# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:42:50 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOc1ccc2nc(ccc2c1)c3cn(nn3)c4ccc(O)cc4
#
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
 3TW  3TW  4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol  ligand  45  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3TW
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
 3TW  OAB  O  OH1   0  -0.624  -8.7159  -2.1173  -0.0638
 3TW  CAT  C  CR6   0   0.367  -7.5580  -1.4396  -0.0077
 3TW  CAC  C  CR16  0  -0.335  -6.5167  -1.9917   0.7374
 3TW  CAE  C  CR16  0  -0.274  -5.3036  -1.3342   0.8275
 3TW  CAD  C  CR16  0  -0.381  -7.3643  -0.2254  -0.6643
 3TW  CAF  C  CR16  0  -0.259  -6.1445   0.4237  -0.5855
 3TW  CAV  C  CR6   0   0.325  -5.1153  -0.1319   0.1594
 3TW  NBA  N  NR5   0  -0.381  -3.8660   0.5270   0.2365
 3TW  CAL  C  CR15  0  -0.061  -2.6388  -0.0074   0.1288
 3TW  NAP  N  N     0  -0.091  -3.7980   1.8412   0.4250
 3TW  NAO  N  N     0  -0.315  -2.5585   2.1719   0.4377
 3TW  CAX  C  CR5   0   0.124  -1.7959   1.0693   0.2608
 3TW  CAW  C  CR6   0   0.164  -0.3377   1.0953   0.2121
 3TW  NAQ  N  N     0  -0.468   0.2627  -0.0468  -0.0054
 3TW  CAH  C  CR16  0  -0.291   0.3661   2.3145   0.3903
 3TW  CAI  C  CR16  0  -0.201   1.7268   2.3046   0.3290
 3TW  CAY  C  CR66  0   0.116   2.4085   1.0873   0.0895
 3TW  CAK  C  CR16  0  -0.442   3.8078   0.9980   0.0064
 3TW  CAZ  C  CR66  0   0.182   1.6117  -0.0743  -0.0681
 3TW  CAJ  C  CR16  0  -0.290   2.2611  -1.3037  -0.3030
 3TW  CAG  C  CR16  0  -0.376   3.6257  -1.3783  -0.3823
 3TW  CAU  C  CR6   0   0.411   4.4171  -0.2147  -0.2298
 3TW  OAS  O  O2    0  -0.471   5.7595  -0.2180  -0.3017
 3TW  CAN  C  CH2   0  -0.225   6.4440  -1.4338  -0.5548
 3TW  CAM  C  CH2   0  -0.159   7.9182  -1.1391  -0.6335
 3TW  OAR  O  O2    0  -0.483   8.3817  -0.7041   0.6167
 3TW  CAA  C  CH3   0  -0.397   9.7574  -0.4191   0.6093
 3TW  H1   H  HOH1  0   0.479  -9.3654  -1.6407  -0.5935
 3TW  H2   H  HCR6  0   0.277  -6.6631  -2.9295   1.2572
 3TW  H3   H  HCR6  0   0.286  -4.5102  -1.7604   1.4279
 3TW  H4   H  HCR6  0   0.284  -8.1621   0.2134  -1.2512
 3TW  H5   H  HCR6  0   0.283  -5.9981   1.3557  -1.1143
 3TW  H6   H  HCR5  0   0.318  -2.4624  -1.0544  -0.0447
 3TW  H7   H  HCR6  0   0.270  -0.1770   3.2308   0.5749
 3TW  H8   H  HCR6  0   0.269   2.2919   3.2192   0.4607
