# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 18:39:10 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNCC4
#
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
 75T  75T  2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine  ligand  53  27  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_75T
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
 75T  CAO  C  CH2   0  -0.407  -6.4415   0.6702   1.0720
 75T  CAM  C  CH2   0  -0.295  -7.5093   1.6939   0.7159
 75T  NAS  N  NH1   0  -0.595  -8.1417   1.3357  -0.5410
 75T  CAN  C  CH2   0  -0.295  -7.1891   1.3305  -1.6364
 75T  CAP  C  CH2   0  -0.406  -6.1066   0.2920  -1.3804
 75T  CBA  C  CH1   0  -0.350  -5.4007   0.5595  -0.0463
 75T  CAX  C  CR6   0   0.225  -4.3436  -0.4751   0.2435
 75T  CAL  C  CR16  0  -0.417  -2.9958  -0.1343   0.2079
 75T  CAF  C  CR16  0  -0.338  -4.6851  -1.7990   0.5205
 75T  CAC  C  CR16  0  -0.222  -3.6984  -2.7427   0.7616
 75T  CAE  C  CR16  0  -0.339  -2.3585  -2.3855   0.7291
 75T  CAW  C  CR6   0   0.123  -1.9873  -1.0710   0.4462
 75T  CAV  C  CR6   0   0.067  -0.5650  -0.6799   0.3949
 75T  CAK  C  CR16  0  -0.301   0.4043  -1.5504  -0.0955
 75T  CAI  C  CR16  0  -0.362   1.7466  -1.1991  -0.1502
 75T  CAJ  C  CR16  0  -0.295  -0.1393   0.5782   0.8331
 75T  CAH  C  CR16  0  -0.335   1.1914   0.9452   0.7862
 75T  CAU  C  CR6   0   0.392   2.1483   0.0574   0.2933
 75T  OAT  O  O2    0  -0.479   3.4232   0.4982   0.2830
 75T  CAQ  C  CH2   0  -0.219   4.4329  -0.3753  -0.1605
 75T  CAZ  C  CR6   0  -0.039   5.7652   0.3086  -0.0626
 75T  CAG  C  CR16  0  -0.182   5.9136   1.6088   0.3937
 75T  CAB  C  CR16  0  -0.324   7.1828   2.1675   0.4500
 75T  CAD  C  CR16  0  -0.079   8.2559   1.3979   0.0422
 75T  NAR  N  N     0  -0.421   8.1270   0.1507  -0.3979
 75T  CAY  C  CR6   0   0.219   6.9163  -0.3923  -0.4523
 75T  CAA  C  CH3   0  -0.753   6.8213  -1.8045  -0.9457
 75T  H1   H  HCH2  0   0.233  -5.9583   0.9528   2.0103
 75T  H2   H  HCH2  0   0.217  -6.9200  -0.2999   1.2350
 75T  H3   H  HCH2  0   0.232  -8.2701   1.7235   1.4987
 75T  H4   H  HCH2  0   0.186  -7.0463   2.6949   0.6849
 75T  H5   H  HNH1  0   0.351  -8.8842   1.9922  -0.7433
 75T  H7   H  HCH2  0   0.232  -7.7159   1.0971  -2.5639
 75T  H8   H  HCH2  0   0.186  -6.7088   2.3130  -1.7820
 75T  H9   H  HCH2  0   0.218  -6.5590  -0.7045  -1.3638
 75T  H10  H  HCH2  0   0.233  -5.3823   0.3031  -2.1982
 75T  H11  H  HCH1  0   0.232  -4.9016   1.5330  -0.1276
 75T  H12  H  HCR6  0   0.244  -2.7251   0.8868  -0.0378
 75T  H13  H  HCR6  0   0.245  -5.7255  -2.1012   0.5501
