# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 16:04:27 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2C(=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
 8P1  8P1  6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one  ligand  23  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8P1
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
 8P1  N1   N  NH2   0  -0.855   3.7453   0.3329  -0.1538
 8P1  C4   C  CR6   0  -0.094  -0.3317  -0.5195   0.1148
 8P1  C5   C  CR16  0  -0.255   0.6226  -1.5458   0.0675
 8P1  C6   C  CR16  0  -0.335   1.9671  -1.2781  -0.0052
 8P1  C7   C  CR6   0   0.357   2.4205   0.0552  -0.0374
 8P1  C8   C  CR16  0  -0.394   1.4682   1.0835   0.0058
 8P1  C10  C  CH2   0  -0.510  -0.8720   1.9469   0.1485
 8P1  C1   C  CH2   0  -0.460  -2.2227   1.5464  -0.4224
 8P1  C2   C  CH2   0  -0.563  -2.7353   0.2924   0.2699
 8P1  C3   C  C     0   0.348  -1.7575  -0.8560   0.2024
 8P1  C9   C  CR6   0   0.124   0.1131   0.8136   0.0830
 8P1  O1   O  O     0  -0.434  -2.1472  -2.0123   0.2421
 8P1  H1   H  HNH2  0   0.392   4.4044  -0.3936   0.0697
 8P1  H2   H  HNH2  0   0.392   4.0615   1.2608   0.0728
 8P1  H4   H  HCR6  0   0.261   2.6845  -2.0890  -0.0394
 8P1  H5   H  HCR6  0   0.253   1.8039   2.1146  -0.0276
 8P1  H6   H  HCH2  0   0.256  -0.4716   2.8169  -0.3749
 8P1  H7   H  HCH2  0   0.252  -0.9951   2.2494   1.1947
 8P1  H8   H  HCH2  0   0.248  -2.9403   2.3589  -0.3017
 8P1  H9   H  HCH2  0   0.235  -2.1284   1.3645  -1.4964
 8P1  H10  H  HCH2  0   0.264  -2.9050   0.5079   1.3324
 8P1  H11  H  HCH2  0   0.264  -3.6936  -0.0342  -0.1373
 8P1  H3   H  HCR6  0   0.254   0.2923  -2.5764   0.0930

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
 8P1  C2   C1   single    1.521  0.020  1.521
 8P1  C2   C3   single    1.510  0.020  1.510
 8P1  O1   C3   double    1.221  0.020  1.221
 8P1  C1   C10  single    1.520  0.020  1.520
 8P1  C3   C4   single    1.468  0.020  1.468
 8P1  C10  C9   single    1.503  0.020  1.503
 8P1  C4   C5   aromatic  1.402  0.020  1.402
 8P1  C4   C9   aromatic  1.406  0.020  1.406
 8P1  C5   C6   aromatic  1.373  0.020  1.373
 8P1  C9   C8   aromatic  1.384  0.020  1.384
 8P1  C6   C7   aromatic  1.409  0.020  1.409
 8P1  C8   C7   aromatic  1.402  0.020  1.402
 8P1  C7   N1   single    1.359  0.020  1.359
 8P1  N1   H1   single    0.890  0.020  1.040
 8P1  N1   H2   single    0.890  0.020  1.040
 8P1  C5   H3   single    0.930  0.020  1.080
 8P1  C6   H4   single    0.930  0.020  1.080
 8P1  C8   H5   single    0.930  0.020  1.080
 8P1  C10  H6   single    0.970  0.020  1.090
 8P1  C10  H7   single    0.970  0.020  1.090
 8P1  C1   H8   single    0.970  0.020  1.090
 8P1  C1   H9   single    0.970  0.020  1.090
 8P1  C2   H10  single    0.970  0.020  1.090
 8P1  C2   H11  single    0.970  0.020  1.090

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
