# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 02:06:15 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: 1-naphthalen-2-ylethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc2ccccc2c1
#
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
 FL3  FL3  1-naphthalen-2-ylethanone  ligand  23  13  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FL3
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
 FL3  O1   O  O     0  -0.396  12.4576  29.0199   9.9327
 FL3  C2   C  C     0   0.368  11.3017  29.1489   9.5848
 FL3  C1   C  CH3   0  -0.802  10.8613  28.7913   8.1924
 FL3  C3   C  CR6   0  -0.032  10.2774  29.6711  10.5343
 FL3  C4   C  CR16  0  -0.288   8.9236  29.8406  10.1527
 FL3  C6   C  CR16  0  -0.294   8.0018  30.3180  11.0405
 FL3  C8   C  CR66  0   0.112   8.3745  30.6541  12.3627
 FL3  C11  C  CR16  0  -0.307   7.4432  31.1468  13.3056
 FL3  C12  C  CR16  0  -0.250   7.8418  31.4586  14.5770
 FL3  C10  C  CR16  0  -0.256   9.1892  31.2955  14.9663
 FL3  C9   C  CR16  0  -0.305  10.1117  30.8219  14.0753
 FL3  C7   C  CR66  0   0.139   9.7291  30.4886  12.7531
 FL3  C5   C  CR16  0  -0.332  10.6586  29.9950  11.8157
 FL3  H1   H  HCH3  0   0.272  11.6976  28.3954   7.6209
 FL3  H2   H  HCH3  0   0.268  10.0637  28.0473   8.2117
 FL3  H3   H  HCH3  0   0.270  10.4675  29.6676   7.6738
 FL3  H4   H  HCR6  0   0.263   8.6030  29.5908   9.1505
 FL3  H5   H  HCR6  0   0.262   6.9695  30.4409  10.7363
 FL3  H6   H  HCR6  0   0.260   6.4095  31.2726  13.0078
 FL3  H7   H  HCR6  0   0.264   7.1220  31.8333  15.2932
 FL3  H8   H  HCR6  0   0.263   9.4870  31.5490  15.9750
 FL3  H9   H  HCR6  0   0.260  11.1466  30.6968  14.3705
 FL3  H10  H  HCR6  0   0.263  11.6902  29.8719  12.1229

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
 FL3  C1   C2   single    1.504  0.020  1.504
 FL3  C2   O1   double    1.214  0.020  1.214
 FL3  C2   C3   single    1.491  0.020  1.491
 FL3  C4   C3   aromatic  1.417  0.020  1.417
 FL3  C4   C6   aromatic  1.366  0.020  1.366
 FL3  C3   C5   aromatic  1.376  0.020  1.376
 FL3  C6   C8   aromatic  1.414  0.020  1.414
 FL3  C5   C7   aromatic  1.409  0.020  1.409
 FL3  C8   C7   aromatic  1.419  0.020  1.419
 FL3  C8   C11  aromatic  1.414  0.020  1.414
 FL3  C7   C9   aromatic  1.416  0.020  1.416
 FL3  C11  C12  aromatic  1.368  0.020  1.368
 FL3  C9   C10  aromatic  1.367  0.020  1.367
 FL3  C12  C10  aromatic  1.412  0.020  1.412
 FL3  C1   H1   single    0.970  0.020  1.090
 FL3  C1   H2   single    0.970  0.020  1.090
 FL3  C1   H3   single    0.970  0.020  1.090
 FL3  C4   H4   single    0.930  0.020  1.080
 FL3  C6   H5   single    0.930  0.020  1.080
 FL3  C11  H6   single    0.930  0.020  1.080
 FL3  C12  H7   single    0.930  0.020  1.080
 FL3  C10  H8   single    0.930  0.020  1.080
 FL3  C9   H9   single    0.930  0.020  1.080
 FL3  C5   H10  single    0.930  0.020  1.080