 75T  H14  H  HCR6  0   0.253  -3.9744  -3.7652   0.9858
 75T  H15  H  HCR6  0   0.249  -1.6022  -3.1304   0.9432
 75T  H16  H  HCR6  0   0.258   0.1159  -2.5250  -0.4687
 75T  H17  H  HCR6  0   0.282   2.4537  -1.9142  -0.5482
 75T  H18  H  HCR6  0   0.255  -0.8567   1.2811   1.2385
 75T  H19  H  HCR6  0   0.266   1.5009   1.9202   1.1413
 75T  H20  H  HCH2  0   0.248   4.4380  -1.2929   0.4422
 75T  H21  H  HCH2  0   0.247   4.2505  -0.6796  -1.1994
 75T  H22  H  HCR6  0   0.266   5.0560   2.1893   0.7046
 75T  H23  H  HCR6  0   0.268   7.3337   3.1785   0.8026
 75T  H24  H  HCR6  0   0.260   9.2633   1.7984   0.0692
 75T  H25  H  HCH3  0   0.250   6.1410  -1.8924  -1.7957
 75T  H26  H  HCH3  0   0.262   7.8001  -2.1648  -1.2535
 75T  H27  H  HCH3  0   0.254   6.4437  -2.4733  -0.1685

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
 75T  OAT  CAQ  single    1.407  0.020  1.407
 75T  OAT  CAU  single    1.349  0.020  1.349
 75T  CAQ  CAZ  single    1.501  0.020  1.501
 75T  CAU  CAH  aromatic  1.395  0.020  1.395
 75T  CAU  CAI  aromatic  1.392  0.020  1.392
 75T  CAH  CAJ  aromatic  1.381  0.020  1.381
 75T  CAA  CAY  single    1.499  0.020  1.499
 75T  CAZ  CAY  aromatic  1.403  0.020  1.403
 75T  CAZ  CAG  aromatic  1.386  0.020  1.386
 75T  CAI  CAK  aromatic  1.389  0.020  1.389
 75T  CAJ  CAV  aromatic  1.399  0.020  1.399
 75T  CAY  NAR  aromatic  1.328  0.020  1.328
 75T  CAG  CAB  aromatic  1.388  0.020  1.388
 75T  CAK  CAV  aromatic  1.392  0.020  1.392
 75T  CAV  CAW  single    1.476  0.020  1.476
 75T  CAE  CAW  aromatic  1.395  0.020  1.395
 75T  CAE  CAC  aromatic  1.387  0.020  1.387
 75T  NAR  CAD  aromatic  1.329  0.020  1.329
 75T  CAW  CAL  aromatic  1.397  0.020  1.397
 75T  CAC  CAF  aromatic  1.387  0.020  1.387
 75T  CAB  CAD  aromatic  1.382  0.020  1.382
 75T  CAL  CAX  aromatic  1.391  0.020  1.391
 75T  CAF  CAX  aromatic  1.395  0.020  1.395
 75T  CAX  CBA  single    1.507  0.020  1.507
 75T  CBA  CAP  single    1.533  0.020  1.533
 75T  CBA  CAO  single    1.532  0.020  1.532
 75T  CAP  CAN  single    1.522  0.020  1.522
 75T  CAO  CAM  single    1.522  0.020  1.522
 75T  CAN  NAS  single    1.452  0.020  1.452
 75T  CAM  NAS  single    1.452  0.020  1.452
 75T  CAO  H1   single    0.970  0.020  1.090
 75T  CAO  H2   single    0.970  0.020  1.090
 75T  CAM  H3   single    0.970  0.020  1.090
 75T  CAM  H4   single    0.970  0.020  1.090
 75T  NAS  H5   single    0.890  0.020  1.040
 75T  CAN  H7   single    0.970  0.020  1.090
 75T  CAN  H8   single    0.970  0.020  1.090
 75T  CAP  H9   single    0.970  0.020  1.090
 75T  CAP  H10  single    0.970  0.020  1.090
