# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 22:11:42 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
#
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
 CQD  CQD  6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione  ligand  38  22  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CQD
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
 CQD  O    O   O     0  -0.328   0.4993  -1.9523  -0.0425
 CQD  C    C   CR6   0   0.326   1.3196  -1.0715  -0.0296
 CQD  CAS  C   CR66  0   0.104   2.7734  -1.3797  -0.1488
 CQD  NAM  N   N     0  -0.394   3.0764  -2.6543  -0.3496
 CQD  CAE  C   CR16  0  -0.063   4.3554  -2.9778  -0.4458
 CQD  CAD  C   CR16  0  -0.302   5.3860  -2.0488  -0.3409
 CQD  CAF  C   CR16  0  -0.149   5.0630  -0.7223  -0.1295
 CQD  CD2  C   CR66  0  -0.080   3.7210  -0.3734  -0.0323
 CQD  CG   C   CR6   0   0.442   3.3197   1.0393   0.1884
 CQD  OD1  O   O     0  -0.401   4.1646   1.9115   0.2937
 CQD  CB   C   CR6   0  -0.380   1.9076   1.3096   0.2545
 CQD  CL   CL  CL    0  -0.090   1.4810   2.9694   0.4813
 CQD  CA   C   CR6   0   0.444   0.9135   0.3683   0.1275
 CQD  N    N   NH1   0  -0.670  -0.3778   0.6860   0.1716
 CQD  CAG  C   CH2   0  -0.246  -1.5683  -0.1312  -0.0090
 CQD  CAJ  C   CH2   0  -0.318  -2.7752   0.7986  -0.0788
 CQD  NAV  N   NT    0  -0.431  -3.9996   0.0423  -0.2124
 CQD  CAK  C   CH2   0  -0.306  -5.0602   0.8007  -0.8512
 CQD  CAH  C   CH2   0  -0.187  -6.2799  -0.0802  -1.0431
 CQD  OAO  O   O2    0  -0.485  -6.7323  -0.6171   0.1804
 CQD  CAI  C   CH2   0  -0.184  -5.7085  -1.3470   0.8188
 CQD  CAL  C   CH2   0  -0.313  -4.4743  -0.4967   1.0501
 CQD  H1   H   HCR6  0   0.283   4.5796  -4.0245  -0.6128
 CQD  H2   H   HCR6  0   0.290   6.4153  -2.3673  -0.4255
 CQD  H3   H   HCR6  0   0.290   5.8339   0.0306  -0.0414
 CQD  H6   H   HNH1  0   0.405  -0.5645   1.6658   0.3346
 CQD  H8   H   HCH2  0   0.254  -1.5143  -0.7018  -0.9353
 CQD  H9   H   HCH2  0   0.249  -1.6741  -0.8385   0.8142
 CQD  H10  H   HCH2  0   0.215  -2.7910   1.4631   0.8017
 CQD  H11  H   HCH2  0   0.256  -2.6650   1.4425  -0.9551
 CQD  H13  H   HCH2  0   0.201  -5.3408   1.6938  -0.2674
 CQD  H14  H   HCH2  0   0.245  -4.7198   1.1481  -1.8294
 CQD  H15  H   HCH2  0   0.237  -7.0990   0.5026  -1.4673
 CQD  H16  H   HCH2  0   0.201  -6.0382  -0.8860  -1.7505
 CQD  H17  H   HCH2  0   0.237  -6.1037  -1.6989   1.7727
 CQD  H18  H   HCH2  0   0.201  -5.4318  -2.2276   0.2218
 CQD  H19  H   HCH2  0   0.244  -3.7081  -1.1258   1.5082
 CQD  H20  H   HCH2  0   0.203  -4.7022   0.3073   1.7708

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
 CQD  CAI  CAL  single    1.516  0.020  1.516
 CQD  CAI  OAO  single    1.410  0.020  1.410
 CQD  CAE  NAM  aromatic  1.323  0.020  1.323
 CQD  CAE  CAD  aromatic  1.392  0.020  1.392
