3.000
 JZ4  HOAB  OAB  C10  110.15  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
 JZ4  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 JZ4  CONST_02  C10  C12  C11  C7     0.00   0.0  0
 JZ4  CONST_03  C12  C11  C7   C8     0.00   0.0  0
 JZ4  CONST_04  C12  C10  C9   C8     0.00   0.0  0
 JZ4  CONST_05  C11  C7   C8   C9     0.00   0.0  0
 JZ4  CONST_06  C11  C12  C10  C9     0.00   0.0  0
 JZ4  CONST_07  C13  C12  C11  C7   180.00   0.0  0
 JZ4  CONST_08  OAB  C10  C9   C8   180.00   0.0  0
 JZ4  CONST_09  C13  C12  C10  C9   180.00   0.0  0
 JZ4  CONST_10  OAB  C10  C12  C11  180.00   0.0  0
 JZ4  CONST_11  H9   C9   C8   C7   180.00   0.0  0
 JZ4  CONST_12  H11  C11  C7   C8   180.00   0.0  0
 JZ4  CONST_13  H7   C7   C8   C9   180.00   0.0  0
 JZ4  CONST_14  H8   C8   C9   C10  180.00   0.0  0
 JZ4  Var_01    C14  C13  C12  C10   79.58  30.0  2
 JZ4  Var_02    C12  C13  C14  C4   178.51  30.0  1
 JZ4  Var_03    H4   C4   C14  C13  179.18  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
 JZ4  plan-1  C7   0.020
 JZ4  plan-1  C8   0.020
 JZ4  plan-1  C9   0.020
 JZ4  plan-1  C10  0.020
 JZ4  plan-1  C11  0.020
 JZ4  plan-1  C12  0.020
 JZ4  plan-1  C13  0.020
 JZ4  plan-1  H7   0.020
 JZ4  plan-1  H8   0.020
 JZ4  plan-1  H9   0.020
 JZ4  plan-1  H11  0.020
 JZ4  plan-1  OAB  0.020

