# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 21:52:15 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 7-(pyridin-2-ylmethyl)quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cc2ccccn2)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
 ZIN  ZIN  7-(pyridin-2-ylmethyl)quinolin-8-ol  ligand  30  18  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZIN
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
 ZIN  CAA   C  CR6   0   0.007   0.1283   0.6457   0.8286
 ZIN  CAB   C  CR6   0   0.282  -0.7841  -0.3715   0.9804
 ZIN  CAC   C  CH2   0  -0.580   1.4956   0.5942   1.4528
 ZIN  CAD   C  CR66  0   0.138  -2.0618  -0.2841   0.3580
 ZIN  CAF   C  CR16  0  -0.278  -0.2283   1.7603   0.0344
 ZIN  NAG   N  N     0  -0.467  -2.9044  -1.3178   0.5658
 ZIN  CAH   C  CR6   0   0.270   2.5481   0.1853   0.4535
 ZIN  NAI   N  N     0  -0.401   2.3919  -0.9957  -0.1390
 ZIN  CAJ   C  CR66  0   0.075  -2.3949   0.8405  -0.4262
 ZIN  CAK   C  CR16  0  -0.336  -1.4447   1.8730  -0.5808
 ZIN  OAM   O  OH1   0  -0.619  -0.5132  -1.4546   1.7193
 ZIN  CAT   C  CR16  0  -0.061  -4.0878  -1.2766   0.0125
 ZIN  CAU   C  CR16  0  -0.081   3.2986  -1.3844  -1.0254
 ZIN  CAV   C  CR16  0  -0.357   3.6253   1.0181   0.1681
 ZIN  CAW   C  CR16  0  -0.183  -3.6815   0.8494  -1.0077
 ZIN  CAY   C  CR16  0  -0.338  -4.5259  -0.2046  -0.7910
 ZIN  CAZ   C  CR16  0  -0.331   4.4063  -0.6250  -1.3753
 ZIN  CBA   C  CR16  0  -0.148   4.5686   0.6065  -0.7613
 ZIN  HAC   H  HCH2  0   0.270   1.7483   1.5762   1.8576
 ZIN  HACA  H  HCH2  0   0.275   1.5124  -0.1027   2.2930
 ZIN  HAF   H  HCR6  0   0.254   0.5009   2.5539  -0.0815
 ZIN  HAK   H  HCR6  0   0.255  -1.6874   2.7420  -1.1789
 ZIN  HOAM  H  HOH1  0   0.467  -1.3088  -2.0129   1.7081
 ZIN  HAT   H  HCR6  0   0.270  -4.7470  -2.1178   0.1956
 ZIN  HAU   H  HCR6  0   0.260   3.1375  -2.3540  -1.4848
 ZIN  HAV   H  HCR6  0   0.266   3.7186   1.9745   0.6657
 ZIN  HAW   H  HCR6  0   0.275  -3.9875   1.6905  -1.6178
 ZIN  HAY   H  HCR6  0   0.274  -5.5170  -0.2293  -1.2221
 ZIN  HAZ   H  HCR6  0   0.268   5.1137  -0.9919  -2.1061
 ZIN  HBA   H  HCR6  0   0.272   5.4129   1.2392  -1.0024

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
 ZIN  CAC  CAA   single    1.504  0.020  1.504
 ZIN  CAF  CAA   aromatic  1.414  0.020  1.414
 ZIN  CAA  CAB   aromatic  1.375  0.020  1.375
 ZIN  CAB  OAM   single    1.339  0.020  1.339
 ZIN  CAB  CAD   aromatic  1.424  0.020  1.424
 ZIN  CAH  CAC   single    1.508  0.020  1.508
 ZIN  CAC  HAC   single    0.970  0.020  1.090
 ZIN  CAC  HACA  single    0.970  0.020  1.090
 ZIN  CAJ  CAD   aromatic  1.411  0.020  1.411
 ZIN  CAD  NAG   aromatic  1.350  0.020  1.350
 ZIN  CAF  CAK   aromatic  1.368  0.020  1.368
 ZIN  CAF  HAF   single    0.930  0.020  1.080
 ZIN  NAG  CAT   aromatic  1.307  0.020  1.307
