# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:16:47 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc3ccccn3)c4occc4
#
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
 734  734  5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol  ligand  39  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_734
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
 734  CAA   C   CR16  0  -0.174   5.0585  -0.2229   1.7147
 734  CAB   C   CR6   0   0.256  -1.3540   0.8287   0.8286
 734  CAC   C   CR6   0   0.163  -0.4656  -0.0505   0.2528
 734  CAD   C   CR16  0  -0.323  -0.9697  -1.2165  -0.3558
 734  CAE   C   CR6   0  -0.089  -2.3109  -1.4850  -0.3956
 734  CAF   C   CR5   0   0.326   1.3187   1.4027  -0.6659
 734  CAG   C   CR66  0   0.061  -3.2484  -0.6019   0.1828
 734  CAH   C   CR16  0  -0.223  -4.6491  -0.7803   0.2057
 734  CAI   C   CR16  0  -0.262  -5.4342   0.1610   0.8102
 734  CAJ   C   CR16  0  -0.082  -4.8279   1.2890   1.3993
 734  CAK   C   CR16  0  -0.338   5.8152  -1.1965   1.0727
 734  CAL   C   CR66  0   0.199  -2.7490   0.5647   0.8003
 734  CAM   C   CH1   0  -0.256   1.0122   0.2891   0.2854
 734  CAN   C   CR16  0  -0.061   5.1741  -1.9682   0.1204
 734  CAO   C   CR6   0   0.488   3.1683  -0.9050   0.4191
 734  CAP   C   CR16  0  -0.441   3.7251  -0.0626   1.3937
 734  CAQ   C   CR15  0  -0.276   1.8550   2.6347  -0.5052
 734  CAR   C   CR15  0  -0.377   1.9359   3.2092  -1.8119
 734  CAS   C   CR15  0  -0.041   1.4413   2.2775  -2.6586
 734  NAT   N   NH1   0  -0.643   1.8410  -0.8736   0.0571
 734  NAU   N   N     0  -0.455   3.8949  -1.8317  -0.2039
 734  NAV   N   N     0  -0.442  -3.5368   1.4837   1.3950
 734  OAW   O   O     0  -0.344   1.0632   1.1777  -1.9729
 734  OAX   O   OH1   0  -0.648  -0.9266   1.9420   1.4258
 734  CLAY  CL  CL    0  -0.072  -2.8656  -2.9387  -1.1594
 734  HAA   H   HCR6  0   0.287   5.5065   0.4154   2.4654
 734  HAD   H   HCR6  0   0.262  -0.2927  -1.9332  -0.7993
 734  HAH   H   HCR6  0   0.270  -5.0957  -1.6535  -0.2498
 734  HAI   H   HCR6  0   0.261  -6.5090   0.0516   0.8436
 734  HAJ   H   HCR6  0   0.287  -5.4391   2.0418   1.8832
 734  HAK   H   HCR6  0   0.243   6.8612  -1.3473   1.2977
 734  HAM   H   HCH1  0   0.318   1.2264   0.6637   1.2871
 734  HAN   H   HCR6  0   0.222   5.7194  -2.7381  -0.4150
 734  HAP   H   HCR6  0   0.263   3.1424   0.6961   1.8953
 734  HAQ   H   HCR5  0   0.259   2.1542   3.0814   0.4293
 734  HAR   H   HCR5  0   0.234   2.3103   4.1838  -2.0792
 734  HAS   H   HCR5  0   0.303   1.3009   2.2545  -3.7273
 734  HNAT  H   HNH1  0   0.367   1.6880  -1.3532  -0.8186
 734  HOAX  H   HOH1  0   0.479  -1.7122   2.3979   1.7740

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
 734  CAP   CAA   aromatic  1.381  0.020  1.381
