# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:14:52 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOc1cnc2ccc(cc2c1)[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
#
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
 0JL  0JL  3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one  ligand  55  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0JL
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
 0JL  CBF  C  CH3   0  -0.728  -4.9966   4.5744  -1.7783
 0JL  CBE  C  CR5   0   0.287  -4.2239   3.5168  -1.0627
 0JL  CBB  C  CR15  0  -0.377  -4.4902   2.1282  -1.1980
 0JL  NBD  N  N     0  -0.558  -3.2381   3.8246  -0.2642
 0JL  S    S  S2    0   0.411  -2.5501   2.4711   0.3855
 0JL  CBA  C  CR5   0   0.107  -3.6249   1.3949  -0.4383
 0JL  NAZ  N  NR6   0  -0.640  -3.5779   0.0000  -0.3167
 0JL  CAT  C  CR6   0   0.619  -2.5813  -0.5446   0.4915
 0JL  CAS  C  CR56  0   0.219  -2.6096  -1.9757   0.5093
 0JL  OBG  O  O     0  -0.458  -1.7998   0.1714   1.0958
 0JL  CAY  C  CR16  0   0.038  -4.5208  -0.7697  -0.9909
 0JL  CAX  C  CR16  0  -0.406  -4.5458  -2.1125  -0.9435
 0JL  CAW  C  CR56  0   0.215  -3.5400  -2.7379  -0.1612
 0JL  NAV  N  N     0  -0.307  -3.2818  -4.0382   0.0925
 0JL  NAU  N  N     0  -0.047  -2.2538  -4.0940   0.8699
 0JL  NAR  N  NR5   0  -0.351  -1.8313  -2.8800   1.1451
 0JL  CAP  C  CH1   0  -0.205  -0.6150  -2.6500   1.9317
 0JL  CAQ  C  CH3   0  -0.654  -0.3235  -3.8287   2.8468
 0JL  CAO  C  CR6   0   0.145   0.5364  -2.3419   1.0037
 0JL  CAI  C  CR16  0  -0.381   1.2449  -1.1827   1.1514
 0JL  CAH  C  CR66  0   0.127   2.3526  -0.9012   0.3166
 0JL  CAG  C  CR16  0  -0.319   3.1101   0.2763   0.4339
 0JL  CAN  C  CR16  0  -0.295   0.9041  -3.2702  -0.0021
 0JL  CAM  C  CR16  0  -0.275   1.9638  -3.0219  -0.8256
 0JL  CAL  C  CR66  0   0.186   2.7164  -1.8321  -0.6859
 0JL  NAK  N  N     0  -0.417   3.7609  -1.6132  -1.5107
 0JL  CAJ  C  CR16  0  -0.192   4.4543  -0.5135  -1.3839
 0JL  CAF  C  CR6   0   0.342   4.1695   0.4831  -0.4154
 0JL  OAE  O  O2    0  -0.467   4.8736   1.6170  -0.2820
 0JL  CAD  C  CH2   0  -0.226   5.9916   1.8466  -1.1270
 0JL  CAC  C  CH2   0  -0.161   6.5816   3.1865  -0.7770
 0JL  OAB  O  O2    0  -0.482   7.1005   3.1492   0.5248
 0JL  CAA  C  CH3   0  -0.397   7.6874   4.3673   0.9056
 0JL  H1   H  HCH3  0   0.255  -6.0631   4.4832  -1.5712
 0JL  H2   H  HCH3  0   0.255  -4.6685   5.5665  -1.4769
 0JL  H3   H  HCH3  0   0.257  -4.8678   4.4820  -2.8576
 0JL  H4   H  HCR5  0   0.293  -5.2795   1.7426  -1.8244
 0JL  H6   H  HCR6  0   0.325  -5.2528  -0.2225  -1.5589
 0JL  H7   H  HCR6  0   0.299  -5.3015  -2.6665  -1.4782
 0JL  H8   H  HCH1  0   0.305  -0.8167  -1.7752   2.5492
 0JL  H9   H  HCH3  0   0.246  -0.0841  -4.7363   2.2967
