# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 21:08:37 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: naphthalene-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc2ccccc2cc1O
#
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
 D48  D48  'naphthalene-2,3-diol     '  ligand  20  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D48
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
 D48  O1   O  OH1   0  -0.630  -2.8308   1.5508   0.0871
 D48  C1   C  CR6   0   0.306  -1.6866   0.8426   0.0476
 D48  C2   C  CR16  0  -0.421  -0.4824   1.4885   0.0482
 D48  C3   C  CR66  0   0.114   0.7331   0.7650   0.0102
 D48  C4   C  CR16  0  -0.321   1.9888   1.4141   0.0130
 D48  C5   C  CR16  0  -0.265   3.1523   0.6914  -0.0224
 D48  C6   C  CR16  0  -0.266   3.1121  -0.7168  -0.0638
 D48  C7   C  CR16  0  -0.319   1.9087  -1.3720  -0.0677
 D48  C8   C  CR66  0   0.112   0.6937  -0.6516  -0.0307
 D48  C9   C  CR16  0  -0.448  -0.5632  -1.3027  -0.0319
 D48  C10  C  CR6   0   0.275  -1.7228  -0.5826   0.0066
 D48  O2   O  OH1   0  -0.641  -2.9613  -1.1160   0.0107
 D48  H1   H  HOH1  0   0.475  -3.5951   0.9623   0.0853
 D48  H2   H  HCR6  0   0.262  -0.4580   2.5716   0.0795
 D48  H3   H  HCR6  0   0.251   2.0199   2.4968   0.0440
 D48  H4   H  HCR6  0   0.253   4.1069   1.2015  -0.0187
 D48  H5   H  HCR6  0   0.253   4.0355  -1.2807  -0.0924
 D48  H6   H  HCR6  0   0.251   1.8760  -2.4546  -0.0987
 D48  H7   H  HCR6  0   0.272  -0.5993  -2.3866  -0.0627
 D48  H8   H  HOH1  0   0.486  -2.9250  -2.0792  -0.0049

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
 D48  C5   C4   aromatic  1.370  0.020  1.370
 D48  C5   C6   aromatic  1.409  0.020  1.409
 D48  C4   C3   aromatic  1.414  0.020  1.414
 D48  C6   C7   aromatic  1.370  0.020  1.370
 D48  C3   C2   aromatic  1.415  0.020  1.415
 D48  C3   C8   aromatic  1.418  0.020  1.418
 D48  C7   C8   aromatic  1.413  0.020  1.413
 D48  C2   C1   aromatic  1.367  0.020  1.367
 D48  C8   C9   aromatic  1.415  0.020  1.415
 D48  C1   O1   single    1.346  0.020  1.346
 D48  C1   C10  aromatic  1.426  0.020  1.426
 D48  C9   C10  aromatic  1.366  0.020  1.366
 D48  C10  O2   single    1.349  0.020  1.349
 D48  O1   H1   single    0.850  0.020  0.980
 D48  C2   H2   single    0.930  0.020  1.080
 D48  C4   H3   single    0.930  0.020  1.080
 D48  C5   H4   single    0.930  0.020  1.080
 D48  C6   H5   single    0.930  0.020  1.080
 D48  C7   H6   single    0.930  0.020  1.080
 D48  C9   H7   single    0.930  0.020  1.080
 D48  O2   H8   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
 D48  H1   O1   C1   110.64  3.000
 D48  C10  C1   C2   119.65  3.000
 D48  C10  C1   O1   120.33  3.000
 D48  C2   C1   O1   120.03  3.000
 D48  H2   C2   C3   119.50  3.000
 D48  H2   C2   C1   119.48  3.000
 D48  C3   C2   C1   121.02  3.000
