# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:27:07 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCc2nc3CCCC(=O)c3cc12
#
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
 JJY  JJY  3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione  ligand  29  16  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JJY
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
 JJY  C10   C  CH2   0  -0.470  -3.6199   1.0524  -0.4545
 JJY  C15   C  CR16  0  -0.154  -0.0192  -1.0858  -0.0141
 JJY  O01   O  O     0  -0.398   2.4920  -2.3394  -0.1268
 JJY  C02   C  C     0   0.372   2.4664  -1.1265  -0.1466
 JJY  C03   C  CH2   0  -0.570   3.7132  -0.2952  -0.2755
 JJY  C04   C  CH2   0  -0.469   3.5819   1.0524   0.4213
 JJY  C05   C  CH2   0  -0.519   2.3879   1.8201  -0.1243
 JJY  C06   C  CR6   0   0.255   1.1297   1.0104  -0.0656
 JJY  N07   N  N     0  -0.457  -0.0180   1.6763  -0.0215
 JJY  C08   C  CR6   0   0.255  -1.1662   1.0117   0.0265
 JJY  C09   C  CH2   0  -0.518  -2.4234   1.8231   0.0814
 JJY  C11   C  CH2   0  -0.570  -3.7496  -0.2905   0.2517
 JJY  C12   C  C     0   0.372  -2.5049  -1.1238   0.1198
 JJY  O13   O  O     0  -0.398  -2.5314  -2.3367   0.1013
 JJY  C14   C  CR6   0  -0.104  -1.2167  -0.3899   0.0412
 JJY  C16   C  CR6   0  -0.104   1.1790  -0.3913  -0.0726
 JJY  H102  H  HCH2  0   0.261  -4.5309   1.6336  -0.3132
 JJY  H101  H  HCH2  0   0.246  -3.5081   0.8965  -1.5308
 JJY  H151  H  HCR6  0   0.279  -0.0201  -2.1685  -0.0113
 JJY  H032  H  HCH2  0   0.277   4.5644  -0.8669   0.0957
 JJY  H031  H  HCH2  0   0.276   3.8822  -0.1370  -1.3481
 JJY  H042  H  HCH2  0   0.246   3.4663   0.9039   1.4981
 JJY  H041  H  HCH2  0   0.261   4.4937   1.6324   0.2791
 JJY  H052  H  HCH2  0   0.271   2.2334   2.7573   0.4115
 JJY  H051  H  HCH2  0   0.270   2.5718   2.0891  -1.1712
 JJY  H091  H  HCH2  0   0.271  -2.2691   2.7555  -0.4629
 JJY  H092  H  HCH2  0   0.270  -2.6041   2.1017   1.1263
 JJY  H111  H  HCH2  0   0.276  -3.9117  -0.1251   1.3242
 JJY  H112  H  HCH2  0   0.276  -4.6037  -0.8627  -0.1118

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
 JJY  C10  C11   single    1.523  0.020  1.523
 JJY  C10  C09   single    1.521  0.020  1.521
 JJY  C11  C12   single    1.504  0.020  1.504
 JJY  O13  C12   double    1.213  0.020  1.213
 JJY  C12  C14   single    1.485  0.020  1.485
 JJY  C09  C08   single    1.497  0.020  1.497
 JJY  C14  C08   aromatic  1.403  0.020  1.403
 JJY  C14  C15   aromatic  1.386  0.020  1.386
 JJY  C08  N07   aromatic  1.328  0.020  1.328
 JJY  N07  C06   aromatic  1.328  0.020  1.328
 JJY  C15  C16   aromatic  1.386  0.020  1.386
 JJY  C06  C16   aromatic  1.403  0.020  1.403
 JJY  C06  C05   single    1.497  0.020  1.497
 JJY  C16  C02   single    1.484  0.020  1.484
 JJY  C05  C04   single    1.521  0.020  1.521
 JJY  C02  O01   double    1.213  0.020  1.213
 JJY  C02  C03   single    1.504  0.020  1.504
 JJY  C03  C04   single    1.523  0.020  1.523
 JJY  C10  H102  single    0.970  0.020  1.090
 JJY  C10  H101  single    0.970  0.020  1.090
 JJY  C15  H151  single    0.930  0.020  1.080
 JJY  C03  H032  single    0.970  0.020  1.090
 JJY  C03  H031  single    0.970  0.020  1.090
 JJY  C04  H042  single    0.970  0.020  1.090
 JJY  C04  H041  single    0.970  0.020  1.090
 JJY  C05  H052  single    0.970  0.020  1.090
 JJY  C05  H051  single    0.970  0.020  1.090
 JJY  C09  H091  single    0.970  0.020  1.090
 JJY  C09  H092  single    0.970  0.020  1.090
 JJY  C11  H111  single    0.970  0.020  1.090
 JJY  C11  H112  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