 0JL  H10  H  HCH3  0   0.259   0.5354  -3.5721   3.4648
 0JL  H11  H  HCH3  0   0.257  -1.1661  -4.0310   3.5073
 0JL  H12  H  HCR6  0   0.260   0.9653  -0.4629   1.9114
 0JL  H13  H  HCR6  0   0.276   2.8602   1.0137   1.1878
 0JL  H14  H  HCR6  0   0.259   0.3418  -4.1884  -0.1220
 0JL  H15  H  HCR6  0   0.263   2.2477  -3.7288  -1.5945
 0JL  H16  H  HCR6  0   0.284   5.2820  -0.3917  -2.0734
 0JL  H17  H  HCH2  0   0.239   6.7411   1.0573  -1.0024
 0JL  H18  H  HCH2  0   0.240   5.6902   1.8646  -2.1793
 0JL  H19  H  HCH2  0   0.215   7.3661   3.4064  -1.5148
 0JL  H20  H  HCH2  0   0.213   5.8178   3.9703  -0.8825
 0JL  H21  H  HCH3  0   0.205   8.5207   4.6462   0.2493
 0JL  H22  H  HCH3  0   0.206   6.9658   5.1927   0.9005
 0JL  H23  H  HCH3  0   0.235   8.0713   4.2534   1.9185

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
 0JL  CAQ  CAP  single    1.520  0.020  1.520
 0JL  CAP  NAR  single    1.467  0.020  1.467
 0JL  CAP  CAO  single    1.511  0.020  1.511
 0JL  NAU  NAR  aromatic  1.315  0.020  1.315
 0JL  NAU  NAV  aromatic  1.290  0.020  1.290
 0JL  NAR  CAS  aromatic  1.352  0.020  1.352
 0JL  CAO  CAN  aromatic  1.417  0.020  1.417
 0JL  CAO  CAI  aromatic  1.367  0.020  1.367
 0JL  CAN  CAM  aromatic  1.365  0.020  1.365
 0JL  CAI  CAH  aromatic  1.415  0.020  1.415
 0JL  NAV  CAW  aromatic  1.350  0.020  1.350
 0JL  CAS  CAT  single    1.432  0.020  1.432
 0JL  CAS  CAW  aromatic  1.377  0.020  1.377
 0JL  OBG  CAT  double    1.220  0.020  1.220
 0JL  CAM  CAL  aromatic  1.415  0.020  1.415
 0JL  CAT  NAZ  single    1.394  0.020  1.394
 0JL  CAW  CAX  single    1.419  0.020  1.419
 0JL  CAH  CAL  aromatic  1.416  0.020  1.416
 0JL  CAH  CAG  aromatic  1.405  0.020  1.405
 0JL  CAL  NAK  aromatic  1.349  0.020  1.349
 0JL  CAG  CAF  aromatic  1.373  0.020  1.373
 0JL  CAX  CAY  double    1.344  0.020  1.344
 0JL  NAZ  CAY  single    1.391  0.020  1.391
 0JL  NAZ  CBA  single    1.401  0.020  1.401
 0JL  S    CBA  aromatic  1.730  0.020  1.730
 0JL  S    NBD  aromatic  1.651  0.020  1.651
 0JL  NAK  CAJ  aromatic  1.306  0.020  1.306
 0JL  CBA  CBB  aromatic  1.365  0.020  1.365
 0JL  CAF  CAJ  aromatic  1.419  0.020  1.419
 0JL  CAF  OAE  single    1.341  0.020  1.341
 0JL  NBD  CBE  aromatic  1.305  0.020  1.305
 0JL  OAE  CAD  single    1.420  0.020  1.420
 0JL  CBB  CBE  aromatic  1.420  0.020  1.420
 0JL  CBE  CBF  single    1.492  0.020  1.492
 0JL  CAD  CAC  single    1.505  0.020  1.505
 0JL  CAA  OAB  single    1.405  0.020  1.405
 0JL  CAC  OAB  single    1.402  0.020  1.402
 0JL  CBF  H1   single    0.970  0.020  1.090
 0JL  CBF  H2   single    0.970  0.020  1.090
 0JL  CBF  H3   single    0.970  0.020  1.090
 0JL  CBB  H4   single    0.930  0.020  1.080
 0JL  CAY  H6   single    0.930  0.020  1.080