 734  CAA   CAK   aromatic  1.390  0.020  1.390
 734  CAA   HAA   single    0.930  0.020  1.080
 734  CAC   CAB   aromatic  1.376  0.020  1.376
 734  CAB   CAL   aromatic  1.420  0.020  1.420
 734  CAB   OAX   single    1.334  0.020  1.334
 734  CAD   CAC   aromatic  1.409  0.020  1.409
 734  CAM   CAC   single    1.517  0.020  1.517
 734  CAD   CAE   aromatic  1.368  0.020  1.368
 734  CAD   HAD   single    0.930  0.020  1.080
 734  CLAY  CAE   single    1.733  0.020  1.733
 734  CAE   CAG   aromatic  1.412  0.020  1.412
 734  OAW   CAF   aromatic  1.351  0.020  1.351
 734  CAM   CAF   single    1.496  0.020  1.496
 734  CAF   CAQ   aromatic  1.353  0.020  1.353
 734  CAG   CAH   aromatic  1.412  0.020  1.412
 734  CAG   CAL   aromatic  1.411  0.020  1.411
 734  CAH   CAI   aromatic  1.367  0.020  1.367
 734  CAH   HAH   single    0.930  0.020  1.080
 734  CAI   CAJ   aromatic  1.410  0.020  1.410
 734  CAI   HAI   single    0.930  0.020  1.080
 734  NAV   CAJ   aromatic  1.306  0.020  1.306
 734  CAJ   HAJ   single    0.930  0.020  1.080
 734  CAK   CAN   aromatic  1.383  0.020  1.383
 734  CAK   HAK   single    0.930  0.020  1.080
 734  CAL   NAV   aromatic  1.349  0.020  1.349
 734  NAT   CAM   single    1.446  0.020  1.446
 734  CAM   HAM   single    0.970  0.020  1.090
 734  NAU   CAN   aromatic  1.327  0.020  1.327
 734  CAN   HAN   single    0.930  0.020  1.080
 734  CAP   CAO   aromatic  1.403  0.020  1.403
 734  NAT   CAO   single    1.376  0.020  1.376
 734  CAO   NAU   aromatic  1.332  0.020  1.332
 734  CAP   HAP   single    0.930  0.020  1.080
 734  CAR   CAQ   aromatic  1.430  0.020  1.430
 734  CAQ   HAQ   single    0.930  0.020  1.080
 734  CAS   CAR   aromatic  1.353  0.020  1.353
 734  CAR   HAR   single    0.930  0.020  1.080
 734  OAW   CAS   aromatic  1.350  0.020  1.350
 734  CAS   HAS   single    0.930  0.020  1.080
 734  NAT   HNAT  single    0.890  0.020  1.040
 734  OAX   HOAX  single    0.850  0.020  0.980

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
 734  HAA   CAA  CAP  119.50  3.000
 734  HAA   CAA  CAK  120.52  3.000
 734  CAP   CAA  CAK  119.97  3.000
 734  OAX   CAB  CAL  118.62  3.000
 734  OAX   CAB  CAC  120.92  3.000
 734  CAL   CAB  CAC  120.46  3.000
 734  CAM   CAC  CAD  122.91  3.000
 734  CAM   CAC  CAB  118.49  3.000
 734  CAD   CAC  CAB  118.60  3.000
 734  HAD   CAD  CAE  118.15  3.000
 734  HAD   CAD  CAC  120.13  3.000
 734  CAE   CAD  CAC  121.72  3.000
 734  CLAY  CAE  CAG  119.51  3.000
 734  CAG   CAE  CAD  121.08  3.000
 734  CLAY  CAE  CAD  119.41  3.000
 734  OAW   CAF  CAQ  109.97  3.000
 734  CAQ   CAF  CAM  133.09  3.000
 734  OAW   CAF  CAM  116.91  3.000
 734  CAL   CAG  CAH  116.64  3.000
 734  CAL   CAG  CAE  117.47  3.000
 734  CAH   CAG  CAE  125.89  3.000
 734  HAH   CAH  CAI  120.34  3.000
