# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:19:34 2021
#   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  40  25  .  2022-08-10  2022-11-17
;
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  -0.715  -10.2977   -9.4026  39.7966
 QGM  CA   C   CH1   0  -0.176  -10.5334   -8.2211  40.5789
 QGM  C    C   C     0   0.541  -10.1821   -6.9977  39.7586
 QGM  OXT  O   OH1   0  -0.588  -10.3355   -5.8897  40.4653
 QGM  CB   C   CH2   0  -0.457  -11.9968   -8.2052  41.0089
 QGM  CG   C   CH1   0  -0.147  -12.3138   -9.4512  41.8324
 QGM  CD1  C   CR6   0   0.120  -11.8457  -10.6932  41.1222
 QGM  ND2  N   NH1   0  -0.677  -11.7132   -9.4088  43.1505
 QGM  O    O   O     0  -0.428   -9.8028   -7.0239  38.6166
 QGM  CAF  C   CR16  0  -0.277  -12.4864   -7.2702  49.1497
 QGM  CAG  C   CR16  0  -0.245  -11.6785   -8.3893  48.9974
 QGM  CAH  C   CR16  0  -0.248  -13.0185   -6.6695  48.0179
 QGM  CAI  C   CR16  0  -0.345  -11.4171   -8.8993  47.7365
 QGM  CAJ  C   CR16  0  -0.310  -12.7584   -7.1650  46.7471
 QGM  CAK  C   CR16  0  -0.217  -11.9479  -13.1102  40.7809
 QGM  CAL  C   CR16  0  -0.310  -10.4054  -11.7646  39.4848
 QGM  CAR  C   C     0   0.751  -12.3022   -8.7553  44.1827
 QGM  CAS  C   CR6   0  -0.048  -10.9622  -12.9801  39.8126
 QGM  CAT  C   CR6   0   0.368  -11.9537   -8.2964  46.5953
 QGM  CAU  C   CR6   0  -0.116  -12.3625  -11.9507  41.4125
 QGM  CAV  C   CR6   0   0.375  -10.8417  -10.6040  40.1413
 QGM  NAN  N   NH1   0  -0.789  -11.6036   -8.8440  45.3602
 QGM  OAB  O   O     0  -0.520  -13.3541   -8.1454  44.0608
 QGM  CLD  CL  CL    0  -0.118  -10.4103  -14.4025  38.9940
 QGM  CLE  CL  CL    0  -0.112  -13.5838  -12.0980  42.6335
 QGM  H1   H   HNH1  0   0.396   -9.4507   -9.4310  39.2515
 QGM  H2   H   HCH1  0   0.285   -9.9032   -8.1967  41.4818
 QGM  H3   H   HOH1  0   0.490  -10.1145   -5.1142  39.9277
 QGM  H4   H   HCH2  0   0.276  -12.2203   -7.3184  41.5989
 QGM  H5   H   HCH2  0   0.265  -12.6377   -8.1891  40.1238
 QGM  H6   H   HCH1  0   0.283  -13.3977   -9.4959  41.9518
 QGM  H7   H   HNH1  0   0.403  -10.8392   -9.8905  43.2875
 QGM  H9   H   HCR6  0   0.257  -11.2483   -8.8747  49.8640
 QGM  H10  H   HCR6  0   0.256  -13.6433   -5.7908  48.1155
 QGM  H11  H   HCR6  0   0.265  -10.7891   -9.7766  47.6332
 QGM  H12  H   HCR6  0   0.270  -13.1750   -6.6619  45.8894
 QGM  H13  H   HCR6  0   0.293  -12.3731  -14.0708  41.0313
 QGM  H14  H   HCR6  0   0.287   -9.6361  -11.6968  38.7268
 QGM  H15  H   HNH1  0   0.407  -10.8274   -9.4874  45.3873
 QGM  H8   H   HCR6  0   0.253  -12.6931   -6.8709  50.1336

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    double    1.204  0.020  1.204
 QGM  CLD  CAS  single    1.731  0.020  1.731
 QGM  CAL  CAS  aromatic  1.377  0.020  1.377
 QGM  CAL  CAV  aromatic  1.403  0.020  1.403
 QGM  N    CAV  single    1.363  0.020  1.363
 QGM  N    CA   single    1.436  0.020  1.436
 QGM  C    OXT  single    1.323  0.020  1.323
 QGM  C    CA   single    1.514  0.020  1.514
 QGM  CAS  CAK  aromatic  1.388  0.020  1.388
 QGM  CAV  CD1  aromatic  1.406  0.020  1.406
 QGM  CA   CB   single    1.525  0.020  1.525
 QGM  CB   CG   single    1.527  0.020  1.527
 QGM  CAK  CAU  aromatic  1.384  0.020  1.384
 QGM  CD1  CAU  aromatic  1.390  0.020  1.390
 QGM  CD1  CG   single    1.505  0.020  1.505
 QGM  CAU  CLE  single    1.733  0.020  1.733
 QGM  CG   ND2  single    1.449  0.020  1.449