 0JL  CAX  H7   single    0.930  0.020  1.080
 0JL  CAP  H8   single    0.970  0.020  1.090
 0JL  CAQ  H9   single    0.970  0.020  1.090
 0JL  CAQ  H10  single    0.970  0.020  1.090
 0JL  CAQ  H11  single    0.970  0.020  1.090
 0JL  CAI  H12  single    0.930  0.020  1.080
 0JL  CAG  H13  single    0.930  0.020  1.080
 0JL  CAN  H14  single    0.930  0.020  1.080
 0JL  CAM  H15  single    0.930  0.020  1.080
 0JL  CAJ  H16  single    0.930  0.020  1.080
 0JL  CAD  H17  single    0.970  0.020  1.090
 0JL  CAD  H18  single    0.970  0.020  1.090
 0JL  CAC  H19  single    0.970  0.020  1.090
 0JL  CAC  H20  single    0.970  0.020  1.090
 0JL  CAA  H21  single    0.970  0.020  1.090
 0JL  CAA  H22  single    0.970  0.020  1.090
 0JL  CAA  H23  single    0.970  0.020  1.090

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
 0JL  H3   CBF  H2   108.41  3.000
 0JL  H3   CBF  H1   107.24  3.000
 0JL  H2   CBF  H1   108.59  3.000
 0JL  H3   CBF  CBE  110.69  3.000
 0JL  H2   CBF  CBE  110.94  3.000
 0JL  H1   CBF  CBE  110.86  3.000
 0JL  NBD  CBE  CBB  115.49  3.000
 0JL  CBB  CBE  CBF  123.37  3.000
 0JL  NBD  CBE  CBF  121.14  3.000
 0JL  H4   CBB  CBA  126.50  3.000
 0JL  H4   CBB  CBE  122.81  3.000
 0JL  CBA  CBB  CBE  110.69  3.000
 0JL  S    NBD  CBE  111.22  3.000
 0JL  CBA  S    NBD   93.65  3.000
 0JL  NAZ  CBA  S    123.87  3.000
 0JL  S    CBA  CBB  108.95  3.000
 0JL  NAZ  CBA  CBB  127.19  3.000
 0JL  CAY  NAZ  CAT  123.32  3.000
 0JL  CAY  NAZ  CBA  119.08  3.000
 0JL  CAT  NAZ  CBA  117.60  3.000
 0JL  OBG  CAT  CAS  126.38  3.000
 0JL  OBG  CAT  NAZ  121.06  3.000
 0JL  CAS  CAT  NAZ  112.56  3.000
 0JL  NAR  CAS  CAW  104.34  3.000
 0JL  CAW  CAS  CAT  124.10  3.000
 0JL  NAR  CAS  CAT  131.54  3.000
 0JL  H6   CAY  CAX  120.94  3.000
 0JL  H6   CAY  NAZ  115.81  3.000
 0JL  CAX  CAY  NAZ  123.25  3.000
 0JL  H7   CAX  CAW  122.90  3.000
 0JL  H7   CAX  CAY  120.57  3.000
 0JL  CAW  CAX  CAY  116.52  3.000
 0JL  NAV  CAW  CAX  131.58  3.000
 0JL  CAX  CAW  CAS  120.21  3.000
 0JL  NAV  CAW  CAS  108.21  3.000
 0JL  NAU  NAV  CAW  107.90  3.000
 0JL  NAR  NAU  NAV  110.02  3.000
 0JL  CAP  NAR  NAU  121.58  3.000
 0JL  NAU  NAR  CAS  109.52  3.000
 0JL  CAP  NAR  CAS  128.66  3.000
 0JL  H8   CAP  CAO  109.00  3.000
 0JL  H8   CAP  CAQ  108.47  3.000
 0JL  CAO  CAP  CAQ  112.44  3.000
 0JL  H8   CAP  NAR  106.04  3.000
 0JL  CAO  CAP  NAR  109.55  3.000
 0JL  CAQ  CAP  NAR  111.11  3.000
 0JL  H11  CAQ  H10  108.05  3.000
 0JL  H11  CAQ  H9   108.77  3.000
 0JL  H10  CAQ  H9   108.06  3.000
 0JL  H11  CAQ  CAP  111.13  3.000
 0JL  H10  CAQ  CAP  108.07  3.000
 0JL  H9   CAQ  CAP  112.62  3.000
 0JL  CAN  CAO  CAI  119.85  3.000
 0JL  CAI  CAO  CAP  120.12  3.000
 0JL  CAN  CAO  CAP  120.01  3.000
