# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:13:06 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 7-(2-fluorobenzyl)quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cc2ccccc2F)ccc3cccnc13
#
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
 XV1  XV1  7-(2-fluorobenzyl)quinolin-8-ol  ligand  31  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XV1
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
 XV1  CAA   C  CR6   0   0.004   0.0215  -0.4881   0.8475
 XV1  CAB   C  CH2   0  -0.567  -1.3401  -0.3669   1.4856
 XV1  CAC   C  CR6   0   0.280   0.9959   0.4696   1.0019
 XV1  CAD   C  CR6   0  -0.071  -2.4466  -0.3771   0.4652
 XV1  CAE   C  CR66  0   0.141   2.2653   0.3068   0.3766
 XV1  CAF   C  CR16  0  -0.278   0.3133  -1.6248   0.0571
 XV1  NAG   N  N     0  -0.467   3.1665   1.2904   0.5797
 XV1  CAH   C  CR16  0  -0.306  -3.3520  -1.4291   0.3674
 XV1  CAI   C  CR66  0   0.073   2.5303  -0.8356  -0.4072
 XV1  CAJ   C  CR16  0  -0.334   1.5208  -1.8114  -0.5562
 XV1  OAK   O  OH1   0  -0.621   0.7923   1.5672   1.7421
 XV1  CAL   C  CR6   0   0.534  -2.5944   0.6637  -0.4411
 XV1  CAM   C  CR16  0  -0.062   4.3435   1.1805   0.0216
 XV1  CAN   C  CR16  0  -0.255  -4.3562  -1.4349  -0.5929
 XV1  CAO   C  CR16  0  -0.182   3.8113  -0.9197  -0.9939
 XV1  CAP   C  CR16  0  -0.401  -3.5807   0.6909  -1.4058
 XV1  CAQ   C  CR16  0  -0.338   4.7160   0.0844  -0.7821
 XV1  CAR   C  CR16  0  -0.255  -4.4701  -0.3740  -1.4793
 XV1  FAS   F  F     0  -0.310  -1.7342   1.6944  -0.3714
 XV1  HAB   H  HCH2  0   0.276  -1.4927  -1.2073   2.1669
 XV1  HABA  H  HCH2  0   0.276  -1.4009   0.5326   2.0982
 XV1  HAF   H  HCR6  0   0.256  -0.4604  -2.3745  -0.0614
 XV1  HAH   H  HCR6  0   0.262  -3.2651  -2.2581   1.0593
 XV1  HAJ   H  HCR6  0   0.255   1.7110  -2.6942  -1.1529
 XV1  HOAK  H  HOH1  0   0.468   1.6132   2.0870   1.7152
 XV1  HAM   H  HCR6  0   0.270   5.0510   1.9822   0.2016
 XV1  HAN   H  HCR6  0   0.260  -5.0456  -2.2666  -0.6468
 XV1  HAO   H  HCR6  0   0.275   4.0651  -1.7773  -1.6049
 XV1  HAP   H  HCR6  0   0.277  -3.6529   1.5297  -2.0858
 XV1  HAQ   H  HCR6  0   0.274   5.7051   0.0520  -1.2174
 XV1  HAR   H  HCR6  0   0.266  -5.2486  -0.3685  -2.2301

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
 XV1  CAA  CAB   single    1.509  0.020  1.509
 XV1  CAA  CAC   aromatic  1.375  0.020  1.375
 XV1  CAA  CAF   aromatic  1.415  0.020  1.415
 XV1  CAB  CAD   single    1.505  0.020  1.505
 XV1  CAC  CAE   aromatic  1.424  0.020  1.424
 XV1  CAC  OAK   single    1.339  0.020  1.339
 XV1  CAD  CAH   aromatic  1.391  0.020  1.391
 XV1  CAD  CAL   aromatic  1.388  0.020  1.388
 XV1  CAE  NAG   aromatic  1.349  0.020  1.349
 XV1  CAE  CAI   aromatic  1.411  0.020  1.411
 XV1  CAF  CAJ   aromatic  1.367  0.020  1.367
 XV1  NAG  CAM   aromatic  1.307  0.020  1.307
 XV1  CAH  CAN   aromatic  1.389  0.020  1.389
 XV1  CAI  CAJ   aromatic  1.412  0.020  1.412