 3TW  H9   H  HCR6  0   0.265   4.4103   1.8911   0.1231
 3TW  H10  H  HCR6  0   0.267   1.6589  -2.1949  -0.4242
 3TW  H11  H  HCR6  0   0.289   4.0831  -2.3402  -0.5686
 3TW  H12  H  HCH2  0   0.236   6.2453  -2.1657   0.2360
 3TW  H13  H  HCH2  0   0.238   6.1268  -1.8729  -1.5064
 3TW  H14  H  HCH2  0   0.214   8.4262  -2.0609  -0.9495
 3TW  H15  H  HCH2  0   0.211   8.1087  -0.3882  -1.4134
 3TW  H16  H  HCH3  0   0.205  10.3586  -1.2970   0.3437
 3TW  H17  H  HCH3  0   0.206  10.0080   0.3827  -0.0956
 3TW  H18  H  HCH3  0   0.235  10.0404  -0.0981   1.6110

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
 3TW  CAA  OAR  single    1.405  0.020  1.405
 3TW  OAR  CAM  single    1.402  0.020  1.402
 3TW  CAM  CAN  single    1.505  0.020  1.505
 3TW  OAS  CAN  single    1.418  0.020  1.418
 3TW  OAS  CAU  single    1.344  0.020  1.344
 3TW  CAG  CAU  aromatic  1.415  0.020  1.415
 3TW  CAG  CAJ  aromatic  1.369  0.020  1.369
 3TW  CAU  CAK  aromatic  1.378  0.020  1.378
 3TW  CAJ  CAZ  aromatic  1.410  0.020  1.410
 3TW  CAK  CAY  aromatic  1.405  0.020  1.405
 3TW  CAZ  CAY  aromatic  1.417  0.020  1.417
 3TW  CAZ  NAQ  aromatic  1.351  0.020  1.351
 3TW  CAY  CAI  aromatic  1.416  0.020  1.416
 3TW  NAQ  CAW  aromatic  1.309  0.020  1.309
 3TW  CAI  CAH  aromatic  1.362  0.020  1.362
 3TW  CAW  CAH  aromatic  1.419  0.020  1.419
 3TW  CAW  CAX  single    1.459  0.020  1.459
 3TW  NAO  CAX  aromatic  1.352  0.020  1.352
 3TW  NAO  NAP  aromatic  1.283  0.020  1.283
 3TW  CAX  CAL  aromatic  1.374  0.020  1.374
 3TW  NAP  NBA  aromatic  1.329  0.020  1.329
 3TW  CAL  NBA  aromatic  1.343  0.020  1.343
 3TW  NBA  CAV  single    1.414  0.020  1.414
 3TW  CAV  CAF  aromatic  1.387  0.020  1.387
 3TW  CAV  CAE  aromatic  1.388  0.020  1.388
 3TW  CAF  CAD  aromatic  1.384  0.020  1.384
 3TW  CAE  CAC  aromatic  1.383  0.020  1.383
 3TW  CAD  CAT  aromatic  1.394  0.020  1.394
 3TW  CAC  CAT  aromatic  1.394  0.020  1.394
 3TW  CAT  OAB  single    1.343  0.020  1.343
 3TW  OAB  H1   single    0.850  0.020  0.980
 3TW  CAC  H2   single    0.930  0.020  1.080
 3TW  CAE  H3   single    0.930  0.020  1.080
 3TW  CAD  H4   single    0.930  0.020  1.080
 3TW  CAF  H5   single    0.930  0.020  1.080
 3TW  CAL  H6   single    0.930  0.020  1.080
 3TW  CAH  H7   single    0.930  0.020  1.080
 3TW  CAI  H8   single    0.930  0.020  1.080
 3TW  CAK  H9   single    0.930  0.020  1.080
