# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:12:43 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N
#
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
 43D  43D  4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile  ligand  45  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_43D
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
 43D  CAA  C  CH3   0  -0.728   7.2929  -0.9405  -0.5331
 43D  CAS  C  CR5   0   0.147   5.8483  -0.5873  -0.5163
 43D  CAK  C  CR15  0  -0.086   4.7543  -1.3682  -0.7893
 43D  NAQ  N  N     0  -0.318   5.3935   0.6455  -0.1929
 43D  NAR  N  N     0  -0.102   4.1062   0.6596  -0.2508
 43D  NAZ  N  NR5   0  -0.251   3.7045  -0.5444  -0.6146
 43D  CAM  C  CH2   0  -0.304   2.2966  -0.8552  -0.6955
 43D  CAN  C  CH2   0  -0.330   1.7679  -1.2912   0.6705
 43D  NBA  N  NR5   0  -0.460   0.3699  -1.6517   0.5969
 43D  CAJ  C  CR15  0   0.092  -0.0995  -2.9153   0.5505
 43D  NAO  N  N     0  -0.457  -1.3868  -2.9560   0.3417
 43D  CAW  C  CR5   0   0.086  -1.7869  -1.6541   0.2241
 43D  CAV  C  CR5   0  -0.207  -3.1827  -1.3202   0.0110
 43D  CAL  C  CR15  0   0.032  -4.1576  -2.1713  -0.4747
 43D  CAI  C  CR15  0  -0.131  -3.8821  -0.1209   0.2539
 43D  NAP  N  N     0  -0.278  -5.1585  -0.2341  -0.0606
 43D  NAY  N  NR5   0  -0.266  -5.3067  -1.4788  -0.5009
 43D  CAB  C  CH3   0  -0.507  -6.6021  -1.9448  -0.9337
 43D  CAX  C  CR5   0   0.282  -0.7038  -0.8175   0.3705
 43D  CAU  C  CR6   0   0.025  -0.5944   0.6392   0.2968
 43D  CAG  C  CR16  0  -0.279  -1.0432   1.3080  -0.8443
 43D  CAE  C  CR16  0  -0.221  -0.9498   2.6830  -0.9402
 43D  CAT  C  CR6   0  -0.002  -0.3883   3.4086   0.1108
 43D  CAD  C  CSP   0   0.056  -0.2791   4.8280   0.0137
 43D  NAC  N  NS    0  -0.248  -0.1917   5.9743  -0.0652
 43D  CAF  C  CR16  0  -0.224   0.0647   2.7556   1.2557
 43D  CAH  C  CR16  0  -0.284  -0.0460   1.3799   1.3452
 43D  H1   H  HCH3  0   0.252   7.6546  -1.1886   0.4662
 43D  H2   H  HCH3  0   0.250   7.4773  -1.8021  -1.1720
 43D  H3   H  HCH3  0   0.251   7.8943  -0.1100  -0.9008
 43D  H4   H  HCR5  0   0.308   4.6490  -2.3971  -1.0893
 43D  H5   H  HCH2  0   0.289   1.7789   0.0327  -1.0550
 43D  H6   H  HCH2  0   0.292   2.1599  -1.6485  -1.4287
 43D  H7   H  HCH2  0   0.297   2.3153  -2.1660   1.0196
 43D  H8   H  HCH2  0   0.285   1.9191  -0.5014   1.4053
 43D  H9   H  HCR5  0   0.291   0.5499  -3.7687   0.6806
 43D  H10  H  HCR5  0   0.287  -4.1011  -3.1980  -0.7975
 43D  H11  H  HCR5  0   0.251  -3.5061   0.8067   0.6572
 43D  H12  H  HCH3  0   0.261  -7.3155  -1.8981  -0.1133
 43D  H13  H  HCH3  0   0.261  -6.9656  -1.3363  -1.7593
 43D  H14  H  HCH3  0   0.259  -6.5138  -2.9746  -1.2666
 43D  H15  H  HCR6  0   0.276  -1.4646   0.7447  -1.6663
 43D  H16  H  HCR6  0   0.286  -1.2997   3.1916  -1.8279
 43D  H17  H  HCR6  0   0.286   0.4920   3.3194   2.0735
 43D  H18  H  HCR6  0   0.279   0.2813   0.8843   2.2495

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