 734  HAH   CAH  CAG  120.32  3.000
 734  CAI   CAH  CAG  119.34  3.000
 734  HAI   CAI  CAJ  119.72  3.000
 734  HAI   CAI  CAH  121.01  3.000
 734  CAJ   CAI  CAH  119.27  3.000
 734  HAJ   CAJ  NAV  117.10  3.000
 734  HAJ   CAJ  CAI  120.00  3.000
 734  NAV   CAJ  CAI  122.91  3.000
 734  HAK   CAK  CAN  120.95  3.000
 734  HAK   CAK  CAA  121.90  3.000
 734  CAN   CAK  CAA  117.15  3.000
 734  NAV   CAL  CAG  123.33  3.000
 734  NAV   CAL  CAB  116.00  3.000
 734  CAG   CAL  CAB  120.67  3.000
 734  HAM   CAM  NAT  107.97  3.000
 734  HAM   CAM  CAF  106.74  3.000
 734  NAT   CAM  CAF  112.37  3.000
 734  HAM   CAM  CAC  106.74  3.000
 734  NAT   CAM  CAC  112.03  3.000
 734  CAF   CAM  CAC  110.65  3.000
 734  HAN   CAN  NAU  115.91  3.000
 734  HAN   CAN  CAK  120.18  3.000
 734  NAU   CAN  CAK  123.90  3.000
 734  NAU   CAO  NAT  114.76  3.000
 734  NAU   CAO  CAP  121.73  3.000
 734  NAT   CAO  CAP  123.48  3.000
 734  HAP   CAP  CAO  122.01  3.000
 734  HAP   CAP  CAA  119.64  3.000
 734  CAO   CAP  CAA  118.35  3.000
 734  HAQ   CAQ  CAR  127.59  3.000
 734  HAQ   CAQ  CAF  126.17  3.000
 734  CAR   CAQ  CAF  106.24  3.000
 734  HAR   CAR  CAS  126.49  3.000
 734  HAR   CAR  CAQ  127.57  3.000
 734  CAS   CAR  CAQ  105.94  3.000
 734  HAS   CAS  OAW  116.72  3.000
 734  HAS   CAS  CAR  133.07  3.000
 734  OAW   CAS  CAR  110.22  3.000
 734  HNAT  NAT  CAO  111.31  3.000
 734  HNAT  NAT  CAM  115.58  3.000
 734  CAO   NAT  CAM  121.98  3.000
 734  CAO   NAU  CAN  118.89  3.000
 734  CAL   NAV  CAJ  118.52  3.000
 734  CAS   OAW  CAF  107.63  3.000
 734  HOAX  OAX  CAB  107.02  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
 734  CONST_01  NAU   CAO  CAP  CAA    0.00  0.0  0
 734  CONST_02  NAU   CAN  CAK  CAA    0.00  0.0  0
 734  CONST_03  CAE   CAD  CAC  CAB    0.00  0.0  0
 734  CONST_04  CAE   CAG  CAL  CAB    0.00  0.0  0
 734  CONST_05  CAH   CAG  CAL  CAB  180.00  0.0  0
 734  CONST_06  CAJ   NAV  CAL  CAB  180.00  0.0  0
 734  CONST_07  CAG   CAL  CAB  CAC    0.00  0.0  0
 734  CONST_08  NAV   CAL  CAB  CAC  180.00  0.0  0
 734  CONST_09  CAG   CAE  CAD  CAC    0.00  0.0  0
 734  CONST_10  CAL   CAB  CAC  CAD    0.00  0.0  0
 734  CONST_11  CAH   CAG  CAE  CAD  180.00  0.0  0
 734  CONST_12  CAL   CAG  CAE  CAD    0.00  0.0  0
 734  CONST_13  CAI   CAH  CAG  CAE  180.00  0.0  0
 734  CONST_14  NAV   CAL  CAG  CAE  180.00  0.0  0
 734  CONST_15  CAR   CAS  OAW  CAF    0.00  0.0  0
 734  CONST_16  CAS   CAR  CAQ  CAF    0.00  0.0  0
 734  CONST_17  CAJ   CAI  CAH  CAG    0.00  0.0  0
 734  CONST_18  CAJ   NAV  CAL  CAG    0.00  0.0  0
 734  CONST_19  NAV   CAL  CAG  CAH    0.00  0.0  0
 734  CONST_20  NAV   CAJ  CAI  CAH    0.00  0.0  0
 734  CONST_21  CAL   CAG  CAH  CAI    0.00  0.0  0
 734  CONST_22  CAL   NAV  CAJ  CAI    0.00  0.0  0
