# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 11:09:13 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-methylnaphthalene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)c2ccccc2c1O
#
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
 17Z  17Z  2-methylnaphthalene-1,4-diol  ligand  23  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_17Z
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
 17Z  C8   C  CR16  0  -0.449   1.4016   1.3755  -0.0873
 17Z  C13  C  CR6   0   0.311   0.0563   1.6281  -0.0802
 17Z  O20  O  OH1   0  -0.632  -0.4645   2.8757  -0.0811
 17Z  C12  C  CR66  0  -0.009  -0.8657   0.5480  -0.0718
 17Z  C17  C  CR16  0  -0.284  -2.2650   0.7560  -0.0663
 17Z  C16  C  CR16  0  -0.255  -3.1301  -0.3046  -0.0586
 17Z  C15  C  CR16  0  -0.252  -2.6342  -1.6225  -0.0557
 17Z  C14  C  CR16  0  -0.291  -1.2854  -1.8555  -0.0607
 17Z  C11  C  CR66  0   0.019  -0.3638  -0.7806  -0.0690
 17Z  C10  C  CR6   0   0.242   1.0394  -0.9987  -0.0758
 17Z  O19  O  OH1   0  -0.626   1.4461  -2.2911  -0.0734
 17Z  C9   C  CR6   0  -0.012   1.9161   0.0602  -0.0858
 17Z  C18  C  CH3   0  -0.775   3.4011  -0.1683  -0.0954
 17Z  H1   H  HCR6  0   0.264   2.1045   2.2020  -0.0944
 17Z  H2   H  HOH1  0   0.475   0.2424   3.5302  -0.0961
 17Z  H3   H  HCR6  0   0.254  -2.6559   1.7642  -0.0682
 17Z  H4   H  HCR6  0   0.256  -4.1984  -0.1322  -0.0548
 17Z  H5   H  HCR6  0   0.257  -3.3251  -2.4553  -0.0496
 17Z  H6   H  HCR6  0   0.254  -0.9217  -2.8738  -0.0587
 17Z  H7   H  HOH1  0   0.481   2.4077  -2.3464  -0.0710
 17Z  H8   H  HCH3  0   0.254   3.7261  -0.7217  -0.9803
 17Z  H9   H  HCH3  0   0.267   3.9418   0.7762  -0.0956
 17Z  H10  H  HCH3  0   0.253   3.7376  -0.7269   0.7820

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
 17Z  O19  C10  single    1.355  0.020  1.355
 17Z  C14  C15  aromatic  1.369  0.020  1.369
 17Z  C14  C11  aromatic  1.416  0.020  1.416
 17Z  C15  C16  aromatic  1.408  0.020  1.408
 17Z  C10  C11  aromatic  1.420  0.020  1.420
 17Z  C10  C9   aromatic  1.375  0.020  1.375
 17Z  C11  C12  aromatic  1.420  0.020  1.420
 17Z  C16  C17  aromatic  1.369  0.020  1.369
 17Z  C18  C9   single    1.502  0.020  1.502
 17Z  C9   C8   aromatic  1.412  0.020  1.412
 17Z  C12  C17  aromatic  1.415  0.020  1.415
 17Z  C12  C13  aromatic  1.420  0.020  1.420
 17Z  C8   C13  aromatic  1.369  0.020  1.369
 17Z  C13  O20  single    1.352  0.020  1.352
 17Z  C8   H1   single    0.930  0.020  1.080
 17Z  O20  H2   single    0.850  0.020  0.980
 17Z  C17  H3   single    0.930  0.020  1.080
 17Z  C16  H4   single    0.930  0.020  1.080
 17Z  C15  H5   single    0.930  0.020  1.080
 17Z  C14  H6   single    0.930  0.020  1.080
 17Z  O19  H7   single    0.850  0.020  0.980
 17Z  C18  H8   single    0.970  0.020  1.090
 17Z  C18  H9   single    0.970  0.020  1.090
 17Z  C18  H10  single    0.970  0.020  1.090

