# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:45:12 2021
#   Inital geometry file: a 119 line input string
#   Ligand name: 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2
#
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
 QTH  QTH  1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium  ligand  47  24  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QTH
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
 QTH  CAP  C  CH2   0  -0.289  -21.4872  14.2077  10.4044
 QTH  CAN  C  CH2   0  -0.482  -21.9558  13.8422  11.8065
 QTH  CAO  C  CH2   0  -0.479  -23.3742  13.3316  11.5793
 QTH  CAQ  C  CH2   0  -0.291  -23.2588  12.5540  10.2759
 QTH  NAW  N  NT    0  -0.503  -22.2069  13.2644   9.5497
 QTH  CAV  C  CR6   0   0.544  -21.9366  13.0764   8.2688
 QTH  CAK  C  CR16  0  -0.441  -22.6227  12.1031   7.4919
 QTH  CAM  C  CR16  0   0.092  -22.3140  11.9348   6.1804
 QTH  CAJ  C  CR16  0  -0.443  -20.9467  13.8327   7.5892
 QTH  CAL  C  CR16  0   0.073  -20.6977  13.6066   6.2712
 QTH  NAX  N  NR6   1  -0.448  -21.3660  12.6735   5.5663
 QTH  CAR  C  CH2   0  -0.420  -21.0619  12.4280   4.1508
 QTH  CAS  C  CR6   0   0.097  -20.4724  11.0617   3.9359
 QTH  CAG  C  CR16  0  -0.266  -19.2970  10.6826   4.5795
 QTH  CAI  C  CR16  0  -0.292  -18.7556   9.4268   4.3708
 QTH  CAF  C  CR16  0  -0.287  -21.0899  10.1577   3.0818
 QTH  CAH  C  CR16  0  -0.293  -20.5429   8.9010   2.8658
 QTH  CAU  C  CR6   0   0.079  -19.3683   8.5140   3.5079
 QTH  CAT  C  CR6   0   0.086  -18.7856   7.1757   3.2861
 QTH  CAD  C  CR16  0  -0.308  -18.2098   6.4660   4.3415
 QTH  CAB  C  CR16  0  -0.240  -17.6616   5.2085   4.1356
 QTH  CAA  C  CR16  0  -0.265  -17.6770   4.6383   2.8692
 QTH  CAC  C  CR16  0  -0.240  -18.2460   5.3355   1.8113
 QTH  CAE  C  CR16  0  -0.309  -18.7965   6.5919   2.0181
 QTH  H1   H  HCH2  0   0.266  -20.4089  14.0984  10.2834
 QTH  H2   H  HCH2  0   0.260  -21.7576  15.2345  10.1426
 QTH  H3   H  HCH2  0   0.249  -21.3281  13.0483  12.2158
 QTH  H4   H  HCH2  0   0.263  -21.9082  14.6921  12.4849
 QTH  H5   H  HCH2  0   0.249  -24.0655  14.1674  11.4574
 QTH  H6   H  HCH2  0   0.262  -23.7425  12.7078  12.3920
 QTH  H7   H  HCH2  0   0.267  -24.1896  12.5476   9.7077
 QTH  H8   H  HCH2  0   0.260  -22.9595  11.5166  10.4513
 QTH  H9   H  HCR6  0   0.314  -23.3910  11.4764   7.9187
 QTH  H10  H  HCR6  0   0.336  -22.8182  11.1976   5.5723