 43D  NAO  CAJ  aromatic  1.305  0.020  1.305
 43D  NAO  CAW  aromatic  1.367  0.020  1.367
 43D  CAJ  NBA  aromatic  1.349  0.020  1.349
 43D  CAB  NAY  single    1.443  0.020  1.443
 43D  NAY  CAL  aromatic  1.342  0.020  1.342
 43D  NAY  NAP  aromatic  1.329  0.020  1.329
 43D  CAL  CAV  aromatic  1.382  0.020  1.382
 43D  NAP  CAI  aromatic  1.319  0.020  1.319
 43D  CAI  CAV  aromatic  1.409  0.020  1.409
 43D  CAV  CAW  single    1.451  0.020  1.451
 43D  CAW  CAX  aromatic  1.376  0.020  1.376
 43D  NBA  CAN  single    1.446  0.020  1.446
 43D  NBA  CAX  aromatic  1.378  0.020  1.378
 43D  CAH  CAF  aromatic  1.383  0.020  1.383
 43D  CAH  CAU  aromatic  1.396  0.020  1.396
 43D  CAN  CAM  single    1.528  0.020  1.528
 43D  CAX  CAU  single    1.463  0.020  1.463
 43D  CAF  CAT  aromatic  1.394  0.020  1.394
 43D  CAU  CAG  aromatic  1.397  0.020  1.397
 43D  CAM  NAZ  single    1.444  0.020  1.444
 43D  CAT  CAD  single    1.427  0.020  1.427
 43D  CAT  CAE  aromatic  1.395  0.020  1.395
 43D  CAG  CAE  aromatic  1.381  0.020  1.381
 43D  CAD  NAC  triple    1.152  0.020  1.152
 43D  NAZ  CAK  aromatic  1.346  0.020  1.346
 43D  NAZ  NAR  aromatic  1.320  0.020  1.320
 43D  CAK  CAS  aromatic  1.372  0.020  1.372
 43D  NAR  NAQ  aromatic  1.289  0.020  1.289
 43D  CAS  NAQ  aromatic  1.353  0.020  1.353
 43D  CAS  CAA  single    1.487  0.020  1.487
 43D  CAA  H1   single    0.970  0.020  1.090
 43D  CAA  H2   single    0.970  0.020  1.090
 43D  CAA  H3   single    0.970  0.020  1.090
 43D  CAK  H4   single    0.930  0.020  1.080
 43D  CAM  H5   single    0.970  0.020  1.090
 43D  CAM  H6   single    0.970  0.020  1.090
 43D  CAN  H7   single    0.970  0.020  1.090
 43D  CAN  H8   single    0.970  0.020  1.090
 43D  CAJ  H9   single    0.930  0.020  1.080
 43D  CAL  H10  single    0.930  0.020  1.080
 43D  CAI  H11  single    0.930  0.020  1.080
 43D  CAB  H12  single    0.970  0.020  1.090
 43D  CAB  H13  single    0.970  0.020  1.090
 43D  CAB  H14  single    0.970  0.020  1.090
 43D  CAG  H15  single    0.930  0.020  1.080
 43D  CAE  H16  single    0.930  0.020  1.080
 43D  CAF  H17  single    0.930  0.020  1.080
 43D  CAH  H18  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
 43D  H3   CAA  H2   108.17  3.000
 43D  H3   CAA  H1   107.43  3.000
 43D  H2   CAA  H1   107.55  3.000
 43D  H3   CAA  CAS  111.04  3.000
 43D  H2   CAA  CAS  111.05  3.000
 43D  H1   CAA  CAS  111.44  3.000
 43D  NAQ  CAS  CAK  107.35  3.000
 43D  NAQ  CAS  CAA  123.06  3.000
 43D  CAK  CAS  CAA  129.59  3.000
 43D  H4   CAK  NAZ  123.01  3.000
 43D  H4   CAK  CAS  132.64  3.000
 43D  NAZ  CAK  CAS  104.35  3.000
 43D  NAR  NAQ  CAS  109.57  3.000
 43D  NAZ  NAR  NAQ  107.84  3.000
 43D  CAM  NAZ  NAR  120.55  3.000
 43D  NAR  NAZ  CAK  110.89  3.000
 43D  CAM  NAZ  CAK  128.43  3.000
 43D  H6   CAM  H5   108.19  3.000
 43D  H6   CAM  CAN  110.52  3.000
 43D  H5   CAM  CAN  111.30  3.000
 43D  H6   CAM  NAZ  108.47  3.000
 43D  H5   CAM  NAZ  107.85  3.000
