# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:15:28 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-hydroxynaphthalene-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2ccccc2c1C=O
#
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
 7WO  7WO  2-hydroxynaphthalene-1-carbaldehyde  ligand  21  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7WO
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
 7WO  C7   C  CR16  0  -0.270  -3.3493   0.2855  -0.0334
 7WO  C    C  C1    0   0.149   1.6930   1.5581   0.0908
 7WO  C1   C  CR6   0  -0.227   0.9109   0.3442   0.0647
 7WO  C10  C  CR66  0   0.175  -0.5261   0.3659   0.0321
 7WO  C9   C  CR16  0  -0.365  -1.2908   1.5532   0.0234
 7WO  C8   C  CR16  0  -0.235  -2.6627   1.5100  -0.0085
 7WO  C6   C  CR16  0  -0.294  -2.6353  -0.8831  -0.0259
 7WO  C5   C  CR66  0   0.070  -1.2259  -0.8657   0.0069
 7WO  C4   C  CR16  0  -0.281  -0.4906  -2.0800   0.0152
 7WO  C3   C  CR16  0  -0.342   0.8684  -2.0989   0.0469
 7WO  C2   C  CR6   0   0.378   1.5870  -0.8808   0.0714
 7WO  O1   O  OH1   0  -0.609   2.9063  -0.9631   0.1005
 7WO  H1   H  HCR6  0   0.261  -4.4304   0.2695  -0.0578
 7WO  H2   H  H     0   0.229   1.1533   2.5122   0.0861
 7WO  H5   H  HCR6  0   0.257  -0.8130   2.5224   0.0420
 7WO  H6   H  HCR6  0   0.265  -3.2219   2.4366  -0.0145
 7WO  H7   H  HCR6  0   0.262  -3.1450  -1.8387  -0.0454
 7WO  H8   H  HCR6  0   0.274  -1.0375  -3.0151  -0.0047
 7WO  H9   H  HCR6  0   0.281   1.4160  -3.0323   0.0534
 7WO  H10  H  HOH1  0   0.478   3.2648  -0.0416   0.1156
 7WO  O2   O  O     0  -0.456   2.9220   1.5806   0.1182

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
 7WO  O1   C2   single    1.322  0.020  1.322
 7WO  C    C1   single    1.444  0.020  1.444
 7WO  C2   C1   aromatic  1.399  0.020  1.399
 7WO  C2   C3   aromatic  1.414  0.020  1.414
 7WO  C1   C10  aromatic  1.438  0.020  1.438
 7WO  C3   C4   aromatic  1.359  0.020  1.359
 7WO  C10  C9   aromatic  1.412  0.020  1.412
 7WO  C10  C5   aromatic  1.417  0.020  1.417
 7WO  C9   C8   aromatic  1.373  0.020  1.373
 7WO  C4   C5   aromatic  1.420  0.020  1.420
 7WO  C5   C6   aromatic  1.410  0.020  1.410
 7WO  C8   C7   aromatic  1.404  0.020  1.404
 7WO  C6   C7   aromatic  1.370  0.020  1.370
 7WO  C7   H1   single    0.930  0.020  1.080
 7WO  C    H2   single    0.930  0.020  1.080
 7WO  C9   H5   single    0.930  0.020  1.080
 7WO  C8   H6   single    0.930  0.020  1.080
 7WO  C6   H7   single    0.930  0.020  1.080
 7WO  C4   H8   single    0.930  0.020  1.080
 7WO  C3   H9   single    0.930  0.020  1.080
 7WO  O1   H10  single    0.850  0.020  0.980
 7WO  C    O2   double    1.230  0.020  1.230

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
 7WO  H1   C7   C6   120.57  3.000
 7WO  H1   C7   C8   120.14  3.000
 7WO  C6   C7   C8   119.28  3.000
 7WO  O2   C    H2   118.44  3.000
 7WO  O2   C    C1   123.86  3.000
 7WO  H2   C    C1   117.70  3.000
 7WO  C2   C1   C10  119.76  3.000
 7WO  C10  C1   C    121.94  3.000
 7WO  C2   C1   C    118.30  3.000
 7WO  C5   C10  C9   117.59  3.000
