# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:03:17 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: naphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2ccccc2c1
#
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
 03V  03V  'naphthalen-2-ol          '  ligand  19  11  .  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_03V
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
 03V  C1   C  CR16  0  -0.380   1.8589   1.1298   0.1451
 03V  O1   O  OH1   0  -0.632   3.3214  -0.7823   0.1625
 03V  C2   C  CR6   0   0.365   2.0760  -0.2689   0.1327
 03V  C3   C  CR16  0  -0.420   1.0071  -1.1292   0.0885
 03V  C4   C  CR66  0   0.136  -0.3128  -0.6290   0.0540
 03V  C5   C  CR66  0   0.089  -0.5346   0.7731   0.0662
 03V  C7   C  CR16  0  -0.293   0.5884   1.6304   0.1128
 03V  C8   C  CR16  0  -0.305  -1.8588   1.2684   0.0305
 03V  C9   C  CR16  0  -0.269  -2.9242   0.4113  -0.0165
 03V  C10  C  CR16  0  -0.255  -2.7062  -0.9834  -0.0291
 03V  C11  C  CR16  0  -0.323  -1.4360  -1.4909   0.0057
 03V  H1   H  HCR6  0   0.276   2.7059   1.8055   0.1803
 03V  HO1  H  HOH1  0   0.476   3.9772  -0.0768   0.1849
 03V  H3   H  HCR6  0   0.259   1.1712  -2.2006   0.0786
 03V  H7   H  HCR6  0   0.261   0.4351   2.7027   0.1230
 03V  H8   H  HCR6  0   0.254  -2.0155   2.3407   0.0402
 03V  H9   H  HCR6  0   0.254  -3.9349   0.7971  -0.0445
 03V  H10  H  HCR6  0   0.256  -3.5535  -1.6559  -0.0673
 03V  H11  H  HCR6  0   0.252  -1.2765  -2.5625  -0.0044

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
 03V  C2   C1   aromatic  1.415  0.020  1.415
 03V  C1   C7   aromatic  1.366  0.020  1.366
 03V  C1   H1   single    0.930  0.020  1.080
 03V  O1   C2   single    1.347  0.020  1.347
 03V  O1   HO1  single    0.850  0.020  0.980
 03V  C3   C2   aromatic  1.373  0.020  1.373
 03V  C3   C4   aromatic  1.412  0.020  1.412
 03V  C3   H3   single    0.930  0.020  1.080
 03V  C11  C4   aromatic  1.417  0.020  1.417
 03V  C4   C5   aromatic  1.420  0.020  1.420
 03V  C5   C8   aromatic  1.414  0.020  1.414
 03V  C5   C7   aromatic  1.414  0.020  1.414
 03V  C7   H7   single    0.930  0.020  1.080
 03V  C9   C8   aromatic  1.368  0.020  1.368
 03V  C8   H8   single    0.930  0.020  1.080
 03V  C10  C9   aromatic  1.412  0.020  1.412
 03V  C9   H9   single    0.930  0.020  1.080
 03V  C11  C10  aromatic  1.368  0.020  1.368
 03V  C10  H10  single    0.930  0.020  1.080
 03V  C11  H11  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
 03V  H1   C1   C7   119.94  3.000
 03V  H1   C1   C2   119.75  3.000
 03V  C7   C1   C2   120.31  3.000
 03V  HO1  O1   C2   110.52  3.000
 03V  C3   C2   O1   118.79  3.000
 03V  C3   C2   C1   120.00  3.000
 03V  O1   C2   C1   121.21  3.000
 03V  H3   C3   C4   119.43  3.000
 03V  H3   C3   C2   120.12  3.000
 03V  C4   C3   C2   120.45  3.000
 03V  C11  C4   C5   118.51  3.000
 03V  C5   C4   C3   119.72  3.000
 03V  C11  C4   C3   121.77  3.000
 03V  C8   C5   C7   122.16  3.000
 03V  C7   C5   C4   118.37  3.000
 03V  C8   C5   C4   119.47  3.000
 03V  H7   C7   C5   119.22  3.000
 03V  H7   C7   C1   119.61  3.000
 03V  C5   C7   C1   121.16  3.000
 03V  H8   C8   C9   120.50  3.000
 03V  H8   C8   C5   118.80  3.000
 03V  C9   C8   C5   120.70  3.000
 03V  H9   C9   C10  119.75  3.000
 03V  H9   C9   C8   120.32  3.000
 03V  C10  C9   C8   119.93  3.000
 03V  H10  C10  C11  119.81  3.000
 03V  H10  C10  C9   119.55  3.000
 03V  C11  C10  C9   120.64  3.000
 03V  H11  C11  C10  120.22  3.000
 03V  H11  C11  C4   119.03  3.000
 03V  C10  C11  C4   120.75  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
 03V  CONST_01  C4   C3   C2   C1    0.00  0.0  0
 03V  CONST_02  C4   C5   C7   C1    0.00  0.0  0
 03V  CONST_03  C8   C5   C7   C1  180.00  0.0  0
 03V  CONST_04  C5   C7   C1   C2    0.00  0.0  0
 03V  CONST_05  C11  C4   C3   C2  180.00  0.0  0
 03V  CONST_06  C5   C4   C3   C2    0.00  0.0  0
 03V  CONST_07  C7   C1   C2   C3    0.00  0.0  0
 03V  CONST_08  C10  C11  C4   C3  180.00  0.0  0
 03V  CONST_09  C8   C5   C4   C3  180.00  0.0  0
 03V  CONST_10  C7   C5   C4   C3    0.00  0.0  0
 03V  CONST_11  C9   C10  C11  C4    0.00  0.0  0
 03V  CONST_12  C9   C8   C5   C4    0.00  0.0  0
 03V  CONST_13  C10  C11  C4   C5    0.00  0.0  0
 03V  CONST_14  C10  C9   C8   C5    0.00  0.0  0
 03V  CONST_15  C11  C4   C5   C7  180.00  0.0  0
 03V  CONST_16  C9   C8   C5   C7  180.00  0.0  0
 03V  CONST_17  C11  C4   C5   C8    0.00  0.0  0
 03V  CONST_18  C11  C10  C9   C8    0.00  0.0  0
 03V  CONST_19  C7   C1   C2   O1  180.00  0.0  0
 03V  CONST_20  C4   C3   C2   O1  180.00  0.0  0
 03V  CONST_21  H3   C3   C2   C1  180.00  0.0  0
 03V  CONST_22  H7   C7   C1   C2  180.00  0.0  0
 03V  CONST_23  H1   C1   C2   C3  180.00  0.0  0
 03V  CONST_24  H11  C11  C4   C3    0.00  0.0  0
 03V  CONST_25  H10  C10  C11  C4  180.00  0.0  0
 03V  CONST_26  H8   C8   C5   C4  180.00  0.0  0
 03V  CONST_27  H9   C9   C8   C5  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
 03V  plan-1  C1   0.020
 03V  plan-1  O1   0.020
 03V  plan-1  C2   0.020
 03V  plan-1  C3   0.020
 03V  plan-1  C4   0.020
 03V  plan-1  C5   0.020
 03V  plan-1  C7   0.020
 03V  plan-1  C8   0.020
 03V  plan-1  C9   0.020
 03V  plan-1  C10  0.020
 03V  plan-1  C11  0.020
 03V  plan-1  H1   0.020
 03V  plan-1  H3   0.020
 03V  plan-1  H7   0.020
 03V  plan-1  H8   0.020
 03V  plan-1  H9   0.020
 03V  plan-1  H10  0.020
 03V  plan-1  H11  0.020

