# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 17:56:39 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2
#
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
 RA0  RA0  '3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid'  ligand  44  24  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RA0
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
 RA0  OAW  O  OH1   0  -0.596  -3.4406  -3.7789   0.3775
 RA0  CAV  C  C     0   0.553  -3.8573  -2.6679  -0.2217
 RA0  OAX  O  O     0  -0.445  -4.7526  -2.6521  -1.0293
 RA0  CAU  C  CH2   0  -0.576  -3.0795  -1.4642   0.2329
 RA0  CAT  C  CH2   0  -0.511  -3.5283  -0.1642  -0.4280
 RA0  CAR  C  CR6   0   0.127  -2.6725   0.9845   0.0324
 RA0  CAS  C  CR16  0  -0.311  -1.3623   1.0872  -0.4175
 RA0  CAQ  C  CR16  0  -0.332  -3.1521   1.9326   0.9329
 RA0  CAP  C  CR16  0  -0.238  -2.3260   2.9566   1.3721
 RA0  CAO  C  CR16  0  -0.317  -1.0081   3.0325   0.9437
 RA0  CAL  C  CR6   0   0.338  -0.5156   2.0916   0.0433
 RA0  NAK  N  NT    0  -0.595   0.8125   2.1800  -0.4318
 RA0  CAM  C  CH2   0  -0.353   1.2900   3.4681  -0.9227
 RA0  CAN  C  CH3   0  -0.669   2.2784   4.1656  -0.0003
 RA0  CAI  C  CR6   0   0.481   1.6461   1.0900  -0.3707
 RA0  NAJ  N  N     0  -0.494   1.2433   0.0463   0.3137
 RA0  CAF  C  CR66  0   0.211   2.0136  -1.0594   0.3701
 RA0  CAA  C  CR16  0  -0.304   1.5465  -2.1809   1.0936
 RA0  CAB  C  CR16  0  -0.258   2.3040  -3.3208   1.1734
 RA0  CAC  C  CR16  0  -0.269   3.5597  -3.4003   0.5388
 RA0  CAD  C  CR16  0  -0.316   4.0361  -2.3261  -0.1676
 RA0  CAE  C  CR66  0   0.058   3.2757  -1.1438  -0.2644
 RA0  CAG  C  CR16  0  -0.185   3.7006   0.0023  -0.9780
 RA0  CAH  C  CR16  0  -0.377   2.9112   1.1069  -1.0407
 RA0  H1   H  HOH1  0   0.479  -3.9631  -4.5351   0.0709
 RA0  H2   H  HCH2  0   0.288  -3.1662  -1.3897   1.3208
 RA0  H3   H  HCH2  0   0.281  -2.0181  -1.6452   0.0355
 RA0  H4   H  HCH2  0   0.254  -3.4613  -0.2643  -1.5136
 RA0  H5   H  HCH2  0   0.255  -4.5754   0.0309  -0.1907
 RA0  H6   H  HCR6  0   0.250  -0.9889   0.3655  -1.1333
 RA0  H7   H  HCR6  0   0.247  -4.1736   1.8699   1.2882
 RA0  H8   H  HCR6  0   0.255  -2.7036   3.6942   2.0686
 RA0  H9   H  HCR6  0   0.261  -0.3679   3.8203   1.3196
 RA0  H10  H  HCH2  0   0.261   1.7250   3.3426  -1.9173
 RA0  H11  H  HCH2  0   0.271   0.4155   4.0997  -1.0680
 RA0  H12  H  HCH3  0   0.239   2.5817   5.1158  -0.4400
 RA0  H13  H  HCH3  0   0.236   1.8372   4.3722   0.9745
 RA0  H14  H  HCH3  0   0.235   3.1796   3.5732   0.1594
 RA0  H15  H  HCR6  0   0.249   0.5812  -2.1165   1.5803
 RA0  H16  H  HCR6  0   0.258   1.9343  -4.1725   1.7300
 RA0  H17  H  HCR6  0   0.256   4.1429  -4.3088   0.6099
 RA0  H18  H  HCR6  0   0.257   4.9996  -2.3750  -0.6609
 RA0  H19  H  HCR6  0   0.268   4.6579  -0.0074  -1.4852