 3TW  CAJ  H10  single    0.930  0.020  1.080
 3TW  CAG  H11  single    0.930  0.020  1.080
 3TW  CAN  H12  single    0.970  0.020  1.090
 3TW  CAN  H13  single    0.970  0.020  1.090
 3TW  CAM  H14  single    0.970  0.020  1.090
 3TW  CAM  H15  single    0.970  0.020  1.090
 3TW  CAA  H16  single    0.970  0.020  1.090
 3TW  CAA  H17  single    0.970  0.020  1.090
 3TW  CAA  H18  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
 3TW  H1   OAB  CAT  110.76  3.000
 3TW  CAD  CAT  CAC  119.52  3.000
 3TW  CAC  CAT  OAB  117.81  3.000
 3TW  CAD  CAT  OAB  122.67  3.000
 3TW  H2   CAC  CAE  119.96  3.000
 3TW  H2   CAC  CAT  119.92  3.000
 3TW  CAE  CAC  CAT  120.11  3.000
 3TW  H3   CAE  CAV  120.56  3.000
 3TW  H3   CAE  CAC  119.47  3.000
 3TW  CAV  CAE  CAC  119.96  3.000
 3TW  H4   CAD  CAF  119.33  3.000
 3TW  H4   CAD  CAT  120.38  3.000
 3TW  CAF  CAD  CAT  120.28  3.000
 3TW  H5   CAF  CAV  120.49  3.000
 3TW  H5   CAF  CAD  119.71  3.000
 3TW  CAV  CAF  CAD  119.79  3.000
 3TW  NBA  CAV  CAF  119.88  3.000
 3TW  CAF  CAV  CAE  120.32  3.000
 3TW  NBA  CAV  CAE  119.80  3.000
 3TW  NAP  NBA  CAL  110.98  3.000
 3TW  CAL  NBA  CAV  128.13  3.000
 3TW  NAP  NBA  CAV  120.89  3.000
 3TW  H6   CAL  CAX  132.66  3.000
 3TW  H6   CAL  NBA  123.37  3.000
 3TW  CAX  CAL  NBA  103.95  3.000
 3TW  NAO  NAP  NBA  107.80  3.000
 3TW  CAX  NAO  NAP  109.47  3.000
 3TW  CAW  CAX  NAO  123.60  3.000
 3TW  NAO  CAX  CAL  107.80  3.000
 3TW  CAW  CAX  CAL  128.60  3.000
 3TW  CAH  CAW  NAQ  122.90  3.000
 3TW  CAH  CAW  CAX  120.45  3.000
 3TW  NAQ  CAW  CAX  116.65  3.000
 3TW  CAZ  NAQ  CAW  118.93  3.000
 3TW  H7   CAH  CAI  121.04  3.000
 3TW  H7   CAH  CAW  120.04  3.000
 3TW  CAI  CAH  CAW  118.92  3.000
 3TW  H8   CAI  CAY  119.70  3.000
 3TW  H8   CAI  CAH  120.64  3.000
 3TW  CAY  CAI  CAH  119.66  3.000
 3TW  CAZ  CAY  CAK  120.09  3.000
 3TW  CAZ  CAY  CAI  116.93  3.000
 3TW  CAK  CAY  CAI  122.98  3.000
 3TW  H9   CAK  CAU  119.87  3.000
 3TW  H9   CAK  CAY  119.68  3.000
 3TW  CAU  CAK  CAY  120.45  3.000
 3TW  CAJ  CAZ  CAY  118.31  3.000
 3TW  CAY  CAZ  NAQ  122.65  3.000
 3TW  CAJ  CAZ  NAQ  119.04  3.000
 3TW  H10  CAJ  CAG  120.21  3.000
 3TW  H10  CAJ  CAZ  118.71  3.000
 3TW  CAG  CAJ  CAZ  121.08  3.000
 3TW  H11  CAG  CAU  120.89  3.000
 3TW  H11  CAG  CAJ  118.70  3.000
 3TW  CAU  CAG  CAJ  120.42  3.000
 3TW  OAS  CAU  CAG  123.40  3.000
