# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:33:58 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCN(C1)CCc2ccc(cc2)N3CCC(CC3)N4CCCC4
#
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
 1VZ  1VZ  4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine  ligand  57  24  .  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_1VZ
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
 1VZ  CAN  C  CH2   0  -0.282  -6.6298  -0.7241  -0.8499
 1VZ  CAG  C  CH2   0  -0.465  -8.0620  -0.2931  -0.5311
 1VZ  CAH  C  CH2   0  -0.462  -7.9277   1.1751  -0.0834
 1VZ  CAO  C  CH2   0  -0.281  -6.4336   1.4701  -0.2037
 1VZ  NAX  N  NT    0  -0.435  -5.7993   0.1676  -0.0520
 1VZ  CAU  C  CH1   0  -0.032  -4.3947   0.1524  -0.4170
 1VZ  CAK  C  CH2   0  -0.456  -3.5842   1.1234   0.4371
 1VZ  CAR  C  CH2   0  -0.301  -2.1027   1.0514   0.1114
 1VZ  CAJ  C  CH2   0  -0.453  -3.7862  -1.2373  -0.2551
 1VZ  CAQ  C  CH2   0  -0.306  -2.2979  -1.2473  -0.5701
 1VZ  NAW  N  NT    0  -0.503  -1.5831  -0.3019   0.2624
 1VZ  CAT  C  CR6   0   0.336  -0.1912  -0.4226   0.3310
 1VZ  CAD  C  CR16  0  -0.309   0.5214   0.3032   1.2972
 1VZ  CAB  C  CR16  0  -0.294   1.8946   0.1916   1.4070
 1VZ  CAC  C  CR16  0  -0.340   0.5422  -1.2683  -0.5051
 1VZ  CAA  C  CR16  0  -0.304   1.9220  -1.3817  -0.3729
 1VZ  CAS  C  CR6   0   0.107   2.6289  -0.6556   0.5759
 1VZ  CAI  C  CH2   0  -0.530   4.1262  -0.7330   0.6755
 1VZ  CAP  C  CH2   0  -0.250   4.7906   0.3902  -0.1197
 1VZ  NAV  N  NR5   0  -0.428   6.2269   0.4099   0.0216
 1VZ  CAL  C  CH2   0  -0.272   6.8484   1.5667  -0.5968
 1VZ  CAE  C  CH2   0  -0.462   8.3376   1.2413  -0.5468
 1VZ  CAF  C  CH2   0  -0.468   8.3824  -0.2983  -0.6317
 1VZ  CAM  C  CH2   0  -0.280   6.9128  -0.7338  -0.5576
 1VZ  H1   H  HCH2  0   0.233  -6.4508  -1.7713  -0.6049
 1VZ  H2   H  HCH2  0   0.189  -6.4252  -0.6015  -1.9277
 1VZ  H3   H  HCH2  0   0.233  -8.7114  -0.4093  -1.3982
 1VZ  H4   H  HCH2  0   0.233  -8.4815  -0.9053   0.2677
 1VZ  H5   H  HCH2  0   0.233  -8.5173   1.8583  -0.6938
 1VZ  H6   H  HCH2  0   0.233  -8.2616   1.2973   0.9475
 1VZ  H7   H  HCH2  0   0.188  -6.2079   1.9104  -1.1907
 1VZ  H8   H  HCH2  0   0.233  -6.0897   2.1775   0.5513
 1VZ  H10  H  HCH1  0   0.179  -4.2796   0.4542  -1.4785
 1VZ  H11  H  HCH2  0   0.243  -3.9073   2.1539   0.2782
 1VZ  H12  H  HCH2  0   0.222  -3.7419   0.8894   1.4946
 1VZ  H13  H  HCH2  0   0.209  -1.9351   1.4101  -0.9169
 1VZ  H14  H  HCH2  0   0.254  -1.5640   1.7305   0.7698
 1VZ  H15  H  HCH2  0   0.222  -3.9453  -1.5788   0.7724
