# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:34:18 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)c5ccccc15
#
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
 0J0  0J0  (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane  ligand  57  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0J0
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
 0J0  C13   C  CR15  0  -0.091   1.0558  -1.0793  -0.0966
 0J0  C15   C  CH1   0  -0.080   3.5673  -0.9253  -0.2227
 0J0  C17   C  CR15  0  -0.122   4.8871   1.0137  -1.1287
 0J0  C20   C  CR15  0  -0.119   5.1115   0.5159   1.1419
 0J0  C21   C  CH2   0  -0.493   3.8834  -0.3845   1.1761
 0J0  C28   C  CR6   0   0.552  -5.3941  -1.3123   0.0948
 0J0  O29   O  O     0  -0.505  -6.2557  -2.1844   0.1294
 0J0  N02   N  NR6   0  -0.614  -5.7279   0.0304   0.1231
 0J0  C01   C  CH3   0  -0.567  -7.1335   0.3945   0.1953
 0J0  C27   C  CR16  0  -0.593  -3.9889  -1.6313   0.0207
 0J0  C09   C  CR6   0   0.541  -3.0378  -0.6709  -0.0203
 0J0  C08   C  CR66  0  -0.077  -3.4100   0.7215   0.0117
 0J0  C07   C  CR16  0  -0.297  -2.4606   1.7491  -0.0274
 0J0  C06   C  CR16  0  -0.261  -2.8481   3.0703   0.0050
 0J0  C05   C  CR16  0  -0.243  -4.2049   3.3796   0.0785
 0J0  C04   C  CR16  0  -0.331  -5.1590   2.3839   0.1182
 0J0  C03   C  CR66  0   0.388  -4.7801   1.0340   0.0848
 0J0  O10   O  O2    0  -0.459  -1.7278  -0.8949  -0.0927
 0J0  C12   C  CR5   0   0.130   0.2236  -2.1609  -0.1991
 0J0  N26   N  N     0  -0.318   0.9835  -3.2565  -0.4002
 0J0  N25   N  N     0  -0.091   2.2232  -2.9106  -0.4259
 0J0  N14   N  NR5   0  -0.271   2.2864  -1.6042  -0.2475
 0J0  C19   C  CH2   0  -0.503   6.2964  -0.1812   0.4641
 0J0  C18   C  CH2   0  -0.501   6.1518   0.1542  -1.0363
 0J0  N22   N  N     1  -0.387   4.8605   1.6989   0.2257
 0J0  C23   C  CH3   0  -0.549   3.6134   2.4539   0.5136
 0J0  C16   C  CH2   0  -0.495   3.6390   0.1597  -1.3027
 0J0  H13   H  HCR5  0   0.315   0.8738  -0.0304   0.0609
 0J0  H15   H  HCH1  0   0.310   4.2933  -1.7023  -0.4635
 0J0  H17   H  HCR5  0   0.327   4.9342   1.7822  -1.8996
 0J0  H20   H  HCR5  0   0.326   5.3378   0.8956   2.1376
 0J0  H21   H  HCH2  0   0.284   3.0286   0.1296   1.6160
 0J0  H21A  H  HCH2  0   0.311   4.1090  -1.2144   1.8473
 0J0  H24   H  HCH3  0   0.298   5.8238   3.4478  -0.4389
 0J0  H24A  H  HCH3  0   0.297   5.9375   3.1527   1.3093
 0J0  H24B  H  HCH3  0   0.304   6.9399   2.2259   0.1882
 0J0  H01   H  HCH3  0   0.283  -7.7326  -0.5070   0.2100
 0J0  H01A  H  HCH3  0   0.257  -7.3397   0.9631   1.1017
 0J0  H01B  H  HCH3  0   0.257  -7.4233   0.9900  -0.6700
 0J0  H07   H  HCR6  0   0.266  -1.4091   1.5049  -0.0850
