# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:06:56 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: naphthalen-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2ccccc12
#
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
 1NP  1NP  'naphthalen-1-ol          '  ligand  19  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1NP
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
 1NP  O1   O  OH1   0  -0.659  -1.7887   2.0160   0.0885
 1NP  C1   C  CR6   0   0.296  -1.3763   0.7154   0.0224
 1NP  C8A  C  CR66  0   0.010   0.0172   0.4312   0.0051
 1NP  C8   C  CR16  0  -0.289   0.9957   1.4531   0.0156
 1NP  C7   C  CR16  0  -0.257   2.3281   1.1398  -0.0014
 1NP  C2   C  CR16  0  -0.343  -2.2928  -0.3020   0.0215
 1NP  C3   C  CR16  0  -0.256  -1.8678  -1.6456   0.0017
 1NP  C4   C  CR16  0  -0.330  -0.5363  -1.9552  -0.0189
 1NP  C4A  C  CR66  0   0.115   0.4351  -0.9264  -0.0157
 1NP  C5   C  CR16  0  -0.313   1.8208  -1.2141  -0.0332
 1NP  C6   C  CR16  0  -0.253   2.7460  -0.2066  -0.0277
 1NP  HO1  H  HOH1  0   0.476  -1.8843   2.3796  -0.7995
 1NP  H8   H  HCR6  0   0.253   0.6869   2.4892   0.0404
 1NP  H7   H  HCR6  0   0.258   3.0684   1.9288   0.0073
 1NP  H2   H  HCR6  0   0.265  -3.3506  -0.0704   0.0418
 1NP  H3   H  HCR6  0   0.260  -2.6099  -2.4329  -0.0003
 1NP  H4   H  HCR6  0   0.254  -0.2120  -2.9885  -0.0345
 1NP  H5   H  HCR6  0   0.255   2.1402  -2.2494  -0.0511
 1NP  H6   H  HCR6  0   0.258   3.8031  -0.4383  -0.0420

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
 1NP  O1   C1   single    1.366  0.020  1.366
 1NP  C1   C8A  aromatic  1.422  0.020  1.422
 1NP  C1   C2   aromatic  1.369  0.020  1.369
 1NP  C8A  C8   aromatic  1.415  0.020  1.415
 1NP  C8A  C4A  aromatic  1.421  0.020  1.421
 1NP  C8   C7   aromatic  1.369  0.020  1.369
 1NP  C7   C6   aromatic  1.410  0.020  1.410
 1NP  C2   C3   aromatic  1.409  0.020  1.409
 1NP  C3   C4   aromatic  1.367  0.020  1.367
 1NP  C4   C4A  aromatic  1.415  0.020  1.415
 1NP  C4A  C5   aromatic  1.415  0.020  1.415
 1NP  C5   C6   aromatic  1.368  0.020  1.368
 1NP  O1   HO1  single    0.850  0.020  0.980
 1NP  C8   H8   single    0.930  0.020  1.080
 1NP  C7   H7   single    0.930  0.020  1.080
 1NP  C2   H2   single    0.930  0.020  1.080
 1NP  C3   H3   single    0.930  0.020  1.080
 1NP  C4   H4   single    0.930  0.020  1.080
 1NP  C5   H5   single    0.930  0.020  1.080
 1NP  C6   H6   single    0.930  0.020  1.080

