# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:20:17 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)CCCc2c1
#
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
 718  718  6-hydroxy-3,4-dihydronaphthalen-1(2H)-one  ligand  22  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_718
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
 718  C4   C  CR6   0  -0.235  -0.3459   0.5418  -0.0808
 718  C5   C  CR16  0  -0.158   0.5826   1.5865  -0.0030
 718  C6   C  CR16  0  -0.381   1.9364   1.3450   0.0005
 718  C7   C  CH2   0  -0.499  -0.8460  -1.9290  -0.2382
 718  C8   C  CH2   0  -0.476  -2.1913  -1.5852   0.3794
 718  C10  C  C     0   0.364  -1.7881   0.8556  -0.1028
 718  C9   C  CH2   0  -0.584  -2.7413  -0.3061  -0.2321
 718  C3   C  CR6   0   0.250   0.1168  -0.7792  -0.1481
 718  C2   C  CR16  0  -0.437   1.4843  -1.0218  -0.1426
 718  C1   C  CR6   0   0.397   2.3946   0.0266  -0.0728
 718  O1   O  OH1   0  -0.666   3.7217  -0.1670  -0.0655
 718  O11  O  O     0  -0.369  -2.1925   2.0017  -0.0472
 718  H1   H  HCR6  0   0.271   0.2283   2.6072   0.0533
 718  H2   H  HCR6  0   0.233   2.6464   2.1590   0.0601
 718  H3   H  HCH2  0   0.247  -0.4172  -2.8110   0.2402
 718  H4   H  HCH2  0   0.272  -0.9834  -2.1918  -1.2930
 718  H5   H  HCH2  0   0.267  -2.8956  -2.4036   0.2285
 718  H6   H  HCH2  0   0.259  -2.0788  -1.4606   1.4594
 718  H7   H  HCH2  0   0.278  -2.9161  -0.4595  -1.3043
 718  H8   H  HCH2  0   0.263  -3.7022  -0.0267   0.2015
 718  H9   H  HCR6  0   0.231   1.8404  -2.0459  -0.1917
 718  H10  H  HOH1  0   0.473   3.9295  -1.1048  -0.1192

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
 718  C7   C3   single    1.502  0.020  1.502
 718  C7   C8   single    1.520  0.020  1.520
 718  C2   C3   aromatic  1.389  0.020  1.389
 718  C2   C1   aromatic  1.390  0.020  1.390
 718  O1   C1   single    1.341  0.020  1.341
 718  C3   C4   aromatic  1.401  0.020  1.401
 718  C1   C6   aromatic  1.398  0.020  1.398
 718  C8   C9   single    1.521  0.020  1.521
 718  C9   C10  single    1.508  0.020  1.508
 718  C4   C10  single    1.476  0.020  1.476
 718  C4   C5   aromatic  1.400  0.020  1.400
 718  C6   C5   aromatic  1.375  0.020  1.375
 718  C10  O11  double    1.217  0.020  1.217
 718  C5   H1   single    0.930  0.020  1.080
 718  C6   H2   single    0.930  0.020  1.080
 718  C7   H3   single    0.970  0.020  1.090
 718  C7   H4   single    0.970  0.020  1.090
 718  C8   H5   single    0.970  0.020  1.090
 718  C8   H6   single    0.970  0.020  1.090
 718  C9   H7   single    0.970  0.020  1.090
 718  C9   H8   single    0.970  0.020  1.090
 718  C2   H9   single    0.930  0.020  1.080
 718  O1   H10  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
 718  C3   C4   C10  121.49  3.000
 718  C10  C4   C5   119.35  3.000
 718  C3   C4   C5   119.15  3.000
 718  H1   C5   C6   119.20  3.000
 718  H1   C5   C4   119.33  3.000
 718  C6   C5   C4   121.47  3.000
 718  H2   C6   C1   119.83  3.000
 718  H2   C6   C5   120.93  3.000
 718  C1   C6   C5   119.23  3.000
 718  H4   C7   H3   106.11  3.000
 718  H4   C7   C3   108.76  3.000
 718  H3   C7   C3   109.90  3.000
 718  H4   C7   C8   109.54  3.000
 718  H3   C7   C8   110.64  3.000
 718  C3   C7   C8   111.70  3.000
 718  H6   C8   H5   106.78  3.000
 718  H6   C8   C9   109.80  3.000
 718  H5   C8   C9   110.01  3.000
 718  H6   C8   C7   109.65  3.000
 718  H5   C8   C7   110.23  3.000
 718  C9   C8   C7   110.31  3.000
 718  O11  C10  C9   121.30  3.000
 718  O11  C10  C4   121.62  3.000
 718  C9   C10  C4   117.06  3.000
 718  H8   C9   H7   106.50  3.000
 718  H8   C9   C10  108.99  3.000
 718  H7   C9   C10  106.99  3.000
 718  H8   C9   C8   111.98  3.000
 718  H7   C9   C8   109.45  3.000
 718  C10  C9   C8   112.63  3.000
 718  C2   C3   C7   119.84  3.000
 718  C2   C3   C4   119.32  3.000
 718  C7   C3   C4   120.84  3.000
 718  H9   C2   C1   119.93  3.000
 718  H9   C2   C3   119.19  3.000
 718  C1   C2   C3   120.88  3.000
 718  O1   C1   C2   122.64  3.000
 718  O1   C1   C6   117.41  3.000
 718  C2   C1   C6   119.95  3.000
 718  H10  O1   C1   110.74  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
 718  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 718  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 718  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 718  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 718  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 718  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 718  CONST_07  O1   C1   C6   C5   180.00   0.0  0
 718  CONST_08  O1   C1   C2   C3   180.00   0.0  0
 718  CONST_09  H9   C2   C3   C4   180.00   0.0  0
 718  CONST_10  H2   C6   C5   C4   180.00   0.0  0
 718  CONST_11  H1   C5   C4   C10    0.00   0.0  0
 718  Var_01    C8   C7   C3   C4   -26.37  30.0  1
 718  Var_02    C8   C9   C10  C4    29.80  30.0  1
 718  Var_03    C9   C10  C4   C5   178.08  30.0  1
 718  Var_04    C10  C9   C8   C7   -56.02  30.0  1
 718  Var_05    C3   C7   C8   C9    53.68  30.0  1

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
 718  plan-1  C4   0.020
 718  plan-1  C10  0.020
 718  plan-1  C9   0.020
 718  plan-1  O11  0.020
 718  plan-2  C4   0.020
 718  plan-2  C5   0.020
 718  plan-2  C6   0.020
 718  plan-2  C7   0.020
 718  plan-2  C10  0.020
 718  plan-2  C3   0.020
 718  plan-2  C2   0.020
 718  plan-2  C1   0.020
 718  plan-2  O1   0.020
 718  plan-2  H1   0.020
 718  plan-2  H2   0.020
 718  plan-2  H9   0.020

