# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:26:10 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5,6,7,8-tetrahydronaphthalen-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
 TN1  TN1  5,6,7,8-tetrahydronaphthalen-1-ol  ligand  23  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TN1
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
 TN1  C1   C  CR6   0  -0.042   0.0969   0.3854  -0.0623
 TN1  C2   C  CR6   0   0.323   1.4670   0.6888  -0.0546
 TN1  C3   C  CR16  0  -0.357   2.4258  -0.3170  -0.0561
 TN1  C4   C  CR16  0  -0.249   2.0229  -1.6433  -0.0456
 TN1  C5   C  CR16  0  -0.331   0.6758  -1.9619  -0.0294
 TN1  C6   C  CR6   0   0.074  -0.2911  -0.9568  -0.0369
 TN1  C7   C  CH2   0  -0.497  -1.7491  -1.3450  -0.0274
 TN1  C8   C  CH2   0  -0.443  -2.6661  -0.2145   0.4123
 TN1  C9   C  CH2   0  -0.439  -2.3333   1.0465  -0.3674
 TN1  C10  C  CH2   0  -0.538  -0.9133   1.5086  -0.0639
 TN1  O11  O  OH1   0  -0.635   1.9221   1.9623  -0.0456
 TN1  HG   H  HCR6  0   0.254   3.4771  -0.0560  -0.0572
 TN1  HF   H  HCR6  0   0.250   2.7683  -2.4282  -0.0400
 TN1  HE   H  HCR6  0   0.238   0.3644  -2.9997  -0.0054
 TN1  HD1  H  HCH2  0   0.241  -2.0350  -1.6652  -1.0354
 TN1  HD2  H  HCH2  0   0.246  -1.8835  -2.2192   0.6138
 TN1  HC1  H  HCH2  0   0.236  -3.7079  -0.5016   0.2569
 TN1  HC2  H  HCH2  0   0.222  -2.5456  -0.0285   1.4843
 TN1  HB1  H  HCH2  0   0.225  -2.4363   0.8460  -1.4382
 TN1  HB2  H  HCH2  0   0.239  -3.0317   1.8514  -0.1315
 TN1  HA1  H  HCH2  0   0.247  -0.6374   2.2750  -0.7969
 TN1  HA2  H  HCH2  0   0.252  -0.9023   2.0070   0.9131
 TN1  HH   H  HOH1  0   0.481   1.1954   2.5921  -0.0001

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
 TN1  C1   C2   aromatic  1.403  0.020  1.403
 TN1  C1   C6   aromatic  1.397  0.020  1.397
 TN1  C1   C10  single    1.511  0.020  1.511
 TN1  C2   C3   aromatic  1.390  0.020  1.390
 TN1  C2   O11  single    1.352  0.020  1.352
 TN1  C3   C4   aromatic  1.386  0.020  1.386
 TN1  C3   HG   single    0.930  0.020  1.080
 TN1  C4   C5   aromatic  1.384  0.020  1.384
 TN1  C4   HF   single    0.930  0.020  1.080
 TN1  C5   C6   aromatic  1.395  0.020  1.395
 TN1  C5   HE   single    0.930  0.020  1.080
 TN1  C6   C7   single    1.509  0.020  1.509
 TN1  C7   C8   single    1.521  0.020  1.521
 TN1  C7   HD1  single    0.970  0.020  1.090
 TN1  C7   HD2  single    0.970  0.020  1.090
 TN1  C8   C9   single    1.520  0.020  1.520
 TN1  C8   HC1  single    0.970  0.020  1.090
 TN1  C8   HC2  single    0.970  0.020  1.090
 TN1  C9   C10  single    1.524  0.020  1.524
 TN1  C9   HB1  single    0.970  0.020  1.090
 TN1  C9   HB2  single    0.970  0.020  1.090
 TN1  C10  HA1  single    0.970  0.020  1.090
 TN1  C10  HA2  single    0.970  0.020  1.090
 TN1  O11  HH   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