 734  CONST_23  CAO   CAP  CAA  CAK    0.00  0.0  0
 734  CONST_24  CAO   NAU  CAN  CAK    0.00  0.0  0
 734  CONST_25  CAP   CAA  CAK  CAN    0.00  0.0  0
 734  CONST_26  CAP   CAO  NAU  CAN    0.00  0.0  0
 734  CONST_27  CAS   OAW  CAF  CAQ    0.00  0.0  0
 734  CONST_28  OAW   CAS  CAR  CAQ    0.00  0.0  0
 734  CONST_29  OAW   CAF  CAQ  CAR    0.00  0.0  0
 734  CONST_30  NAT   CAO  CAP  CAA  180.00  0.0  0
 734  CONST_31  CLAY  CAE  CAD  CAC  180.00  0.0  0
 734  CONST_32  OAX   CAB  CAC  CAD  180.00  0.0  0
 734  CONST_33  CAM   CAC  CAD  CAE  180.00  0.0  0
 734  CONST_34  OAX   CAB  CAL  CAG  180.00  0.0  0
 734  CONST_35  CLAY  CAE  CAG  CAH    0.00  0.0  0
 734  CONST_36  CAM   CAC  CAB  CAL  180.00  0.0  0
 734  CONST_37  CLAY  CAE  CAG  CAL  180.00  0.0  0
 734  CONST_38  CAS   OAW  CAF  CAM  180.00  0.0  0
 734  CONST_39  CAR   CAQ  CAF  CAM  180.00  0.0  0
 734  CONST_40  NAT   CAO  NAU  CAN  180.00  0.0  0
 734  CONST_41  OAX   CAB  CAL  NAV    0.00  0.0  0
 734  CONST_42  HAN   CAN  CAK  CAA  180.00  0.0  0
 734  CONST_43  HAD   CAD  CAC  CAB  180.00  0.0  0
 734  CONST_44  HAH   CAH  CAG  CAE    0.00  0.0  0
 734  CONST_45  HAS   CAS  OAW  CAF  180.00  0.0  0
 734  CONST_46  HAR   CAR  CAQ  CAF  180.00  0.0  0
 734  CONST_47  HAI   CAI  CAH  CAG  180.00  0.0  0
 734  CONST_48  HAJ   CAJ  CAI  CAH  180.00  0.0  0
 734  CONST_49  HAP   CAP  CAA  CAK  180.00  0.0  0
 734  CONST_50  HAA   CAA  CAK  CAN  180.00  0.0  0
 734  CONST_51  HAK   CAK  CAA  CAP  180.00  0.0  0
 734  CONST_52  HAQ   CAQ  CAR  CAS  180.00  0.0  0

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
 734  chir_01  CAM  CAC  CAF  NAT  positiv

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
 734  plan-1  CAF   0.020
 734  plan-1  CAM   0.020
 734  plan-1  CAQ   0.020
 734  plan-1  CAR   0.020
 734  plan-1  CAS   0.020
 734  plan-1  OAW   0.020
 734  plan-1  HAQ   0.020
 734  plan-1  HAR   0.020
 734  plan-1  HAS   0.020
 734  plan-2  CAA   0.020
 734  plan-2  CAK   0.020
 734  plan-2  CAN   0.020
 734  plan-2  CAO   0.020
 734  plan-2  CAP   0.020
 734  plan-2  NAT   0.020
 734  plan-2  NAU   0.020
 734  plan-2  HAA   0.020
 734  plan-2  HAK   0.020
 734  plan-2  HAN   0.020
 734  plan-2  HAP   0.020
 734  plan-3  CAB   0.020
 734  plan-3  CAC   0.020
 734  plan-3  CAD   0.020
 734  plan-3  CAE   0.020
 734  plan-3  CAG   0.020
 734  plan-3  CAH   0.020
 734  plan-3  CAI   0.020
 734  plan-3  CAJ   0.020
 734  plan-3  CAL   0.020
 734  plan-3  CAM   0.020
 734  plan-3  NAV   0.020
 734  plan-3  OAX   0.020
 734  plan-3  CLAY  0.020
 734  plan-3  HAD   0.020
 734  plan-3  HAH   0.020
 734  plan-3  HAI   0.020
 734  plan-3  HAJ   0.020
 734  plan-4  CAM   0.020
 734  plan-4  CAO   0.020
 734  plan-4  NAT   0.020
 734  plan-4  HNAT  0.020