 D48  C8   C3   C4   118.92  3.000
 D48  C8   C3   C2   119.20  3.000
 D48  C4   C3   C2   121.88  3.000
 D48  H3   C4   C5   120.23  3.000
 D48  H3   C4   C3   118.97  3.000
 D48  C5   C4   C3   120.80  3.000
 D48  H4   C5   C6   119.75  3.000
 D48  H4   C5   C4   120.02  3.000
 D48  C6   C5   C4   120.24  3.000
 D48  H5   C6   C7   120.01  3.000
 D48  H5   C6   C5   119.80  3.000
 D48  C7   C6   C5   120.19  3.000
 D48  H6   C7   C8   118.95  3.000
 D48  H6   C7   C6   120.29  3.000
 D48  C8   C7   C6   120.75  3.000
 D48  C9   C8   C7   121.94  3.000
 D48  C9   C8   C3   118.96  3.000
 D48  C7   C8   C3   119.10  3.000
 D48  H7   C9   C10  119.95  3.000
 D48  H7   C9   C8   119.28  3.000
 D48  C10  C9   C8   120.76  3.000
 D48  O2   C10  C9   124.85  3.000
 D48  O2   C10  C1   114.74  3.000
 D48  C9   C10  C1   120.41  3.000
 D48  H8   O2   C10  111.13  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
 D48  CONST_01  C4   C3   C2   C1  180.00  0.0  0
 D48  CONST_02  C8   C3   C2   C1    0.00  0.0  0
 D48  CONST_03  C8   C9   C10  C1    0.00  0.0  0
 D48  CONST_04  C5   C4   C3   C2  180.00  0.0  0
 D48  CONST_05  C7   C8   C3   C2  180.00  0.0  0
 D48  CONST_06  C9   C8   C3   C2    0.00  0.0  0
 D48  CONST_07  C9   C10  C1   C2    0.00  0.0  0
 D48  CONST_08  C6   C5   C4   C3    0.00  0.0  0
 D48  CONST_09  C10  C1   C2   C3    0.00  0.0  0
 D48  CONST_10  C6   C7   C8   C3    0.00  0.0  0
 D48  CONST_11  C10  C9   C8   C3    0.00  0.0  0
 D48  CONST_12  C7   C6   C5   C4    0.00  0.0  0
 D48  CONST_13  C7   C8   C3   C4    0.00  0.0  0
 D48  CONST_14  C9   C8   C3   C4  180.00  0.0  0
 D48  CONST_15  C8   C3   C4   C5    0.00  0.0  0
 D48  CONST_16  C8   C7   C6   C5    0.00  0.0  0
 D48  CONST_17  C9   C8   C7   C6  180.00  0.0  0
 D48  CONST_18  C10  C9   C8   C7  180.00  0.0  0
 D48  CONST_19  C3   C2   C1   O1  180.00  0.0  0
 D48  CONST_20  C9   C10  C1   O1  180.00  0.0  0
 D48  CONST_21  O2   C10  C1   C2  180.00  0.0  0
 D48  CONST_22  O2   C10  C9   C8  180.00  0.0  0
 D48  CONST_23  H7   C9   C10  C1  180.00  0.0  0
 D48  CONST_24  H3   C4   C3   C2    0.00  0.0  0
 D48  CONST_25  H4   C5   C4   C3  180.00  0.0  0
 D48  CONST_26  H6   C7   C8   C3  180.00  0.0  0
 D48  CONST_27  H5   C6   C5   C4  180.00  0.0  0
 D48  CONST_28  H2   C2   C3   C4    0.00  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
 D48  plan-1  O1   0.020
 D48  plan-1  C1   0.020
 D48  plan-1  C2   0.020
 D48  plan-1  C3   0.020
 D48  plan-1  C4   0.020
 D48  plan-1  C5   0.020
 D48  plan-1  C6   0.020
 D48  plan-1  C7   0.020
 D48  plan-1  C8   0.020
 D48  plan-1  C9   0.020
 D48  plan-1  C10  0.020
 D48  plan-1  O2   0.020
 D48  plan-1  H2   0.020
 D48  plan-1  H3   0.020
 D48  plan-1  H4   0.020
 D48  plan-1  H5   0.020
 D48  plan-1  H6   0.020
 D48  plan-1  H7   0.020