 RA0  H20  H  HCR6  0   0.279   3.2454   1.9688  -1.5987

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
 RA0  OAX  CAV  double    1.206  0.020  1.206
 RA0  CAV  CAU  single    1.503  0.020  1.503
 RA0  CAV  OAW  single    1.329  0.020  1.329
 RA0  CAU  CAT  single    1.526  0.020  1.526
 RA0  CAQ  CAP  aromatic  1.387  0.020  1.387
 RA0  CAQ  CAR  aromatic  1.393  0.020  1.393
 RA0  CAP  CAO  aromatic  1.388  0.020  1.388
 RA0  CAT  CAR  single    1.505  0.020  1.505
 RA0  CAR  CAS  aromatic  1.389  0.020  1.389
 RA0  CAO  CAL  aromatic  1.392  0.020  1.392
 RA0  CAS  CAL  aromatic  1.392  0.020  1.392
 RA0  CAL  NAK  single    1.413  0.020  1.413
 RA0  CAN  CAM  single    1.521  0.020  1.521
 RA0  NAK  CAM  single    1.459  0.020  1.459
 RA0  NAK  CAI  single    1.373  0.020  1.373
 RA0  CAI  NAJ  aromatic  1.312  0.020  1.312
 RA0  CAI  CAH  aromatic  1.432  0.020  1.432
 RA0  NAJ  CAF  aromatic  1.349  0.020  1.349
 RA0  CAH  CAG  aromatic  1.359  0.020  1.359
 RA0  CAF  CAA  aromatic  1.414  0.020  1.414
 RA0  CAF  CAE  aromatic  1.415  0.020  1.415
 RA0  CAG  CAE  aromatic  1.415  0.020  1.415
 RA0  CAA  CAB  aromatic  1.371  0.020  1.371
 RA0  CAE  CAD  aromatic  1.409  0.020  1.409
 RA0  CAB  CAC  aromatic  1.409  0.020  1.409
 RA0  CAD  CAC  aromatic  1.371  0.020  1.371
 RA0  OAW  H1   single    0.850  0.020  0.980
 RA0  CAU  H2   single    0.970  0.020  1.090
 RA0  CAU  H3   single    0.970  0.020  1.090
 RA0  CAT  H4   single    0.970  0.020  1.090
 RA0  CAT  H5   single    0.970  0.020  1.090
 RA0  CAS  H6   single    0.930  0.020  1.080
 RA0  CAQ  H7   single    0.930  0.020  1.080
 RA0  CAP  H8   single    0.930  0.020  1.080
 RA0  CAO  H9   single    0.930  0.020  1.080
 RA0  CAM  H10  single    0.970  0.020  1.090
 RA0  CAM  H11  single    0.970  0.020  1.090
 RA0  CAN  H12  single    0.970  0.020  1.090
 RA0  CAN  H13  single    0.970  0.020  1.090
 RA0  CAN  H14  single    0.970  0.020  1.090
 RA0  CAA  H15  single    0.930  0.020  1.080
 RA0  CAB  H16  single    0.930  0.020  1.080
 RA0  CAC  H17  single    0.930  0.020  1.080
 RA0  CAD  H18  single    0.930  0.020  1.080
 RA0  CAG  H19  single    0.930  0.020  1.080
 RA0  CAH  H20  single    0.930  0.020  1.080

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
 RA0  H1   OAW  CAV  109.92  3.000
 RA0  CAU  CAV  OAX  125.18  3.000
 RA0  CAU  CAV  OAW  111.76  3.000
 RA0  OAX  CAV  OAW  123.06  3.000
 RA0  H3   CAU  H2   105.51  3.000
 RA0  H3   CAU  CAT  110.36  3.000
 RA0  H2   CAU  CAT  110.45  3.000
 RA0  H3   CAU  CAV  108.34  3.000
 RA0  H2   CAU  CAV  108.31  3.000
 RA0  CAT  CAU  CAV  113.51  3.000
 RA0  H5   CAT  H4   106.95  3.000
 RA0  H5   CAT  CAR  110.04  3.000
 RA0  H4   CAT  CAR  109.83  3.000
 RA0  H5   CAT  CAU  109.90  3.000
 RA0  H4   CAT  CAU  109.53  3.000