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
 17Z  H1   C8   C9   118.26  3.000
 17Z  H1   C8   C13  119.75  3.000
 17Z  C9   C8   C13  121.99  3.000
 17Z  C12  C13  O20  116.86  3.000
 17Z  O20  C13  C8   123.29  3.000
 17Z  C12  C13  C8   119.85  3.000
 17Z  H2   O20  C13  110.14  3.000
 17Z  C11  C12  C17  119.15  3.000
 17Z  C17  C12  C13  122.03  3.000
 17Z  C11  C12  C13  118.82  3.000
 17Z  H3   C17  C16  119.61  3.000
 17Z  H3   C17  C12  119.64  3.000
 17Z  C16  C17  C12  120.75  3.000
 17Z  H4   C16  C15  119.79  3.000
 17Z  H4   C16  C17  120.03  3.000
 17Z  C15  C16  C17  120.18  3.000
 17Z  H5   C15  C14  119.88  3.000
 17Z  H5   C15  C16  119.70  3.000
 17Z  C14  C15  C16  120.42  3.000
 17Z  H6   C14  C11  119.74  3.000
 17Z  H6   C14  C15  119.45  3.000
 17Z  C11  C14  C15  120.81  3.000
 17Z  C10  C11  C14  121.77  3.000
 17Z  C10  C11  C12  119.53  3.000
 17Z  C14  C11  C12  118.70  3.000
 17Z  C9   C10  O19  122.91  3.000
 17Z  C9   C10  C11  120.79  3.000
 17Z  O19  C10  C11  116.30  3.000
 17Z  H7   O19  C10  110.76  3.000
 17Z  C18  C9   C10  120.88  3.000
 17Z  C18  C9   C8   120.11  3.000
 17Z  C10  C9   C8   119.01  3.000
 17Z  H10  C18  H9   106.90  3.000
 17Z  H10  C18  H8   107.42  3.000
 17Z  H9   C18  H8   106.95  3.000
 17Z  H10  C18  C9   112.13  3.000
 17Z  H9   C18  C9   111.05  3.000
 17Z  H8   C18  C9   112.09  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
 17Z  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 17Z  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 17Z  CONST_03  C17  C12  C13  C8    180.00   0.0  0
 17Z  CONST_04  C14  C11  C12  C13   180.00   0.0  0
 17Z  CONST_05  C10  C11  C12  C13     0.00   0.0  0
 17Z  CONST_06  C16  C17  C12  C13   180.00   0.0  0
 17Z  CONST_07  C10  C9   C8   C13     0.00   0.0  0
 17Z  CONST_08  C15  C14  C11  C12     0.00   0.0  0
 17Z  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 17Z  CONST_10  C15  C16  C17  C12     0.00   0.0  0
 17Z  CONST_11  C9   C8   C13  C12     0.00   0.0  0
 17Z  CONST_12  C14  C15  C16  C17     0.00   0.0  0
 17Z  CONST_13  C14  C11  C12  C17     0.00   0.0  0
 17Z  CONST_14  C10  C11  C12  C17   180.00   0.0  0
 17Z  CONST_15  C11  C14  C15  C16     0.00   0.0  0
 17Z  CONST_16  C11  C12  C17  C16     0.00   0.0  0
 17Z  CONST_17  C10  C11  C14  C15   180.00   0.0  0
 17Z  CONST_18  C9   C10  C11  C14   180.00   0.0  0
 17Z  CONST_19  O19  C10  C9   C8    180.00   0.0  0
 17Z  CONST_20  C18  C9   C8   C13   180.00   0.0  0
 17Z  CONST_21  C11  C12  C13  O20   180.00   0.0  0
 17Z  CONST_22  C17  C12  C13  O20     0.00   0.0  0
 17Z  CONST_23  C9   C8   C13  O20   180.00   0.0  0
 17Z  CONST_24  O19  C10  C11  C12   180.00   0.0  0
 17Z  CONST_25  O19  C10  C11  C14     0.00   0.0  0
 17Z  CONST_26  C18  C9   C10  C11   180.00   0.0  0
 17Z  CONST_27  H3   C17  C12  C13     0.00   0.0  0
 17Z  CONST_28  H6   C14  C11  C12   180.00   0.0  0
 17Z  CONST_29  H4   C16  C17  C12   180.00   0.0  0
 17Z  CONST_30  H1   C8   C13  C12   180.00   0.0  0
 17Z  CONST_31  H5   C15  C16  C17   180.00   0.0  0
 17Z  Var_01    H8   C18  C9   C8   -119.14  30.0  2

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
 17Z  plan-1  C8   0.020
 17Z  plan-1  C13  0.020
 17Z  plan-1  O20  0.020
 17Z  plan-1  C12  0.020
 17Z  plan-1  C17  0.020
 17Z  plan-1  C16  0.020
 17Z  plan-1  C15  0.020
 17Z  plan-1  C14  0.020
 17Z  plan-1  C11  0.020
 17Z  plan-1  C10  0.020
 17Z  plan-1  O19  0.020
 17Z  plan-1  C9   0.020
 17Z  plan-1  C18  0.020
 17Z  plan-1  H1   0.020
 17Z  plan-1  H3   0.020
 17Z  plan-1  H4   0.020
 17Z  plan-1  H5   0.020
 17Z  plan-1  H6   0.020

