# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 17:50:32 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 7-(pyridin-3-ylmethyl)quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cc2cccnc2)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
 0IN  0IN  7-(pyridin-3-ylmethyl)quinolin-8-ol  ligand  30  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0IN
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
 0IN  CAE   C  CR6   0   0.007  -0.1035  -0.6667   1.0173
 0IN  CAF   C  CH2   0  -0.602  -1.4906  -0.5156   1.5841
 0IN  CAG   C  CR6   0   0.315   0.6497   0.4388   0.6918
 0IN  CAH   C  CR66  0   0.141   1.9446   0.2854   0.1270
 0IN  CAI   C  CR16  0  -0.316   0.4419  -1.9476   0.7791
 0IN  CAJ   C  CR6   0   0.062  -2.4824  -0.0864   0.5334
 0IN  NAK   N  N     0  -0.464   2.6176   1.4197  -0.1628
 0IN  NAL   N  N     0  -0.402  -3.7206  -0.6608  -1.4444
 0IN  CAM   C  CR66  0   0.075   2.4651  -1.0058  -0.1048
 0IN  CAN   C  CR16  0  -0.335   1.6853  -2.1308   0.2355
 0IN  OAO   O  OH1   0  -0.615   0.1781   1.6735   0.9020
 0IN  CAP   C  CR16  0  -0.093  -2.8685  -0.9658  -0.4756
 0IN  CAQ   C  CR16  0  -0.062   3.8098   1.3165  -0.6870
 0IN  CAR   C  CR16  0  -0.195  -3.0384   1.1854   0.5095
 0IN  CAS   C  CR16  0  -0.078  -4.2403   0.5625  -1.4523
 0IN  CAT   C  CR16  0  -0.183   3.7565  -1.0762  -0.6724
 0IN  CAU   C  CR16  0  -0.319  -3.9336   1.5178  -0.4967
 0IN  CAV   C  CR16  0  -0.337   4.4271   0.0790  -0.9645
 0IN  HAF   H  HCH2  0   0.277  -1.8033  -1.4724   2.0078
 0IN  HAFA  H  HCH2  0   0.274  -1.4955   0.2046   2.4053
 0IN  HAI   H  HCR6  0   0.257  -0.1544  -2.8127   1.0437
 0IN  HAN   H  HCR6  0   0.257   2.0743  -3.1264   0.0656
 0IN  HOAO  H  HOH1  0   0.469   0.8637   2.2994   0.6146
 0IN  HAP   H  HCR6  0   0.253  -2.4645  -1.9745  -0.4941
 0IN  HAQ   H  HCR6  0   0.271   4.3304   2.2408  -0.9108
 0IN  HAR   H  HCR6  0   0.263  -2.7773   1.9091   1.2714
 0IN  HAS   H  HCR6  0   0.261  -4.9329   0.7909  -2.2549
 0IN  HAT   H  HCR6  0   0.275   4.2016  -2.0434  -0.8714
 0IN  HAU   H  HCR6  0   0.269  -4.3850   2.4997  -0.5412
 0IN  HAV   H  HCR6  0   0.274   5.4159   0.0602  -1.4013

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
 0IN  CAE  CAF   single    1.506  0.020  1.506
 0IN  CAE  CAG   aromatic  1.377  0.020  1.377
 0IN  CAE  CAI   aromatic  1.412  0.020  1.412
 0IN  CAF  CAJ   single    1.507  0.020  1.507
 0IN  CAG  CAH   aromatic  1.421  0.020  1.421
 0IN  CAG  OAO   single    1.338  0.020  1.338
 0IN  CAH  NAK   aromatic  1.350  0.020  1.350
 0IN  CAH  CAM   aromatic  1.411  0.020  1.411
 0IN  CAI  CAN   aromatic  1.369  0.020  1.369
 0IN  CAJ  CAP   aromatic  1.393  0.020  1.393
 0IN  CAJ  CAR   aromatic  1.388  0.020  1.388
 0IN  NAK  CAQ   aromatic  1.306  0.020  1.306
 0IN  NAL  CAP   aromatic  1.326  0.020  1.326
