# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 00:45:38 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
#
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
 QGM  QGM  '(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid'  ligand  39  25  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QGM
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
 QGM  N    N   NH1    0  -0.708  -10.2409   -9.4511  39.8312
 QGM  CA   C   CH1    0  -0.200  -10.4916   -8.1939  40.4881
 QGM  C    C   C      0   0.423  -10.1052   -7.0169  39.5579
 QGM  OXT  O   OC     0  -0.592  -10.4622   -5.8913  39.9441
 QGM  CB   C   CH2    0  -0.443  -11.9395   -8.1543  40.9434
 QGM  CG   C   CH1    0  -0.150  -12.2614   -9.3502  41.8383
 QGM  CD1  C   CR6    0   0.111  -11.8292  -10.6363  41.1826
 QGM  ND2  N   NH1    0  -0.671  -11.6466   -9.2489  43.1491
 QGM  O    O   O     -1  -0.591   -9.4544   -7.3027  38.5347
 QGM  CAF  C   CR16   0  -0.275  -12.5857   -7.4536  49.2300
 QGM  CAG  C   CR16   0  -0.244  -11.7051   -8.5080  49.0289
 QGM  CAH  C   CR16   0  -0.248  -13.1333   -6.8174  48.1249
 QGM  CAI  C   CR16   0  -0.341  -11.3909   -8.9250  47.7461
 QGM  CAJ  C   CR16   0  -0.305  -12.8183   -7.2177  46.8337
 QGM  CAK  C   CR16   0  -0.232  -12.0373  -13.0567  40.9021
 QGM  CAL  C   CR16   0  -0.315  -10.4995  -11.8015  39.5089
 QGM  CAR  C   C      0   0.736  -12.2788   -8.6859  44.2064
 QGM  CAS  C   CR6    0  -0.046  -11.0972  -12.9824  39.8830
 QGM  CAT  C   CR6    0   0.368  -11.9464   -8.2898  46.6319
 QGM  CAU  C   CR6    0  -0.120  -12.3749  -11.8655  41.5237
 QGM  CAV  C   CR6    0   0.388  -10.8454  -10.6069  40.1689
 QGM  NAN  N   NH1    0  -0.787  -11.5498   -8.7394  45.3717
 QGM  OAB  O   O      0  -0.516  -13.3901   -8.1836  44.1290
 QGM  CLD  CL  CL     0  -0.129  -10.6571  -14.4426  39.0570
 QGM  CLE  CL  CL     0  -0.123  -13.5559  -11.9392  42.7938
 QGM  H1   H   HNH1   0   0.378   -9.6260   -9.4139  39.0328
 QGM  H2   H   HCH1   0   0.230   -9.8544   -8.1069  41.3834
 QGM  H4   H   HCH2   0   0.246  -12.1415   -7.2318  41.4844
 QGM  H5   H   HCH2   0   0.235  -12.6012   -8.1778  40.0721
 QGM  H6   H   HCH1   0   0.270  -13.3417   -9.3759  41.9882
 QGM  H7   H   HNH1   0   0.398  -10.7137   -9.6143  43.2560
 QGM  H10  H   HCR6   0   0.253  -13.8124   -5.9853  48.2621
 QGM  H11  H   HCR6   0   0.263  -10.7085   -9.7551  47.6031
 QGM  H12  H   HCR6   0   0.265  -13.2454   -6.6903  45.9958
 QGM  H13  H   HCR6   0   0.284  -12.4872  -13.9942  41.1937