 75T  CBA  H11  single    0.970  0.020  1.090
 75T  CAL  H12  single    0.930  0.020  1.080
 75T  CAF  H13  single    0.930  0.020  1.080
 75T  CAC  H14  single    0.930  0.020  1.080
 75T  CAE  H15  single    0.930  0.020  1.080
 75T  CAK  H16  single    0.930  0.020  1.080
 75T  CAI  H17  single    0.930  0.020  1.080
 75T  CAJ  H18  single    0.930  0.020  1.080
 75T  CAH  H19  single    0.930  0.020  1.080
 75T  CAQ  H20  single    0.970  0.020  1.090
 75T  CAQ  H21  single    0.970  0.020  1.090
 75T  CAG  H22  single    0.930  0.020  1.080
 75T  CAB  H23  single    0.930  0.020  1.080
 75T  CAD  H24  single    0.930  0.020  1.080
 75T  CAA  H25  single    0.970  0.020  1.090
 75T  CAA  H26  single    0.970  0.020  1.090
 75T  CAA  H27  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
 75T  H2   CAO  H1   107.15  3.000
 75T  H2   CAO  CBA  109.99  3.000
 75T  H1   CAO  CBA  110.20  3.000
 75T  H2   CAO  CAM  108.94  3.000
 75T  H1   CAO  CAM  109.72  3.000
 75T  CBA  CAO  CAM  110.77  3.000
 75T  H4   CAM  H3   106.73  3.000
 75T  H4   CAM  NAS  112.48  3.000
 75T  H3   CAM  NAS  108.90  3.000
 75T  H4   CAM  CAO  108.81  3.000
 75T  H3   CAM  CAO  109.84  3.000
 75T  NAS  CAM  CAO  110.02  3.000
 75T  H5   NAS  CAN  109.46  3.000
 75T  H5   NAS  CAM  109.43  3.000
 75T  CAN  NAS  CAM  111.61  3.000
 75T  H8   CAN  H7   106.75  3.000
 75T  H8   CAN  CAP  108.69  3.000
 75T  H7   CAN  CAP  109.89  3.000
 75T  H8   CAN  NAS  112.46  3.000
 75T  H7   CAN  NAS  108.97  3.000
 75T  CAP  CAN  NAS  110.02  3.000
 75T  H10  CAP  H9   107.13  3.000
 75T  H10  CAP  CBA  110.14  3.000
 75T  H9   CAP  CBA  109.63  3.000
 75T  H10  CAP  CAN  109.80  3.000
 75T  H9   CAP  CAN  109.27  3.000
 75T  CBA  CAP  CAN  110.79  3.000
 75T  H11  CBA  CAX  107.71  3.000
 75T  H11  CBA  CAP  107.45  3.000
 75T  CAX  CBA  CAP  111.75  3.000
 75T  H11  CBA  CAO  107.40  3.000
 75T  CAP  CBA  CAO  109.58  3.000
 75T  CAX  CBA  CAO  112.69  3.000
 75T  CAF  CAX  CAL  118.36  3.000
 75T  CAF  CAX  CBA  121.19  3.000
 75T  CAL  CAX  CBA  120.44  3.000
 75T  H12  CAL  CAW  119.32  3.000
 75T  H12  CAL  CAX  118.59  3.000
 75T  CAW  CAL  CAX  122.07  3.000
 75T  H13  CAF  CAC  119.25  3.000
 75T  H13  CAF  CAX  120.34  3.000
 75T  CAC  CAF  CAX  120.41  3.000
 75T  H14  CAC  CAE  119.63  3.000
 75T  H14  CAC  CAF  119.83  3.000
 75T  CAE  CAC  CAF  120.53  3.000
 75T  H15  CAE  CAW  120.17  3.000
 75T  H15  CAE  CAC  119.52  3.000
 75T  CAW  CAE  CAC  120.30  3.000
 75T  CAV  CAW  CAE  120.88  3.000
 75T  CAE  CAW  CAL  118.32  3.000
 75T  CAV  CAW  CAL  120.80  3.000
 75T  CAJ  CAV  CAK  117.44  3.000
