# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:36:31 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
#
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
 75S  75S  1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine  ligand  51  29  .  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_75S
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
 75S  CAN  C   CH2   0  -0.302   7.0783   0.1491  -0.0875
 75S  CAL  C   CH2   0  -0.326   8.0811  -0.9801   0.0967
 75S  NAS  N   NH1   0  -0.578   7.8446  -2.1187  -0.7721
 75S  CAM  C   CH2   0  -0.317   6.4787  -2.5784  -0.6209
 75S  CAO  C   CH2   0  -0.305   5.4223  -1.4929  -0.8040
 75S  NBC  N   NT    0  -0.508   5.7124  -0.3430   0.0331
 75S  CBA  C   CR6   0   0.565   4.7178   0.5215   0.4069
 75S  CAK  C   CR16  0  -0.489   3.3591   0.2783   0.1209
 75S  NAR  N   N     0  -0.474   5.0873   1.6165   1.0758
 75S  CAF  C   CR16  0  -0.051   4.1557   2.4570   1.4993
 75S  CAH  C   CR16  0  -0.424   2.8007   2.2888   1.2938
 75S  CAX  C   CR6   0   0.202   2.3951   1.1620   0.5757
 75S  CAY  C   CR6   0   0.065   0.9676   0.9194   0.2880
 75S  CAJ  C   CR16  0  -0.271   0.4541  -0.3754   0.2936
 75S  CAV  C   CR6   0  -0.128  -0.8842  -0.5895   0.0198
 75S  CL2  CL  CL    0  -0.079  -1.5225  -2.1913   0.0356
 75S  CAI  C   CR16  0  -0.268   0.1178   1.9848   0.0022
 75S  CAU  C   CR6   0  -0.135  -1.2175   1.7509  -0.2723
 75S  CL1  CL  CL    0  -0.083  -2.2614   3.0702  -0.6508
 75S  CBB  C   CR6   0   0.497  -1.7455   0.4632  -0.2799
 75S  OAT  O   O2    0  -0.476  -3.0341   0.2338  -0.5901
 75S  CAP  C   CH2   0  -0.202  -3.9424   0.2314   0.5076
 75S  CAZ  C   CR6   0  -0.051  -5.2032  -0.4739   0.1058
 75S  CAG  C   CR16  0  -0.174  -5.2644  -1.3119  -0.9970
 75S  CAD  C   CR16  0  -0.324  -6.4586  -1.9498  -1.3000
 75S  CAE  C   CR16  0  -0.079  -7.5467  -1.7259  -0.4773
 75S  NAQ  N   N     0  -0.421  -7.4981  -0.9345   0.5887
 75S  CAW  C   CR6   0   0.219  -6.3590  -0.3185   0.8851
 75S  CAA  C   CH3   0  -0.755  -6.3529   0.5538   2.1045
 75S  H1   H   HCH2  0   0.262   7.2491   0.9223   0.6560
 75S  H2   H   HCH2  0   0.216   7.2244   0.6046  -1.0779
 75S  H3   H   HCH2  0   0.242   9.0862  -0.5926  -0.0783
 75S  H4   H   HCH2  0   0.224   8.0456  -1.3286   1.1337
 75S  H5   H   HNH1  0   0.342   8.0062  -1.8460  -1.7356
 75S  H7   H   HCH2  0   0.245   6.2812  -3.3816  -1.3326
 75S  H8   H   HCH2  0   0.225   6.3726  -3.0035   0.3821
 75S  H9   H   HCH2  0   0.223   5.3655  -1.1994  -1.8620
 75S  H10  H   HCH2  0   0.252   4.4590  -1.9217  -0.5332