 8P1  H2   N1   H1   114.21  3.000
 8P1  H2   N1   C7   118.40  3.000
 8P1  H1   N1   C7   118.18  3.000
 8P1  C9   C4   C3   121.75  3.000
 8P1  C9   C4   C5   118.56  3.000
 8P1  C3   C4   C5   119.69  3.000
 8P1  H3   C5   C6   119.06  3.000
 8P1  H3   C5   C4   119.23  3.000
 8P1  C6   C5   C4   121.71  3.000
 8P1  H4   C6   C7   119.65  3.000
 8P1  H4   C6   C5   120.29  3.000
 8P1  C7   C6   C5   120.07  3.000
 8P1  C8   C7   C6   118.35  3.000
 8P1  C8   C7   N1   121.00  3.000
 8P1  C6   C7   N1   120.61  3.000
 8P1  H5   C8   C9   119.34  3.000
 8P1  H5   C8   C7   119.07  3.000
 8P1  C9   C8   C7   121.59  3.000
 8P1  H7   C10  H6   106.20  3.000
 8P1  H7   C10  C9   108.87  3.000
 8P1  H6   C10  C9   109.85  3.000
 8P1  H7   C10  C1   109.36  3.000
 8P1  H6   C10  C1   110.85  3.000
 8P1  C9   C10  C1   111.55  3.000
 8P1  H9   C1   H8   106.82  3.000
 8P1  H9   C1   C2   109.81  3.000
 8P1  H8   C1   C2   110.00  3.000
 8P1  H9   C1   C10  109.64  3.000
 8P1  H8   C1   C10  110.29  3.000
 8P1  C2   C1   C10  110.22  3.000
 8P1  H11  C2   H10  106.52  3.000
 8P1  H11  C2   C3   108.93  3.000
 8P1  H10  C2   C3   107.02  3.000
 8P1  H11  C2   C1   111.90  3.000
 8P1  H10  C2   C1   109.32  3.000
 8P1  C3   C2   C1   112.85  3.000
 8P1  O1   C3   C2   120.81  3.000
 8P1  O1   C3   C4   121.96  3.000
 8P1  C2   C3   C4   117.22  3.000
 8P1  C10  C9   C8   119.81  3.000
 8P1  C8   C9   C4   119.74  3.000
 8P1  C10  C9   C4   120.44  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
 8P1  CONST_01  C7  C6   C5  C4     0.00   0.0  0
 8P1  CONST_02  C7  C8   C9  C4     0.00   0.0  0
 8P1  CONST_03  C8  C9   C4  C5     0.00   0.0  0
 8P1  CONST_04  C8  C7   C6  C5     0.00   0.0  0
 8P1  CONST_05  C9  C4   C5  C6     0.00   0.0  0
 8P1  CONST_06  C9  C8   C7  C6     0.00   0.0  0
 8P1  CONST_07  C5  C6   C7  N1   180.00   0.0  0
 8P1  CONST_08  C9  C8   C7  N1   180.00   0.0  0
 8P1  CONST_09  H4  C6   C5  C4   180.00   0.0  0
 8P1  CONST_10  H5  C8   C9  C4   180.00   0.0  0
 8P1  CONST_11  H3  C5   C6  C7   180.00   0.0  0
 8P1  Var_01    C1  C2   C3  C4    28.34  30.0  1
 8P1  Var_02    C1  C10  C9  C4   -27.90  30.0  1
 8P1  Var_03    C2  C3   C4  C5   179.15  30.0  1
 8P1  Var_04    C3  C2   C1  C10  -55.28  30.0  1
 8P1  Var_05    C9  C10  C1  C2    54.42  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
 8P1  plan-1  N1   0.020
 8P1  plan-1  C4   0.020
 8P1  plan-1  C5   0.020
 8P1  plan-1  C6   0.020
 8P1  plan-1  C7   0.020
 8P1  plan-1  C8   0.020
 8P1  plan-1  C10  0.020
 8P1  plan-1  C3   0.020
 8P1  plan-1  C9   0.020
 8P1  plan-1  H4   0.020
 8P1  plan-1  H5   0.020
 8P1  plan-1  H3   0.020
 8P1  plan-2  N1   0.020
 8P1  plan-2  C7   0.020
 8P1  plan-2  H1   0.020
 8P1  plan-2  H2   0.020
 8P1  plan-3  C4   0.020
 8P1  plan-3  C2   0.020
 8P1  plan-3  C3   0.020
 8P1  plan-3  O1   0.020