 0JL  H12  CAI  CAH  118.92  3.000
 0JL  H12  CAI  CAO  120.36  3.000
 0JL  CAH  CAI  CAO  120.72  3.000
 0JL  CAL  CAH  CAG  118.15  3.000
 0JL  CAG  CAH  CAI  122.64  3.000
 0JL  CAL  CAH  CAI  119.21  3.000
 0JL  H13  CAG  CAF  120.36  3.000
 0JL  H13  CAG  CAH  120.27  3.000
 0JL  CAF  CAG  CAH  119.37  3.000
 0JL  H14  CAN  CAM  119.37  3.000
 0JL  H14  CAN  CAO  119.93  3.000
 0JL  CAM  CAN  CAO  120.70  3.000
 0JL  H15  CAM  CAL  118.68  3.000
 0JL  H15  CAM  CAN  120.89  3.000
 0JL  CAL  CAM  CAN  120.43  3.000
 0JL  NAK  CAL  CAM  119.21  3.000
 0JL  NAK  CAL  CAH  121.69  3.000
 0JL  CAM  CAL  CAH  119.10  3.000
 0JL  CAJ  NAK  CAL  119.23  3.000
 0JL  H16  CAJ  CAF  120.57  3.000
 0JL  H16  CAJ  NAK  115.98  3.000
 0JL  CAF  CAJ  NAK  123.45  3.000
 0JL  OAE  CAF  CAJ  123.80  3.000
 0JL  OAE  CAF  CAG  118.08  3.000
 0JL  CAJ  CAF  CAG  118.11  3.000
 0JL  CAD  OAE  CAF  119.39  3.000
 0JL  H18  CAD  H17  108.03  3.000
 0JL  H18  CAD  CAC  108.47  3.000
 0JL  H17  CAD  CAC  110.28  3.000
 0JL  H18  CAD  OAE  110.97  3.000
 0JL  H17  CAD  OAE  110.76  3.000
 0JL  CAC  CAD  OAE  108.31  3.000
 0JL  H20  CAC  H19  106.79  3.000
 0JL  H20  CAC  OAB  111.42  3.000
 0JL  H19  CAC  OAB  111.38  3.000
 0JL  H20  CAC  CAD  109.87  3.000
 0JL  H19  CAC  CAD  107.56  3.000
 0JL  OAB  CAC  CAD  109.71  3.000
 0JL  CAA  OAB  CAC  112.53  3.000
 0JL  H23  CAA  H22  108.36  3.000
 0JL  H23  CAA  H21  108.37  3.000
 0JL  H22  CAA  H21  107.81  3.000
 0JL  H23  CAA  OAB  107.98  3.000
 0JL  H22  CAA  OAB  112.12  3.000
 0JL  H21  CAA  OAB  112.07  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
 0JL  CONST_01  CBA  S    NBD  CBE    0.00   0.0  0
 0JL  CONST_02  S    CBA  CBB  CBE    0.00   0.0  0
 0JL  CONST_03  NBD  S    CBA  CBB    0.00   0.0  0
 0JL  CONST_04  S    NBD  CBE  CBB    0.00   0.0  0
 0JL  CONST_05  CBA  CBB  CBE  NBD    0.00   0.0  0
 0JL  CONST_06  NAV  NAU  NAR  CAS    0.00   0.0  0
 0JL  CONST_07  NAU  NAV  CAW  CAS    0.00   0.0  0
 0JL  CONST_08  NAR  NAU  NAV  CAW    0.00   0.0  0
 0JL  CONST_09  NAU  NAR  CAS  CAW    0.00   0.0  0
 0JL  CONST_10  NAR  CAS  CAW  NAV    0.00   0.0  0
 0JL  CONST_11  CAL  CAM  CAN  CAO    0.00   0.0  0
 0JL  CONST_12  CAL  CAH  CAI  CAO    0.00   0.0  0
 0JL  CONST_13  CAG  CAH  CAI  CAO  180.00   0.0  0
 0JL  CONST_14  CAM  CAN  CAO  CAI    0.00   0.0  0
 0JL  CONST_15  CAM  CAL  CAH  CAI    0.00   0.0  0
 0JL  CONST_16  NAK  CAL  CAH  CAI  180.00   0.0  0
 0JL  CONST_17  CAF  CAG  CAH  CAI  180.00   0.0  0
 0JL  CONST_18  CAN  CAO  CAI  CAH    0.00   0.0  0
 0JL  CONST_19  CAN  CAM  CAL  CAH    0.00   0.0  0
 0JL  CONST_20  CAJ  NAK  CAL  CAH    0.00   0.0  0
 0JL  CONST_21  CAJ  CAF  CAG  CAH    0.00   0.0  0
 0JL  CONST_22  CAM  CAL  CAH  CAG  180.00   0.0  0