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
 FL3  C3   C2   C1   118.15  3.000
 FL3  C3   C2   O1   120.58  3.000
 FL3  C1   C2   O1   121.27  3.000
 FL3  H3   C1   H2   106.98  3.000
 FL3  H3   C1   H1   108.66  3.000
 FL3  H2   C1   H1   108.86  3.000
 FL3  H3   C1   C2   110.77  3.000
 FL3  H2   C1   C2   111.10  3.000
 FL3  H1   C1   C2   110.37  3.000
 FL3  C5   C3   C4   119.18  3.000
 FL3  C5   C3   C2   119.03  3.000
 FL3  C4   C3   C2   121.79  3.000
 FL3  H4   C4   C6   118.88  3.000
 FL3  H4   C4   C3   120.34  3.000
 FL3  C6   C4   C3   120.77  3.000
 FL3  H5   C6   C8   119.13  3.000
 FL3  H5   C6   C4   120.01  3.000
 FL3  C8   C6   C4   120.85  3.000
 FL3  C7   C8   C11  119.06  3.000
 FL3  C11  C8   C6   122.19  3.000
 FL3  C7   C8   C6   118.75  3.000
 FL3  H6   C11  C12  120.46  3.000
 FL3  H6   C11  C8   119.06  3.000
 FL3  C12  C11  C8   120.48  3.000
 FL3  H7   C12  C10  119.49  3.000
 FL3  H7   C12  C11  120.00  3.000
 FL3  C10  C12  C11  120.51  3.000
 FL3  H8   C10  C9   120.20  3.000
 FL3  H8   C10  C12  119.51  3.000
 FL3  C9   C10  C12  120.28  3.000
 FL3  H9   C9   C7   119.03  3.000
 FL3  H9   C9   C10  120.47  3.000
 FL3  C7   C9   C10  120.50  3.000
 FL3  C5   C7   C9   121.68  3.000
 FL3  C9   C7   C8   119.16  3.000
 FL3  C5   C7   C8   119.16  3.000
 FL3  H10  C5   C7   118.63  3.000
 FL3  H10  C5   C3   120.09  3.000
 FL3  C7   C5   C3   121.28  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
 FL3  CONST_01  C8   C6   C4   C3      0.00   0.0  0
 FL3  CONST_02  C8   C7   C5   C3      0.00   0.0  0
 FL3  CONST_03  C9   C7   C5   C3    180.00   0.0  0
 FL3  CONST_04  C7   C5   C3   C4      0.00   0.0  0
 FL3  CONST_05  C7   C8   C6   C4      0.00   0.0  0
 FL3  CONST_06  C11  C8   C6   C4    180.00   0.0  0
 FL3  CONST_07  C5   C3   C4   C6      0.00   0.0  0
 FL3  CONST_08  C5   C7   C8   C6      0.00   0.0  0
 FL3  CONST_09  C9   C7   C8   C6    180.00   0.0  0
 FL3  CONST_10  C12  C11  C8   C6    180.00   0.0  0
 FL3  CONST_11  C10  C9   C7   C8      0.00   0.0  0
 FL3  CONST_12  C10  C12  C11  C8      0.00   0.0  0
 FL3  CONST_13  C5   C7   C8   C11   180.00   0.0  0
 FL3  CONST_14  C9   C7   C8   C11     0.00   0.0  0
 FL3  CONST_15  C9   C10  C12  C11     0.00   0.0  0
 FL3  CONST_16  C7   C8   C11  C12     0.00   0.0  0
 FL3  CONST_17  C7   C9   C10  C12     0.00   0.0  0
 FL3  CONST_18  C5   C7   C9   C10   180.00   0.0  0
 FL3  CONST_19  C6   C4   C3   C2    180.00   0.0  0
 FL3  CONST_20  C7   C5   C3   C2    180.00   0.0  0
 FL3  CONST_21  H5   C6   C4   C3    180.00   0.0  0
 FL3  CONST_22  H10  C5   C3   C4    180.00   0.0  0
 FL3  CONST_23  H6   C11  C8   C6      0.00   0.0  0
 FL3  CONST_24  H4   C4   C6   C8    180.00   0.0  0
 FL3  CONST_25  H9   C9   C7   C8    180.00   0.0  0
 FL3  CONST_26  H7   C12  C11  C8    180.00   0.0  0
 FL3  CONST_27  H8   C10  C12  C11   180.00   0.0  0
 FL3  Var_01    C4   C3   C2   O1    179.56  30.0  2
 FL3  Var_02    H1   C1   C2   C3   -178.14  30.0  3

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
 FL3  plan-1  C2   0.020
 FL3  plan-1  C3   0.020
 FL3  plan-1  C4   0.020
 FL3  plan-1  C6   0.020
 FL3  plan-1  C8   0.020
 FL3  plan-1  C11  0.020
 FL3  plan-1  C12  0.020
 FL3  plan-1  C10  0.020
 FL3  plan-1  C9   0.020
 FL3  plan-1  C7   0.020
 FL3  plan-1  C5   0.020
 FL3  plan-1  H4   0.020
 FL3  plan-1  H5   0.020
 FL3  plan-1  H6   0.020
 FL3  plan-1  H7   0.020
 FL3  plan-1  H8   0.020
 FL3  plan-1  H9   0.020
 FL3  plan-1  H10  0.020
 FL3  plan-2  O1   0.020
 FL3  plan-2  C2   0.020
 FL3  plan-2  C1   0.020
 FL3  plan-2  C3   0.020