 QTH  H11  H  HCR6  0   0.314  -20.3794  14.6046   8.0866
 QTH  H12  H  HCR6  0   0.338  -19.9525  14.1747   5.7340
 QTH  H13  H  HCH2  0   0.307  -20.3719  13.2077   3.8307
 QTH  H14  H  HCH2  0   0.310  -21.9798  12.5501   3.5763
 QTH  H15  H  HCR6  0   0.260  -18.7900  11.3712   5.2452
 QTH  H16  H  HCR6  0   0.260  -17.8306   9.1610   4.8668
 QTH  H17  H  HCR6  0   0.264  -22.0138  10.4305   2.5861
 QTH  H18  H  HCR6  0   0.260  -21.0536   8.2100   2.2075
 QTH  H19  H  HCR6  0   0.255  -18.2076   6.8900   5.3381
 QTH  H20  H  HCR6  0   0.259  -17.2265   4.6712   4.9684
 QTH  H21  H  HCR6  0   0.259  -17.2475   3.6585   2.7065
 QTH  H22  H  HCR6  0   0.259  -18.2540   4.9044   0.8186
 QTH  H23  H  HCR6  0   0.256  -19.2203   7.1305   1.1793

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
 QTH  CAC  CAE  aromatic  1.387  0.020  1.387
 QTH  CAC  CAA  aromatic  1.389  0.020  1.389
 QTH  CAE  CAT  aromatic  1.396  0.020  1.396
 QTH  CAH  CAF  aromatic  1.388  0.020  1.388
 QTH  CAH  CAU  aromatic  1.393  0.020  1.393
 QTH  CAA  CAB  aromatic  1.389  0.020  1.389
 QTH  CAF  CAS  aromatic  1.388  0.020  1.388
 QTH  CAT  CAU  single    1.476  0.020  1.476
 QTH  CAT  CAD  aromatic  1.396  0.020  1.396
 QTH  CAU  CAI  aromatic  1.398  0.020  1.398
 QTH  CAB  CAD  aromatic  1.387  0.020  1.387
 QTH  CAS  CAR  single    1.503  0.020  1.503
 QTH  CAS  CAG  aromatic  1.393  0.020  1.393
 QTH  CAR  NAX  single    1.468  0.020  1.468
 QTH  CAI  CAG  aromatic  1.383  0.020  1.383
 QTH  NAX  CAL  aromatic  1.347  0.020  1.347
 QTH  NAX  CAM  aromatic  1.350  0.020  1.350
 QTH  CAL  CAJ  aromatic  1.360  0.020  1.360
 QTH  CAM  CAK  aromatic  1.358  0.020  1.358
 QTH  CAJ  CAV  aromatic  1.419  0.020  1.419
 QTH  CAK  CAV  aromatic  1.422  0.020  1.422
 QTH  CAV  NAW  single    1.323  0.020  1.323
 QTH  NAW  CAP  single    1.462  0.020  1.462
 QTH  NAW  CAQ  single    1.462  0.020  1.462
 QTH  CAP  CAN  single    1.523  0.020  1.523
 QTH  CAQ  CAO  single    1.522  0.020  1.522
 QTH  CAO  CAN  single    1.525  0.020  1.525
 QTH  CAP  H1   single    0.970  0.020  1.090
 QTH  CAP  H2   single    0.970  0.020  1.090
 QTH  CAN  H3   single    0.970  0.020  1.090
 QTH  CAN  H4   single    0.970  0.020  1.090
 QTH  CAO  H5   single    0.970  0.020  1.090
 QTH  CAO  H6   single    0.970  0.020  1.090
 QTH  CAQ  H7   single    0.970  0.020  1.090
 QTH  CAQ  H8   single    0.970  0.020  1.090
 QTH  CAK  H9   single    0.930  0.020  1.080