 1VZ  H16  H  HCH2  0   0.244  -4.2686  -1.9617  -0.9136
 1VZ  H17  H  HCH2  0   0.249  -1.9114  -2.2509  -0.3855
 1VZ  H18  H  HCH2  0   0.205  -2.1511  -1.0389  -1.6426
 1VZ  H19  H  HCR6  0   0.255  -0.0105   0.9444   1.9891
 1VZ  H20  H  HCR6  0   0.241   2.4066   0.7641   2.1729
 1VZ  H21  H  HCR6  0   0.260   0.0519  -1.8439  -1.2785
 1VZ  H22  H  HCR6  0   0.241   2.4551  -2.0493  -1.0412
 1VZ  H23  H  HCH2  0   0.236   4.4426  -0.6592   1.7197
 1VZ  H24  H  HCH2  0   0.245   4.4688  -1.7034   0.3083
 1VZ  H25  H  HCH2  0   0.187   4.4871   0.3068  -1.1796
 1VZ  H26  H  HCH2  0   0.231   4.3998   1.3481   0.2369
 1VZ  H28  H  HCH2  0   0.187   6.5231   1.6945  -1.6441
 1VZ  H29  H  HCH2  0   0.231   6.5853   2.4828  -0.0626
 1VZ  H30  H  HCH2  0   0.232   8.8847   1.7251  -1.3555
 1VZ  H31  H  HCH2  0   0.232   8.7711   1.5871   0.3922
 1VZ  H32  H  HCH2  0   0.233   8.8439  -0.6477  -1.5550
 1VZ  H33  H  HCH2  0   0.235   8.9593  -0.7173   0.1929
 1VZ  H34  H  HCH2  0   0.231   6.7737  -1.6321   0.0468
 1VZ  H35  H  HCH2  0   0.189   6.5307  -0.9585  -1.5683

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
 1VZ  CAP  CAI  single    1.528  0.020  1.528
 1VZ  CAP  NAV  single    1.443  0.020  1.443
 1VZ  CAM  NAV  single    1.454  0.020  1.454
 1VZ  CAM  CAF  single    1.535  0.020  1.535
 1VZ  CAI  CAS  single    1.503  0.020  1.503
 1VZ  NAV  CAL  single    1.452  0.020  1.452
 1VZ  CAF  CAE  single    1.543  0.020  1.543
 1VZ  CAS  CAA  aromatic  1.388  0.020  1.388
 1VZ  CAS  CAB  aromatic  1.396  0.020  1.396
 1VZ  CAA  CAC  aromatic  1.391  0.020  1.391
 1VZ  CAL  CAE  single    1.525  0.020  1.525
 1VZ  CAB  CAD  aromatic  1.382  0.020  1.382
 1VZ  CAC  CAT  aromatic  1.397  0.020  1.397
 1VZ  CAD  CAT  aromatic  1.403  0.020  1.403
 1VZ  CAT  NAW  single    1.399  0.020  1.399
 1VZ  NAW  CAQ  single    1.448  0.020  1.448
 1VZ  NAW  CAR  single    1.457  0.020  1.457
 1VZ  CAQ  CAJ  single    1.521  0.020  1.521
 1VZ  CAR  CAK  single    1.519  0.020  1.519
 1VZ  CAJ  CAU  single    1.526  0.020  1.526
 1VZ  CAK  CAU  single    1.526  0.020  1.526
 1VZ  CAU  NAX  single    1.451  0.020  1.451
 1VZ  NAX  CAO  single    1.457  0.020  1.457
 1VZ  NAX  CAN  single    1.457  0.020  1.457
 1VZ  CAO  CAH  single    1.528  0.020  1.528
 1VZ  CAN  CAG  single    1.529  0.020  1.529
 1VZ  CAH  CAG  single    1.541  0.020  1.541
 1VZ  CAN  H1   single    0.970  0.020  1.090
 1VZ  CAN  H2   single    0.970  0.020  1.090
 1VZ  CAG  H3   single    0.970  0.020  1.090