 QGM  ND2  CAR  single    1.356  0.020  1.356
 QGM  OAB  CAR  double    1.222  0.020  1.222
 QGM  CAR  NAN  single    1.372  0.020  1.372
 QGM  NAN  CAT  single    1.396  0.020  1.396
 QGM  CAT  CAJ  aromatic  1.397  0.020  1.397
 QGM  CAT  CAI  aromatic  1.398  0.020  1.398
 QGM  CAJ  CAH  aromatic  1.389  0.020  1.389
 QGM  CAI  CAG  aromatic  1.385  0.020  1.385
 QGM  CAH  CAF  aromatic  1.387  0.020  1.387
 QGM  CAG  CAF  aromatic  1.389  0.020  1.389
 QGM  N    H1   single    0.890  0.020  1.040
 QGM  CA   H2   single    0.970  0.020  1.090
 QGM  OXT  H3   single    0.850  0.020  0.980
 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  116.58  3.000
 QGM  H1   N    CA   117.11  3.000
 QGM  CAV  N    CA   121.44  3.000
 QGM  H2   CA   CB   108.52  3.000
 QGM  H2   CA   C    107.07  3.000
 QGM  CB   CA   C    111.52  3.000
 QGM  H2   CA   N    111.77  3.000
 QGM  CB   CA   N    108.64  3.000
 QGM  C    CA   N    109.35  3.000
 QGM  O    C    OXT  124.17  3.000
 QGM  OXT  C    CA   111.12  3.000
 QGM  O    C    CA   124.72  3.000
 QGM  H3   OXT  C    110.32  3.000
 QGM  H5   CB   H4   107.86  3.000
 QGM  H5   CB   CG   109.09  3.000
 QGM  H4   CB   CG   109.27  3.000
 QGM  H5   CB   CA   109.54  3.000
 QGM  H4   CB   CA   111.00  3.000
 QGM  CG   CB   CA   110.04  3.000
 QGM  H6   CG   ND2  108.26  3.000
 QGM  H6   CG   CD1  109.06  3.000
 QGM  ND2  CG   CD1  108.93  3.000
 QGM  H6   CG   CB   107.37  3.000
 QGM  ND2  CG   CB   112.38  3.000
 QGM  CD1  CG   CB   110.75  3.000
 QGM  CAV  CD1  CAU  117.93  3.000
 QGM  CAU  CD1  CG   122.15  3.000
 QGM  CAV  CD1  CG   119.92  3.000
 QGM  H7   ND2  CAR  120.24  3.000
 QGM  H7   ND2  CG   117.99  3.000
 QGM  CAR  ND2  CG   121.76  3.000
 QGM  H8   CAF  CAH  120.59  3.000
 QGM  H8   CAF  CAG  120.56  3.000
 QGM  CAH  CAF  CAG  118.85  3.000
 QGM  H9   CAG  CAI  119.26  3.000
 QGM  H9   CAG  CAF  120.32  3.000
 QGM  CAI  CAG  CAF  120.42  3.000
 QGM  H10  CAH  CAJ  118.71  3.000
 QGM  H10  CAH  CAF  119.94  3.000
 QGM  CAJ  CAH  CAF  121.35  3.000
 QGM  H11  CAI  CAT  119.59  3.000
 QGM  H11  CAI  CAG  119.62  3.000
 QGM  CAT  CAI  CAG  120.80  3.000
 QGM  H12  CAJ  CAT  120.95  3.000
 QGM  H12  CAJ  CAH  119.28  3.000
 QGM  CAT  CAJ  CAH  119.77  3.000
 QGM  H13  CAK  CAU  121.43  3.000
 QGM  H13  CAK  CAS  121.65  3.000
 QGM  CAU  CAK  CAS  116.91  3.000
 QGM  H14  CAL  CAV  119.81  3.000
 QGM  H14  CAL  CAS  120.65  3.000
 QGM  CAV  CAL  CAS  119.55  3.000
 QGM  OAB  CAR  NAN  123.79  3.000
 QGM  NAN  CAR  ND2  113.64  3.000
 QGM  OAB  CAR  ND2  122.57  3.000
 QGM  CLD  CAS  CAL  118.94  3.000
 QGM  CAL  CAS  CAK  122.43  3.000
 QGM  CLD  CAS  CAK  118.64  3.000
 QGM  NAN  CAT  CAJ  123.95  3.000
 QGM  CAJ  CAT  CAI  118.81  3.000
 QGM  NAN  CAT  CAI  117.19  3.000
 QGM  CLE  CAU  CAK  117.48  3.000
 QGM  CLE  CAU  CD1  119.07  3.000
 QGM  CAK  CAU  CD1  123.45  3.000
 QGM  CAL  CAV  CD1  119.73  3.000
 QGM  CD1  CAV  N    121.14  3.000
 QGM  CAL  CAV  N    119.12  3.000
 QGM  H15  NAN  CAT  114.81  3.000
 QGM  H15  NAN  CAR  117.14  3.000
 QGM  CAT  NAN  CAR  127.33  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  H3   OXT  C    CA    180.00   0.0  0
 QGM  CONST_35  H7   ND2  CAR  OAB   180.00   0.0  0
 QGM  Var_01    CAL  CAV  N    CA   -169.32  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  H9   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-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
 QGM  plan-4  H3   0.020