 QTH  CAM  H10  single    0.930  0.020  1.080
 QTH  CAJ  H11  single    0.930  0.020  1.080
 QTH  CAL  H12  single    0.930  0.020  1.080
 QTH  CAR  H13  single    0.970  0.020  1.090
 QTH  CAR  H14  single    0.970  0.020  1.090
 QTH  CAG  H15  single    0.930  0.020  1.080
 QTH  CAI  H16  single    0.930  0.020  1.080
 QTH  CAF  H17  single    0.930  0.020  1.080
 QTH  CAH  H18  single    0.930  0.020  1.080
 QTH  CAD  H19  single    0.930  0.020  1.080
 QTH  CAB  H20  single    0.930  0.020  1.080
 QTH  CAA  H21  single    0.930  0.020  1.080
 QTH  CAC  H22  single    0.930  0.020  1.080
 QTH  CAE  H23  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
 QTH  H2   CAP  H1   108.17  3.000
 QTH  H2   CAP  NAW  110.13  3.000
 QTH  H1   CAP  NAW  110.92  3.000
 QTH  H2   CAP  CAN  111.70  3.000
 QTH  H1   CAP  CAN  112.48  3.000
 QTH  NAW  CAP  CAN  103.41  3.000
 QTH  H4   CAN  H3   108.01  3.000
 QTH  H4   CAN  CAO  113.27  3.000
 QTH  H3   CAN  CAO  110.32  3.000
 QTH  H4   CAN  CAP  111.90  3.000
 QTH  H3   CAN  CAP  110.05  3.000
 QTH  CAO  CAN  CAP  103.26  3.000
 QTH  H6   CAO  H5   107.93  3.000
 QTH  H6   CAO  CAQ  111.85  3.000
 QTH  H5   CAO  CAQ  110.10  3.000
 QTH  H6   CAO  CAN  113.29  3.000
 QTH  H5   CAO  CAN  110.45  3.000
 QTH  CAQ  CAO  CAN  103.19  3.000
 QTH  H8   CAQ  H7   108.16  3.000
 QTH  H8   CAQ  NAW  110.09  3.000
 QTH  H7   CAQ  NAW  110.98  3.000
 QTH  H8   CAQ  CAO  111.59  3.000
 QTH  H7   CAQ  CAO  112.61  3.000
 QTH  NAW  CAQ  CAO  103.39  3.000
 QTH  CAV  NAW  CAQ  123.98  3.000
 QTH  CAQ  NAW  CAP  112.15  3.000
 QTH  CAV  NAW  CAP  123.87  3.000
 QTH  CAJ  CAV  CAK  116.10  3.000
 QTH  CAK  CAV  NAW  121.86  3.000
 QTH  CAJ  CAV  NAW  122.04  3.000
 QTH  H9   CAK  CAM  118.15  3.000
 QTH  H9   CAK  CAV  121.66  3.000
 QTH  CAM  CAK  CAV  120.19  3.000
 QTH  H10  CAM  NAX  116.43  3.000
 QTH  H10  CAM  CAK  121.47  3.000
 QTH  NAX  CAM  CAK  122.09  3.000
 QTH  H11  CAJ  CAL  117.99  3.000
 QTH  H11  CAJ  CAV  121.81  3.000
 QTH  CAL  CAJ  CAV  120.20  3.000
 QTH  H12  CAL  NAX  116.51  3.000
 QTH  H12  CAL  CAJ  121.38  3.000
 QTH  NAX  CAL  CAJ  122.11  3.000
 QTH  CAR  NAX  CAL  121.17  3.000
 QTH  CAL  NAX  CAM  119.31  3.000
 QTH  CAR  NAX  CAM  119.51  3.000
 QTH  H14  CAR  H13  107.36  3.000
 QTH  H14  CAR  CAS  110.90  3.000
 QTH  H13  CAR  CAS  111.11  3.000
 QTH  H14  CAR  NAX  108.36  3.000
 QTH  H13  CAR  NAX  107.15  3.000
