# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:46:13 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: naphthalen-2-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc2ccccc2c1
#
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
 2NA  2NA  'naphthalen-2-ylmethanol  '  ligand  22  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2NA
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
 2NA  C1    C  CR66  0   0.137   0.6799  -0.6057  -0.1447
 2NA  C2    C  CR16  0  -0.378  -0.6784  -0.9781  -0.2902
 2NA  C3    C  CR6   0   0.084  -1.6824  -0.0486  -0.2497
 2NA  C4    C  CR16  0  -0.280  -1.3522   1.3140  -0.0425
 2NA  C5    C  CR16  0  -0.300  -0.0523   1.7057   0.1054
 2NA  C6    C  CR66  0   0.099   1.0013   0.7603   0.0584
 2NA  C7    C  CR16  0  -0.310   2.3570   1.1339   0.2062
 2NA  C8    C  CR16  0  -0.260   3.3494   0.1923   0.1542
 2NA  C9    C  CR16  0  -0.259   3.0301  -1.1669  -0.0463
 2NA  C30   C  CR16  0  -0.313   1.7258  -1.5567  -0.1911
 2NA  C31   C  CH2   0  -0.220  -3.1184  -0.4434  -0.4377
 2NA  O31   O  OH1   0  -0.668  -3.8728   0.0367   0.6539
 2NA  H2    H  HCR6  0   0.251  -0.9153  -2.0261  -0.4389
 2NA  H4    H  HCR6  0   0.253  -2.1415   2.0542  -0.0075
 2NA  H5    H  HCR6  0   0.254   0.1867   2.7514   0.2584
 2NA  H7    H  HCR6  0   0.255   2.6002   2.1781   0.3626
 2NA  H8    H  HCR6  0   0.258   4.3844   0.4872   0.2687
 2NA  H9    H  HCR6  0   0.258   3.8230  -1.9022  -0.0849
 2NA  H30   H  HCR6  0   0.254   1.4811  -2.6011  -0.3441
 2NA  H31   H  HCH2  0   0.217  -3.4809  -0.0191  -1.3827
 2NA  H31A  H  HCH2  0   0.212  -3.1872  -1.5342  -0.5341
 2NA  HO31  H  HOH1  0   0.458  -4.8042  -0.0399   0.4273

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
 2NA  C1   C2    aromatic  1.416  0.020  1.416
 2NA  C1   C6    aromatic  1.418  0.020  1.418
 2NA  C1   C30   aromatic  1.414  0.020  1.414
 2NA  C2   C3    aromatic  1.369  0.020  1.369
 2NA  C3   C4    aromatic  1.417  0.020  1.417
 2NA  C3   C31   single    1.501  0.020  1.501
 2NA  C4   C5    aromatic  1.366  0.020  1.366
 2NA  C5   C6    aromatic  1.416  0.020  1.416
 2NA  C6   C7    aromatic  1.414  0.020  1.414
 2NA  C7   C8    aromatic  1.369  0.020  1.369
 2NA  C8   C9    aromatic  1.411  0.020  1.411
 2NA  C9   C30   aromatic  1.369  0.020  1.369
 2NA  C31  O31   single    1.411  0.020  1.411
 2NA  C2   H2    single    0.930  0.020  1.080
 2NA  C4   H4    single    0.930  0.020  1.080
 2NA  C5   H5    single    0.930  0.020  1.080
 2NA  C7   H7    single    0.930  0.020  1.080
 2NA  C8   H8    single    0.930  0.020  1.080
 2NA  C9   H9    single    0.930  0.020  1.080
 2NA  C30  H30   single    0.930  0.020  1.080
 2NA  C31  H31   single    0.970  0.020  1.090
 2NA  C31  H31A  single    0.970  0.020  1.090
 2NA  O31  HO31  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
 2NA  C30   C1   C6   119.00  3.000
 2NA  C30   C1   C2   121.95  3.000
 2NA  C6    C1   C2   119.05  3.000
 2NA  H2    C2   C3   119.99  3.000
 2NA  H2    C2   C1   118.54  3.000
 2NA  C3    C2   C1   121.46  3.000