 0JL  CONST_23  NAK  CAL  CAH  CAG    0.00   0.0  0
 0JL  CONST_24  NAK  CAJ  CAF  CAG    0.00   0.0  0
 0JL  CONST_25  NAK  CAL  CAM  CAN  180.00   0.0  0
 0JL  CONST_26  CAJ  NAK  CAL  CAM  180.00   0.0  0
 0JL  CONST_27  CAF  CAG  CAH  CAL    0.00   0.0  0
 0JL  CONST_28  CAF  CAJ  NAK  CAL    0.00   0.0  0
 0JL  CONST_29  NAZ  CBA  CBB  CBE  180.00   0.0  0
 0JL  CONST_30  NAZ  CBA  S    NBD  180.00   0.0  0
 0JL  CONST_31  CAS  CAT  NAZ  CBA  180.00   0.0  0
 0JL  CONST_32  CAY  NAZ  CAT  CAS    0.00   0.0  0
 0JL  CONST_33  S    NBD  CBE  CBF  180.00   0.0  0
 0JL  CONST_34  CBA  CBB  CBE  CBF  180.00   0.0  0
 0JL  CONST_35  CAP  NAR  CAS  CAT    0.00   0.0  0
 0JL  CONST_36  CAP  NAR  CAS  CAW  180.00   0.0  0
 0JL  CONST_37  CAP  NAR  NAU  NAV  180.00   0.0  0
 0JL  CONST_38  CAM  CAN  CAO  CAP  180.00   0.0  0
 0JL  CONST_39  CAH  CAI  CAO  CAP  180.00   0.0  0
 0JL  CONST_40  OAE  CAF  CAG  CAH  180.00   0.0  0
 0JL  CONST_41  OAE  CAF  CAJ  NAK  180.00   0.0  0
 0JL  CONST_42  OBG  CAT  NAZ  CBA    0.00   0.0  0
 0JL  CONST_43  CAY  NAZ  CAT  OBG  180.00   0.0  0
 0JL  CONST_44  H4   CBB  CBE  NBD  180.00   0.0  0
 0JL  CONST_45  H15  CAM  CAN  CAO  180.00   0.0  0
 0JL  CONST_46  H14  CAN  CAO  CAI  180.00   0.0  0
 0JL  CONST_47  H13  CAG  CAH  CAI    0.00   0.0  0
 0JL  CONST_48  H12  CAI  CAH  CAG    0.00   0.0  0
 0JL  CONST_49  H16  CAJ  CAF  CAG  180.00   0.0  0
 0JL  Var_01    CAT  NAZ  CBA  CBB  178.25  30.0  2
 0JL  Var_02    H1   CBF  CBE  CBB   55.42  30.0  2
 0JL  Var_03    CAC  CAD  OAE  CAF  179.36  30.0  3
 0JL  Var_04    OAB  CAC  CAD  OAE   65.44  30.0  3
 0JL  Var_05    H21  CAA  OAB  CAC  -60.22  30.0  3

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
 0JL  chir_01  CAP  CAQ  NAR  CAO  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
 0JL  plan-1  CBF  0.020
 0JL  plan-1  CBE  0.020
 0JL  plan-1  CBB  0.020
 0JL  plan-1  NBD  0.020
 0JL  plan-1  S    0.020
 0JL  plan-1  CBA  0.020
 0JL  plan-1  NAZ  0.020
 0JL  plan-1  H4   0.020
 0JL  plan-2  CBA  0.020
 0JL  plan-2  NAZ  0.020
 0JL  plan-2  CAT  0.020
 0JL  plan-2  CAS  0.020
 0JL  plan-2  OBG  0.020
 0JL  plan-2  CAY  0.020
 0JL  plan-2  CAX  0.020
 0JL  plan-2  CAW  0.020
 0JL  plan-2  NAV  0.020
 0JL  plan-2  NAU  0.020
 0JL  plan-2  NAR  0.020
 0JL  plan-2  CAP  0.020
 0JL  plan-2  H6   0.020
 0JL  plan-2  H7   0.020
 0JL  plan-3  CAP  0.020
 0JL  plan-3  CAO  0.020
 0JL  plan-3  CAI  0.020
 0JL  plan-3  CAH  0.020
 0JL  plan-3  CAG  0.020
 0JL  plan-3  CAN  0.020
 0JL  plan-3  CAM  0.020
 0JL  plan-3  CAL  0.020
 0JL  plan-3  NAK  0.020
 0JL  plan-3  CAJ  0.020
 0JL  plan-3  CAF  0.020
 0JL  plan-3  OAE  0.020
 0JL  plan-3  H12  0.020
 0JL  plan-3  H13  0.020
 0JL  plan-3  H14  0.020
 0JL  plan-3  H15  0.020
 0JL  plan-3  H16  0.020