 QGM  H14  H   HCR6   0   0.277   -9.7586  -11.7822  38.7202
 QGM  H15  H   HNH1   0   0.405  -10.7282   -9.3248  45.3723
 QGM  H8   H   HCR6   0   0.250  -12.8367   -7.1304  50.2315
 QGM  H9   H   HCR6   0   0.254  -11.2614   -9.0170  49.8749

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
 QGM  O    C    deloc     1.246  0.020  1.246
 QGM  CLD  CAS  single    1.734  0.020  1.734
 QGM  CAL  CAS  aromatic  1.375  0.020  1.375
 QGM  CAL  CAV  aromatic  1.408  0.020  1.408
 QGM  N    CAV  single    1.347  0.020  1.347
 QGM  N    CA   single    1.440  0.020  1.440
 QGM  C    OXT  deloc     1.242  0.020  1.242
 QGM  C    CA   single    1.549  0.020  1.549
 QGM  CAS  CAK  aromatic  1.389  0.020  1.389
 QGM  CAV  CD1  aromatic  1.413  0.020  1.413
 QGM  CA   CB   single    1.518  0.020  1.518
 QGM  CB   CG   single    1.528  0.020  1.528
 QGM  CAK  CAU  aromatic  1.385  0.020  1.385
 QGM  CD1  CAU  aromatic  1.388  0.020  1.388
 QGM  CD1  CG   single    1.507  0.020  1.507
 QGM  CAU  CLE  single    1.736  0.020  1.736
 QGM  CG   ND2  single    1.451  0.020  1.451
 QGM  ND2  CAR  single    1.354  0.020  1.354
 QGM  OAB  CAR  double    1.222  0.020  1.222
 QGM  CAR  NAN  single    1.376  0.020  1.376
 QGM  NAN  CAT  single    1.395  0.020  1.395
 QGM  CAT  CAJ  aromatic  1.397  0.020  1.397
 QGM  CAT  CAI  aromatic  1.398  0.020  1.398
 QGM  CAJ  CAH  aromatic  1.388  0.020  1.388
 QGM  CAI  CAG  aromatic  1.385  0.020  1.385
 QGM  CAH  CAF  aromatic  1.388  0.020  1.388
 QGM  CAG  CAF  aromatic  1.388  0.020  1.388
 QGM  N    H1   single    0.860  0.020  1.020
 QGM  CA   H2   single    0.970  0.020  1.090
 QGM  CB   H4   single    0.970  0.020  1.090
 QGM  CB   H5   single    0.970  0.020  1.090
 QGM  CG   H6   single    0.970  0.020  1.090
 QGM  ND2  H7   single    0.860  0.020  1.020
 QGM  CAF  H8   single    0.930  0.020  1.080
 QGM  CAG  H9   single    0.930  0.020  1.080
 QGM  CAH  H10  single    0.930  0.020  1.080
 QGM  CAI  H11  single    0.930  0.020  1.080
 QGM  CAJ  H12  single    0.930  0.020  1.080
 QGM  CAK  H13  single    0.930  0.020  1.080
 QGM  CAL  H14  single    0.930  0.020  1.080
 QGM  NAN  H15  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
 QGM  H1   N    CAV  120.24  3.000
 QGM  H1   N    CA   115.79  3.000
 QGM  CAV  N    CA   123.80  3.000
 QGM  H2   CA   CB   107.79  3.000
 QGM  H2   CA   C    106.47  3.000
 QGM  CB   CA   C    113.46  3.000
 QGM  H2   CA   N    109.80  3.000
 QGM  CB   CA   N    109.00  3.000