 0J0  H06   H  HCR6  0   0.264  -2.1066   3.8563  -0.0256
 0J0  H05   H  HCR6  0   0.269  -4.5237   4.4133   0.1073
 0J0  H04   H  HCR6  0   0.291  -6.1997   2.6662   0.1746
 0J0  H19   H  HCH2  0   0.293   7.2454   0.1717   0.8634
 0J0  H19A  H  HCH2  0   0.292   6.2601  -1.2522   0.6567
 0J0  H18   H  HCH2  0   0.293   6.0481  -0.7355  -1.6566
 0J0  H18A  H  HCH2  0   0.294   7.0207   0.6927  -1.4098
 0J0  H23   H  HCH3  0   0.279   2.7334   1.8271   0.4767
 0J0  H23A  H  HCH3  0   0.304   3.6913   2.8839   1.5084
 0J0  H23B  H  HCH3  0   0.304   3.5118   3.2467  -0.2228
 0J0  H16   H  HCH2  0   0.312   3.6964  -0.3088  -2.2861
 0J0  H16A  H  HCH2  0   0.282   2.7415   0.7791  -1.3209
 0J0  C24   C  CH3   0  -0.551   5.9718   2.6911   0.3262
 0J0  C11   C  CH2   0  -0.235  -1.2598  -2.2297  -0.1212
 0J0  H27   H  HCR6  0   0.297  -3.7539  -2.6860  -0.0026
 0J0  H11   H  HCH2  0   0.267  -1.5791  -2.7657   0.7788
 0J0  H11A  H  HCH2  0   0.266  -1.6628  -2.7644  -0.9875

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
 0J0  C13  C12   aromatic  1.369  0.020  1.369
 0J0  C13  N14   aromatic  1.346  0.020  1.346
 0J0  C15  C21   single    1.533  0.020  1.533
 0J0  C15  N14   single    1.450  0.020  1.450
 0J0  C15  C16   single    1.533  0.020  1.533
 0J0  C17  C18   single    1.532  0.020  1.532
 0J0  C17  N22   single    1.518  0.020  1.518
 0J0  C17  C16   single    1.522  0.020  1.522
 0J0  C20  C21   single    1.523  0.020  1.523
 0J0  C20  C19   single    1.533  0.020  1.533
 0J0  C20  N22   single    1.517  0.020  1.517
 0J0  C24  N22   single    1.493  0.020  1.493
 0J0  C28  O29   double    1.227  0.020  1.227
 0J0  C28  N02   single    1.384  0.020  1.384
 0J0  C28  C27   single    1.443  0.020  1.443
 0J0  N02  C01   single    1.454  0.020  1.454
 0J0  N02  C03   single    1.381  0.020  1.381
 0J0  C27  C09   double    1.352  0.020  1.352
 0J0  C09  C08   single    1.442  0.020  1.442
 0J0  C09  O10   single    1.331  0.020  1.331
 0J0  C08  C07   aromatic  1.400  0.020  1.400
 0J0  C08  C03   aromatic  1.407  0.020  1.407
 0J0  C07  C06   aromatic  1.377  0.020  1.377
 0J0  C06  C05   aromatic  1.394  0.020  1.394
 0J0  C05  C04   aromatic  1.380  0.020  1.380
 0J0  C04  C03   aromatic  1.403  0.020  1.403
 0J0  O10  C11   single    1.415  0.020  1.415
 0J0  C11  C12   single    1.487  0.020  1.487
 0J0  C12  N26   aromatic  1.348  0.020  1.348
 0J0  N26  N25   aromatic  1.287  0.020  1.287
 0J0  N25  N14   aromatic  1.320  0.020  1.320
 0J0  C19  C18   single    1.544  0.020  1.544
 0J0  N22  C23   single    1.486  0.020  1.486
 0J0  C13  H13   single    0.930  0.020  1.080
