# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:49:26 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  43  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  OC    -1  -0.629  -3.9035  -3.7576   0.4187
 RA0  CAV  C  C      0   0.413  -4.0670  -2.7123  -0.2449
 RA0  OAX  O  O      0  -0.607  -4.8066  -2.5745  -1.2385
 RA0  CAU  C  CH2    0  -0.574  -3.2646  -1.4866   0.2291
 RA0  CAT  C  CH2    0  -0.498  -3.4762  -0.2097  -0.5798
 RA0  CAR  C  CR6    0   0.133  -2.6335   0.9169  -0.0509
 RA0  CAS  C  CR16   0  -0.318  -1.3082   1.0419  -0.4489
 RA0  CAQ  C  CR16   0  -0.329  -3.1410   1.8263   0.8767
 RA0  CAP  C  CR16   0  -0.239  -2.3335   2.8291   1.3908
 RA0  CAO  C  CR16   0  -0.320  -1.0034   2.9302   1.0047
 RA0  CAL  C  CR6    0   0.333  -0.4830   2.0332   0.0767
 RA0  NAK  N  NT     0  -0.594   0.8534   2.1648  -0.3695
 RA0  CAM  C  CH2    0  -0.351   1.2966   3.4706  -0.8451
 RA0  CAN  C  CH3    0  -0.669   2.2551   4.1880   0.0932
 RA0  CAI  C  CR6    0   0.481   1.7099   1.0941  -0.3323
 RA0  NAJ  N  N      0  -0.494   1.3244   0.0213   0.3173
 RA0  CAF  C  CR66   0   0.210   2.1185  -1.0685   0.3461
 RA0  CAA  C  CR16   0  -0.304   1.6701  -2.2221   1.0301
 RA0  CAB  C  CR16   0  -0.258   2.4509  -3.3480   1.0797
 RA0  CAC  C  CR16   0  -0.269   3.7126  -3.3816   0.4529
 RA0  CAD  C  CR16   0  -0.316   4.1714  -2.2756  -0.2152
 RA0  CAE  C  CR66   0   0.057   3.3872  -1.1068  -0.2800
 RA0  CAG  C  CR16   0  -0.186   3.7939   0.0703  -0.9528
 RA0  CAH  C  CR16   0  -0.379   2.9815   1.1594  -0.9879
 RA0  H2   H  HCH2   0   0.228  -3.5077  -1.2986   1.2807
 RA0  H3   H  HCH2   0   0.227  -2.1996  -1.7467   0.2281
 RA0  H4   H  HCH2   0   0.228  -3.2272  -0.3965  -1.6268
 RA0  H5   H  HCH2   0   0.228  -4.5309   0.0724  -0.5564
 RA0  H6   H  HCR6   0   0.243  -0.9087   0.3519  -1.1818
 RA0  H7   H  HCR6   0   0.242  -4.1746   1.7494   1.1931
 RA0  H8   H  HCR6   0   0.251  -2.7359   3.5330   2.1083
 RA0  H9   H  HCR6   0   0.258  -0.3774   3.7049   1.4291
 RA0  H10  H  HCH2   0   0.259   1.7451   3.3669  -1.8364
 RA0  H11  H  HCH2   0   0.270   0.4050   4.0771  -0.9934
 RA0  H12  H  HCH3   0   0.238   2.5439   5.1465  -0.3384
 RA0  H13  H  HCH3   0   0.236   1.7952   4.3809   1.0621
 RA0  H14  H  HCH3   0   0.234   3.1667   3.6153   0.2648
 RA0  H15  H  HCR6   0   0.250   0.6989  -2.1942   1.5085
 RA0  H16  H  HCR6   0   0.258   2.0949  -4.2248   1.6055
 RA0  H17  H  HCR6   0   0.256   4.3138  -4.2798   0.4989
 RA0  H18  H  HCR6   0   0.256   5.1390  -2.2887  -0.7030
 RA0  H19  H  HCR6   0   0.268   4.7559   0.0978  -1.4505
 RA0  H20  H  HCR6   0   0.278   3.3038   2.0453  -1.5146

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  deloc     1.246  0.020  1.246
 RA0  CAV  CAU  single    1.540  0.020  1.540
 RA0  CAV  OAW  deloc     1.249  0.020  1.249
 RA0  CAU  CAT  single    1.526  0.020  1.526
 RA0  CAQ  CAP  aromatic  1.386  0.020  1.386
 RA0  CAQ  CAR  aromatic  1.395  0.020  1.395
 RA0  CAP  CAO  aromatic  1.389  0.020  1.389
 RA0  CAT  CAR  single    1.503  0.020  1.503
 RA0  CAR  CAS  aromatic  1.389  0.020  1.389
 RA0  CAO  CAL  aromatic  1.392  0.020  1.392
 RA0  CAS  CAL  aromatic  1.393  0.020  1.393
 RA0  CAL  NAK  single    1.415  0.020  1.415
 RA0  CAN  CAM  single    1.521  0.020  1.521