 1VZ  CAG  H4   single    0.970  0.020  1.090
 1VZ  CAH  H5   single    0.970  0.020  1.090
 1VZ  CAH  H6   single    0.970  0.020  1.090
 1VZ  CAO  H7   single    0.970  0.020  1.090
 1VZ  CAO  H8   single    0.970  0.020  1.090
 1VZ  CAU  H10  single    0.970  0.020  1.090
 1VZ  CAK  H11  single    0.970  0.020  1.090
 1VZ  CAK  H12  single    0.970  0.020  1.090
 1VZ  CAR  H13  single    0.970  0.020  1.090
 1VZ  CAR  H14  single    0.970  0.020  1.090
 1VZ  CAJ  H15  single    0.970  0.020  1.090
 1VZ  CAJ  H16  single    0.970  0.020  1.090
 1VZ  CAQ  H17  single    0.970  0.020  1.090
 1VZ  CAQ  H18  single    0.970  0.020  1.090
 1VZ  CAD  H19  single    0.930  0.020  1.080
 1VZ  CAB  H20  single    0.930  0.020  1.080
 1VZ  CAC  H21  single    0.930  0.020  1.080
 1VZ  CAA  H22  single    0.930  0.020  1.080
 1VZ  CAI  H23  single    0.970  0.020  1.090
 1VZ  CAI  H24  single    0.970  0.020  1.090
 1VZ  CAP  H25  single    0.970  0.020  1.090
 1VZ  CAP  H26  single    0.970  0.020  1.090
 1VZ  CAL  H28  single    0.970  0.020  1.090
 1VZ  CAL  H29  single    0.970  0.020  1.090
 1VZ  CAE  H30  single    0.970  0.020  1.090
 1VZ  CAE  H31  single    0.970  0.020  1.090
 1VZ  CAF  H32  single    0.970  0.020  1.090
 1VZ  CAF  H33  single    0.970  0.020  1.090
 1VZ  CAM  H34  single    0.970  0.020  1.090
 1VZ  CAM  H35  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
 1VZ  H2   CAN  H1   107.20  3.000
 1VZ  H2   CAN  NAX  111.18  3.000
 1VZ  H1   CAN  NAX  111.79  3.000
 1VZ  H2   CAN  CAG  110.23  3.000
 1VZ  H1   CAN  CAG  112.18  3.000
 1VZ  NAX  CAN  CAG  104.32  3.000
 1VZ  H4   CAG  H3   107.09  3.000
 1VZ  H4   CAG  CAH  110.83  3.000
 1VZ  H3   CAG  CAH  112.63  3.000
 1VZ  H4   CAG  CAN  110.78  3.000
 1VZ  H3   CAG  CAN  111.24  3.000
 1VZ  CAH  CAG  CAN  104.33  3.000
 1VZ  H6   CAH  H5   107.08  3.000
 1VZ  H6   CAH  CAO  110.63  3.000
 1VZ  H5   CAH  CAO  111.35  3.000
 1VZ  H6   CAH  CAG  110.78  3.000
 1VZ  H5   CAH  CAG  112.80  3.000
 1VZ  CAO  CAH  CAG  104.26  3.000
 1VZ  H8   CAO  H7   107.20  3.000
 1VZ  H8   CAO  NAX  111.76  3.000
 1VZ  H7   CAO  NAX  111.14  3.000
 1VZ  H8   CAO  CAH  112.29  3.000
 1VZ  H7   CAO  CAH  110.33  3.000
 1VZ  NAX  CAO  CAH  104.19  3.000
 1VZ  CAU  NAX  CAO  113.87  3.000
 1VZ  CAO  NAX  CAN  104.00  3.000
 1VZ  CAU  NAX  CAN  114.06  3.000
 1VZ  H10  CAU  CAJ  107.93  3.000
 1VZ  H10  CAU  CAK  107.89  3.000
 1VZ  CAJ  CAU  CAK  107.96  3.000
 1VZ  H10  CAU  NAX  109.76  3.000
 1VZ  CAK  CAU  NAX  111.50  3.000
 1VZ  CAJ  CAU  NAX  111.64  3.000