 TN1  C10  C1   C6   121.91  3.000
 TN1  C10  C1   C2   119.48  3.000
 TN1  C6   C1   C2   118.59  3.000
 TN1  O11  C2   C3   116.70  3.000
 TN1  O11  C2   C1   122.15  3.000
 TN1  C3   C2   C1   121.15  3.000
 TN1  HG   C3   C4   120.84  3.000
 TN1  HG   C3   C2   119.69  3.000
 TN1  C4   C3   C2   119.47  3.000
 TN1  HF   C4   C5   120.21  3.000
 TN1  HF   C4   C3   119.59  3.000
 TN1  C5   C4   C3   120.20  3.000
 TN1  HE   C5   C6   119.41  3.000
 TN1  HE   C5   C4   120.01  3.000
 TN1  C6   C5   C4   120.58  3.000
 TN1  C7   C6   C5   118.97  3.000
 TN1  C7   C6   C1   121.03  3.000
 TN1  C5   C6   C1   119.99  3.000
 TN1  HD2  C7   HD1  105.91  3.000
 TN1  HD2  C7   C8   110.55  3.000
 TN1  HD1  C7   C8   109.02  3.000
 TN1  HD2  C7   C6   109.17  3.000
 TN1  HD1  C7   C6   108.75  3.000
 TN1  C8   C7   C6   113.16  3.000
 TN1  HC2  C8   HC1  106.81  3.000
 TN1  HC2  C8   C9   109.72  3.000
 TN1  HC1  C8   C9   110.75  3.000
 TN1  HC2  C8   C7   110.06  3.000
 TN1  HC1  C8   C7   109.80  3.000
 TN1  C9   C8   C7   109.66  3.000
 TN1  HB2  C9   HB1  106.64  3.000
 TN1  HB2  C9   C10  109.25  3.000
 TN1  HB1  C9   C10  109.77  3.000
 TN1  HB2  C9   C8   111.16  3.000
 TN1  HB1  C9   C8   109.23  3.000
 TN1  C10  C9   C8   110.71  3.000
 TN1  HA2  C10  HA1  105.99  3.000
 TN1  HA2  C10  C9   108.94  3.000
 TN1  HA1  C10  C9   108.27  3.000
 TN1  HA2  C10  C1   109.28  3.000
 TN1  HA1  C10  C1   110.63  3.000
 TN1  C9   C10  C1   113.45  3.000
 TN1  HH   O11  C2   111.24  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
 TN1  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 TN1  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 TN1  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 TN1  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 TN1  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 TN1  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 TN1  CONST_07  O11  C2   C3   C4   180.00   0.0  0
 TN1  CONST_08  O11  C2   C1   C6   180.00   0.0  0
 TN1  CONST_09  O11  C2   C1   C10    0.00   0.0  0
 TN1  CONST_10  HG   C3   C2   C1   180.00   0.0  0
 TN1  CONST_11  HE   C5   C6   C1   180.00   0.0  0
 TN1  CONST_12  HF   C4   C3   C2   180.00   0.0  0
 TN1  Var_01    C8   C7   C6   C1   -19.16  30.0  1
 TN1  Var_02    C8   C9   C10  C1    44.53  30.0  1
 TN1  Var_03    C9   C10  C1   C2   167.82  30.0  1
 TN1  Var_04    C9   C8   C7   C6    49.63  30.0  1
 TN1  Var_05    C10  C9   C8   C7   -63.15  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
 TN1  plan-1  C1   0.020
 TN1  plan-1  C2   0.020
 TN1  plan-1  C3   0.020
 TN1  plan-1  C4   0.020
 TN1  plan-1  C5   0.020
 TN1  plan-1  C6   0.020
 TN1  plan-1  C7   0.020
 TN1  plan-1  C10  0.020
 TN1  plan-1  O11  0.020
 TN1  plan-1  HG   0.020
 TN1  plan-1  HF   0.020
 TN1  plan-1  HE   0.020