 0IN  NAL  CAS   aromatic  1.329  0.020  1.329
 0IN  CAM  CAN   aromatic  1.411  0.020  1.411
 0IN  CAM  CAT   aromatic  1.412  0.020  1.412
 0IN  CAQ  CAV   aromatic  1.411  0.020  1.411
 0IN  CAR  CAU   aromatic  1.387  0.020  1.387
 0IN  CAS  CAU   aromatic  1.386  0.020  1.386
 0IN  CAT  CAV   aromatic  1.367  0.020  1.367
 0IN  CAF  HAF   single    0.970  0.020  1.090
 0IN  CAF  HAFA  single    0.970  0.020  1.090
 0IN  CAI  HAI   single    0.930  0.020  1.080
 0IN  CAN  HAN   single    0.930  0.020  1.080
 0IN  OAO  HOAO  single    0.850  0.020  0.980
 0IN  CAP  HAP   single    0.930  0.020  1.080
 0IN  CAQ  HAQ   single    0.930  0.020  1.080
 0IN  CAR  HAR   single    0.930  0.020  1.080
 0IN  CAS  HAS   single    0.930  0.020  1.080
 0IN  CAT  HAT   single    0.930  0.020  1.080
 0IN  CAU  HAU   single    0.930  0.020  1.080
 0IN  CAV  HAV   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
 0IN  CAI   CAE  CAG  118.50  3.000
 0IN  CAI   CAE  CAF  120.67  3.000
 0IN  CAG   CAE  CAF  120.82  3.000
 0IN  HAFA  CAF  HAF  106.54  3.000
 0IN  HAFA  CAF  CAJ  109.47  3.000
 0IN  HAF   CAF  CAJ  109.36  3.000
 0IN  HAFA  CAF  CAE  110.68  3.000
 0IN  HAF   CAF  CAE  108.78  3.000
 0IN  CAJ   CAF  CAE  111.86  3.000
 0IN  OAO   CAG  CAH  118.89  3.000
 0IN  OAO   CAG  CAE  120.72  3.000
 0IN  CAH   CAG  CAE  120.39  3.000
 0IN  CAM   CAH  NAK  123.33  3.000
 0IN  CAM   CAH  CAG  120.01  3.000
 0IN  NAK   CAH  CAG  116.67  3.000
 0IN  HAI   CAI  CAN  119.33  3.000
 0IN  HAI   CAI  CAE  118.06  3.000
 0IN  CAN   CAI  CAE  122.61  3.000
 0IN  CAR   CAJ  CAP  117.06  3.000
 0IN  CAR   CAJ  CAF  122.44  3.000
 0IN  CAP   CAJ  CAF  120.50  3.000
 0IN  CAQ   NAK  CAH  118.33  3.000
 0IN  CAS   NAL  CAP  117.86  3.000
 0IN  CAT   CAM  CAN  124.24  3.000
 0IN  CAT   CAM  CAH  116.67  3.000
 0IN  CAN   CAM  CAH  119.09  3.000
 0IN  HAN   CAN  CAM  119.81  3.000
 0IN  HAN   CAN  CAI  120.78  3.000
 0IN  CAM   CAN  CAI  119.41  3.000
 0IN  HOAO  OAO  CAG  107.40  3.000
 0IN  HAP   CAP  NAL  116.10  3.000
 0IN  HAP   CAP  CAJ  119.68  3.000
 0IN  NAL   CAP  CAJ  124.21  3.000
 0IN  HAQ   CAQ  CAV  119.81  3.000
 0IN  HAQ   CAQ  NAK  116.98  3.000
 0IN  CAV   CAQ  NAK  123.21  3.000
 0IN  HAR   CAR  CAU  120.39  3.000
 0IN  HAR   CAR  CAJ  120.24  3.000
 0IN  CAU   CAR  CAJ  119.37  3.000
 0IN  HAS   CAS  CAU  120.43  3.000
 0IN  HAS   CAS  NAL  116.61  3.000
 0IN  CAU   CAS  NAL  122.95  3.000
 0IN  HAT   CAT  CAV  120.90  3.000
 0IN  HAT   CAT  CAM  119.61  3.000
 0IN  CAV   CAT  CAM  119.49  3.000
 0IN  HAU   CAU  CAS  120.34  3.000
 0IN  HAU   CAU  CAR  121.11  3.000
 0IN  CAS   CAU  CAR  118.54  3.000
 0IN  HAV   CAV  CAT  121.35  3.000
 0IN  HAV   CAV  CAQ  119.67  3.000
 0IN  CAT   CAV  CAQ  118.98  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
 0IN  CONST_01  NAK  CAH  CAG  CAE  180.00   0.0  0