 QTH  CAS  CAR  NAX  111.78  3.000
 QTH  CAF  CAS  CAG  118.84  3.000
 QTH  CAG  CAS  CAR  120.81  3.000
 QTH  CAF  CAS  CAR  120.35  3.000
 QTH  H15  CAG  CAI  119.10  3.000
 QTH  H15  CAG  CAS  120.38  3.000
 QTH  CAI  CAG  CAS  120.51  3.000
 QTH  H16  CAI  CAU  119.81  3.000
 QTH  H16  CAI  CAG  119.21  3.000
 QTH  CAU  CAI  CAG  120.96  3.000
 QTH  H17  CAF  CAH  119.54  3.000
 QTH  H17  CAF  CAS  119.79  3.000
 QTH  CAH  CAF  CAS  120.67  3.000
 QTH  H18  CAH  CAU  120.04  3.000
 QTH  H18  CAH  CAF  119.14  3.000
 QTH  CAU  CAH  CAF  120.80  3.000
 QTH  CAT  CAU  CAH  121.01  3.000
 QTH  CAT  CAU  CAI  120.78  3.000
 QTH  CAH  CAU  CAI  118.21  3.000
 QTH  CAE  CAT  CAD  118.51  3.000
 QTH  CAD  CAT  CAU  120.66  3.000
 QTH  CAE  CAT  CAU  120.83  3.000
 QTH  H19  CAD  CAB  119.38  3.000
 QTH  H19  CAD  CAT  119.83  3.000
 QTH  CAB  CAD  CAT  120.77  3.000
 QTH  H20  CAB  CAA  120.15  3.000
 QTH  H20  CAB  CAD  119.65  3.000
 QTH  CAA  CAB  CAD  120.21  3.000
 QTH  H21  CAA  CAC  120.17  3.000
 QTH  H21  CAA  CAB  120.29  3.000
 QTH  CAC  CAA  CAB  119.54  3.000
 QTH  H22  CAC  CAE  119.64  3.000
 QTH  H22  CAC  CAA  120.11  3.000
 QTH  CAE  CAC  CAA  120.24  3.000
 QTH  H23  CAE  CAC  119.36  3.000
 QTH  H23  CAE  CAT  119.90  3.000
 QTH  CAC  CAE  CAT  120.73  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
 QTH  CONST_01  NAX  CAL  CAJ  CAV     0.00   0.0  0
 QTH  CONST_02  NAX  CAM  CAK  CAV     0.00   0.0  0
 QTH  CONST_03  CAL  NAX  CAM  CAK     0.00   0.0  0
 QTH  CONST_04  CAL  CAJ  CAV  CAK     0.00   0.0  0
 QTH  CONST_05  CAJ  CAL  NAX  CAM     0.00   0.0  0
 QTH  CONST_06  CAJ  CAV  CAK  CAM     0.00   0.0  0
 QTH  CONST_07  CAU  CAH  CAF  CAS     0.00   0.0  0
 QTH  CONST_08  CAU  CAI  CAG  CAS     0.00   0.0  0
 QTH  CONST_09  CAH  CAF  CAS  CAG     0.00   0.0  0
 QTH  CONST_10  CAH  CAU  CAI  CAG     0.00   0.0  0
 QTH  CONST_11  CAT  CAU  CAI  CAG   180.00   0.0  0
 QTH  CONST_12  CAF  CAH  CAU  CAI     0.00   0.0  0
 QTH  CONST_15  CAF  CAS  CAG  CAI     0.00   0.0  0
 QTH  CONST_16  CAT  CAU  CAH  CAF   180.00   0.0  0
 QTH  CONST_19  CAC  CAE  CAT  CAU   180.00   0.0  0
 QTH  CONST_20  CAB  CAD  CAT  CAU   180.00   0.0  0
 QTH  CONST_21  CAA  CAC  CAE  CAT     0.00   0.0  0
 QTH  CONST_22  CAA  CAB  CAD  CAT     0.00   0.0  0
 QTH  CONST_23  CAC  CAE  CAT  CAD     0.00   0.0  0
 QTH  CONST_24  CAC  CAA  CAB  CAD     0.00   0.0  0
 QTH  CONST_25  CAE  CAC  CAA  CAB     0.00   0.0  0