 RA0  CAR  CAT  CAU  110.52  3.000
 RA0  CAQ  CAR  CAS  118.94  3.000
 RA0  CAS  CAR  CAT  119.59  3.000
 RA0  CAQ  CAR  CAT  121.44  3.000
 RA0  H6   CAS  CAL  119.33  3.000
 RA0  H6   CAS  CAR  119.34  3.000
 RA0  CAL  CAS  CAR  121.32  3.000
 RA0  H7   CAQ  CAP  120.03  3.000
 RA0  H7   CAQ  CAR  119.83  3.000
 RA0  CAP  CAQ  CAR  120.15  3.000
 RA0  H8   CAP  CAO  119.51  3.000
 RA0  H8   CAP  CAQ  119.94  3.000
 RA0  CAO  CAP  CAQ  120.54  3.000
 RA0  H9   CAO  CAL  120.47  3.000
 RA0  H9   CAO  CAP  119.62  3.000
 RA0  CAL  CAO  CAP  119.90  3.000
 RA0  NAK  CAL  CAO  120.50  3.000
 RA0  NAK  CAL  CAS  120.36  3.000
 RA0  CAO  CAL  CAS  119.11  3.000
 RA0  CAI  NAK  CAM  121.13  3.000
 RA0  CAI  NAK  CAL  120.38  3.000
 RA0  CAM  NAK  CAL  118.42  3.000
 RA0  H11  CAM  H10  105.36  3.000
 RA0  H11  CAM  CAN  109.69  3.000
 RA0  H10  CAM  CAN  110.24  3.000
 RA0  H11  CAM  NAK  107.12  3.000
 RA0  H10  CAM  NAK  109.58  3.000
 RA0  CAN  CAM  NAK  114.42  3.000
 RA0  H14  CAN  H13  107.86  3.000
 RA0  H14  CAN  H12  107.62  3.000
 RA0  H13  CAN  H12  107.96  3.000
 RA0  H14  CAN  CAM  112.13  3.000
 RA0  H13  CAN  CAM  111.48  3.000
 RA0  H12  CAN  CAM  109.63  3.000
 RA0  CAH  CAI  NAJ  121.66  3.000
 RA0  CAH  CAI  NAK  120.41  3.000
 RA0  NAJ  CAI  NAK  117.93  3.000
 RA0  CAF  NAJ  CAI  119.93  3.000
 RA0  CAE  CAF  CAA  118.47  3.000
 RA0  CAE  CAF  NAJ  122.65  3.000
 RA0  CAA  CAF  NAJ  118.88  3.000
 RA0  H15  CAA  CAB  121.05  3.000
 RA0  H15  CAA  CAF  118.51  3.000
 RA0  CAB  CAA  CAF  120.45  3.000
 RA0  H16  CAB  CAC  119.43  3.000
 RA0  H16  CAB  CAA  119.70  3.000
 RA0  CAC  CAB  CAA  120.87  3.000
 RA0  H17  CAC  CAD  120.30  3.000
 RA0  H17  CAC  CAB  119.88  3.000
 RA0  CAD  CAC  CAB  119.83  3.000
 RA0  H18  CAD  CAE  119.11  3.000
 RA0  H18  CAD  CAC  120.54  3.000
 RA0  CAE  CAD  CAC  120.35  3.000
 RA0  CAG  CAE  CAD  123.51  3.000
 RA0  CAD  CAE  CAF  120.03  3.000
 RA0  CAG  CAE  CAF  116.46  3.000
 RA0  H19  CAG  CAH  119.93  3.000
 RA0  H19  CAG  CAE  119.61  3.000
 RA0  CAH  CAG  CAE  120.46  3.000
 RA0  H20  CAH  CAG  119.52  3.000
 RA0  H20  CAH  CAI  121.65  3.000
 RA0  CAG  CAH  CAI  118.82  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
 RA0  CONST_01  CAO  CAP  CAQ  CAR     0.00   0.0  0
 RA0  CONST_02  CAO  CAL  CAS  CAR     0.00   0.0  0
 RA0  CONST_03  CAP  CAQ  CAR  CAS     0.00   0.0  0
 RA0  CONST_04  CAP  CAO  CAL  CAS     0.00   0.0  0
 RA0  CONST_05  CAL  CAO  CAP  CAQ     0.00   0.0  0
 RA0  CONST_06  CAL  CAS  CAR  CAQ     0.00   0.0  0
 RA0  CONST_07  CAA  CAF  NAJ  CAI   180.00   0.0  0
 RA0  CONST_08  CAE  CAF  NAJ  CAI     0.00   0.0  0
 RA0  CONST_09  CAE  CAG  CAH  CAI     0.00   0.0  0
 RA0  CONST_10  CAG  CAH  CAI  NAJ     0.00   0.0  0
 RA0  CONST_11  CAB  CAA  CAF  NAJ   180.00   0.0  0
 RA0  CONST_12  CAG  CAE  CAF  NAJ     0.00   0.0  0