 75S  H11  H   HCR6  0   0.271   3.0565  -0.5667  -0.4790
 75S  H12  H   HCR6  0   0.258   4.5128   3.3247   2.0441
 75S  H13  H   HCR6  0   0.261   2.0932   3.0027   1.6921
 75S  H14  H   HCR6  0   0.289   1.0887  -1.2181   0.5337
 75S  H15  H   HCR6  0   0.290   0.4959   2.9980  -0.0233
 75S  H16  H   HCH2  0   0.256  -3.4946  -0.2704   1.3737
 75S  H17  H   HCH2  0   0.251  -4.1549   1.2619   0.8082
 75S  H18  H   HCR6  0   0.267  -4.3952  -1.4731  -1.6197
 75S  H19  H   HCR6  0   0.268  -6.5395  -2.6069  -2.1547
 75S  H20  H   HCR6  0   0.261  -8.4987  -2.2038  -0.6806
 75S  H21  H   HCH3  0   0.253  -5.6088   0.2230   2.8323
 75S  H22  H   HCH3  0   0.254  -6.1138   1.5905   1.8556
 75S  H23  H   HCH3  0   0.261  -7.3280   0.5373   2.5859

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
 75S  CAL  NAS  single    1.452  0.020  1.452
 75S  CAL  CAN  single    1.521  0.020  1.521
 75S  NAS  CAM  single    1.449  0.020  1.449
 75S  CAN  NBC  single    1.457  0.020  1.457
 75S  CAM  CAO  single    1.526  0.020  1.526
 75S  NBC  CAO  single    1.452  0.020  1.452
 75S  NBC  CBA  single    1.370  0.020  1.370
 75S  CBA  NAR  aromatic  1.335  0.020  1.335
 75S  CBA  CAK  aromatic  1.410  0.020  1.410
 75S  NAR  CAF  aromatic  1.324  0.020  1.324
 75S  CAF  CAH  aromatic  1.381  0.020  1.381
 75S  CAK  CAX  aromatic  1.385  0.020  1.385
 75S  CAH  CAX  aromatic  1.396  0.020  1.396
 75S  CAX  CAY  single    1.476  0.020  1.476
 75S  CAY  CAI  aromatic  1.392  0.020  1.392
 75S  CAY  CAJ  aromatic  1.393  0.020  1.393
 75S  CAI  CAU  aromatic  1.383  0.020  1.383
 75S  CAE  CAD  aromatic  1.382  0.020  1.382
 75S  CAE  NAQ  aromatic  1.329  0.020  1.329
 75S  CAD  CAG  aromatic  1.387  0.020  1.387
 75S  CAJ  CAV  aromatic  1.383  0.020  1.383
 75S  NAQ  CAW  aromatic  1.328  0.020  1.328
 75S  CAU  CL1  single    1.724  0.020  1.724
 75S  CAU  CBB  aromatic  1.392  0.020  1.392
 75S  CAG  CAZ  aromatic  1.386  0.020  1.386
 75S  CAV  CBB  aromatic  1.393  0.020  1.393
 75S  CAV  CL2  single    1.724  0.020  1.724
 75S  CAW  CAZ  aromatic  1.403  0.020  1.403
 75S  CAW  CAA  single    1.499  0.020  1.499
 75S  CBB  OAT  single    1.345  0.020  1.345
 75S  CAZ  CAP  single    1.500  0.020  1.500
 75S  OAT  CAP  single    1.425  0.020  1.425
 75S  CAN  H1   single    0.970  0.020  1.090
 75S  CAN  H2   single    0.970  0.020  1.090
 75S  CAL  H3   single    0.970  0.020  1.090
 75S  CAL  H4   single    0.970  0.020  1.090
 75S  NAS  H5   single    0.890  0.020  1.040
 75S  CAM  H7   single    0.970  0.020  1.090
