# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 13:04:05 2022
#   Inital geometry file: a 111 line input string
#   Ligand name: 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2N(CCCc2c1)Cc3ccc(cc3)C(=O)NO
#
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
 QRB  QRB  1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide  ligand  43  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QRB
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
 QRB  OAD  O  OH1   0  -0.536  -9.0945  25.9973   -4.7879
 QRB  NAC  N  NH1   0  -0.377  -7.9091  26.5751   -4.4588
 QRB  CAB  C  C     0   0.487  -6.7978  26.3096   -5.1701
 QRB  OAE  O  O     0  -0.462  -6.7487  25.4591   -6.0424
 QRB  CAA  C  CR6   0  -0.068  -5.6113  27.1264   -4.7790
 QRB  CAI  C  CR16  0  -0.267  -5.7124  28.4444   -4.3367
 QRB  CAJ  C  CR16  0  -0.278  -4.5738  29.1592   -4.0054
 QRB  CAF  C  CR16  0  -0.249  -4.3478  26.5568   -4.9042
 QRB  CAG  C  CR16  0  -0.277  -3.2119  27.2730   -4.5597
 QRB  CAH  C  CR6   0   0.088  -3.3110  28.5807   -4.0976
 QRB  CAK  C  CH2   0  -0.383  -2.1020  29.3851   -3.6708
 QRB  NAL  N  NT    0  -0.531  -0.8271  28.8525   -4.0683
 QRB  CAO  C  CH2   0  -0.280  -0.0941  28.0540   -3.1003
 QRB  CAQ  C  CH2   0  -0.470   1.3960  28.0983   -3.3714
 QRB  CAP  C  CH2   0  -0.484   1.6662  27.6103   -4.7839
 QRB  CAN  C  CR6   0   0.045   0.8133  28.3534   -5.7758
 QRB  CAT  C  CR16  0  -0.353   1.2259  28.4829   -7.0889
 QRB  CAM  C  CR6   0   0.385  -0.4094  28.9361   -5.3696
 QRB  CAR  C  CR16  0  -0.335  -1.1676  29.6163   -6.3404
 QRB  CAS  C  CR16  0  -0.276  -0.7234  29.7332   -7.6416
 QRB  CAU  C  CR6   0  -0.057   0.4782  29.1624   -8.0519
 QRB  CAV  C  C     0   0.476   0.9103  29.3347   -9.4632
 QRB  OAX  O  O     0  -0.485   0.4195  30.1989  -10.1809
 QRB  NAW  N  NH2   0  -0.822   1.8728  28.5038   -9.9099
 QRB  H1   H  HOH1  0   0.475  -9.1416  25.1651   -4.2970
 QRB  H2   H  HNH1  0   0.420  -7.9415  27.2124   -3.6766
 QRB  H3   H  HCR6  0   0.262  -6.6734  28.9396   -4.2717
 QRB  H4   H  HCR6  0   0.257  -4.6706  30.1878   -3.6774
 QRB  H5   H  HCR6  0   0.260  -4.2476  25.5409   -5.2634
 QRB  H6   H  HCR6  0   0.259  -2.2439  26.7990   -4.6608
 QRB  H7   H  HCH2  0   0.270  -2.2134  30.4154   -4.0225
 QRB  H8   H  HCH2  0   0.286  -2.1041  29.4556   -2.5809
 QRB  H9   H  HCH2  0   0.251  -0.3078  28.4500   -2.1067
 QRB  H10  H  HCH2  0   0.229  -0.4365  27.0116   -3.1071
 QRB  H11  H  HCH2  0   0.248   1.9122  27.4747   -2.6408
 QRB  H12  H  HCH2  0   0.237   1.7624  29.1201   -3.2447
 QRB  H13  H  HCH2  0   0.246   1.4509  26.5382   -4.8409
 QRB  H14  H  HCH2  0   0.253   2.7210  27.7249   -5.0410
 QRB  H15  H  HCR6  0   0.240   2.1869  28.0491   -7.3432