 75T  CAK  CAV  CAW  121.17  3.000
 75T  CAJ  CAV  CAW  121.39  3.000
 75T  H16  CAK  CAI  118.15  3.000
 75T  H16  CAK  CAV  119.92  3.000
 75T  CAI  CAK  CAV  121.92  3.000
 75T  H17  CAI  CAU  121.70  3.000
 75T  H17  CAI  CAK  118.63  3.000
 75T  CAU  CAI  CAK  119.67  3.000
 75T  H18  CAJ  CAH  118.58  3.000
 75T  H18  CAJ  CAV  119.96  3.000
 75T  CAH  CAJ  CAV  121.45  3.000
 75T  H19  CAH  CAU  119.52  3.000
 75T  H19  CAH  CAJ  120.23  3.000
 75T  CAU  CAH  CAJ  120.24  3.000
 75T  OAT  CAU  CAH  116.29  3.000
 75T  CAH  CAU  CAI  119.28  3.000
 75T  OAT  CAU  CAI  124.44  3.000
 75T  CAQ  OAT  CAU  118.54  3.000
 75T  H21  CAQ  H20  106.78  3.000
 75T  H21  CAQ  CAZ  109.60  3.000
 75T  H20  CAQ  CAZ  109.93  3.000
 75T  H21  CAQ  OAT  110.57  3.000
 75T  H20  CAQ  OAT  110.44  3.000
 75T  CAZ  CAQ  OAT  109.49  3.000
 75T  CAY  CAZ  CAG  118.18  3.000
 75T  CAG  CAZ  CAQ  122.96  3.000
 75T  CAY  CAZ  CAQ  118.86  3.000
 75T  H22  CAG  CAB  119.84  3.000
 75T  H22  CAG  CAZ  120.89  3.000
 75T  CAB  CAG  CAZ  119.27  3.000
 75T  H23  CAB  CAD  120.57  3.000
 75T  H23  CAB  CAG  121.14  3.000
 75T  CAD  CAB  CAG  118.29  3.000
 75T  H24  CAD  NAR  116.42  3.000
 75T  H24  CAD  CAB  120.55  3.000
 75T  NAR  CAD  CAB  123.03  3.000
 75T  CAY  NAR  CAD  119.06  3.000
 75T  CAA  CAY  NAR  117.16  3.000
 75T  NAR  CAY  CAZ  122.17  3.000
 75T  CAA  CAY  CAZ  120.67  3.000
 75T  H27  CAA  H26  108.03  3.000
 75T  H27  CAA  H25  106.80  3.000
 75T  H26  CAA  H25  108.28  3.000
 75T  H27  CAA  CAY  111.37  3.000
 75T  H26  CAA  CAY  110.38  3.000
 75T  H25  CAA  CAY  111.80  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
 75T  CONST_01  CAV  CAW  CAL  CAX   180.00   0.0  0
 75T  CONST_02  CAE  CAW  CAL  CAX     0.00   0.0  0
 75T  CONST_03  CAE  CAC  CAF  CAX     0.00   0.0  0
 75T  CONST_06  CAC  CAE  CAW  CAL     0.00   0.0  0
 75T  CONST_07  CAC  CAF  CAX  CAL     0.00   0.0  0
 75T  CONST_08  CAW  CAE  CAC  CAF     0.00   0.0  0
 75T  CONST_09  CAW  CAL  CAX  CAF     0.00   0.0  0
 75T  CONST_10  CAV  CAW  CAE  CAC   180.00   0.0  0
 75T  CONST_13  CAH  CAJ  CAV  CAW   180.00   0.0  0
 75T  CONST_14  CAI  CAK  CAV  CAW   180.00   0.0  0
 75T  CONST_15  CAU  CAH  CAJ  CAV     0.00   0.0  0
 75T  CONST_16  CAU  CAI  CAK  CAV     0.00   0.0  0
 75T  CONST_17  CAH  CAU  CAI  CAK     0.00   0.0  0
 75T  CONST_18  CAH  CAJ  CAV  CAK     0.00   0.0  0
 75T  CONST_19  CAJ  CAH  CAU  CAI     0.00   0.0  0
 75T  CONST_20  CAJ  CAV  CAK  CAI     0.00   0.0  0
 75T  CONST_21  CAD  NAR  CAY  CAZ     0.00   0.0  0
 75T  CONST_22  CAD  CAB  CAG  CAZ     0.00   0.0  0