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
 1NP  HO1  O1   C1   110.15  3.000
 1NP  C2   C1   C8A  120.48  3.000
 1NP  C2   C1   O1   120.35  3.000
 1NP  C8A  C1   O1   119.12  3.000
 1NP  C4A  C8A  C8   119.14  3.000
 1NP  C4A  C8A  C1   118.64  3.000
 1NP  C8   C8A  C1   122.22  3.000
 1NP  H8   C8   C7   119.84  3.000
 1NP  H8   C8   C8A  119.65  3.000
 1NP  C7   C8   C8A  120.51  3.000
 1NP  H7   C7   C6   119.58  3.000
 1NP  H7   C7   C8   119.93  3.000
 1NP  C6   C7   C8   120.49  3.000
 1NP  H2   C2   C3   119.91  3.000
 1NP  H2   C2   C1   119.66  3.000
 1NP  C3   C2   C1   120.43  3.000
 1NP  H3   C3   C4   120.21  3.000
 1NP  H3   C3   C2   119.14  3.000
 1NP  C4   C3   C2   120.65  3.000
 1NP  H4   C4   C4A  119.22  3.000
 1NP  H4   C4   C3   120.52  3.000
 1NP  C4A  C4   C3   120.26  3.000
 1NP  C5   C4A  C4   121.62  3.000
 1NP  C5   C4A  C8A  118.85  3.000
 1NP  C4   C4A  C8A  119.53  3.000
 1NP  H5   C5   C6   120.30  3.000
 1NP  H5   C5   C4A  118.88  3.000
 1NP  C6   C5   C4A  120.82  3.000
 1NP  H6   C6   C5   120.19  3.000
 1NP  H6   C6   C7   119.61  3.000
 1NP  C5   C6   C7   120.20  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
 1NP  CONST_01  C7   C8   C8A  C1   180.00  0.0  0
 1NP  CONST_02  C4   C4A  C8A  C1     0.00  0.0  0
 1NP  CONST_03  C5   C4A  C8A  C1   180.00  0.0  0
 1NP  CONST_04  C4   C3   C2   C1     0.00  0.0  0
 1NP  CONST_05  C3   C2   C1   C8A    0.00  0.0  0
 1NP  CONST_06  C6   C7   C8   C8A    0.00  0.0  0
 1NP  CONST_07  C3   C4   C4A  C8A    0.00  0.0  0
 1NP  CONST_08  C6   C5   C4A  C8A    0.00  0.0  0
 1NP  CONST_09  C2   C1   C8A  C8   180.00  0.0  0
 1NP  CONST_10  C4   C4A  C8A  C8   180.00  0.0  0
 1NP  CONST_11  C5   C4A  C8A  C8     0.00  0.0  0
 1NP  CONST_12  C5   C6   C7   C8     0.00  0.0  0
 1NP  CONST_13  C4A  C8A  C8   C7     0.00  0.0  0
 1NP  CONST_14  C4A  C5   C6   C7     0.00  0.0  0
 1NP  CONST_15  C4A  C8A  C1   C2     0.00  0.0  0
 1NP  CONST_16  C4A  C4   C3   C2     0.00  0.0  0
 1NP  CONST_17  C5   C4A  C4   C3   180.00  0.0  0
 1NP  CONST_18  C6   C5   C4A  C4   180.00  0.0  0
 1NP  CONST_19  C8   C8A  C1   O1     0.00  0.0  0
 1NP  CONST_20  C4A  C8A  C1   O1   180.00  0.0  0
 1NP  CONST_21  C3   C2   C1   O1   180.00  0.0  0
 1NP  CONST_22  H8   C8   C8A  C1     0.00  0.0  0
 1NP  CONST_23  H3   C3   C2   C1   180.00  0.0  0
 1NP  CONST_24  H2   C2   C1   C8A  180.00  0.0  0
 1NP  CONST_25  H7   C7   C8   C8A  180.00  0.0  0
 1NP  CONST_26  H4   C4   C4A  C8A  180.00  0.0  0
 1NP  CONST_27  H5   C5   C4A  C8A  180.00  0.0  0
 1NP  CONST_28  H6   C6   C7   C8   180.00  0.0  0

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
 1NP  plan-1  O1   0.020
 1NP  plan-1  C1   0.020
 1NP  plan-1  C8A  0.020
 1NP  plan-1  C8   0.020
 1NP  plan-1  C7   0.020
 1NP  plan-1  C2   0.020
 1NP  plan-1  C3   0.020
 1NP  plan-1  C4   0.020
 1NP  plan-1  C4A  0.020
 1NP  plan-1  C5   0.020
 1NP  plan-1  C6   0.020
 1NP  plan-1  H8   0.020
 1NP  plan-1  H7   0.020
 1NP  plan-1  H2   0.020
 1NP  plan-1  H3   0.020
 1NP  plan-1  H4   0.020
 1NP  plan-1  H5   0.020
 1NP  plan-1  H6   0.020