 43D  CAN  CAM  NAZ  110.40  3.000
 43D  H8   CAN  H7   107.23  3.000
 43D  H8   CAN  NBA  110.45  3.000
 43D  H7   CAN  NBA  107.58  3.000
 43D  H8   CAN  CAM  110.37  3.000
 43D  H7   CAN  CAM  109.98  3.000
 43D  NBA  CAN  CAM  111.11  3.000
 43D  CAX  NBA  CAJ  106.87  3.000
 43D  CAX  NBA  CAN  127.64  3.000
 43D  CAJ  NBA  CAN  124.88  3.000
 43D  H9   CAJ  NAO  126.00  3.000
 43D  H9   CAJ  NBA  121.79  3.000
 43D  NAO  CAJ  NBA  112.21  3.000
 43D  CAW  NAO  CAJ  105.84  3.000
 43D  CAX  CAW  CAV  129.26  3.000
 43D  CAX  CAW  NAO  109.84  3.000
 43D  CAV  CAW  NAO  120.89  3.000
 43D  CAI  CAV  CAL  103.56  3.000
 43D  CAI  CAV  CAW  130.38  3.000
 43D  CAL  CAV  CAW  126.04  3.000
 43D  H10  CAL  NAY  122.05  3.000
 43D  H10  CAL  CAV  130.91  3.000
 43D  NAY  CAL  CAV  107.04  3.000
 43D  H11  CAI  NAP  119.99  3.000
 43D  H11  CAI  CAV  128.53  3.000
 43D  NAP  CAI  CAV  111.47  3.000
 43D  NAY  NAP  CAI  105.50  3.000
 43D  CAB  NAY  NAP  120.13  3.000
 43D  NAP  NAY  CAL  112.43  3.000
 43D  CAB  NAY  CAL  127.44  3.000
 43D  H14  CAB  H13  108.95  3.000
 43D  H14  CAB  H12  108.97  3.000
 43D  H13  CAB  H12  109.21  3.000
 43D  H14  CAB  NAY  108.98  3.000
 43D  H13  CAB  NAY  110.30  3.000
 43D  H12  CAB  NAY  110.40  3.000
 43D  CAU  CAX  CAW  131.21  3.000
 43D  CAU  CAX  NBA  123.56  3.000
 43D  CAW  CAX  NBA  105.23  3.000
 43D  CAH  CAU  CAG  119.06  3.000
 43D  CAG  CAU  CAX  119.60  3.000
 43D  CAH  CAU  CAX  121.33  3.000
 43D  H15  CAG  CAE  119.46  3.000
 43D  H15  CAG  CAU  119.77  3.000
 43D  CAE  CAG  CAU  120.77  3.000
 43D  H16  CAE  CAT  120.27  3.000
 43D  H16  CAE  CAG  120.22  3.000
 43D  CAT  CAE  CAG  119.51  3.000
 43D  CAF  CAT  CAD  119.81  3.000
 43D  CAD  CAT  CAE  119.79  3.000
 43D  CAF  CAT  CAE  120.40  3.000
 43D  NAC  CAD  CAT  180.00  3.000
 43D  H17  CAF  CAH  120.09  3.000
 43D  H17  CAF  CAT  120.36  3.000
 43D  CAH  CAF  CAT  119.55  3.000
 43D  H18  CAH  CAF  119.05  3.000
 43D  H18  CAH  CAU  120.24  3.000
 43D  CAF  CAH  CAU  120.70  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
 43D  CONST_01  NAR  NAZ  CAK  CAS     0.00   0.0  0
 43D  CONST_02  NAZ  NAR  NAQ  CAS     0.00   0.0  0
 43D  CONST_03  NAQ  NAR  NAZ  CAK     0.00   0.0  0
 43D  CONST_04  NAR  NAQ  CAS  CAK     0.00   0.0  0
 43D  CONST_05  NAZ  CAK  CAS  NAQ     0.00   0.0  0
 43D  CONST_06  CAW  NAO  CAJ  NBA     0.00   0.0  0
 43D  CONST_07  NAO  CAW  CAX  NBA     0.00   0.0  0
 43D  CONST_08  CAV  CAW  CAX  NBA   180.00   0.0  0
 43D  CONST_11  CAV  CAW  NAO  CAJ   180.00   0.0  0
 43D  CONST_12  CAX  CAW  NAO  CAJ     0.00   0.0  0
 43D  CONST_13  CAW  CAX  NBA  CAJ     0.00   0.0  0
 43D  CONST_14  CAU  CAX  NBA  CAJ   180.00   0.0  0
 43D  CONST_15  CAX  NBA  CAJ  NAO     0.00   0.0  0
 43D  CONST_18  CAU  CAX  CAW  NAO   180.00   0.0  0
 43D  CONST_19  NAY  CAL  CAV  CAW   180.00   0.0  0
 43D  CONST_20  NAP  CAI  CAV  CAW   180.00   0.0  0
 43D  CONST_23  NAP  NAY  CAL  CAV     0.00   0.0  0