 QRB  H16  H  HCR6  0   0.263  -2.1190  30.0620   -6.0865
 QRB  H17  H  HCR6  0   0.250  -1.3350  30.2720   -8.3533
 QRB  H18  H  HNH2  0   0.397   2.1655  28.5657  -10.8711
 QRB  H19  H  HNH2  0   0.406   2.1633  27.6861   -9.4038

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
 QRB  OAX  CAV  double    1.226  0.020  1.226
 QRB  NAW  CAV  single    1.348  0.020  1.348
 QRB  CAV  CAU  single    1.486  0.020  1.486
 QRB  CAU  CAS  aromatic  1.392  0.020  1.392
 QRB  CAU  CAT  aromatic  1.396  0.020  1.396
 QRB  CAS  CAR  aromatic  1.380  0.020  1.380
 QRB  CAT  CAN  aromatic  1.382  0.020  1.382
 QRB  CAR  CAM  aromatic  1.407  0.020  1.407
 QRB  CAN  CAM  aromatic  1.414  0.020  1.414
 QRB  CAN  CAP  single    1.505  0.020  1.505
 QRB  OAE  CAB  double    1.219  0.020  1.219
 QRB  CAM  NAL  single    1.369  0.020  1.369
 QRB  CAF  CAA  aromatic  1.392  0.020  1.392
 QRB  CAF  CAG  aromatic  1.386  0.020  1.386
 QRB  CAB  CAA  single    1.493  0.020  1.493
 QRB  CAB  NAC  single    1.346  0.020  1.346
 QRB  CAP  CAQ  single    1.519  0.020  1.519
 QRB  CAA  CAI  aromatic  1.394  0.020  1.394
 QRB  CAG  CAH  aromatic  1.391  0.020  1.391
 QRB  CAI  CAJ  aromatic  1.385  0.020  1.385
 QRB  CAH  CAJ  aromatic  1.392  0.020  1.392
 QRB  CAH  CAK  single    1.514  0.020  1.514
 QRB  NAL  CAK  single    1.438  0.020  1.438
 QRB  NAL  CAO  single    1.453  0.020  1.453
 QRB  NAC  OAD  single    1.359  0.020  1.359
 QRB  CAQ  CAO  single    1.515  0.020  1.515
 QRB  OAD  H1   single    0.850  0.020  0.980
 QRB  NAC  H2   single    0.860  0.020  1.020
 QRB  CAI  H3   single    0.930  0.020  1.080
 QRB  CAJ  H4   single    0.930  0.020  1.080
 QRB  CAF  H5   single    0.930  0.020  1.080
 QRB  CAG  H6   single    0.930  0.020  1.080
 QRB  CAK  H7   single    0.970  0.020  1.090
 QRB  CAK  H8   single    0.970  0.020  1.090
 QRB  CAO  H9   single    0.970  0.020  1.090
 QRB  CAO  H10  single    0.970  0.020  1.090
 QRB  CAQ  H11  single    0.970  0.020  1.090
 QRB  CAQ  H12  single    0.970  0.020  1.090
 QRB  CAP  H13  single    0.970  0.020  1.090
 QRB  CAP  H14  single    0.970  0.020  1.090
 QRB  CAT  H15  single    0.930  0.020  1.080
 QRB  CAR  H16  single    0.930  0.020  1.080
 QRB  CAS  H17  single    0.930  0.020  1.080
 QRB  NAW  H18  single    0.860  0.020  1.020
 QRB  NAW  H19  single    0.860  0.020  1.020

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
 QRB  H1   OAD  NAC  106.58  3.000
 QRB  H2   NAC  CAB  124.09  3.000
 QRB  H2   NAC  OAD  115.34  3.000
 QRB  CAB  NAC  OAD  120.55  3.000
 QRB  CAA  CAB  OAE  122.49  3.000
 QRB  CAA  CAB  NAC  114.20  3.000
 QRB  OAE  CAB  NAC  123.29  3.000
 QRB  CAF  CAA  CAI  118.78  3.000