 XV1  CAI  CAO   aromatic  1.411  0.020  1.411
 XV1  CAL  CAP   aromatic  1.380  0.020  1.380
 XV1  CAL  FAS   single    1.344  0.020  1.344
 XV1  CAM  CAQ   aromatic  1.409  0.020  1.409
 XV1  CAN  CAR   aromatic  1.387  0.020  1.387
 XV1  CAO  CAQ   aromatic  1.368  0.020  1.368
 XV1  CAP  CAR   aromatic  1.389  0.020  1.389
 XV1  CAB  HAB   single    0.970  0.020  1.090
 XV1  CAB  HABA  single    0.970  0.020  1.090
 XV1  CAF  HAF   single    0.930  0.020  1.080
 XV1  CAH  HAH   single    0.930  0.020  1.080
 XV1  CAJ  HAJ   single    0.930  0.020  1.080
 XV1  OAK  HOAK  single    0.850  0.020  0.980
 XV1  CAM  HAM   single    0.930  0.020  1.080
 XV1  CAN  HAN   single    0.930  0.020  1.080
 XV1  CAO  HAO   single    0.930  0.020  1.080
 XV1  CAP  HAP   single    0.930  0.020  1.080
 XV1  CAQ  HAQ   single    0.930  0.020  1.080
 XV1  CAR  HAR   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
 XV1  CAF   CAA  CAC  118.43  3.000
 XV1  CAF   CAA  CAB  119.14  3.000
 XV1  CAC   CAA  CAB  122.43  3.000
 XV1  HABA  CAB  HAB  106.05  3.000
 XV1  HABA  CAB  CAD  110.22  3.000
 XV1  HAB   CAB  CAD  108.35  3.000
 XV1  HABA  CAB  CAA  110.75  3.000
 XV1  HAB   CAB  CAA  109.15  3.000
 XV1  CAD   CAB  CAA  112.10  3.000
 XV1  OAK   CAC  CAE  118.14  3.000
 XV1  OAK   CAC  CAA  121.68  3.000
 XV1  CAE   CAC  CAA  120.18  3.000
 XV1  CAL   CAD  CAH  116.86  3.000
 XV1  CAL   CAD  CAB  121.05  3.000
 XV1  CAH   CAD  CAB  122.08  3.000
 XV1  CAI   CAE  NAG  123.26  3.000
 XV1  CAI   CAE  CAC  120.26  3.000
 XV1  NAG   CAE  CAC  116.48  3.000
 XV1  HAF   CAF  CAJ  119.14  3.000
 XV1  HAF   CAF  CAA  118.01  3.000
 XV1  CAJ   CAF  CAA  122.85  3.000
 XV1  CAM   NAG  CAE  118.41  3.000
 XV1  HAH   CAH  CAN  119.75  3.000
 XV1  HAH   CAH  CAD  118.78  3.000
 XV1  CAN   CAH  CAD  121.47  3.000
 XV1  CAO   CAI  CAJ  124.32  3.000
 XV1  CAO   CAI  CAE  116.73  3.000
 XV1  CAJ   CAI  CAE  118.95  3.000
 XV1  HAJ   CAJ  CAI  119.75  3.000
 XV1  HAJ   CAJ  CAF  120.93  3.000
 XV1  CAI   CAJ  CAF  119.32  3.000
 XV1  HOAK  OAK  CAC  107.13  3.000
 XV1  FAS   CAL  CAP  118.59  3.000
 XV1  FAS   CAL  CAD  118.23  3.000
 XV1  CAP   CAL  CAD  123.18  3.000
 XV1  HAM   CAM  CAQ  119.82  3.000
 XV1  HAM   CAM  NAG  117.03  3.000
 XV1  CAQ   CAM  NAG  123.15  3.000
 XV1  HAN   CAN  CAR  120.26  3.000
 XV1  HAN   CAN  CAH  119.88  3.000
 XV1  CAR   CAN  CAH  119.85  3.000
 XV1  HAO   CAO  CAQ  120.90  3.000
 XV1  HAO   CAO  CAI  119.63  3.000
 XV1  CAQ   CAO  CAI  119.48  3.000
 XV1  HAP   CAP  CAR  121.21  3.000
 XV1  HAP   CAP  CAL  120.14  3.000
 XV1  CAR   CAP  CAL  118.64  3.000
 XV1  HAQ   CAQ  CAO  121.38  3.000
 XV1  HAQ   CAQ  CAM  119.65  3.000
 XV1  CAO   CAQ  CAM  118.97  3.000
 XV1  HAR   CAR  CAP  119.57  3.000
 XV1  HAR   CAR  CAN  120.44  3.000
 XV1  CAP   CAR  CAN  119.99  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
 XV1  CONST_01  NAG  CAE  CAC  CAA  180.00   0.0  0
 XV1  CONST_02  CAI  CAE  CAC  CAA    0.00   0.0  0