 1VZ  H12  CAK  H11  107.44  3.000
 1VZ  H12  CAK  CAR  109.73  3.000
 1VZ  H11  CAK  CAR  107.60  3.000
 1VZ  H12  CAK  CAU  109.16  3.000
 1VZ  H11  CAK  CAU  111.23  3.000
 1VZ  CAR  CAK  CAU  111.59  3.000
 1VZ  H14  CAR  H13  106.62  3.000
 1VZ  H14  CAR  NAW  109.89  3.000
 1VZ  H13  CAR  NAW  110.16  3.000
 1VZ  H14  CAR  CAK  108.88  3.000
 1VZ  H13  CAR  CAK  109.46  3.000
 1VZ  NAW  CAR  CAK  111.70  3.000
 1VZ  H16  CAJ  H15  107.16  3.000
 1VZ  H16  CAJ  CAQ  107.65  3.000
 1VZ  H15  CAJ  CAQ  109.54  3.000
 1VZ  H16  CAJ  CAU  111.37  3.000
 1VZ  H15  CAJ  CAU  109.02  3.000
 1VZ  CAQ  CAJ  CAU  111.97  3.000
 1VZ  H18  CAQ  H17  106.93  3.000
 1VZ  H18  CAQ  NAW  111.72  3.000
 1VZ  H17  CAQ  NAW  109.16  3.000
 1VZ  H18  CAQ  CAJ  109.30  3.000
 1VZ  H17  CAQ  CAJ  108.52  3.000
 1VZ  NAW  CAQ  CAJ  111.07  3.000
 1VZ  CAT  NAW  CAQ  117.58  3.000
 1VZ  CAQ  NAW  CAR  111.75  3.000
 1VZ  CAT  NAW  CAR  116.10  3.000
 1VZ  CAC  CAT  CAD  117.30  3.000
 1VZ  CAD  CAT  NAW  119.64  3.000
 1VZ  CAC  CAT  NAW  123.04  3.000
 1VZ  H19  CAD  CAB  119.01  3.000
 1VZ  H19  CAD  CAT  119.80  3.000
 1VZ  CAB  CAD  CAT  121.18  3.000
 1VZ  H20  CAB  CAS  119.51  3.000
 1VZ  H20  CAB  CAD  118.85  3.000
 1VZ  CAS  CAB  CAD  121.63  3.000
 1VZ  H21  CAC  CAA  118.32  3.000
 1VZ  H21  CAC  CAT  120.80  3.000
 1VZ  CAA  CAC  CAT  120.88  3.000
 1VZ  H22  CAA  CAS  119.52  3.000
 1VZ  H22  CAA  CAC  118.63  3.000
 1VZ  CAS  CAA  CAC  121.84  3.000
 1VZ  CAI  CAS  CAA  121.72  3.000
 1VZ  CAA  CAS  CAB  117.17  3.000
 1VZ  CAI  CAS  CAB  121.07  3.000
 1VZ  H24  CAI  H23  106.86  3.000
 1VZ  H24  CAI  CAP  109.97  3.000
 1VZ  H23  CAI  CAP  108.75  3.000
 1VZ  H24  CAI  CAS  109.63  3.000
 1VZ  H23  CAI  CAS  110.37  3.000
 1VZ  CAP  CAI  CAS  111.15  3.000
 1VZ  H26  CAP  H25  106.29  3.000
 1VZ  H26  CAP  NAV  108.15  3.000
 1VZ  H25  CAP  NAV  111.59  3.000
 1VZ  H26  CAP  CAI  108.58  3.000
 1VZ  H25  CAP  CAI  108.91  3.000
 1VZ  NAV  CAP  CAI  113.06  3.000
 1VZ  CAM  NAV  CAL  104.79  3.000
 1VZ  CAL  NAV  CAP  113.28  3.000
 1VZ  CAM  NAV  CAP  114.82  3.000
 1VZ  H29  CAL  H28  107.20  3.000
 1VZ  H29  CAL  CAE  113.45  3.000
 1VZ  H28  CAL  CAE  110.09  3.000
 1VZ  H29  CAL  NAV  110.91  3.000
 1VZ  H28  CAL  NAV  111.73  3.000
 1VZ  CAE  CAL  NAV  103.54  3.000
 1VZ  H31  CAE  H30  107.38  3.000
 1VZ  H31  CAE  CAF  110.63  3.000
 1VZ  H30  CAE  CAF  112.81  3.000
 1VZ  H31  CAE  CAL  110.41  3.000
 1VZ  H30  CAE  CAL  111.79  3.000
 1VZ  CAF  CAE  CAL  103.86  3.000