 QRB  CAI  CAA  CAB  122.88  3.000
 QRB  CAF  CAA  CAB  118.31  3.000
 QRB  H3   CAI  CAJ  118.64  3.000
 QRB  H3   CAI  CAA  121.05  3.000
 QRB  CAJ  CAI  CAA  120.29  3.000
 QRB  H4   CAJ  CAH  119.70  3.000
 QRB  H4   CAJ  CAI  119.26  3.000
 QRB  CAH  CAJ  CAI  121.04  3.000
 QRB  H5   CAF  CAG  119.44  3.000
 QRB  H5   CAF  CAA  119.88  3.000
 QRB  CAG  CAF  CAA  120.68  3.000
 QRB  H6   CAG  CAH  120.43  3.000
 QRB  H6   CAG  CAF  118.90  3.000
 QRB  CAH  CAG  CAF  120.66  3.000
 QRB  CAK  CAH  CAG  122.45  3.000
 QRB  CAK  CAH  CAJ  119.02  3.000
 QRB  CAG  CAH  CAJ  118.52  3.000
 QRB  H8   CAK  H7   105.05  3.000
 QRB  H8   CAK  NAL  107.55  3.000
 QRB  H7   CAK  NAL  110.50  3.000
 QRB  H8   CAK  CAH  108.31  3.000
 QRB  H7   CAK  CAH  109.17  3.000
 QRB  NAL  CAK  CAH  115.69  3.000
 QRB  CAM  NAL  CAO  120.84  3.000
 QRB  CAO  NAL  CAK  117.82  3.000
 QRB  CAM  NAL  CAK  120.71  3.000
 QRB  H10  CAO  H9   106.82  3.000
 QRB  H10  CAO  CAQ  109.48  3.000
 QRB  H9   CAO  CAQ  110.19  3.000
 QRB  H10  CAO  NAL  111.13  3.000
 QRB  H9   CAO  NAL  107.97  3.000
 QRB  CAQ  CAO  NAL  111.15  3.000
 QRB  H12  CAQ  H11  107.35  3.000
 QRB  H12  CAQ  CAP  110.40  3.000
 QRB  H11  CAQ  CAP  110.80  3.000
 QRB  H12  CAQ  CAO  109.65  3.000
 QRB  H11  CAQ  CAO  109.21  3.000
 QRB  CAP  CAQ  CAO  109.40  3.000
 QRB  H14  CAP  H13  106.29  3.000
 QRB  H14  CAP  CAN  109.91  3.000
 QRB  H13  CAP  CAN  109.74  3.000
 QRB  H14  CAP  CAQ  110.94  3.000
 QRB  H13  CAP  CAQ  109.15  3.000
 QRB  CAN  CAP  CAQ  110.71  3.000
 QRB  CAM  CAN  CAT  119.49  3.000
 QRB  CAM  CAN  CAP  120.29  3.000
 QRB  CAT  CAN  CAP  120.22  3.000
 QRB  H15  CAT  CAU  120.50  3.000
 QRB  H15  CAT  CAN  116.72  3.000
 QRB  CAU  CAT  CAN  122.76  3.000
 QRB  CAR  CAM  CAN  117.84  3.000
 QRB  CAN  CAM  NAL  120.78  3.000
 QRB  CAR  CAM  NAL  121.38  3.000
 QRB  H16  CAR  CAS  118.03  3.000
 QRB  H16  CAR  CAM  120.77  3.000
 QRB  CAS  CAR  CAM  121.20  3.000
 QRB  H17  CAS  CAU  119.87  3.000
 QRB  H17  CAS  CAR  118.72  3.000
 QRB  CAU  CAS  CAR  121.40  3.000
 QRB  CAV  CAU  CAS  118.91  3.000
 QRB  CAS  CAU  CAT  117.29  3.000
 QRB  CAV  CAU  CAT  123.78  3.000
 QRB  NAW  CAV  OAX  121.77  3.000
 QRB  NAW  CAV  CAU  116.80  3.000
 QRB  OAX  CAV  CAU  121.42  3.000
 QRB  H19  NAW  H18  116.56  3.000
 QRB  H19  NAW  CAV  122.78  3.000
 QRB  H18  NAW  CAV  119.09  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
 QRB  CONST_01  CAH  CAG  CAF  CAA     0.00   0.0  0
 QRB  CONST_02  CAH  CAJ  CAI  CAA     0.00   0.0  0
 QRB  CONST_03  CAG  CAF  CAA  CAI     0.00   0.0  0
 QRB  CONST_04  CAG  CAH  CAJ  CAI     0.00   0.0  0
 QRB  CONST_05  CAF  CAA  CAI  CAJ     0.00   0.0  0