 ZIN  NAI  CAH   aromatic  1.331  0.020  1.331
 ZIN  CAV  CAH   aromatic  1.391  0.020  1.391
 ZIN  CAU  NAI   aromatic  1.326  0.020  1.326
 ZIN  CAK  CAJ   aromatic  1.412  0.020  1.412
 ZIN  CAJ  CAW   aromatic  1.412  0.020  1.412
 ZIN  CAK  HAK   single    0.930  0.020  1.080
 ZIN  OAM  HOAM  single    0.850  0.020  0.980
 ZIN  CAY  CAT   aromatic  1.410  0.020  1.410
 ZIN  CAT  HAT   single    0.930  0.020  1.080
 ZIN  CAZ  CAU   aromatic  1.388  0.020  1.388
 ZIN  CAU  HAU   single    0.930  0.020  1.080
 ZIN  CBA  CAV   aromatic  1.387  0.020  1.387
 ZIN  CAV  HAV   single    0.930  0.020  1.080
 ZIN  CAW  CAY   aromatic  1.368  0.020  1.368
 ZIN  CAW  HAW   single    0.930  0.020  1.080
 ZIN  CAY  HAY   single    0.930  0.020  1.080
 ZIN  CAZ  CBA   aromatic  1.386  0.020  1.386
 ZIN  CAZ  HAZ   single    0.930  0.020  1.080
 ZIN  CBA  HBA   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
 ZIN  CAF   CAA  CAC  119.30  3.000
 ZIN  CAF   CAA  CAB  118.53  3.000
 ZIN  CAC   CAA  CAB  122.15  3.000
 ZIN  OAM   CAB  CAD  118.19  3.000
 ZIN  CAD   CAB  CAA  120.12  3.000
 ZIN  OAM   CAB  CAA  121.68  3.000
 ZIN  HACA  CAC  HAC  106.58  3.000
 ZIN  HACA  CAC  CAH  109.04  3.000
 ZIN  HAC   CAC  CAH  109.15  3.000
 ZIN  HACA  CAC  CAA  110.81  3.000
 ZIN  HAC   CAC  CAA  109.48  3.000
 ZIN  CAH   CAC  CAA  111.64  3.000
 ZIN  CAJ   CAD  NAG  123.27  3.000
 ZIN  NAG   CAD  CAB  116.48  3.000
 ZIN  CAJ   CAD  CAB  120.25  3.000
 ZIN  HAF   CAF  CAK  119.32  3.000
 ZIN  HAF   CAF  CAA  117.87  3.000
 ZIN  CAK   CAF  CAA  122.81  3.000
 ZIN  CAT   NAG  CAD  118.42  3.000
 ZIN  CAV   CAH  NAI  122.07  3.000
 ZIN  CAV   CAH  CAC  120.94  3.000
 ZIN  NAI   CAH  CAC  116.99  3.000
 ZIN  CAU   NAI  CAH  118.52  3.000
 ZIN  CAW   CAJ  CAK  124.31  3.000
 ZIN  CAW   CAJ  CAD  116.69  3.000
 ZIN  CAK   CAJ  CAD  119.01  3.000
 ZIN  HAK   CAK  CAJ  119.78  3.000
 ZIN  HAK   CAK  CAF  120.94  3.000
 ZIN  CAJ   CAK  CAF  119.28  3.000
 ZIN  HOAM  OAM  CAB  107.02  3.000
 ZIN  HAT   CAT  CAY  119.82  3.000
 ZIN  HAT   CAT  NAG  117.04  3.000
 ZIN  CAY   CAT  NAG  123.14  3.000
 ZIN  HAU   CAU  CAZ  120.05  3.000
 ZIN  HAU   CAU  NAI  116.32  3.000
 ZIN  CAZ   CAU  NAI  123.63  3.000
 ZIN  HAV   CAV  CBA  120.79  3.000
 ZIN  HAV   CAV  CAH  120.10  3.000
 ZIN  CBA   CAV  CAH  119.11  3.000
 ZIN  HAW   CAW  CAY  120.87  3.000
 ZIN  HAW   CAW  CAJ  119.62  3.000
 ZIN  CAY   CAW  CAJ  119.50  3.000
 ZIN  HAY   CAY  CAW  121.36  3.000
 ZIN  HAY   CAY  CAT  119.66  3.000
 ZIN  CAW   CAY  CAT  118.98  3.000
 ZIN  HAZ   CAZ  CBA  121.64  3.000
 ZIN  HAZ   CAZ  CAU  120.46  3.000
 ZIN  CBA   CAZ  CAU  117.91  3.000
 ZIN  HBA   CBA  CAZ  120.81  3.000
 ZIN  HBA   CBA  CAV  120.43  3.000
 ZIN  CAZ   CBA  CAV  118.76  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
 ZIN  CONST_01  CAJ  CAK  CAF  CAA    0.00   0.0  0