 7WO  C5   C10  C1   118.76  3.000
 7WO  C9   C10  C1   123.65  3.000
 7WO  H5   C9   C8   118.05  3.000
 7WO  H5   C9   C10  120.96  3.000
 7WO  C8   C9   C10  120.98  3.000
 7WO  H6   C8   C9   119.30  3.000
 7WO  H6   C8   C7   119.60  3.000
 7WO  C9   C8   C7   121.10  3.000
 7WO  H7   C6   C5   118.80  3.000
 7WO  H7   C6   C7   120.49  3.000
 7WO  C5   C6   C7   120.71  3.000
 7WO  C4   C5   C6   120.49  3.000
 7WO  C6   C5   C10  120.33  3.000
 7WO  C4   C5   C10  119.18  3.000
 7WO  H8   C4   C3   119.54  3.000
 7WO  H8   C4   C5   118.47  3.000
 7WO  C3   C4   C5   121.99  3.000
 7WO  H9   C3   C2   119.05  3.000
 7WO  H9   C3   C4   121.20  3.000
 7WO  C2   C3   C4   119.75  3.000
 7WO  O1   C2   C3   116.98  3.000
 7WO  C3   C2   C1   120.55  3.000
 7WO  O1   C2   C1   122.46  3.000
 7WO  H10  O1   C2   107.70  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
 7WO  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 7WO  CONST_02  C10  C5   C6   C7      0.00   0.0  0
 7WO  CONST_03  C4   C5   C6   C7    180.00   0.0  0
 7WO  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 7WO  CONST_05  C8   C9   C10  C1    180.00   0.0  0
 7WO  CONST_06  C4   C5   C10  C1      0.00   0.0  0
 7WO  CONST_07  C6   C5   C10  C1    180.00   0.0  0
 7WO  CONST_08  C3   C2   C1   C10     0.00   0.0  0
 7WO  CONST_09  C3   C4   C5   C10     0.00   0.0  0
 7WO  CONST_10  C2   C1   C10  C9    180.00   0.0  0
 7WO  CONST_11  C4   C5   C10  C9    180.00   0.0  0
 7WO  CONST_12  C6   C5   C10  C9      0.00   0.0  0
 7WO  CONST_13  C6   C7   C8   C9      0.00   0.0  0
 7WO  CONST_14  C5   C10  C9   C8      0.00   0.0  0
 7WO  CONST_15  C5   C6   C7   C8      0.00   0.0  0
 7WO  CONST_16  C3   C4   C5   C6    180.00   0.0  0
 7WO  CONST_17  C2   C1   C10  C5      0.00   0.0  0
 7WO  CONST_18  C2   C3   C4   C5      0.00   0.0  0
 7WO  CONST_19  C3   C2   C1   C     180.00   0.0  0
 7WO  CONST_20  C9   C10  C1   C       0.00   0.0  0
 7WO  CONST_21  C5   C10  C1   C     180.00   0.0  0
 7WO  CONST_22  O1   C2   C1   C10   180.00   0.0  0
 7WO  CONST_23  O1   C2   C3   C4    180.00   0.0  0
 7WO  CONST_24  H5   C9   C8   C7    180.00   0.0  0
 7WO  CONST_25  H9   C3   C2   C1    180.00   0.0  0
 7WO  CONST_26  H6   C8   C9   C10   180.00   0.0  0
 7WO  CONST_27  H8   C4   C5   C10   180.00   0.0  0
 7WO  CONST_28  H7   C6   C5   C10   180.00   0.0  0
 7WO  CONST_29  H1   C7   C8   C9    180.00   0.0  0
 7WO  Var_01    O2   C    C1   C10  -179.96  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
 7WO  plan-1  C7   0.020
 7WO  plan-1  C    0.020
 7WO  plan-1  C1   0.020
 7WO  plan-1  C10  0.020
 7WO  plan-1  C9   0.020
 7WO  plan-1  C8   0.020
 7WO  plan-1  C6   0.020
 7WO  plan-1  C5   0.020
 7WO  plan-1  C4   0.020
 7WO  plan-1  C3   0.020
 7WO  plan-1  C2   0.020
 7WO  plan-1  O1   0.020
 7WO  plan-1  H1   0.020
 7WO  plan-1  H5   0.020
 7WO  plan-1  H6   0.020
 7WO  plan-1  H7   0.020
 7WO  plan-1  H8   0.020
 7WO  plan-1  H9   0.020
 7WO  plan-2  C    0.020
 7WO  plan-2  C1   0.020
 7WO  plan-2  H2   0.020
 7WO  plan-2  O2   0.020