 QRB  CONST_06  CAF  CAG  CAH  CAJ     0.00   0.0  0
 QRB  CONST_07  CAS  CAU  CAT  CAN     0.00   0.0  0
 QRB  CONST_08  CAS  CAR  CAM  CAN     0.00   0.0  0
 QRB  CONST_09  CAR  CAS  CAU  CAT     0.00   0.0  0
 QRB  CONST_10  CAR  CAM  CAN  CAT     0.00   0.0  0
 QRB  CONST_11  CAU  CAS  CAR  CAM     0.00   0.0  0
 QRB  CONST_12  CAU  CAT  CAN  CAM     0.00   0.0  0
 QRB  CONST_13  CAG  CAF  CAA  CAB   180.00   0.0  0
 QRB  CONST_14  CAJ  CAI  CAA  CAB   180.00   0.0  0
 QRB  CONST_15  CAK  CAH  CAJ  CAI   180.00   0.0  0
 QRB  CONST_16  CAK  CAH  CAG  CAF   180.00   0.0  0
 QRB  CONST_17  CAV  CAU  CAT  CAN   180.00   0.0  0
 QRB  CONST_18  CAV  CAU  CAS  CAR   180.00   0.0  0
 QRB  CONST_19  H6   CAG  CAF  CAA   180.00   0.0  0
 QRB  CONST_20  H4   CAJ  CAI  CAA   180.00   0.0  0
 QRB  CONST_21  H5   CAF  CAA  CAI   180.00   0.0  0
 QRB  CONST_22  H3   CAI  CAA  CAF   180.00   0.0  0
 QRB  CONST_23  H16  CAR  CAM  NAL     0.00   0.0  0
 QRB  CONST_24  H15  CAT  CAN  CAP     0.00   0.0  0
 QRB  CONST_25  H17  CAS  CAU  CAT   180.00   0.0  0
 QRB  CONST_26  CAA  CAB  NAC  OAD   180.00   0.0  0
 QRB  CONST_27  H2   NAC  CAB  CAA     0.00   0.0  0
 QRB  CONST_28  H18  NAW  CAV  CAU   180.00   0.0  0
 QRB  CONST_29  H19  NAW  CAV  CAU     0.00   0.0  0
 QRB  CONST_30  OAE  CAB  NAC  OAD     0.00   0.0  0
 QRB  Var_01    CAP  CAQ  CAO  NAL   -57.47  30.0  1
 QRB  Var_02    CAR  CAM  NAL  CAO   174.81  30.0  1
 QRB  Var_03    CAN  CAP  CAQ  CAO    52.05  30.0  1
 QRB  Var_04    CAT  CAN  CAP  CAQ   154.32  30.0  1
 QRB  Var_05    CAM  NAL  CAO  CAQ    34.88  30.0  1
 QRB  Var_06    NAL  CAK  CAH  CAJ  -166.54  30.0  2
 QRB  Var_07    CAF  CAA  CAB  NAC   148.35  30.0  2
 QRB  Var_08    OAX  CAV  CAU  CAT  -161.27  30.0  2

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
 QRB  plan-1  CAB  0.020
 QRB  plan-1  CAA  0.020
 QRB  plan-1  CAI  0.020
 QRB  plan-1  CAJ  0.020
 QRB  plan-1  CAF  0.020
 QRB  plan-1  CAG  0.020
 QRB  plan-1  CAH  0.020
 QRB  plan-1  CAK  0.020
 QRB  plan-1  H3   0.020
 QRB  plan-1  H4   0.020
 QRB  plan-1  H5   0.020
 QRB  plan-1  H6   0.020
 QRB  plan-2  NAL  0.020
 QRB  plan-2  CAP  0.020
 QRB  plan-2  CAN  0.020
 QRB  plan-2  CAT  0.020
 QRB  plan-2  CAM  0.020
 QRB  plan-2  CAR  0.020
 QRB  plan-2  CAS  0.020
 QRB  plan-2  CAU  0.020
 QRB  plan-2  CAV  0.020
 QRB  plan-2  H15  0.020
 QRB  plan-2  H16  0.020
 QRB  plan-2  H17  0.020
 QRB  plan-3  OAD  0.020
 QRB  plan-3  NAC  0.020
 QRB  plan-3  CAB  0.020
 QRB  plan-3  OAE  0.020
 QRB  plan-3  CAA  0.020
 QRB  plan-3  H2   0.020
 QRB  plan-4  CAU  0.020
 QRB  plan-4  CAV  0.020
 QRB  plan-4  OAX  0.020
 QRB  plan-4  NAW  0.020
 QRB  plan-4  H18  0.020
 QRB  plan-4  H19  0.020