 ZIN  CONST_02  CAJ  CAD  CAB  CAA    0.00   0.0  0
 ZIN  CONST_03  NAG  CAD  CAB  CAA  180.00   0.0  0
 ZIN  CONST_04  CAK  CAF  CAA  CAB    0.00   0.0  0
 ZIN  CONST_05  CAK  CAJ  CAD  CAB    0.00   0.0  0
 ZIN  CONST_06  CAW  CAJ  CAD  CAB  180.00   0.0  0
 ZIN  CONST_07  CAT  NAG  CAD  CAB  180.00   0.0  0
 ZIN  CONST_08  CAF  CAA  CAB  CAD    0.00   0.0  0
 ZIN  CONST_09  CAF  CAK  CAJ  CAD    0.00   0.0  0
 ZIN  CONST_10  CAY  CAW  CAJ  CAD    0.00   0.0  0
 ZIN  CONST_11  CAY  CAT  NAG  CAD    0.00   0.0  0
 ZIN  CONST_12  CAW  CAJ  CAK  CAF  180.00   0.0  0
 ZIN  CONST_13  CAK  CAJ  CAD  NAG  180.00   0.0  0
 ZIN  CONST_14  CAW  CAJ  CAD  NAG    0.00   0.0  0
 ZIN  CONST_15  CAW  CAY  CAT  NAG    0.00   0.0  0
 ZIN  CONST_16  CAZ  CAU  NAI  CAH    0.00   0.0  0
 ZIN  CONST_17  CAZ  CBA  CAV  CAH    0.00   0.0  0
 ZIN  CONST_18  CBA  CAV  CAH  NAI    0.00   0.0  0
 ZIN  CONST_19  CBA  CAZ  CAU  NAI    0.00   0.0  0
 ZIN  CONST_20  CAT  NAG  CAD  CAJ    0.00   0.0  0
 ZIN  CONST_21  CAT  CAY  CAW  CAJ    0.00   0.0  0
 ZIN  CONST_22  CAY  CAW  CAJ  CAK  180.00   0.0  0
 ZIN  CONST_23  CAV  CAH  NAI  CAU    0.00   0.0  0
 ZIN  CONST_24  CAV  CBA  CAZ  CAU    0.00   0.0  0
 ZIN  CONST_25  CAK  CAF  CAA  CAC  180.00   0.0  0
 ZIN  CONST_26  CAD  CAB  CAA  CAC  180.00   0.0  0
 ZIN  CONST_27  CAU  NAI  CAH  CAC  180.00   0.0  0
 ZIN  CONST_28  CBA  CAV  CAH  CAC  180.00   0.0  0
 ZIN  CONST_29  OAM  CAB  CAA  CAF  180.00   0.0  0
 ZIN  CONST_30  OAM  CAB  CAD  NAG    0.00   0.0  0
 ZIN  CONST_31  OAM  CAB  CAD  CAJ  180.00   0.0  0
 ZIN  CONST_32  HAK  CAK  CAF  CAA  180.00   0.0  0
 ZIN  CONST_33  HAF  CAF  CAA  CAB  180.00   0.0  0
 ZIN  CONST_34  HAW  CAW  CAJ  CAD  180.00   0.0  0
 ZIN  CONST_35  HAT  CAT  NAG  CAD  180.00   0.0  0
 ZIN  CONST_36  HAY  CAY  CAT  NAG  180.00   0.0  0
 ZIN  CONST_37  HAU  CAU  NAI  CAH  180.00   0.0  0
 ZIN  CONST_38  HBA  CBA  CAV  CAH  180.00   0.0  0
 ZIN  CONST_39  HAV  CAV  CAH  NAI  180.00   0.0  0
 ZIN  CONST_40  HAZ  CAZ  CAU  NAI  180.00   0.0  0
 ZIN  Var_01    NAI  CAH  CAC  CAA  -58.84  30.0  2
 ZIN  Var_02    CAH  CAC  CAA  CAB  100.21  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
 ZIN  plan-1  CAC  0.020
 ZIN  plan-1  CAH  0.020
 ZIN  plan-1  NAI  0.020
 ZIN  plan-1  CAU  0.020
 ZIN  plan-1  CAV  0.020
 ZIN  plan-1  CAZ  0.020
 ZIN  plan-1  CBA  0.020
 ZIN  plan-1  HAU  0.020
 ZIN  plan-1  HAV  0.020
 ZIN  plan-1  HAZ  0.020
 ZIN  plan-1  HBA  0.020
 ZIN  plan-2  CAA  0.020
 ZIN  plan-2  CAB  0.020
 ZIN  plan-2  CAC  0.020
 ZIN  plan-2  CAD  0.020
 ZIN  plan-2  CAF  0.020
 ZIN  plan-2  NAG  0.020
 ZIN  plan-2  CAJ  0.020
 ZIN  plan-2  CAK  0.020
 ZIN  plan-2  OAM  0.020
 ZIN  plan-2  CAT  0.020
 ZIN  plan-2  CAW  0.020
 ZIN  plan-2  CAY  0.020
 ZIN  plan-2  HAF  0.020
 ZIN  plan-2  HAK  0.020
 ZIN  plan-2  HAT  0.020
 ZIN  plan-2  HAW  0.020
 ZIN  plan-2  HAY  0.020