 43D  CONST_24  NAY  NAP  CAI  CAV     0.00   0.0  0
 43D  CONST_25  CAU  CAX  CAW  CAV     0.00   0.0  0
 43D  CONST_26  CAI  NAP  NAY  CAL     0.00   0.0  0
 43D  CONST_27  NAP  CAI  CAV  CAL     0.00   0.0  0
 43D  CONST_29  NAY  CAL  CAV  CAI     0.00   0.0  0
 43D  CONST_31  CAF  CAH  CAU  CAX   180.00   0.0  0
 43D  CONST_32  CAE  CAG  CAU  CAX   180.00   0.0  0
 43D  CONST_33  CAT  CAF  CAH  CAU     0.00   0.0  0
 43D  CONST_34  CAT  CAE  CAG  CAU     0.00   0.0  0
 43D  CONST_35  CAF  CAH  CAU  CAG     0.00   0.0  0
 43D  CONST_36  CAF  CAT  CAE  CAG     0.00   0.0  0
 43D  CONST_37  CAH  CAF  CAT  CAE     0.00   0.0  0
 43D  CONST_38  CAH  CAU  CAG  CAE     0.00   0.0  0
 43D  CONST_39  NAZ  CAK  CAS  CAA   180.00   0.0  0
 43D  CONST_40  NAR  NAQ  CAS  CAA   180.00   0.0  0
 43D  CONST_41  CAM  NAZ  CAK  CAS   180.00   0.0  0
 43D  CONST_42  CAM  NAZ  NAR  NAQ   180.00   0.0  0
 43D  CONST_43  NAO  CAJ  NBA  CAN   180.00   0.0  0
 43D  CONST_44  CAW  CAX  NBA  CAN   180.00   0.0  0
 43D  CONST_45  CAU  CAX  NBA  CAN     0.00   0.0  0
 43D  CONST_46  CAB  NAY  CAL  CAV   180.00   0.0  0
 43D  CONST_47  CAB  NAY  NAP  CAI   180.00   0.0  0
 43D  CONST_48  CAD  CAT  CAE  CAG   180.00   0.0  0
 43D  CONST_49  CAH  CAF  CAT  CAD   180.00   0.0  0
 43D  CONST_50  H4   CAK  CAS  NAQ   180.00   0.0  0
 43D  CONST_51  H9   CAJ  NAO  CAW   180.00   0.0  0
 43D  CONST_52  H10  CAL  CAV  CAW     0.00   0.0  0
 43D  CONST_53  H11  CAI  CAV  CAW     0.00   0.0  0
 43D  CONST_54  H18  CAH  CAU  CAX     0.00   0.0  0
 43D  CONST_55  H15  CAG  CAU  CAX     0.00   0.0  0
 43D  CONST_56  H17  CAF  CAH  CAU   180.00   0.0  0
 43D  CONST_57  H16  CAE  CAG  CAU   180.00   0.0  0
 43D  Var_01    CAN  CAM  NAZ  CAK    89.57  30.0  2
 43D  Var_02    NBA  CAN  CAM  NAZ  -177.97  30.0  1
 43D  Var_03    CAJ  NBA  CAN  CAM   101.37  30.0  1
 43D  Var_04    H1   CAA  CAS  CAK   -96.74  30.0  2
 43D  Var_05    H12  CAB  NAY  CAL   118.66  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
 43D  plan-1  CAA  0.020
 43D  plan-1  CAS  0.020
 43D  plan-1  CAK  0.020
 43D  plan-1  NAQ  0.020
 43D  plan-1  NAR  0.020
 43D  plan-1  NAZ  0.020
 43D  plan-1  CAM  0.020
 43D  plan-1  H4   0.020
 43D  plan-2  CAN  0.020
 43D  plan-2  NBA  0.020
 43D  plan-2  CAJ  0.020
 43D  plan-2  NAO  0.020
 43D  plan-2  CAW  0.020
 43D  plan-2  CAV  0.020
 43D  plan-2  CAX  0.020
 43D  plan-2  CAU  0.020
 43D  plan-2  H9   0.020
 43D  plan-3  CAW  0.020
 43D  plan-3  CAV  0.020
 43D  plan-3  CAL  0.020
 43D  plan-3  CAI  0.020
 43D  plan-3  NAP  0.020
 43D  plan-3  NAY  0.020
 43D  plan-3  CAB  0.020
 43D  plan-3  H10  0.020
 43D  plan-3  H11  0.020
 43D  plan-4  CAX  0.020
 43D  plan-4  CAU  0.020
 43D  plan-4  CAG  0.020
 43D  plan-4  CAE  0.020
 43D  plan-4  CAT  0.020
 43D  plan-4  CAD  0.020
 43D  plan-4  NAC  0.020
 43D  plan-4  CAF  0.020
 43D  plan-4  CAH  0.020
 43D  plan-4  H15  0.020
 43D  plan-4  H16  0.020
 43D  plan-4  H17  0.020
 43D  plan-4  H18  0.020

