# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:52:45 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-ethylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccccc1O
#
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
 JZ1  JZ1  '2-ethylphenol            '  ligand  19  9  .  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_JZ1
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
 JZ1  C7    C  CR16  0  -0.269  -1.8932   1.2984   0.0008
 JZ1  C8    C  CR16  0  -0.260  -2.4004   0.0357  -0.2738
 JZ1  C9    C  CR16  0  -0.331  -1.5565  -1.0634  -0.2949
 JZ1  C10   C  CR6   0   0.300  -0.1954  -0.9078  -0.0452
 JZ1  C11   C  CR16  0  -0.306  -0.5360   1.4417   0.2513
 JZ1  C12   C  CR6   0   0.021   0.3368   0.3568   0.2347
 JZ1  C13   C  CH2   0  -0.552   1.8101   0.5604   0.4703
 JZ1  C14   C  CH3   0  -0.648   2.6293   0.5585  -0.8212
 JZ1  OAB   O  OH1   0  -0.630   0.5638  -2.0264  -0.0924
 JZ1  H7    H  HCR6  0   0.249  -2.5461   2.1607   0.0216
 JZ1  H8    H  HCR6  0   0.254  -3.4564  -0.1002  -0.4684
 JZ1  H9    H  HCR6  0   0.259  -1.9467  -2.0517  -0.5062
 JZ1  H11   H  HCR6  0   0.250  -0.1349   2.4247   0.4703
 JZ1  H13   H  HCH2  0   0.262   1.9520   1.5169   0.9752
 JZ1  H13A  H  HCH2  0   0.240   2.2081  -0.1877   1.1650
 JZ1  H14   H  HCH3  0   0.219   2.5603  -0.3900  -1.3563
 JZ1  H14A  H  HCH3  0   0.231   2.2839   1.3407  -1.4972
 JZ1  H14B  H  HCH3  0   0.237   3.6835   0.7385  -0.6093
 JZ1  HOAB  H  HOH1  0   0.475   1.4725  -1.8413   0.1659

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
 JZ1  C7   C8    aromatic  1.388  0.020  1.388
 JZ1  C7   C11   aromatic  1.387  0.020  1.387
 JZ1  C8   C9    aromatic  1.386  0.020  1.386
 JZ1  C9   C10   aromatic  1.393  0.020  1.393
 JZ1  C10  C12   aromatic  1.400  0.020  1.400
 JZ1  C10  OAB   single    1.353  0.020  1.353
 JZ1  C11  C12   aromatic  1.392  0.020  1.392
 JZ1  C12  C13   single    1.506  0.020  1.506
 JZ1  C13  C14   single    1.529  0.020  1.529
 JZ1  C7   H7    single    0.930  0.020  1.080
 JZ1  C8   H8    single    0.930  0.020  1.080
 JZ1  C9   H9    single    0.930  0.020  1.080
 JZ1  C11  H11   single    0.930  0.020  1.080
 JZ1  C13  H13   single    0.970  0.020  1.090
 JZ1  C13  H13A  single    0.970  0.020  1.090
 JZ1  C14  H14   single    0.970  0.020  1.090
 JZ1  C14  H14A  single    0.970  0.020  1.090
 JZ1  C14  H14B  single    0.970  0.020  1.090
 JZ1  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
 JZ1  H7    C7   C11   120.30  3.000
 JZ1  H7    C7   C8    120.55  3.000
 JZ1  C11   C7   C8    119.14  3.000
 JZ1  H8    C8   C9    119.46  3.000
 JZ1  H8    C8   C7    120.41  3.000
 JZ1  C9    C8   C7    120.13  3.000
 JZ1  H9    C9   C10   119.27  3.000
 JZ1  H9    C9   C8    120.48  3.000
 JZ1  C10   C9   C8    120.25  3.000
 JZ1  OAB   C10  C12   122.71  3.000
 JZ1  OAB   C10  C9    116.74  3.000
 JZ1  C12   C10  C9    120.55  3.000
 JZ1  H11   C11  C12   118.48  3.000
 JZ1  H11   C11  C7    119.48  3.000
 JZ1  C12   C11  C7    122.04  3.000
 JZ1  C13   C12  C11   120.41  3.000
 JZ1  C13   C12  C10   121.68  3.000
 JZ1  C11   C12  C10   117.89  3.000
 JZ1  H13A  C13  H13   104.94  3.000
 JZ1  H13A  C13  C14   109.88  3.000
 JZ1  H13   C13  C14   108.80  3.000
 JZ1  H13A  C13  C12   111.24  3.000
 JZ1  H13   C13  C12   108.55  3.000
 JZ1  C14   C13  C12   113.07  3.000
 JZ1  H14B  C14  H14A  107.97  3.000
 JZ1  H14B  C14  H14   107.46  3.000
 JZ1  H14A  C14  H14   107.44  3.000
 JZ1  H14B  C14  C13   110.71  3.000
 JZ1  H14A  C14  C13   110.67  3.000
 JZ1  H14   C14  C13   112.41  3.000
 JZ1  HOAB  OAB  C10   111.18  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
 JZ1  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 JZ1  CONST_02  C10  C12  C11  C7     0.00   0.0  0
 JZ1  CONST_03  C12  C11  C7   C8     0.00   0.0  0
 JZ1  CONST_04  C12  C10  C9   C8     0.00   0.0  0
 JZ1  CONST_05  C11  C7   C8   C9     0.00   0.0  0
 JZ1  CONST_06  C11  C12  C10  C9     0.00   0.0  0
 JZ1  CONST_07  C13  C12  C11  C7   180.00   0.0  0
 JZ1  CONST_08  OAB  C10  C9   C8   180.00   0.0  0
 JZ1  CONST_09  C13  C12  C10  C9   180.00   0.0  0
 JZ1  CONST_10  OAB  C10  C12  C11  180.00   0.0  0
 JZ1  CONST_11  H9   C9   C8   C7   180.00   0.0  0
 JZ1  CONST_12  H11  C11  C7   C8   180.00   0.0  0
 JZ1  CONST_13  H7   C7   C8   C9   180.00   0.0  0
 JZ1  CONST_14  H8   C8   C9   C10  180.00   0.0  0
 JZ1  Var_01    C14  C13  C12  C10   77.30  30.0  2
 JZ1  Var_02    H14  C14  C13  C12  -61.53  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
 JZ1  plan-1  C7   0.020
 JZ1  plan-1  C8   0.020
 JZ1  plan-1  C9   0.020
 JZ1  plan-1  C10  0.020
 JZ1  plan-1  C11  0.020
 JZ1  plan-1  C12  0.020
 JZ1  plan-1  C13  0.020
 JZ1  plan-1  OAB  0.020
 JZ1  plan-1  H7   0.020
 JZ1  plan-1  H8   0.020
 JZ1  plan-1  H9   0.020
 JZ1  plan-1  H11  0.020