 RA0  CONST_13  CAD  CAE  CAF  NAJ   180.00   0.0  0
 RA0  CONST_14  CAH  CAI  NAJ  CAF     0.00   0.0  0
 RA0  CONST_15  CAC  CAB  CAA  CAF     0.00   0.0  0
 RA0  CONST_16  CAH  CAG  CAE  CAF     0.00   0.0  0
 RA0  CONST_17  CAC  CAD  CAE  CAF     0.00   0.0  0
 RA0  CONST_18  CAG  CAE  CAF  CAA   180.00   0.0  0
 RA0  CONST_19  CAD  CAE  CAF  CAA     0.00   0.0  0
 RA0  CONST_20  CAD  CAC  CAB  CAA     0.00   0.0  0
 RA0  CONST_21  CAE  CAF  CAA  CAB     0.00   0.0  0
 RA0  CONST_22  CAE  CAD  CAC  CAB     0.00   0.0  0
 RA0  CONST_23  CAG  CAE  CAD  CAC   180.00   0.0  0
 RA0  CONST_24  CAH  CAG  CAE  CAD   180.00   0.0  0
 RA0  CONST_25  CAP  CAQ  CAR  CAT   180.00   0.0  0
 RA0  CONST_26  CAL  CAS  CAR  CAT   180.00   0.0  0
 RA0  CONST_27  NAK  CAL  CAS  CAR   180.00   0.0  0
 RA0  CONST_28  NAK  CAL  CAO  CAP   180.00   0.0  0
 RA0  CONST_29  CAF  NAJ  CAI  NAK   180.00   0.0  0
 RA0  CONST_30  CAG  CAH  CAI  NAK   180.00   0.0  0
 RA0  CONST_31  H8   CAP  CAQ  CAR   180.00   0.0  0
 RA0  CONST_32  H7   CAQ  CAR  CAS   180.00   0.0  0
 RA0  CONST_33  H9   CAO  CAL  CAS   180.00   0.0  0
 RA0  CONST_34  H6   CAS  CAR  CAQ   180.00   0.0  0
 RA0  CONST_35  H19  CAG  CAH  CAI   180.00   0.0  0
 RA0  CONST_36  H20  CAH  CAI  NAJ   180.00   0.0  0
 RA0  CONST_37  H15  CAA  CAF  NAJ     0.00   0.0  0
 RA0  CONST_38  H16  CAB  CAA  CAF   180.00   0.0  0
 RA0  CONST_39  H18  CAD  CAE  CAF   180.00   0.0  0
 RA0  CONST_40  H17  CAC  CAB  CAA   180.00   0.0  0
 RA0  CONST_41  H1   OAW  CAV  OAX     0.00   0.0  0
 RA0  Var_01    CAI  NAK  CAL  CAS   -53.35  30.0  2
 RA0  Var_02    NAJ  CAI  NAK  CAL   -10.00  30.0  2
 RA0  Var_03    CAQ  CAR  CAT  CAU  -105.86  30.0  2
 RA0  Var_04    CAR  CAT  CAU  CAV  -177.75  30.0  3
 RA0  Var_05    CAN  CAM  NAK  CAL   107.34  30.0  3
 RA0  Var_06    CAT  CAU  CAV  OAW  -179.84  30.0  3
 RA0  Var_07    H12  CAN  CAM  NAK  -179.95  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
 RA0  plan-1  CAT  0.020
 RA0  plan-1  CAR  0.020
 RA0  plan-1  CAS  0.020
 RA0  plan-1  CAQ  0.020
 RA0  plan-1  CAP  0.020
 RA0  plan-1  CAO  0.020
 RA0  plan-1  CAL  0.020
 RA0  plan-1  NAK  0.020
 RA0  plan-1  H6   0.020
 RA0  plan-1  H7   0.020
 RA0  plan-1  H8   0.020
 RA0  plan-1  H9   0.020
 RA0  plan-2  NAK  0.020
 RA0  plan-2  CAI  0.020
 RA0  plan-2  NAJ  0.020
 RA0  plan-2  CAF  0.020
 RA0  plan-2  CAA  0.020
 RA0  plan-2  CAB  0.020
 RA0  plan-2  CAC  0.020
 RA0  plan-2  CAD  0.020
 RA0  plan-2  CAE  0.020
 RA0  plan-2  CAG  0.020
 RA0  plan-2  CAH  0.020
 RA0  plan-2  H15  0.020
 RA0  plan-2  H16  0.020
 RA0  plan-2  H17  0.020
 RA0  plan-2  H18  0.020
 RA0  plan-2  H19  0.020
 RA0  plan-2  H20  0.020
 RA0  plan-3  OAW  0.020
 RA0  plan-3  CAV  0.020
 RA0  plan-3  OAX  0.020
 RA0  plan-3  CAU  0.020
 RA0  plan-3  H1   0.020