 XV1  CONST_03  CAI  CAJ  CAF  CAA    0.00   0.0  0
 XV1  CONST_04  CAJ  CAF  CAA  CAC    0.00   0.0  0
 XV1  CONST_05  CAM  NAG  CAE  CAC  180.00   0.0  0
 XV1  CONST_06  CAJ  CAI  CAE  CAC    0.00   0.0  0
 XV1  CONST_07  CAO  CAI  CAE  CAC  180.00   0.0  0
 XV1  CONST_08  CAR  CAN  CAH  CAD    0.00   0.0  0
 XV1  CONST_09  CAR  CAP  CAL  CAD    0.00   0.0  0
 XV1  CONST_10  CAF  CAA  CAC  CAE    0.00   0.0  0
 XV1  CONST_11  CAQ  CAM  NAG  CAE    0.00   0.0  0
 XV1  CONST_12  CAF  CAJ  CAI  CAE    0.00   0.0  0
 XV1  CONST_13  CAQ  CAO  CAI  CAE    0.00   0.0  0
 XV1  CONST_14  CAO  CAI  CAJ  CAF  180.00   0.0  0
 XV1  CONST_15  CAJ  CAI  CAE  NAG  180.00   0.0  0
 XV1  CONST_16  CAO  CAI  CAE  NAG    0.00   0.0  0
 XV1  CONST_17  CAO  CAQ  CAM  NAG    0.00   0.0  0
 XV1  CONST_18  CAP  CAL  CAD  CAH    0.00   0.0  0
 XV1  CONST_19  CAP  CAR  CAN  CAH    0.00   0.0  0
 XV1  CONST_20  CAM  NAG  CAE  CAI    0.00   0.0  0
 XV1  CONST_21  CAM  CAQ  CAO  CAI    0.00   0.0  0
 XV1  CONST_22  CAQ  CAO  CAI  CAJ  180.00   0.0  0
 XV1  CONST_23  CAN  CAH  CAD  CAL    0.00   0.0  0
 XV1  CONST_24  CAN  CAR  CAP  CAL    0.00   0.0  0
 XV1  CONST_25  CAE  CAC  CAA  CAB  180.00   0.0  0
 XV1  CONST_26  CAJ  CAF  CAA  CAB  180.00   0.0  0
 XV1  CONST_27  CAN  CAH  CAD  CAB  180.00   0.0  0
 XV1  CONST_28  CAP  CAL  CAD  CAB  180.00   0.0  0
 XV1  CONST_29  OAK  CAC  CAA  CAF  180.00   0.0  0
 XV1  CONST_30  OAK  CAC  CAE  NAG    0.00   0.0  0
 XV1  CONST_31  FAS  CAL  CAD  CAH  180.00   0.0  0
 XV1  CONST_32  OAK  CAC  CAE  CAI  180.00   0.0  0
 XV1  CONST_33  FAS  CAL  CAP  CAR  180.00   0.0  0
 XV1  CONST_34  HAJ  CAJ  CAF  CAA  180.00   0.0  0
 XV1  CONST_35  HAF  CAF  CAA  CAC  180.00   0.0  0
 XV1  CONST_36  HAN  CAN  CAH  CAD  180.00   0.0  0
 XV1  CONST_37  HAP  CAP  CAL  CAD  180.00   0.0  0
 XV1  CONST_38  HAM  CAM  NAG  CAE  180.00   0.0  0
 XV1  CONST_39  HAO  CAO  CAI  CAE  180.00   0.0  0
 XV1  CONST_40  HAQ  CAQ  CAM  NAG  180.00   0.0  0
 XV1  CONST_41  HAR  CAR  CAN  CAH  180.00   0.0  0
 XV1  CONST_42  HAH  CAH  CAD  CAL  180.00   0.0  0
 XV1  Var_01    CAH  CAD  CAB  CAA  112.23  30.0  2
 XV1  Var_02    CAD  CAB  CAA  CAC  120.77  30.0  2

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
 XV1  plan-1  CAB  0.020
 XV1  plan-1  CAD  0.020
 XV1  plan-1  CAH  0.020
 XV1  plan-1  CAL  0.020
 XV1  plan-1  CAN  0.020
 XV1  plan-1  CAP  0.020
 XV1  plan-1  CAR  0.020
 XV1  plan-1  FAS  0.020
 XV1  plan-1  HAH  0.020
 XV1  plan-1  HAN  0.020
 XV1  plan-1  HAP  0.020
 XV1  plan-1  HAR  0.020
 XV1  plan-2  CAA  0.020
 XV1  plan-2  CAB  0.020
 XV1  plan-2  CAC  0.020
 XV1  plan-2  CAE  0.020
 XV1  plan-2  CAF  0.020
 XV1  plan-2  NAG  0.020
 XV1  plan-2  CAI  0.020
 XV1  plan-2  CAJ  0.020
 XV1  plan-2  OAK  0.020
 XV1  plan-2  CAM  0.020
 XV1  plan-2  CAO  0.020
 XV1  plan-2  CAQ  0.020
 XV1  plan-2  HAF  0.020
 XV1  plan-2  HAJ  0.020
 XV1  plan-2  HAM  0.020
 XV1  plan-2  HAO  0.020
 XV1  plan-2  HAQ  0.020

