# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:50:42 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: acenaphthylene-1,2-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C(=O)c2cccc3cccc1c23
#
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
 ANQ  ANQ  'acenaphthylene-1,2-dione '  ligand  20  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ANQ
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
 ANQ  O1   O  O     0  -0.338  -1.4521  -0.0371  -2.7602
 ANQ  C1   C  CR5   0   0.247  -0.7831  -0.0303  -1.7619
 ANQ  C81  C  CR56  0   0.000  -1.1853  -0.0227  -0.3504
 ANQ  C8   C  CR16  0  -0.299  -2.4034  -0.0229   0.2773
 ANQ  C82  C  C     0   0.050  -0.0032  -0.0156   0.4154
 ANQ  C21  C  CR56  0   0.000   1.1805  -0.0171  -0.3481
 ANQ  C2   C  CR5   0   0.247   0.7811  -0.0276  -1.7602
 ANQ  O2   O  O     0  -0.338   1.4521  -0.0350  -2.7572
 ANQ  C3   C  CR16  0  -0.299   2.3973  -0.0106   0.2821
 ANQ  C51  C  CR66  0   0.196  -0.0047  -0.0081   1.8130
 ANQ  C6   C  CR16  0  -0.321  -1.2730  -0.0083   2.4404
 ANQ  C7   C  CR16  0  -0.247  -2.4277  -0.0156   1.6892
 ANQ  C5   C  CR16  0  -0.321   1.2623  -0.0018   2.4427
 ANQ  C4   C  CR16  0  -0.247   2.4187  -0.0030   1.6940
 ANQ  H8   H  HCR6  0   0.279  -3.3298  -0.0288  -0.2821
 ANQ  H3   H  HCR6  0   0.279   3.3249  -0.0120  -0.2752
 ANQ  H6   H  HCR6  0   0.277  -1.3363  -0.0037   3.5213
 ANQ  H7   H  HCR6  0   0.278  -3.3843  -0.0164   2.1940
 ANQ  H5   H  HCR6  0   0.277   1.3237   0.0038   3.5239
 ANQ  H4   H  HCR6  0   0.278   3.3740   0.0020   2.2012

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
 ANQ  O1   C1   double    1.202  0.020  1.202
 ANQ  C1   C81  single    1.468  0.020  1.468
 ANQ  C1   C2   single    1.564  0.020  1.564
 ANQ  C81  C8   aromatic  1.370  0.020  1.370
 ANQ  C81  C82  aromatic  1.408  0.020  1.408
 ANQ  C8   C7   aromatic  1.412  0.020  1.412
 ANQ  C8   H8   single    0.930  0.020  1.080
 ANQ  C82  C21  aromatic  1.409  0.020  1.409
 ANQ  C82  C51  aromatic  1.398  0.020  1.398
 ANQ  C21  C2   single    1.468  0.020  1.468
 ANQ  C21  C3   aromatic  1.370  0.020  1.370
 ANQ  C2   O2   double    1.202  0.020  1.202
 ANQ  C3   C4   aromatic  1.412  0.020  1.412
 ANQ  C3   H3   single    0.930  0.020  1.080
 ANQ  C51  C6   aromatic  1.415  0.020  1.415
 ANQ  C51  C5   aromatic  1.415  0.020  1.415
 ANQ  C6   C7   aromatic  1.378  0.020  1.378
 ANQ  C6   H6   single    0.930  0.020  1.080
 ANQ  C7   H7   single    0.930  0.020  1.080
 ANQ  C5   C4   aromatic  1.378  0.020  1.378
 ANQ  C5   H5   single    0.930  0.020  1.080
 ANQ  C4   H4   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
 ANQ  C2   C1   C81  105.84  3.000
 ANQ  C2   C1   O1   123.89  3.000
 ANQ  C81  C1   O1   130.27  3.000
 ANQ  C82  C81  C8   119.80  3.000
 ANQ  C82  C81  C1   107.03  3.000
 ANQ  C8   C81  C1   133.17  3.000
 ANQ  H8   C8   C7   120.14  3.000
 ANQ  H8   C8   C81  121.61  3.000
 ANQ  C7   C8   C81  118.25  3.000
 ANQ  C51  C82  C21  122.88  3.000