 JJY  H101  C10  H102  106.81  3.000
 JJY  H101  C10  C11   109.85  3.000
 JJY  H102  C10  C11   109.81  3.000
 JJY  H101  C10  C09   109.80  3.000
 JJY  H102  C10  C09   109.98  3.000
 JJY  C11   C10  C09   110.52  3.000
 JJY  H151  C15  C16   120.12  3.000
 JJY  H151  C15  C14   120.08  3.000
 JJY  C16   C15  C14   119.80  3.000
 JJY  C16   C02  C03   116.71  3.000
 JJY  C03   C02  O01   122.44  3.000
 JJY  C16   C02  O01   120.84  3.000
 JJY  H031  C03  H032  106.75  3.000
 JJY  H031  C03  C04   109.45  3.000
 JJY  H032  C03  C04   112.05  3.000
 JJY  H031  C03  C02   106.92  3.000
 JJY  H032  C03  C02   109.16  3.000
 JJY  C04   C03  C02   112.24  3.000
 JJY  H041  C04  H042  106.82  3.000
 JJY  H041  C04  C05   109.96  3.000
 JJY  H042  C04  C05   109.81  3.000
 JJY  H041  C04  C03   109.82  3.000
 JJY  H042  C04  C03   109.86  3.000
 JJY  C05   C04  C03   110.50  3.000
 JJY  H051  C05  H052  106.38  3.000
 JJY  H051  C05  C06   108.12  3.000
 JJY  H052  C05  C06   109.05  3.000
 JJY  H051  C05  C04   109.55  3.000
 JJY  H052  C05  C04   111.64  3.000
 JJY  C06   C05  C04   111.88  3.000
 JJY  C16   C06  N07   122.13  3.000
 JJY  C16   C06  C05   120.71  3.000
 JJY  N07   C06  C05   117.16  3.000
 JJY  C08   N07  C06   119.86  3.000
 JJY  C14   C08  C09   120.73  3.000
 JJY  C14   C08  N07   122.12  3.000
 JJY  C09   C08  N07   117.15  3.000
 JJY  H092  C09  H091  106.36  3.000
 JJY  H092  C09  C08   108.11  3.000
 JJY  H091  C09  C08   109.04  3.000
 JJY  H092  C09  C10   109.57  3.000
 JJY  H091  C09  C10   111.64  3.000
 JJY  C08   C09  C10   111.90  3.000
 JJY  H112  C11  H111  106.81  3.000
 JJY  H112  C11  C12   109.17  3.000
 JJY  H111  C11  C12   106.95  3.000
 JJY  H112  C11  C10   112.02  3.000
 JJY  H111  C11  C10   109.45  3.000
 JJY  C12   C11  C10   112.18  3.000
 JJY  C14   C12  O13   120.82  3.000
 JJY  C14   C12  C11   116.68  3.000
 JJY  O13   C12  C11   122.49  3.000
 JJY  C12   C14  C08   121.72  3.000
 JJY  C08   C14  C15   118.05  3.000
 JJY  C12   C14  C15   120.23  3.000
 JJY  C06   C16  C02   121.72  3.000
 JJY  C02   C16  C15   120.24  3.000
 JJY  C06   C16  C15   118.04  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
 JJY  CONST_01  N07   C08  C14  C15    0.00   0.0  0
 JJY  CONST_02  N07   C06  C16  C15    0.00   0.0  0
 JJY  CONST_03  C14   C08  N07  C06    0.00   0.0  0
 JJY  CONST_04  C14   C15  C16  C06    0.00   0.0  0
 JJY  CONST_05  C16   C15  C14  C08    0.00   0.0  0
 JJY  CONST_06  C16   C06  N07  C08    0.00   0.0  0
 JJY  CONST_07  H151  C15  C16  C02    0.00   0.0  0
 JJY  Var_01    C14   C12  C11  C10   31.72  30.0  1
 JJY  Var_02    C14   C08  C09  C10  -25.20  30.0  1
 JJY  Var_03    C11   C12  C14  C15  176.78  30.0  1
 JJY  Var_04    C03   C02  C16  C15  177.06  30.0  1
 JJY  Var_05    C05   C04  C03  C02  -56.88  30.0  1
 JJY  Var_06    C06   C05  C04  C03   53.36  30.0  1
 JJY  Var_07    N07   C06  C05  C04  155.27  30.0  1
 JJY  Var_08    C16   C02  C03  C04   31.37  30.0  1
 JJY  Var_09    C11   C10  C09  C08   53.23  30.0  1
 JJY  Var_10    C12   C11  C10  C09  -57.04  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
 JJY  plan-1  O01   0.020
 JJY  plan-1  C02   0.020
 JJY  plan-1  C03   0.020
 JJY  plan-1  C16   0.020
 JJY  plan-2  C15   0.020
 JJY  plan-2  C02   0.020
 JJY  plan-2  C05   0.020
 JJY  plan-2  C06   0.020
 JJY  plan-2  N07   0.020
 JJY  plan-2  C08   0.020
 JJY  plan-2  C09   0.020
 JJY  plan-2  C12   0.020
 JJY  plan-2  C14   0.020
 JJY  plan-2  C16   0.020
 JJY  plan-2  H151  0.020
 JJY  plan-3  C11   0.020
 JJY  plan-3  C12   0.020
 JJY  plan-3  O13   0.020
 JJY  plan-3  C14   0.020