 0J0  C15  H15   single    0.970  0.020  1.090
 0J0  C17  H17   single    0.970  0.020  1.090
 0J0  C20  H20   single    0.970  0.020  1.090
 0J0  C21  H21   single    0.970  0.020  1.090
 0J0  C21  H21A  single    0.970  0.020  1.090
 0J0  C24  H24   single    0.970  0.020  1.090
 0J0  C24  H24A  single    0.970  0.020  1.090
 0J0  C24  H24B  single    0.970  0.020  1.090
 0J0  C01  H01   single    0.970  0.020  1.090
 0J0  C01  H01A  single    0.970  0.020  1.090
 0J0  C01  H01B  single    0.970  0.020  1.090
 0J0  C27  H27   single    0.930  0.020  1.080
 0J0  C07  H07   single    0.930  0.020  1.080
 0J0  C06  H06   single    0.930  0.020  1.080
 0J0  C05  H05   single    0.930  0.020  1.080
 0J0  C04  H04   single    0.930  0.020  1.080
 0J0  C11  H11   single    0.970  0.020  1.090
 0J0  C11  H11A  single    0.970  0.020  1.090
 0J0  C19  H19   single    0.970  0.020  1.090
 0J0  C19  H19A  single    0.970  0.020  1.090
 0J0  C18  H18   single    0.970  0.020  1.090
 0J0  C18  H18A  single    0.970  0.020  1.090
 0J0  C23  H23   single    0.970  0.020  1.090
 0J0  C23  H23A  single    0.970  0.020  1.090
 0J0  C23  H23B  single    0.970  0.020  1.090
 0J0  C16  H16   single    0.970  0.020  1.090
 0J0  C16  H16A  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
 0J0  H13   C13  N14   123.43  3.000
 0J0  H13   C13  C12   132.73  3.000
 0J0  N14   C13  C12   103.84  3.000
 0J0  H15   C15  C16   108.53  3.000
 0J0  H15   C15  N14   104.52  3.000
 0J0  C16   C15  N14   111.15  3.000
 0J0  H15   C15  C21   108.41  3.000
 0J0  C16   C15  C21   112.56  3.000
 0J0  N14   C15  C21   111.29  3.000
 0J0  H17   C17  C16   110.51  3.000
 0J0  H17   C17  N22   108.28  3.000
 0J0  C16   C17  N22   109.93  3.000
 0J0  H17   C17  C18   113.74  3.000
 0J0  C16   C17  C18   111.65  3.000
 0J0  N22   C17  C18   102.35  3.000
 0J0  H20   C20  N22   108.34  3.000
 0J0  H20   C20  C19   113.71  3.000
 0J0  N22   C20  C19   102.44  3.000
 0J0  H20   C20  C21   110.67  3.000
 0J0  N22   C20  C21   109.94  3.000
 0J0  C19   C20  C21   111.37  3.000
 0J0  H21A  C21  H21   105.82  3.000
 0J0  H21A  C21  C20   107.26  3.000
 0J0  H21   C21  C20   111.25  3.000
 0J0  H21A  C21  C15   109.62  3.000
 0J0  H21   C21  C15   111.90  3.000
 0J0  C20   C21  C15   110.76  3.000
 0J0  C27   C28  N02   116.78  3.000
 0J0  C27   C28  O29   121.90  3.000
 0J0  N02   C28  O29   121.32  3.000
 0J0  C03   N02  C01   118.88  3.000
 0J0  C03   N02  C28   122.61  3.000
 0J0  C01   N02  C28   118.51  3.000
 0J0  H01B  C01  H01A  108.97  3.000
 0J0  H01B  C01  H01   108.58  3.000
 0J0  H01A  C01  H01   108.57  3.000
 0J0  H01B  C01  N02   110.77  3.000
 0J0  H01A  C01  N02   110.79  3.000