 QGM  C    CA   N    110.24  3.000
 QGM  O    C    OXT  127.82  3.000
 QGM  OXT  C    CA   115.47  3.000
 QGM  O    C    CA   116.69  3.000
 QGM  H5   CB   H4   107.57  3.000
 QGM  H5   CB   CG   108.79  3.000
 QGM  H4   CB   CG   109.46  3.000
 QGM  H5   CB   CA   109.71  3.000
 QGM  H4   CB   CA   110.38  3.000
 QGM  CG   CB   CA   110.86  3.000
 QGM  H6   CG   ND2  107.28  3.000
 QGM  H6   CG   CD1  108.89  3.000
 QGM  ND2  CG   CD1  109.34  3.000
 QGM  H6   CG   CB   107.91  3.000
 QGM  ND2  CG   CB   112.65  3.000
 QGM  CD1  CG   CB   110.65  3.000
 QGM  CAV  CD1  CAU  117.95  3.000
 QGM  CAU  CD1  CG   122.43  3.000
 QGM  CAV  CD1  CG   119.61  3.000
 QGM  H7   ND2  CAR  120.00  3.000
 QGM  H7   ND2  CG   117.57  3.000
 QGM  CAR  ND2  CG   122.43  3.000
 QGM  H8   CAF  CAH  120.57  3.000
 QGM  H8   CAF  CAG  120.54  3.000
 QGM  CAH  CAF  CAG  118.89  3.000
 QGM  H9   CAG  CAI  119.30  3.000
 QGM  H9   CAG  CAF  120.25  3.000
 QGM  CAI  CAG  CAF  120.44  3.000
 QGM  H10  CAH  CAJ  118.80  3.000
 QGM  H10  CAH  CAF  119.93  3.000
 QGM  CAJ  CAH  CAF  121.26  3.000
 QGM  H11  CAI  CAT  119.54  3.000
 QGM  H11  CAI  CAG  119.70  3.000
 QGM  CAT  CAI  CAG  120.76  3.000
 QGM  H12  CAJ  CAT  120.69  3.000
 QGM  H12  CAJ  CAH  119.47  3.000
 QGM  CAT  CAJ  CAH  119.84  3.000
 QGM  H13  CAK  CAU  121.58  3.000
 QGM  H13  CAK  CAS  121.78  3.000
 QGM  CAU  CAK  CAS  116.63  3.000
 QGM  H14  CAL  CAV  119.65  3.000
 QGM  H14  CAL  CAS  120.73  3.000
 QGM  CAV  CAL  CAS  119.62  3.000
 QGM  OAB  CAR  NAN  123.48  3.000
 QGM  NAN  CAR  ND2  113.44  3.000
 QGM  OAB  CAR  ND2  123.09  3.000
 QGM  CLD  CAS  CAL  118.89  3.000
 QGM  CAL  CAS  CAK  122.67  3.000
 QGM  CLD  CAS  CAK  118.44  3.000
 QGM  NAN  CAT  CAJ  123.73  3.000
 QGM  CAJ  CAT  CAI  118.80  3.000
 QGM  NAN  CAT  CAI  117.42  3.000
 QGM  CLE  CAU  CAK  117.23  3.000
 QGM  CLE  CAU  CD1  119.02  3.000
 QGM  CAK  CAU  CD1  123.75  3.000
 QGM  CAL  CAV  CD1  119.32  3.000
 QGM  CD1  CAV  N    120.67  3.000
 QGM  CAL  CAV  N    120.01  3.000
 QGM  H15  NAN  CAT  114.70  3.000
 QGM  H15  NAN  CAR  117.04  3.000
 QGM  CAT  NAN  CAR  127.00  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
 QGM  CONST_01  CAS  CAL  CAV  CD1     0.00   0.0  0
 QGM  CONST_02  CAS  CAK  CAU  CD1     0.00   0.0  0
 QGM  CONST_03  CAT  CAJ  CAH  CAF     0.00   0.0  0
 QGM  CONST_04  CAT  CAI  CAG  CAF     0.00   0.0  0
 QGM  CONST_05  CAJ  CAT  CAI  CAG     0.00   0.0  0
 QGM  CONST_06  CAJ  CAH  CAF  CAG     0.00   0.0  0