 QTH  CONST_26  CAE  CAT  CAD  CAB     0.00   0.0  0
 QTH  CONST_27  CAL  CAJ  CAV  NAW   180.00   0.0  0
 QTH  CONST_28  CAM  CAK  CAV  NAW   180.00   0.0  0
 QTH  CONST_29  CAR  NAX  CAM  CAK   180.00   0.0  0
 QTH  CONST_30  CAR  NAX  CAL  CAJ   180.00   0.0  0
 QTH  CONST_31  CAH  CAF  CAS  CAR   180.00   0.0  0
 QTH  CONST_32  CAI  CAG  CAS  CAR   180.00   0.0  0
 QTH  CONST_33  H11  CAJ  CAV  NAW     0.00   0.0  0
 QTH  CONST_34  H9   CAK  CAV  NAW     0.00   0.0  0
 QTH  CONST_35  H12  CAL  CAJ  CAV   180.00   0.0  0
 QTH  CONST_36  H10  CAM  CAK  CAV   180.00   0.0  0
 QTH  CONST_37  H18  CAH  CAF  CAS   180.00   0.0  0
 QTH  CONST_38  H16  CAI  CAG  CAS   180.00   0.0  0
 QTH  CONST_39  H17  CAF  CAS  CAG   180.00   0.0  0
 QTH  CONST_40  H15  CAG  CAS  CAF   180.00   0.0  0
 QTH  CONST_41  H23  CAE  CAT  CAU     0.00   0.0  0
 QTH  CONST_42  H19  CAD  CAT  CAU     0.00   0.0  0
 QTH  CONST_43  H22  CAC  CAE  CAT   180.00   0.0  0
 QTH  CONST_44  H20  CAB  CAD  CAT   180.00   0.0  0
 QTH  CONST_45  H21  CAA  CAB  CAD   180.00   0.0  0
 QTH  Var_01    CAJ  CAV  NAW  CAP    -2.98  30.0  2
 QTH  Var_02    CAO  CAQ  NAW  CAP    12.36  30.0  1
 QTH  Var_03    CAQ  CAO  CAN  CAP    38.52  30.0  1
 QTH  Var_04    CAV  NAW  CAP  CAN  -168.41  30.0  1
 QTH  Var_05    NAW  CAQ  CAO  CAN   -31.13  30.0  1
 QTH  Var_06    NAW  CAP  CAN  CAO   -30.68  30.0  1
 QTH  Var_07    CAS  CAR  NAX  CAM   -65.14  30.0  2
 QTH  Var_08    CAF  CAS  CAR  NAX   121.79  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
 QTH  plan-1  NAW  0.020
 QTH  plan-1  CAV  0.020
 QTH  plan-1  CAK  0.020
 QTH  plan-1  CAM  0.020
 QTH  plan-1  CAJ  0.020
 QTH  plan-1  CAL  0.020
 QTH  plan-1  NAX  0.020
 QTH  plan-1  CAR  0.020
 QTH  plan-1  H9   0.020
 QTH  plan-1  H10  0.020
 QTH  plan-1  H11  0.020
 QTH  plan-1  H12  0.020
 QTH  plan-2  CAR  0.020
 QTH  plan-2  CAS  0.020
 QTH  plan-2  CAG  0.020
 QTH  plan-2  CAI  0.020
 QTH  plan-2  CAF  0.020
 QTH  plan-2  CAH  0.020
 QTH  plan-2  CAU  0.020
 QTH  plan-2  CAT  0.020
 QTH  plan-2  H15  0.020
 QTH  plan-2  H16  0.020
 QTH  plan-2  H17  0.020
 QTH  plan-2  H18  0.020
 QTH  plan-3  CAU  0.020
 QTH  plan-3  CAT  0.020
 QTH  plan-3  CAD  0.020
 QTH  plan-3  CAB  0.020
 QTH  plan-3  CAA  0.020
 QTH  plan-3  CAC  0.020
 QTH  plan-3  CAE  0.020
 QTH  plan-3  H19  0.020
 QTH  plan-3  H20  0.020
 QTH  plan-3  H21  0.020
 QTH  plan-3  H22  0.020
 QTH  plan-3  H23  0.020