 0J0  H01   C01  N02   109.10  3.000
 0J0  H27   C27  C09   122.65  3.000
 0J0  H27   C27  C28   115.38  3.000
 0J0  C09   C27  C28   121.97  3.000
 0J0  O10   C09  C08   114.70  3.000
 0J0  O10   C09  C27   125.06  3.000
 0J0  C08   C09  C27   120.24  3.000
 0J0  C03   C08  C07   119.93  3.000
 0J0  C03   C08  C09   117.84  3.000
 0J0  C07   C08  C09   122.23  3.000
 0J0  H07   C07  C06   119.45  3.000
 0J0  H07   C07  C08   119.70  3.000
 0J0  C06   C07  C08   120.85  3.000
 0J0  H06   C06  C05   120.52  3.000
 0J0  H06   C06  C07   120.26  3.000
 0J0  C05   C06  C07   119.22  3.000
 0J0  H05   C05  C04   119.00  3.000
 0J0  H05   C05  C06   120.02  3.000
 0J0  C04   C05  C06   120.98  3.000
 0J0  H04   C04  C03   120.88  3.000
 0J0  H04   C04  C05   118.64  3.000
 0J0  C03   C04  C05   120.47  3.000
 0J0  C04   C03  C08   118.56  3.000
 0J0  C04   C03  N02   120.89  3.000
 0J0  C08   C03  N02   120.55  3.000
 0J0  C11   O10  C09   119.04  3.000
 0J0  N26   C12  C11   122.17  3.000
 0J0  N26   C12  C13   108.10  3.000
 0J0  C11   C12  C13   129.73  3.000
 0J0  N25   N26  C12   109.11  3.000
 0J0  N14   N25  N26   108.02  3.000
 0J0  N25   N14  C15   120.53  3.000
 0J0  N25   N14  C13   110.93  3.000
 0J0  C15   N14  C13   128.54  3.000
 0J0  H19A  C19  H19   106.45  3.000
 0J0  H19A  C19  C18   112.48  3.000
 0J0  H19   C19  C18   111.58  3.000
 0J0  H19A  C19  C20   110.08  3.000
 0J0  H19   C19  C20   111.37  3.000
 0J0  C18   C19  C20   104.98  3.000
 0J0  H18A  C18  H18   106.54  3.000
 0J0  H18A  C18  C19   111.48  3.000
 0J0  H18   C18  C19   112.62  3.000
 0J0  H18A  C18  C17   111.15  3.000
 0J0  H18   C18  C17   110.20  3.000
 0J0  C19   C18  C17   104.94  3.000
 0J0  C23   N22  C24   105.90  3.000
 0J0  C23   N22  C20   114.71  3.000
 0J0  C24   N22  C20   110.75  3.000
 0J0  C23   N22  C17   114.63  3.000
 0J0  C24   N22  C17   110.30  3.000
 0J0  C20   N22  C17   100.60  3.000
 0J0  H23B  C23  H23A  109.78  3.000
 0J0  H23B  C23  H23   108.89  3.000
 0J0  H23A  C23  H23   108.60  3.000
 0J0  H23B  C23  N22   108.53  3.000
 0J0  H23A  C23  N22   108.56  3.000
 0J0  H23   C23  N22   112.45  3.000
 0J0  H16A  C16  H16   105.79  3.000
 0J0  H16A  C16  C17   110.97  3.000
 0J0  H16   C16  C17   107.51  3.000
 0J0  H16A  C16  C15   112.05  3.000
 0J0  H16   C16  C15   109.50  3.000
 0J0  C17   C16  C15   110.79  3.000
 0J0  H24B  C24  H24A  109.03  3.000
 0J0  H24B  C24  H24   109.34  3.000
 0J0  H24A  C24  H24   109.69  3.000
 0J0  H24B  C24  N22   111.80  3.000
 0J0  H24A  C24  N22   108.65  3.000
 0J0  H24   C24  N22   108.31  3.000
 0J0  H11A  C11  H11   107.69  3.000
 0J0  H11A  C11  C12   110.38  3.000