 ANQ  C51  C82  C81  122.88  3.000
 ANQ  C21  C82  C81  114.24  3.000
 ANQ  C3   C21  C2   133.17  3.000
 ANQ  C3   C21  C82  119.80  3.000
 ANQ  C2   C21  C82  107.03  3.000
 ANQ  O2   C2   C21  130.27  3.000
 ANQ  O2   C2   C1   123.88  3.000
 ANQ  C21  C2   C1   105.86  3.000
 ANQ  H3   C3   C4   120.13  3.000
 ANQ  H3   C3   C21  121.62  3.000
 ANQ  C4   C3   C21  118.25  3.000
 ANQ  C5   C51  C6   127.25  3.000
 ANQ  C5   C51  C82  116.37  3.000
 ANQ  C6   C51  C82  116.38  3.000
 ANQ  H6   C6   C7   119.70  3.000
 ANQ  H6   C6   C51  119.67  3.000
 ANQ  C7   C6   C51  120.63  3.000
 ANQ  H7   C7   C6   119.13  3.000
 ANQ  H7   C7   C8   118.81  3.000
 ANQ  C6   C7   C8   122.06  3.000
 ANQ  H5   C5   C4   119.67  3.000
 ANQ  H5   C5   C51  119.68  3.000
 ANQ  C4   C5   C51  120.65  3.000
 ANQ  H4   C4   C5   119.12  3.000
 ANQ  H4   C4   C3   118.83  3.000
 ANQ  C5   C4   C3   122.05  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
 ANQ  CONST_01  C6   C7   C8   C81    0.00   0.0  0
 ANQ  CONST_02  C3   C21  C82  C81  180.00   0.0  0
 ANQ  CONST_03  C6   C51  C82  C81    0.00   0.0  0
 ANQ  CONST_04  C5   C51  C82  C81  180.00   0.0  0
 ANQ  CONST_05  C21  C82  C81  C8   180.00   0.0  0
 ANQ  CONST_06  C51  C82  C81  C8     0.00   0.0  0
 ANQ  CONST_07  C51  C6   C7   C8     0.00   0.0  0
 ANQ  CONST_08  C7   C8   C81  C82    0.00   0.0  0
 ANQ  CONST_09  C4   C3   C21  C82    0.00   0.0  0
 ANQ  CONST_10  C7   C6   C51  C82    0.00   0.0  0
 ANQ  CONST_11  C4   C5   C51  C82    0.00   0.0  0
 ANQ  CONST_12  C6   C51  C82  C21  180.00   0.0  0
 ANQ  CONST_13  C5   C51  C82  C21    0.00   0.0  0
 ANQ  CONST_14  C5   C4   C3   C21    0.00   0.0  0
 ANQ  CONST_15  C51  C82  C21  C3     0.00   0.0  0
 ANQ  CONST_16  C51  C5   C4   C3     0.00   0.0  0
 ANQ  CONST_17  C4   C5   C51  C6   180.00   0.0  0
 ANQ  CONST_18  C5   C51  C6   C7   180.00   0.0  0
 ANQ  CONST_19  H8   C8   C81  C1     0.00   0.0  0
 ANQ  CONST_20  H7   C7   C8   C81  180.00   0.0  0
 ANQ  CONST_21  H6   C6   C7   C8   180.00   0.0  0
 ANQ  CONST_22  H3   C3   C21  C82  180.00   0.0  0
 ANQ  CONST_23  H5   C5   C51  C82  180.00   0.0  0
 ANQ  CONST_24  H4   C4   C3   C21  180.00   0.0  0
 ANQ  Var_01    C8   C81  C1   O1     0.11  30.0  1
 ANQ  Var_02    C21  C2   C1   O1   179.93  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
 ANQ  plan-1  O1   0.020
 ANQ  plan-1  C1   0.020
 ANQ  plan-1  C81  0.020
 ANQ  plan-1  C2   0.020
 ANQ  plan-2  C1   0.020
 ANQ  plan-2  C81  0.020
 ANQ  plan-2  C8   0.020
 ANQ  plan-2  C82  0.020
 ANQ  plan-2  C21  0.020
 ANQ  plan-2  C2   0.020
 ANQ  plan-2  C3   0.020
 ANQ  plan-2  C51  0.020
 ANQ  plan-2  C6   0.020
 ANQ  plan-2  C7   0.020
 ANQ  plan-2  C5   0.020
 ANQ  plan-2  C4   0.020
 ANQ  plan-2  H8   0.020
 ANQ  plan-2  H3   0.020
 ANQ  plan-2  H6   0.020
 ANQ  plan-2  H7   0.020
 ANQ  plan-2  H5   0.020
 ANQ  plan-2  H4   0.020
 ANQ  plan-3  C1   0.020
 ANQ  plan-3  C21  0.020
 ANQ  plan-3  C2   0.020
 ANQ  plan-3  O2   0.020