 75S  CAM  H8   single    0.970  0.020  1.090
 75S  CAO  H9   single    0.970  0.020  1.090
 75S  CAO  H10  single    0.970  0.020  1.090
 75S  CAK  H11  single    0.930  0.020  1.080
 75S  CAF  H12  single    0.930  0.020  1.080
 75S  CAH  H13  single    0.930  0.020  1.080
 75S  CAJ  H14  single    0.930  0.020  1.080
 75S  CAI  H15  single    0.930  0.020  1.080
 75S  CAP  H16  single    0.970  0.020  1.090
 75S  CAP  H17  single    0.970  0.020  1.090
 75S  CAG  H18  single    0.930  0.020  1.080
 75S  CAD  H19  single    0.930  0.020  1.080
 75S  CAE  H20  single    0.930  0.020  1.080
 75S  CAA  H21  single    0.970  0.020  1.090
 75S  CAA  H22  single    0.970  0.020  1.090
 75S  CAA  H23  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
 75S  H2   CAN  H1   107.50  3.000
 75S  H2   CAN  NBC  109.82  3.000
 75S  H1   CAN  NBC  109.35  3.000
 75S  H2   CAN  CAL  109.20  3.000
 75S  H1   CAN  CAL  109.99  3.000
 75S  NBC  CAN  CAL  110.93  3.000
 75S  H4   CAL  H3   107.14  3.000
 75S  H4   CAL  NAS  108.18  3.000
 75S  H3   CAL  NAS  109.43  3.000
 75S  H4   CAL  CAN  109.25  3.000
 75S  H3   CAL  CAN  108.91  3.000
 75S  NAS  CAL  CAN  113.73  3.000
 75S  H5   NAS  CAM  109.55  3.000
 75S  H5   NAS  CAL  109.37  3.000
 75S  CAM  NAS  CAL  109.88  3.000
 75S  H8   CAM  H7   107.11  3.000
 75S  H8   CAM  CAO  108.61  3.000
 75S  H7   CAM  CAO  108.67  3.000
 75S  H8   CAM  NAS  108.07  3.000
 75S  H7   CAM  NAS  109.64  3.000
 75S  CAO  CAM  NAS  114.48  3.000
 75S  H10  CAO  H9   107.38  3.000
 75S  H10  CAO  NBC  110.21  3.000
 75S  H9   CAO  NBC  110.72  3.000
 75S  H10  CAO  CAM  107.61  3.000
 75S  H9   CAO  CAM  109.95  3.000
 75S  NBC  CAO  CAM  110.86  3.000
 75S  CBA  NBC  CAO  120.81  3.000
 75S  CBA  NBC  CAN  119.35  3.000
 75S  CAO  NBC  CAN  114.03  3.000
 75S  NAR  CBA  CAK  120.65  3.000
 75S  CAK  CBA  NBC  122.39  3.000
 75S  NAR  CBA  NBC  116.95  3.000
 75S  H11  CAK  CAX  119.14  3.000
 75S  H11  CAK  CBA  121.20  3.000
 75S  CAX  CAK  CBA  119.63  3.000
 75S  CAF  NAR  CBA  119.08  3.000
 75S  H12  CAF  CAH  119.68  3.000
 75S  H12  CAF  NAR  115.89  3.000
 75S  CAH  CAF  NAR  124.43  3.000
 75S  H13  CAH  CAX  122.16  3.000
 75S  H13  CAH  CAF  120.45  3.000
 75S  CAX  CAH  CAF  117.38  3.000
 75S  CAY  CAX  CAH  120.91  3.000
 75S  CAY  CAX  CAK  120.29  3.000
 75S  CAH  CAX  CAK  118.80  3.000
 75S  CAI  CAY  CAJ  119.15  3.000
 75S  CAJ  CAY  CAX  120.56  3.000
 75S  CAI  CAY  CAX  120.30  3.000
 75S  H14  CAJ  CAV  119.41  3.000
 75S  H14  CAJ  CAY  120.58  3.000
 75S  CAV  CAJ  CAY  120.00  3.000