 3TW  CAG  CAU  CAK  119.66  3.000
 3TW  OAS  CAU  CAK  116.94  3.000
 3TW  CAN  OAS  CAU  119.58  3.000
 3TW  H13  CAN  H12  107.87  3.000
 3TW  H13  CAN  CAM  108.47  3.000
 3TW  H12  CAN  CAM  110.25  3.000
 3TW  H13  CAN  OAS  111.05  3.000
 3TW  H12  CAN  OAS  110.88  3.000
 3TW  CAM  CAN  OAS  108.31  3.000
 3TW  H15  CAM  H14  106.79  3.000
 3TW  H15  CAM  OAR  111.31  3.000
 3TW  H14  CAM  OAR  111.33  3.000
 3TW  H15  CAM  CAN  109.90  3.000
 3TW  H14  CAM  CAN  107.67  3.000
 3TW  OAR  CAM  CAN  109.74  3.000
 3TW  CAA  OAR  CAM  112.45  3.000
 3TW  H18  CAA  H17  108.44  3.000
 3TW  H18  CAA  H16  108.44  3.000
 3TW  H17  CAA  H16  107.71  3.000
 3TW  H18  CAA  OAR  108.02  3.000
 3TW  H17  CAA  OAR  112.05  3.000
 3TW  H16  CAA  OAR  112.06  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
 3TW  CONST_01  CAV  CAF  CAD  CAT    0.00   0.0  0
 3TW  CONST_02  CAV  CAE  CAC  CAT    0.00   0.0  0
 3TW  CONST_03  NBA  CAV  CAE  CAC  180.00   0.0  0
 3TW  CONST_04  CAF  CAV  CAE  CAC    0.00   0.0  0
 3TW  CONST_05  CAF  CAD  CAT  CAC    0.00   0.0  0
 3TW  CONST_08  CAD  CAF  CAV  CAE    0.00   0.0  0
 3TW  CONST_09  CAD  CAT  CAC  CAE    0.00   0.0  0
 3TW  CONST_10  NBA  CAV  CAF  CAD  180.00   0.0  0
 3TW  CONST_13  NAO  NAP  NBA  CAV  180.00   0.0  0
 3TW  CONST_14  CAX  CAL  NBA  CAV  180.00   0.0  0
 3TW  CONST_15  CAX  NAO  NAP  NBA    0.00   0.0  0
 3TW  CONST_16  CAW  CAX  CAL  NBA  180.00   0.0  0
 3TW  CONST_17  NAO  CAX  CAL  NBA    0.00   0.0  0
 3TW  CONST_18  NAQ  CAW  CAX  CAL    0.00   0.0  0
 3TW  CONST_19  CAH  CAW  CAX  CAL  180.00   0.0  0
 3TW  CONST_20  NAP  NAO  CAX  CAL    0.00   0.0  0
 3TW  CONST_21  NAO  NAP  NBA  CAL    0.00   0.0  0
 3TW  CONST_22  CAW  CAX  NAO  NAP  180.00   0.0  0
 3TW  CONST_23  CAX  CAL  NBA  NAP    0.00   0.0  0
 3TW  CONST_24  NAQ  CAW  CAX  NAO  180.00   0.0  0
 3TW  CONST_25  CAH  CAW  CAX  NAO    0.00   0.0  0
 3TW  CONST_26  CAZ  NAQ  CAW  CAX  180.00   0.0  0
 3TW  CONST_27  CAI  CAH  CAW  CAX  180.00   0.0  0
 3TW  CONST_28  CAJ  CAZ  NAQ  CAW  180.00   0.0  0
 3TW  CONST_29  CAY  CAZ  NAQ  CAW    0.00   0.0  0
 3TW  CONST_30  CAY  CAI  CAH  CAW    0.00   0.0  0
 3TW  CONST_31  CAG  CAJ  CAZ  NAQ  180.00   0.0  0
 3TW  CONST_32  CAK  CAY  CAZ  NAQ  180.00   0.0  0
 3TW  CONST_33  CAI  CAY  CAZ  NAQ    0.00   0.0  0
 3TW  CONST_34  CAI  CAH  CAW  NAQ    0.00   0.0  0
 3TW  CONST_35  CAK  CAY  CAI  CAH  180.00   0.0  0