 CQD  NAM  CAS  aromatic  1.325  0.020  1.325
 CQD  CAD  CAF  aromatic  1.382  0.020  1.382
 CQD  CAL  NAV  single    1.453  0.020  1.453
 CQD  OAO  CAH  single    1.411  0.020  1.411
 CQD  CAS  CD2  aromatic  1.387  0.020  1.387
 CQD  CAS  C    single    1.491  0.020  1.491
 CQD  CAF  CD2  aromatic  1.390  0.020  1.390
 CQD  CAG  N    single    1.455  0.020  1.455
 CQD  CAG  CAJ  single    1.525  0.020  1.525
 CQD  CD2  CG   single    1.485  0.020  1.485
 CQD  C    CA   single    1.504  0.020  1.504
 CQD  C    O    double    1.204  0.020  1.204
 CQD  NAV  CAJ  single    1.445  0.020  1.445
 CQD  NAV  CAK  single    1.452  0.020  1.452
 CQD  CA   N    single    1.331  0.020  1.331
 CQD  CA   CB   double    1.375  0.020  1.375
 CQD  CAH  CAK  single    1.517  0.020  1.517
 CQD  CG   OD1  double    1.219  0.020  1.219
 CQD  CG   CB   single    1.439  0.020  1.439
 CQD  CB   CL   single    1.729  0.020  1.729
 CQD  CAE  H1   single    0.930  0.020  1.080
 CQD  CAD  H2   single    0.930  0.020  1.080
 CQD  CAF  H3   single    0.930  0.020  1.080
 CQD  N    H6   single    0.860  0.020  1.020
 CQD  CAG  H8   single    0.970  0.020  1.090
 CQD  CAG  H9   single    0.970  0.020  1.090
 CQD  CAJ  H10  single    0.970  0.020  1.090
 CQD  CAJ  H11  single    0.970  0.020  1.090
 CQD  CAK  H13  single    0.970  0.020  1.090
 CQD  CAK  H14  single    0.970  0.020  1.090
 CQD  CAH  H15  single    0.970  0.020  1.090
 CQD  CAH  H16  single    0.970  0.020  1.090
 CQD  CAI  H17  single    0.970  0.020  1.090
 CQD  CAI  H18  single    0.970  0.020  1.090
 CQD  CAL  H19  single    0.970  0.020  1.090
 CQD  CAL  H20  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
 CQD  CA   C    CAS  118.00  3.000
 CQD  CA   C    O    121.17  3.000
 CQD  CAS  C    O    120.82  3.000
 CQD  CD2  CAS  NAM  123.66  3.000
 CQD  CD2  CAS  C    120.63  3.000
 CQD  NAM  CAS  C    115.71  3.000
 CQD  CAE  NAM  CAS  117.85  3.000
 CQD  H1   CAE  CAD  120.22  3.000
 CQD  H1   CAE  NAM  116.59  3.000
 CQD  CAD  CAE  NAM  123.19  3.000
 CQD  H2   CAD  CAF  121.17  3.000
 CQD  H2   CAD  CAE  120.18  3.000
 CQD  CAF  CAD  CAE  118.64  3.000
 CQD  H3   CAF  CD2  120.53  3.000
 CQD  H3   CAF  CAD  120.95  3.000
 CQD  CD2  CAF  CAD  118.52  3.000
 CQD  CG   CD2  CAF  120.67  3.000
 CQD  CG   CD2  CAS  121.20  3.000
 CQD  CAF  CD2  CAS  118.13  3.000
 CQD  CB   CG   OD1  122.80  3.000
 CQD  CB   CG   CD2  116.78  3.000
 CQD  OD1  CG   CD2  120.41  3.000
 CQD  CA   CB   CL   119.41  3.000
 CQD  CL   CB   CG   115.37  3.000
 CQD  CA   CB   CG   125.21  3.000
 CQD  N    CA   CB   122.35  3.000
 CQD  CB   CA   C    118.02  3.000
 CQD  N    CA   C    119.61  3.000
 CQD  H6   N    CAG  114.41  3.000
 CQD  H6   N    CA   114.59  3.000
 CQD  CAG  N    CA   130.98  3.000
 CQD  H9   CAG  H8   107.88  3.000