 0J0  H11   C11  C12   110.89  3.000
 0J0  H11A  C11  O10   110.79  3.000
 0J0  H11   C11  O10   110.41  3.000
 0J0  C12   C11  O10   106.71  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
 0J0  CONST_01  N25  N26  C12  C13     0.00   0.0  0
 0J0  CONST_02  N26  N25  N14  C13     0.00   0.0  0
 0J0  CONST_03  C05  C06  C07  C08     0.00   0.0  0
 0J0  CONST_04  C05  C04  C03  C08     0.00   0.0  0
 0J0  CONST_05  C04  C03  C08  C07     0.00   0.0  0
 0J0  CONST_06  C04  C05  C06  C07     0.00   0.0  0
 0J0  CONST_07  C03  C08  C07  C06     0.00   0.0  0
 0J0  CONST_08  C03  C04  C05  C06     0.00   0.0  0
 0J0  CONST_09  N25  N14  C13  C12     0.00   0.0  0
 0J0  CONST_10  N14  N25  N26  C12     0.00   0.0  0
 0J0  CONST_11  N14  C13  C12  N26     0.00   0.0  0
 0J0  CONST_12  C12  C13  N14  C15   180.00   0.0  0
 0J0  CONST_13  N26  N25  N14  C15   180.00   0.0  0
 0J0  CONST_14  C03  N02  C28  C27     0.00   0.0  0
 0J0  CONST_15  N14  C13  C12  C11   180.00   0.0  0
 0J0  CONST_16  N25  N26  C12  C11   180.00   0.0  0
 0J0  CONST_17  C03  N02  C28  O29   180.00   0.0  0
 0J0  CONST_18  C27  C28  N02  C01   180.00   0.0  0
 0J0  CONST_19  H13  C13  N14  C15     0.00   0.0  0
 0J0  CONST_20  H04  C04  C03  N02     0.00   0.0  0
 0J0  CONST_21  H07  C07  C08  C09     0.00   0.0  0
 0J0  CONST_22  H06  C06  C07  C08   180.00   0.0  0
 0J0  CONST_23  H05  C05  C06  C07   180.00   0.0  0
 0J0  CONST_24  C01  N02  C28  O29     0.00   0.0  0
 0J0  Var_01    C20  C19  C18  C17    -0.43  30.0  3
 0J0  Var_02    O10  C11  C12  C13     7.81  30.0  2
 0J0  Var_03    C12  C11  O10  C09  -179.87  30.0  3
 0J0  Var_04    H24  C24  N22  C17    61.81  30.0  3
 0J0  Var_05    H23  C23  N22  C17    58.65  30.0  3
 0J0  Var_06    H01  C01  N02  C28    -0.37  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
 0J0  chir_01  C15  C21  N14  C16  negativ
 0J0  chir_02  C17  N22  C16  C18  positiv
 0J0  chir_03  C20  N22  C21  C19  negativ

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
 0J0  plan-1  C13  0.020
 0J0  plan-1  C15  0.020
 0J0  plan-1  C12  0.020
 0J0  plan-1  N26  0.020
 0J0  plan-1  N25  0.020
 0J0  plan-1  N14  0.020
 0J0  plan-1  H13  0.020
 0J0  plan-1  C11  0.020
 0J0  plan-2  C28  0.020
 0J0  plan-2  O29  0.020
 0J0  plan-2  N02  0.020
 0J0  plan-2  C01  0.020
 0J0  plan-2  C27  0.020
 0J0  plan-2  C09  0.020
 0J0  plan-2  C08  0.020
 0J0  plan-2  C07  0.020
 0J0  plan-2  C06  0.020
 0J0  plan-2  C05  0.020
 0J0  plan-2  C04  0.020
 0J0  plan-2  C03  0.020
 0J0  plan-2  O10  0.020
 0J0  plan-2  H07  0.020
 0J0  plan-2  H06  0.020
 0J0  plan-2  H05  0.020
 0J0  plan-2  H04  0.020
 0J0  plan-2  H27  0.020