 QGM  CONST_07  CAI  CAT  CAJ  CAH     0.00   0.0  0
 QGM  CONST_08  CAI  CAG  CAF  CAH     0.00   0.0  0
 QGM  CONST_09  CAV  CAL  CAS  CAK     0.00   0.0  0
 QGM  CONST_10  CAV  CD1  CAU  CAK     0.00   0.0  0
 QGM  CONST_11  CAU  CAK  CAS  CAL     0.00   0.0  0
 QGM  CONST_12  CAU  CD1  CAV  CAL     0.00   0.0  0
 QGM  CONST_13  CLE  CAU  CD1  CG      0.00   0.0  0
 QGM  CONST_14  NAN  CAT  CAI  CAG   180.00   0.0  0
 QGM  CONST_15  NAN  CAT  CAJ  CAH   180.00   0.0  0
 QGM  CONST_16  CLE  CAU  CAK  CAS   180.00   0.0  0
 QGM  CONST_17  CLD  CAS  CAK  CAU   180.00   0.0  0
 QGM  CONST_18  CLD  CAS  CAL  CAV   180.00   0.0  0
 QGM  CONST_19  CLE  CAU  CD1  CAV   180.00   0.0  0
 QGM  CONST_20  H14  CAL  CAV  N       0.00   0.0  0
 QGM  CONST_21  H13  CAK  CAU  CD1   180.00   0.0  0
 QGM  CONST_22  H12  CAJ  CAH  CAF   180.00   0.0  0
 QGM  CONST_23  H11  CAI  CAG  CAF   180.00   0.0  0
 QGM  CONST_24  H10  CAH  CAF  CAG   180.00   0.0  0
 QGM  CONST_25  H9   CAG  CAF  CAH   180.00   0.0  0
 QGM  CONST_26  H8   CAF  CAG  CAI   180.00   0.0  0
 QGM  CONST_29  H15  NAN  CAT  CAI     0.00   0.0  0
 QGM  CONST_30  OAB  CAR  ND2  CG      0.00   0.0  0
 QGM  CONST_31  OAB  CAR  NAN  CAT     0.00   0.0  0
 QGM  CONST_32  CAT  NAN  CAR  ND2   180.00   0.0  0
 QGM  CONST_33  NAN  CAR  ND2  CG    180.00   0.0  0
 QGM  CONST_34  H7   ND2  CAR  OAB   180.00   0.0  0
 QGM  Var_01    CAL  CAV  N    CA   -177.38  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QGM  chir_01  CA  N    C   CB   negativ
 QGM  chir_02  CG  ND2  CB  CD1  negativ

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
 QGM  plan-1  CAF  0.020
 QGM  plan-1  CAG  0.020
 QGM  plan-1  CAH  0.020
 QGM  plan-1  CAI  0.020
 QGM  plan-1  CAJ  0.020
 QGM  plan-1  CAT  0.020
 QGM  plan-1  NAN  0.020
 QGM  plan-1  H10  0.020
 QGM  plan-1  H11  0.020
 QGM  plan-1  H12  0.020
 QGM  plan-1  H8   0.020
 QGM  plan-1  H9   0.020
 QGM  plan-2  N    0.020
 QGM  plan-2  CG   0.020
 QGM  plan-2  CD1  0.020
 QGM  plan-2  CAK  0.020
 QGM  plan-2  CAL  0.020
 QGM  plan-2  CAS  0.020
 QGM  plan-2  CAU  0.020
 QGM  plan-2  CAV  0.020
 QGM  plan-2  CLD  0.020
 QGM  plan-2  CLE  0.020
 QGM  plan-2  H13  0.020
 QGM  plan-2  H14  0.020
 QGM  plan-3  CG   0.020
 QGM  plan-3  ND2  0.020
 QGM  plan-3  CAR  0.020
 QGM  plan-3  CAT  0.020
 QGM  plan-3  NAN  0.020
 QGM  plan-3  OAB  0.020
 QGM  plan-3  H7   0.020
 QGM  plan-3  H15  0.020
 QGM  plan-4  CA   0.020
 QGM  plan-4  C    0.020
 QGM  plan-4  OXT  0.020
 QGM  plan-4  O    0.020