 2NA  C31   C3   C4   119.61  3.000
 2NA  C31   C3   C2   121.29  3.000
 2NA  C4    C3   C2   119.09  3.000
 2NA  H4    C4   C5   119.62  3.000
 2NA  H4    C4   C3   119.48  3.000
 2NA  C5    C4   C3   120.89  3.000
 2NA  H5    C5   C6   119.00  3.000
 2NA  H5    C5   C4   120.14  3.000
 2NA  C6    C5   C4   120.86  3.000
 2NA  C7    C6   C5   122.24  3.000
 2NA  C7    C6   C1   119.13  3.000
 2NA  C5    C6   C1   118.63  3.000
 2NA  H7    C7   C8   120.37  3.000
 2NA  H7    C7   C6   119.01  3.000
 2NA  C8    C7   C6   120.62  3.000
 2NA  H8    C8   C9   119.61  3.000
 2NA  H8    C8   C7   120.12  3.000
 2NA  C9    C8   C7   120.27  3.000
 2NA  H9    C9   C30  120.06  3.000
 2NA  H9    C9   C8   119.60  3.000
 2NA  C30   C9   C8   120.34  3.000
 2NA  H30   C30  C9   120.30  3.000
 2NA  H30   C30  C1   119.06  3.000
 2NA  C9    C30  C1   120.64  3.000
 2NA  H31A  C31  H31  106.73  3.000
 2NA  H31A  C31  O31  111.89  3.000
 2NA  H31   C31  O31  110.98  3.000
 2NA  H31A  C31  C3   109.42  3.000
 2NA  H31   C31  C3   108.79  3.000
 2NA  O31   C31  C3   108.97  3.000
 2NA  HO31  O31  C31  107.96  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
 2NA  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 2NA  CONST_02  C4   C5   C6   C1    0.00   0.0  0
 2NA  CONST_03  C8   C7   C6   C1    0.00   0.0  0
 2NA  CONST_04  C8   C9   C30  C1    0.00   0.0  0
 2NA  CONST_05  C5   C6   C1   C2    0.00   0.0  0
 2NA  CONST_06  C7   C6   C1   C2  180.00   0.0  0
 2NA  CONST_07  C9   C30  C1   C2  180.00   0.0  0
 2NA  CONST_08  C5   C4   C3   C2    0.00   0.0  0
 2NA  CONST_09  C6   C1   C2   C3    0.00   0.0  0
 2NA  CONST_10  C30  C1   C2   C3  180.00   0.0  0
 2NA  CONST_11  C6   C5   C4   C3    0.00   0.0  0
 2NA  CONST_12  C7   C6   C5   C4  180.00   0.0  0
 2NA  CONST_13  C30  C1   C6   C5  180.00   0.0  0
 2NA  CONST_14  C8   C7   C6   C5  180.00   0.0  0
 2NA  CONST_15  C9   C30  C1   C6    0.00   0.0  0
 2NA  CONST_16  C9   C8   C7   C6    0.00   0.0  0
 2NA  CONST_17  C30  C1   C6   C7    0.00   0.0  0
 2NA  CONST_18  C30  C9   C8   C7    0.00   0.0  0
 2NA  CONST_19  C31  C3   C2   C1  180.00   0.0  0
 2NA  CONST_20  C31  C3   C4   C5  180.00   0.0  0
 2NA  CONST_21  H5   C5   C6   C1  180.00   0.0  0
 2NA  CONST_22  H7   C7   C6   C1  180.00   0.0  0
 2NA  CONST_23  H9   C9   C30  C1  180.00   0.0  0
 2NA  CONST_24  H30  C30  C1   C2    0.00   0.0  0
 2NA  CONST_25  H4   C4   C3   C2  180.00   0.0  0
 2NA  CONST_26  H2   C2   C3   C4  180.00   0.0  0
 2NA  CONST_27  H8   C8   C7   C6  180.00   0.0  0
 2NA  Var_01    O31  C31  C3   C2  126.20  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
 2NA  plan-1  C1   0.020
 2NA  plan-1  C2   0.020
 2NA  plan-1  C3   0.020
 2NA  plan-1  C4   0.020
 2NA  plan-1  C5   0.020
 2NA  plan-1  C6   0.020
 2NA  plan-1  C7   0.020
 2NA  plan-1  C8   0.020
 2NA  plan-1  C9   0.020
 2NA  plan-1  C30  0.020
 2NA  plan-1  C31  0.020
 2NA  plan-1  H2   0.020
 2NA  plan-1  H4   0.020
 2NA  plan-1  H5   0.020
 2NA  plan-1  H7   0.020
 2NA  plan-1  H8   0.020
 2NA  plan-1  H9   0.020
 2NA  plan-1  H30  0.020