 3TW  CONST_36  CAZ  CAY  CAI  CAH    0.00   0.0  0
 3TW  CONST_37  CAZ  NAQ  CAW  CAH    0.00   0.0  0
 3TW  CONST_38  CAU  CAK  CAY  CAI  180.00   0.0  0
 3TW  CONST_39  CAJ  CAZ  CAY  CAI  180.00   0.0  0
 3TW  CONST_40  CAG  CAU  CAK  CAY    0.00   0.0  0
 3TW  CONST_41  CAG  CAJ  CAZ  CAY    0.00   0.0  0
 3TW  CONST_42  CAJ  CAG  CAU  CAK    0.00   0.0  0
 3TW  CONST_43  CAJ  CAZ  CAY  CAK    0.00   0.0  0
 3TW  CONST_44  CAU  CAG  CAJ  CAZ    0.00   0.0  0
 3TW  CONST_45  CAU  CAK  CAY  CAZ    0.00   0.0  0
 3TW  CONST_46  CAF  CAD  CAT  OAB  180.00   0.0  0
 3TW  CONST_47  CAE  CAC  CAT  OAB  180.00   0.0  0
 3TW  CONST_48  OAS  CAU  CAK  CAY  180.00   0.0  0
 3TW  CONST_49  OAS  CAU  CAG  CAJ  180.00   0.0  0
 3TW  CONST_50  H5   CAF  CAD  CAT  180.00   0.0  0
 3TW  CONST_51  H3   CAE  CAC  CAT  180.00   0.0  0
 3TW  CONST_52  H4   CAD  CAT  CAC  180.00   0.0  0
 3TW  CONST_53  H2   CAC  CAT  CAD  180.00   0.0  0
 3TW  CONST_54  H6   CAL  NBA  CAV    0.00   0.0  0
 3TW  CONST_55  H7   CAH  CAW  CAX    0.00   0.0  0
 3TW  CONST_56  H8   CAI  CAH  CAW  180.00   0.0  0
 3TW  CONST_57  H10  CAJ  CAZ  NAQ    0.00   0.0  0
 3TW  CONST_58  H9   CAK  CAY  CAI    0.00   0.0  0
 3TW  CONST_59  H11  CAG  CAU  CAK  180.00   0.0  0
 3TW  Var_01    CAM  CAN  OAS  CAU  177.92  30.0  3
 3TW  Var_02    OAR  CAM  CAN  OAS   65.42  30.0  2
 3TW  Var_03    H16  CAA  OAR  CAM  -60.14  30.0  3

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
 3TW  plan-1  CAV  0.020
 3TW  plan-1  NBA  0.020
 3TW  plan-1  CAL  0.020
 3TW  plan-1  NAP  0.020
 3TW  plan-1  NAO  0.020
 3TW  plan-1  CAX  0.020
 3TW  plan-1  CAW  0.020
 3TW  plan-1  H6   0.020
 3TW  plan-2  OAB  0.020
 3TW  plan-2  CAT  0.020
 3TW  plan-2  CAC  0.020
 3TW  plan-2  CAE  0.020
 3TW  plan-2  CAD  0.020
 3TW  plan-2  CAF  0.020
 3TW  plan-2  CAV  0.020
 3TW  plan-2  NBA  0.020
 3TW  plan-2  H2   0.020
 3TW  plan-2  H3   0.020
 3TW  plan-2  H4   0.020
 3TW  plan-2  H5   0.020
 3TW  plan-3  CAX  0.020
 3TW  plan-3  CAW  0.020
 3TW  plan-3  NAQ  0.020
 3TW  plan-3  CAH  0.020
 3TW  plan-3  CAI  0.020
 3TW  plan-3  CAY  0.020
 3TW  plan-3  CAK  0.020
 3TW  plan-3  CAZ  0.020
 3TW  plan-3  CAJ  0.020
 3TW  plan-3  CAG  0.020
 3TW  plan-3  CAU  0.020
 3TW  plan-3  OAS  0.020
 3TW  plan-3  H7   0.020
 3TW  plan-3  H8   0.020
 3TW  plan-3  H9   0.020
 3TW  plan-3  H10  0.020
 3TW  plan-3  H11  0.020