 RA0  NAK  CAM  single    1.459  0.020  1.459
 RA0  NAK  CAI  single    1.372  0.020  1.372
 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  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  CAU  CAV  OAX  117.82  3.000
 RA0  CAU  CAV  OAW  115.75  3.000
 RA0  OAX  CAV  OAW  126.43  3.000
 RA0  H3   CAU  H2   104.90  3.000
 RA0  H3   CAU  CAT  109.43  3.000
 RA0  H2   CAU  CAT  109.53  3.000
 RA0  H3   CAU  CAV  108.49  3.000
 RA0  H2   CAU  CAV  108.45  3.000
 RA0  CAT  CAU  CAV  115.50  3.000
 RA0  H5   CAT  H4   106.55  3.000
 RA0  H5   CAT  CAR  109.90  3.000
 RA0  H4   CAT  CAR  109.74  3.000
 RA0  H5   CAT  CAU  109.79  3.000
 RA0  H4   CAT  CAU  109.47  3.000
 RA0  CAR  CAT  CAU  111.27  3.000
 RA0  CAQ  CAR  CAS  118.62  3.000
 RA0  CAS  CAR  CAT  120.09  3.000
 RA0  CAQ  CAR  CAT  121.25  3.000
 RA0  H6   CAS  CAL  119.36  3.000
 RA0  H6   CAS  CAR  119.24  3.000
 RA0  CAL  CAS  CAR  121.40  3.000
 RA0  H7   CAQ  CAP  119.91  3.000
 RA0  H7   CAQ  CAR  119.67  3.000
 RA0  CAP  CAQ  CAR  120.42  3.000
 RA0  H8   CAP  CAO  119.53  3.000
 RA0  H8   CAP  CAQ  119.97  3.000
 RA0  CAO  CAP  CAQ  120.50  3.000
 RA0  H9   CAO  CAL  120.43  3.000
 RA0  H9   CAO  CAP  119.80  3.000
 RA0  CAL  CAO  CAP  119.77  3.000
 RA0  NAK  CAL  CAO  120.23  3.000
 RA0  NAK  CAL  CAS  120.44  3.000
 RA0  CAO  CAL  CAS  119.27  3.000
 RA0  CAI  NAK  CAM  121.19  3.000
 RA0  CAI  NAK  CAL  120.57  3.000
 RA0  CAM  NAK  CAL  118.23  3.000
 RA0  H11  CAM  H10  105.39  3.000
 RA0  H11  CAM  CAN  109.72  3.000
 RA0  H10  CAM  CAN  110.22  3.000
 RA0  H11  CAM  NAK  107.12  3.000
 RA0  H10  CAM  NAK  109.60  3.000
 RA0  CAN  CAM  NAK  114.36  3.000
 RA0  H14  CAN  H13  107.81  3.000
 RA0  H14  CAN  H12  107.62  3.000
 RA0  H13  CAN  H12  107.95  3.000
 RA0  H14  CAN  CAM  112.10  3.000
 RA0  H13  CAN  CAM  111.47  3.000
 RA0  H12  CAN  CAM  109.72  3.000
 RA0  CAH  CAI  NAJ  121.65  3.000
 RA0  CAH  CAI  NAK  120.43  3.000
 RA0  NAJ  CAI  NAK  117.92  3.000
 RA0  CAF  NAJ  CAI  119.89  3.000
 RA0  CAE  CAF  CAA  118.44  3.000
 RA0  CAE  CAF  NAJ  122.69  3.000
 RA0  CAA  CAF  NAJ  118.87  3.000
 RA0  H15  CAA  CAB  121.06  3.000
 RA0  H15  CAA  CAF  118.49  3.000
 RA0  CAB  CAA  CAF  120.46  3.000
 RA0  H16  CAB  CAC  119.42  3.000
 RA0  H16  CAB  CAA  119.70  3.000
 RA0  CAC  CAB  CAA  120.89  3.000
 RA0  H17  CAC  CAD  120.29  3.000
 RA0  H17  CAC  CAB  119.90  3.000
 RA0  CAD  CAC  CAB  119.81  3.000
 RA0  H18  CAD  CAE  119.09  3.000
 RA0  H18  CAD  CAC  120.56  3.000
 RA0  CAE  CAD  CAC  120.35  3.000
 RA0  CAG  CAE  CAD  123.50  3.000
 RA0  CAD  CAE  CAF  120.06  3.000
 RA0  CAG  CAE  CAF  116.44  3.000
 RA0  H19  CAG  CAH  119.90  3.000
 RA0  H19  CAG  CAE  119.63  3.000
 RA0  CAH  CAG  CAE  120.46  3.000
 RA0  H20  CAH  CAG  119.44  3.000
 RA0  H20  CAH  CAI  121.71  3.000
 RA0  CAG  CAH  CAI  118.84  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  Var_01    CAI  NAK  CAL  CAS   -54.31  30.0  2
 RA0  Var_02    NAJ  CAI  NAK  CAL   -10.62  30.0  2
 RA0  Var_03    CAQ  CAR  CAT  CAU   -93.97  30.0  2
 RA0  Var_04    CAR  CAT  CAU  CAV  -179.07  30.0  3
 RA0  Var_05    CAN  CAM  NAK  CAL   108.10  30.0  3
 RA0  Var_06    CAT  CAU  CAV  OAW  -179.58  30.0  3
 RA0  Var_07    H12  CAN  CAM  NAK   179.45  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