 75S  CBB  CAV  CL2  118.37  3.000
 75S  CL2  CAV  CAJ  120.03  3.000
 75S  CBB  CAV  CAJ  121.60  3.000
 75S  H15  CAI  CAU  119.42  3.000
 75S  H15  CAI  CAY  120.54  3.000
 75S  CAU  CAI  CAY  120.04  3.000
 75S  CBB  CAU  CL1  118.49  3.000
 75S  CBB  CAU  CAI  121.58  3.000
 75S  CL1  CAU  CAI  119.91  3.000
 75S  OAT  CBB  CAU  121.49  3.000
 75S  OAT  CBB  CAV  120.87  3.000
 75S  CAU  CBB  CAV  117.62  3.000
 75S  CAP  OAT  CBB  115.68  3.000
 75S  H17  CAP  H16  107.05  3.000
 75S  H17  CAP  CAZ  110.69  3.000
 75S  H16  CAP  CAZ  109.86  3.000
 75S  H17  CAP  OAT  109.51  3.000
 75S  H16  CAP  OAT  110.42  3.000
 75S  CAZ  CAP  OAT  109.29  3.000
 75S  CAW  CAZ  CAG  118.20  3.000
 75S  CAW  CAZ  CAP  119.46  3.000
 75S  CAG  CAZ  CAP  122.31  3.000
 75S  H18  CAG  CAD  119.85  3.000
 75S  H18  CAG  CAZ  120.84  3.000
 75S  CAD  CAG  CAZ  119.32  3.000
 75S  H19  CAD  CAE  120.67  3.000
 75S  H19  CAD  CAG  121.09  3.000
 75S  CAE  CAD  CAG  118.24  3.000
 75S  H20  CAE  NAQ  116.43  3.000
 75S  H20  CAE  CAD  120.53  3.000
 75S  NAQ  CAE  CAD  123.04  3.000
 75S  CAW  NAQ  CAE  119.12  3.000
 75S  CAA  CAW  NAQ  117.05  3.000
 75S  CAA  CAW  CAZ  120.86  3.000
 75S  NAQ  CAW  CAZ  122.09  3.000
 75S  H23  CAA  H22  108.14  3.000
 75S  H23  CAA  H21  108.14  3.000
 75S  H22  CAA  H21  106.86  3.000
 75S  H23  CAA  CAW  110.34  3.000
 75S  H22  CAA  CAW  111.57  3.000
 75S  H21  CAA  CAW  111.63  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
 75S  CONST_01  CAH  CAF  NAR  CBA     0.00   0.0  0
 75S  CONST_02  CAH  CAX  CAK  CBA     0.00   0.0  0
 75S  CONST_03  CAY  CAX  CAK  CBA   180.00   0.0  0
 75S  CONST_04  CAF  NAR  CBA  CAK     0.00   0.0  0
 75S  CONST_05  CAF  CAH  CAX  CAK     0.00   0.0  0
 75S  CONST_08  CAX  CAK  CBA  NAR     0.00   0.0  0
 75S  CONST_09  CAX  CAH  CAF  NAR     0.00   0.0  0
 75S  CONST_10  CAY  CAX  CAH  CAF   180.00   0.0  0
 75S  CONST_13  CAU  CAI  CAY  CAX   180.00   0.0  0
 75S  CONST_14  CAV  CAJ  CAY  CAX   180.00   0.0  0
 75S  CONST_15  CBB  CAU  CAI  CAY     0.00   0.0  0
 75S  CONST_16  CBB  CAV  CAJ  CAY     0.00   0.0  0
 75S  CONST_17  CAU  CAI  CAY  CAJ     0.00   0.0  0
 75S  CONST_18  CAU  CBB  CAV  CAJ     0.00   0.0  0
 75S  CONST_19  CAI  CAY  CAJ  CAV     0.00   0.0  0
 75S  CONST_20  CAI  CAU  CBB  CAV     0.00   0.0  0
 75S  CONST_21  CAE  CAD  CAG  CAZ     0.00   0.0  0
 75S  CONST_22  CAE  NAQ  CAW  CAZ     0.00   0.0  0
 75S  CONST_23  NAQ  CAE  CAD  CAG     0.00   0.0  0
 75S  CONST_24  NAQ  CAW  CAZ  CAG     0.00   0.0  0