 75T  CONST_23  NAR  CAY  CAZ  CAG     0.00   0.0  0
 75T  CONST_24  NAR  CAD  CAB  CAG     0.00   0.0  0
 75T  CONST_25  CAY  CAZ  CAG  CAB     0.00   0.0  0
 75T  CONST_26  CAY  NAR  CAD  CAB     0.00   0.0  0
 75T  CONST_27  CAW  CAL  CAX  CBA   180.00   0.0  0
 75T  CONST_28  CAC  CAF  CAX  CBA   180.00   0.0  0
 75T  CONST_29  OAT  CAU  CAI  CAK   180.00   0.0  0
 75T  CONST_30  OAT  CAU  CAH  CAJ   180.00   0.0  0
 75T  CONST_31  NAR  CAY  CAZ  CAQ   180.00   0.0  0
 75T  CONST_32  CAB  CAG  CAZ  CAQ   180.00   0.0  0
 75T  CONST_33  CAA  CAY  CAZ  CAG   180.00   0.0  0
 75T  CONST_34  CAA  CAY  NAR  CAD   180.00   0.0  0
 75T  CONST_35  H12  CAL  CAX  CBA     0.00   0.0  0
 75T  CONST_36  H13  CAF  CAX  CBA     0.00   0.0  0
 75T  CONST_37  H14  CAC  CAF  CAX   180.00   0.0  0
 75T  CONST_38  H15  CAE  CAW  CAL   180.00   0.0  0
 75T  CONST_39  H18  CAJ  CAV  CAW     0.00   0.0  0
 75T  CONST_40  H16  CAK  CAV  CAW     0.00   0.0  0
 75T  CONST_41  H19  CAH  CAJ  CAV   180.00   0.0  0
 75T  CONST_42  H17  CAI  CAK  CAV   180.00   0.0  0
 75T  CONST_43  H23  CAB  CAG  CAZ   180.00   0.0  0
 75T  CONST_44  H24  CAD  CAB  CAG   180.00   0.0  0
 75T  CONST_45  H22  CAG  CAB  CAD   180.00   0.0  0
 75T  Var_01    CAN  NAS  CAM  CAO   -61.83  30.0  1
 75T  Var_02    CAP  CAN  NAS  CAM    61.78  30.0  1
 75T  Var_03    CBA  CAP  CAN  NAS   -57.15  30.0  1
 75T  Var_04    CBA  CAO  CAM  NAS    57.24  30.0  1
 75T  Var_05    CAZ  CAQ  OAT  CAU  -178.90  30.0  3
 75T  Var_06    CAY  CAZ  CAQ  OAT   179.72  30.0  2
 75T  Var_07    H25  CAA  CAY  CAZ    56.20  30.0  2

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
 75T  chir_01  CBA  CAX  CAP  CAO  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
 75T  plan-1  CBA  0.020
 75T  plan-1  CAX  0.020
 75T  plan-1  CAL  0.020
 75T  plan-1  CAF  0.020
 75T  plan-1  CAC  0.020
 75T  plan-1  CAE  0.020
 75T  plan-1  CAW  0.020
 75T  plan-1  CAV  0.020
 75T  plan-1  H12  0.020
 75T  plan-1  H13  0.020
 75T  plan-1  H14  0.020
 75T  plan-1  H15  0.020
 75T  plan-2  CAW  0.020
 75T  plan-2  CAV  0.020
 75T  plan-2  CAK  0.020
 75T  plan-2  CAI  0.020
 75T  plan-2  CAJ  0.020
 75T  plan-2  CAH  0.020
 75T  plan-2  CAU  0.020
 75T  plan-2  OAT  0.020
 75T  plan-2  H16  0.020
 75T  plan-2  H17  0.020
 75T  plan-2  H18  0.020
 75T  plan-2  H19  0.020
 75T  plan-3  CAQ  0.020
 75T  plan-3  CAZ  0.020
 75T  plan-3  CAG  0.020
 75T  plan-3  CAB  0.020
 75T  plan-3  CAD  0.020
 75T  plan-3  NAR  0.020
 75T  plan-3  CAY  0.020
 75T  plan-3  CAA  0.020
 75T  plan-3  H22  0.020
 75T  plan-3  H23  0.020
 75T  plan-3  H24  0.020