 1VZ  H33  CAF  H32  107.07  3.000
 1VZ  H33  CAF  CAM  111.18  3.000
 1VZ  H32  CAF  CAM  110.82  3.000
 1VZ  H33  CAF  CAE  110.94  3.000
 1VZ  H32  CAF  CAE  112.26  3.000
 1VZ  CAM  CAF  CAE  104.64  3.000
 1VZ  H35  CAM  H34  107.18  3.000
 1VZ  H35  CAM  CAF  110.19  3.000
 1VZ  H34  CAM  CAF  112.47  3.000
 1VZ  H35  CAM  NAV  111.20  3.000
 1VZ  H34  CAM  NAV  111.51  3.000
 1VZ  CAF  CAM  NAV  104.35  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
 1VZ  CONST_01  CAS  CAA  CAC  CAT     0.00   0.0  0
 1VZ  CONST_02  CAS  CAB  CAD  CAT     0.00   0.0  0
 1VZ  CONST_03  CAA  CAS  CAB  CAD     0.00   0.0  0
 1VZ  CONST_04  CAA  CAC  CAT  CAD     0.00   0.0  0
 1VZ  CONST_05  CAC  CAA  CAS  CAB     0.00   0.0  0
 1VZ  CONST_06  CAC  CAT  CAD  CAB     0.00   0.0  0
 1VZ  CONST_07  CAA  CAC  CAT  NAW   180.00   0.0  0
 1VZ  CONST_08  CAB  CAD  CAT  NAW   180.00   0.0  0
 1VZ  CONST_09  CAI  CAS  CAB  CAD   180.00   0.0  0
 1VZ  CONST_10  CAI  CAS  CAA  CAC   180.00   0.0  0
 1VZ  CONST_11  H21  CAC  CAT  NAW     0.00   0.0  0
 1VZ  CONST_12  H19  CAD  CAT  NAW     0.00   0.0  0
 1VZ  CONST_13  H22  CAA  CAC  CAT   180.00   0.0  0
 1VZ  CONST_14  H20  CAB  CAD  CAT   180.00   0.0  0
 1VZ  Var_01    CAH  CAO  NAX  CAN    42.64  30.0  1
 1VZ  Var_02    CAO  CAH  CAG  CAN     0.86  30.0  1
 1VZ  Var_03    CAU  NAX  CAN  CAG  -166.68  30.0  1
 1VZ  Var_04    NAX  CAO  CAH  CAG   -26.06  30.0  1
 1VZ  Var_05    NAX  CAN  CAG  CAH    24.62  30.0  1
 1VZ  Var_06    NAW  CAQ  CAJ  CAU    57.00  30.0  1
 1VZ  Var_07    NAW  CAR  CAK  CAU   -56.29  30.0  1
 1VZ  Var_08    CAT  NAW  CAR  CAK  -163.91  30.0  1
 1VZ  Var_09    CAC  CAT  NAW  CAR  -126.46  30.0  2
 1VZ  Var_10    CAJ  CAQ  NAW  CAR   -57.42  30.0  1
 1VZ  Var_11    CAE  CAF  CAM  NAV   -19.55  30.0  1
 1VZ  Var_12    CAF  CAE  CAL  NAV    30.22  30.0  1
 1VZ  Var_13    CAF  CAM  NAV  CAL    39.77  30.0  1
 1VZ  Var_14    CAM  CAF  CAE  CAL    -6.40  30.0  1
 1VZ  Var_15    CAM  NAV  CAL  CAE   -44.09  30.0  1
 1VZ  Var_16    CAP  CAI  CAS  CAB   -83.25  30.0  3
 1VZ  Var_17    NAV  CAP  CAI  CAS   176.02  30.0  1

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
 1VZ  chir_01  CAU  CAJ  CAK  NAX  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
 1VZ  plan-1  NAW  0.020
 1VZ  plan-1  CAT  0.020
 1VZ  plan-1  CAD  0.020
 1VZ  plan-1  CAB  0.020
 1VZ  plan-1  CAC  0.020
 1VZ  plan-1  CAA  0.020
 1VZ  plan-1  CAS  0.020
 1VZ  plan-1  CAI  0.020
 1VZ  plan-1  H19  0.020
 1VZ  plan-1  H20  0.020
 1VZ  plan-1  H21  0.020
 1VZ  plan-1  H22  0.020