 75S  CONST_25  CAW  NAQ  CAE  CAD     0.00   0.0  0
 75S  CONST_26  CAW  CAZ  CAG  CAD     0.00   0.0  0
 75S  CONST_27  CAF  NAR  CBA  NBC   180.00   0.0  0
 75S  CONST_28  CAX  CAK  CBA  NBC   180.00   0.0  0
 75S  CONST_29  CL1  CAU  CAI  CAY   180.00   0.0  0
 75S  CONST_30  CL2  CAV  CAJ  CAY   180.00   0.0  0
 75S  CONST_31  OAT  CBB  CAV  CAJ   180.00   0.0  0
 75S  CONST_32  CL1  CAU  CBB  CAV   180.00   0.0  0
 75S  CONST_33  CAU  CBB  CAV  CL2   180.00   0.0  0
 75S  CONST_34  OAT  CBB  CAU  CAI   180.00   0.0  0
 75S  CONST_35  CAD  CAG  CAZ  CAP   180.00   0.0  0
 75S  CONST_36  NAQ  CAW  CAZ  CAP   180.00   0.0  0
 75S  CONST_37  CAA  CAW  CAZ  CAG   180.00   0.0  0
 75S  CONST_38  CAA  CAW  NAQ  CAE   180.00   0.0  0
 75S  CONST_39  H11  CAK  CBA  NBC     0.00   0.0  0
 75S  CONST_40  H12  CAF  NAR  CBA   180.00   0.0  0
 75S  CONST_41  H13  CAH  CAX  CAK   180.00   0.0  0
 75S  CONST_42  H15  CAI  CAY  CAX     0.00   0.0  0
 75S  CONST_43  H14  CAJ  CAY  CAX     0.00   0.0  0
 75S  CONST_44  H19  CAD  CAG  CAZ   180.00   0.0  0
 75S  CONST_45  H20  CAE  CAD  CAG   180.00   0.0  0
 75S  CONST_46  H18  CAG  CAD  CAE   180.00   0.0  0
 75S  Var_01    CAM  NAS  CAL  CAN   -53.68  30.0  1
 75S  Var_02    CAM  CAO  NBC  CAN    50.41  30.0  1
 75S  Var_03    NAR  CBA  NBC  CAN   -22.61  30.0  2
 75S  Var_04    CAO  CAM  NAS  CAL    53.06  30.0  1
 75S  Var_05    CAO  NBC  CAN  CAL   -51.42  30.0  1
 75S  Var_06    NBC  CAN  CAL  NAS    53.23  30.0  1
 75S  Var_07    NBC  CAO  CAM  NAS   -51.70  30.0  1
 75S  Var_08    CAZ  CAP  OAT  CBB  -161.01  30.0  3
 75S  Var_09    CAG  CAZ  CAP  OAT    17.61  30.0  1
 75S  Var_10    H21  CAA  CAW  CAZ   -58.76  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
 75S  plan-1  NBC  0.020
 75S  plan-1  CBA  0.020
 75S  plan-1  CAK  0.020
 75S  plan-1  NAR  0.020
 75S  plan-1  CAF  0.020
 75S  plan-1  CAH  0.020
 75S  plan-1  CAX  0.020
 75S  plan-1  CAY  0.020
 75S  plan-1  H11  0.020
 75S  plan-1  H12  0.020
 75S  plan-1  H13  0.020
 75S  plan-2  CAX  0.020
 75S  plan-2  CAY  0.020
 75S  plan-2  CAJ  0.020
 75S  plan-2  CAV  0.020
 75S  plan-2  CL2  0.020
 75S  plan-2  CAI  0.020
 75S  plan-2  CAU  0.020
 75S  plan-2  CL1  0.020
 75S  plan-2  CBB  0.020
 75S  plan-2  OAT  0.020
 75S  plan-2  H14  0.020
 75S  plan-2  H15  0.020
 75S  plan-3  CAP  0.020
 75S  plan-3  CAZ  0.020
 75S  plan-3  CAG  0.020
 75S  plan-3  CAD  0.020
 75S  plan-3  CAE  0.020
 75S  plan-3  NAQ  0.020
 75S  plan-3  CAW  0.020
 75S  plan-3  CAA  0.020
 75S  plan-3  H18  0.020
 75S  plan-3  H19  0.020
 75S  plan-3  H20  0.020