 0IN  CONST_02  CAM  CAH  CAG  CAE    0.00   0.0  0
 0IN  CONST_03  CAM  CAN  CAI  CAE    0.00   0.0  0
 0IN  CONST_04  CAN  CAI  CAE  CAG    0.00   0.0  0
 0IN  CONST_05  CAQ  NAK  CAH  CAG  180.00   0.0  0
 0IN  CONST_06  CAN  CAM  CAH  CAG    0.00   0.0  0
 0IN  CONST_07  CAT  CAM  CAH  CAG  180.00   0.0  0
 0IN  CONST_08  CAI  CAE  CAG  CAH    0.00   0.0  0
 0IN  CONST_09  CAV  CAQ  NAK  CAH    0.00   0.0  0
 0IN  CONST_10  CAI  CAN  CAM  CAH    0.00   0.0  0
 0IN  CONST_11  CAV  CAT  CAM  CAH    0.00   0.0  0
 0IN  CONST_12  CAT  CAM  CAN  CAI  180.00   0.0  0
 0IN  CONST_13  CAS  NAL  CAP  CAJ    0.00   0.0  0
 0IN  CONST_14  CAS  CAU  CAR  CAJ    0.00   0.0  0
 0IN  CONST_15  CAN  CAM  CAH  NAK  180.00   0.0  0
 0IN  CONST_16  CAT  CAM  CAH  NAK    0.00   0.0  0
 0IN  CONST_17  CAT  CAV  CAQ  NAK    0.00   0.0  0
 0IN  CONST_18  CAR  CAJ  CAP  NAL    0.00   0.0  0
 0IN  CONST_19  CAR  CAU  CAS  NAL    0.00   0.0  0
 0IN  CONST_20  CAQ  NAK  CAH  CAM    0.00   0.0  0
 0IN  CONST_21  CAQ  CAV  CAT  CAM    0.00   0.0  0
 0IN  CONST_22  CAV  CAT  CAM  CAN  180.00   0.0  0
 0IN  CONST_23  CAU  CAR  CAJ  CAP    0.00   0.0  0
 0IN  CONST_24  CAU  CAS  NAL  CAP    0.00   0.0  0
 0IN  CONST_25  CAH  CAG  CAE  CAF  180.00   0.0  0
 0IN  CONST_26  CAN  CAI  CAE  CAF  180.00   0.0  0
 0IN  CONST_27  NAL  CAP  CAJ  CAF  180.00   0.0  0
 0IN  CONST_28  CAU  CAR  CAJ  CAF  180.00   0.0  0
 0IN  CONST_29  OAO  CAG  CAE  CAI  180.00   0.0  0
 0IN  CONST_30  OAO  CAG  CAH  NAK    0.00   0.0  0
 0IN  CONST_31  OAO  CAG  CAH  CAM  180.00   0.0  0
 0IN  CONST_32  HAN  CAN  CAI  CAE  180.00   0.0  0
 0IN  CONST_33  HAI  CAI  CAE  CAG  180.00   0.0  0
 0IN  CONST_34  HAQ  CAQ  NAK  CAH  180.00   0.0  0
 0IN  CONST_35  HAT  CAT  CAM  CAH  180.00   0.0  0
 0IN  CONST_36  HAU  CAU  CAR  CAJ  180.00   0.0  0
 0IN  CONST_37  HAV  CAV  CAQ  NAK  180.00   0.0  0
 0IN  CONST_38  HAR  CAR  CAJ  CAP  180.00   0.0  0
 0IN  CONST_39  HAS  CAS  NAL  CAP  180.00   0.0  0
 0IN  CONST_40  HAP  CAP  CAJ  CAR  180.00   0.0  0
 0IN  Var_01    CAP  CAJ  CAF  CAE   70.30  30.0  2
 0IN  Var_02    CAJ  CAF  CAE  CAG   73.66  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
 0IN  plan-1  CAF  0.020
 0IN  plan-1  CAJ  0.020
 0IN  plan-1  NAL  0.020
 0IN  plan-1  CAP  0.020
 0IN  plan-1  CAR  0.020
 0IN  plan-1  CAS  0.020
 0IN  plan-1  CAU  0.020
 0IN  plan-1  HAP  0.020
 0IN  plan-1  HAR  0.020
 0IN  plan-1  HAS  0.020
 0IN  plan-1  HAU  0.020
 0IN  plan-2  CAE  0.020
 0IN  plan-2  CAF  0.020
 0IN  plan-2  CAG  0.020
 0IN  plan-2  CAH  0.020
 0IN  plan-2  CAI  0.020
 0IN  plan-2  NAK  0.020
 0IN  plan-2  CAM  0.020
 0IN  plan-2  CAN  0.020
 0IN  plan-2  OAO  0.020
 0IN  plan-2  CAQ  0.020
 0IN  plan-2  CAT  0.020
 0IN  plan-2  CAV  0.020
 0IN  plan-2  HAI  0.020
 0IN  plan-2  HAN  0.020
 0IN  plan-2  HAQ  0.020
 0IN  plan-2  HAT  0.020
 0IN  plan-2  HAV  0.020