 CQD  H9   CAG  CAJ  110.68  3.000
 CQD  H8   CAG  CAJ  108.64  3.000
 CQD  H9   CAG  N    110.48  3.000
 CQD  H8   CAG  N    111.05  3.000
 CQD  CAJ  CAG  N    108.10  3.000
 CQD  H11  CAJ  H10  106.66  3.000
 CQD  H11  CAJ  NAV  108.63  3.000
 CQD  H10  CAJ  NAV  112.14  3.000
 CQD  H11  CAJ  CAG  108.42  3.000
 CQD  H10  CAJ  CAG  110.00  3.000
 CQD  NAV  CAJ  CAG  110.83  3.000
 CQD  CAL  NAV  CAK  109.72  3.000
 CQD  CAK  NAV  CAJ  112.72  3.000
 CQD  CAL  NAV  CAJ  113.00  3.000
 CQD  H14  CAK  H13  107.19  3.000
 CQD  H14  CAK  CAH  108.78  3.000
 CQD  H13  CAK  CAH  109.43  3.000
 CQD  H14  CAK  NAV  109.42  3.000
 CQD  H13  CAK  NAV  112.07  3.000
 CQD  CAH  CAK  NAV  109.86  3.000
 CQD  H16  CAH  H15  107.85  3.000
 CQD  H16  CAH  OAO  110.47  3.000
 CQD  H15  CAH  OAO  107.44  3.000
 CQD  H16  CAH  CAK  109.29  3.000
 CQD  H15  CAH  CAK  110.04  3.000
 CQD  OAO  CAH  CAK  111.67  3.000
 CQD  CAI  OAO  CAH  110.91  3.000
 CQD  H18  CAI  H17  107.92  3.000
 CQD  H18  CAI  CAL  109.10  3.000
 CQD  H17  CAI  CAL  110.02  3.000
 CQD  H18  CAI  OAO  110.58  3.000
 CQD  H17  CAI  OAO  107.45  3.000
 CQD  CAL  CAI  OAO  111.70  3.000
 CQD  H20  CAL  H19  106.90  3.000
 CQD  H20  CAL  CAI  109.88  3.000
 CQD  H19  CAL  CAI  108.18  3.000
 CQD  H20  CAL  NAV  111.39  3.000
 CQD  H19  CAL  NAV  110.43  3.000
 CQD  CAI  CAL  NAV  109.97  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
 CQD  CONST_01  CAD  CAE  NAM  CAS     0.00   0.0  0
 CQD  CONST_02  CAD  CAF  CD2  CAS     0.00   0.0  0
 CQD  CONST_03  CAF  CAD  CAE  NAM     0.00   0.0  0
 CQD  CONST_04  CAF  CD2  CAS  NAM     0.00   0.0  0
 CQD  CONST_05  CD2  CAS  NAM  CAE     0.00   0.0  0
 CQD  CONST_06  CD2  CAF  CAD  CAE     0.00   0.0  0
 CQD  CONST_07  H1   CAE  NAM  CAS   180.00   0.0  0
 CQD  CONST_08  H3   CAF  CD2  CAS   180.00   0.0  0
 CQD  CONST_09  H2   CAD  CAE  NAM   180.00   0.0  0
 CQD  Var_01    OAO  CAI  CAL  NAV   -57.08  30.0  1
 CQD  Var_02    OAO  CAH  CAK  NAV    57.35  30.0  1
 CQD  Var_03    CAI  CAL  NAV  CAK    56.84  30.0  1
 CQD  Var_04    CAL  CAI  OAO  CAH    56.89  30.0  1
 CQD  Var_05    CAL  NAV  CAK  CAH   -56.94  30.0  1
 CQD  Var_06    CAG  N    CA   C      -5.33  30.0  2
 CQD  Var_07    CAJ  CAG  N    CA   -170.77  30.0  1
 CQD  Var_08    NAV  CAJ  CAG  N    -178.03  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
 CQD  plan-1  O    0.020
 CQD  plan-1  C    0.020
 CQD  plan-1  CAS  0.020
 CQD  plan-1  NAM  0.020
 CQD  plan-1  CAE  0.020
 CQD  plan-1  CAD  0.020
 CQD  plan-1  CAF  0.020
 CQD  plan-1  CD2  0.020
 CQD  plan-1  CG   0.020
 CQD  plan-1  OD1  0.020
 CQD  plan-1  CB   0.020
 CQD  plan-1  CL   0.020
 CQD  plan-1  CA   0.020
 CQD  plan-1  N    0.020
 CQD  plan-1  H1   0.020
 CQD  plan-1  H2   0.020
 CQD  plan-1  H3   0.020

