# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:13:43 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
#
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
 43C  43C  4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-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_43C
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
 43C  CAA  C  CH3   0  -0.729   7.2268  -0.6568  -0.4571
 43C  CAT  C  CR5   0   0.146   5.7659  -0.3781  -0.4687
 43C  CAN  C  CR15  0  -0.086   4.7160  -1.2241  -0.7198
 43C  NAR  N  N     0  -0.317   5.2455   0.8415  -0.1992
 43C  NAS  N  N     0  -0.102   3.9600   0.7876  -0.2683
 43C  NAZ  N  NR5   0  -0.251   3.6239  -0.4489  -0.5870
 43C  CAO  C  CH2   0  -0.304   2.2347  -0.8344  -0.6656
 43C  CAP  C  CH2   0  -0.332   1.7146  -1.2339   0.7150
 43C  NBA  N  NR5   0  -0.458   0.3366  -1.6668   0.6460
 43C  CAM  C  CR15  0   0.099  -0.0650  -2.9556   0.6168
 43C  NAQ  N  N     0  -0.450  -1.3451  -3.0663   0.3970
 43C  CAX  C  CR5   0   0.084  -1.8139  -1.7898   0.2608
 43C  CAV  C  CR6   0   0.028  -3.2345  -1.5298   0.0160
 43C  CAG  C  CR16  0  -0.300  -3.9935  -2.4677  -0.6875
 43C  CAE  C  CR16  0  -0.242  -5.3409  -2.2496  -0.9313
 43C  CAD  C  CR16  0  -0.267  -5.9567  -1.0911  -0.4747
 43C  CAF  C  CR16  0  -0.239  -5.2136  -0.1576   0.2362
 43C  CAH  C  CR16  0  -0.323  -3.8665  -0.3763   0.4844
 43C  CAY  C  CR5   0   0.301  -0.7762  -0.8950   0.4027
 43C  CAW  C  CR6   0   0.011  -0.7305   0.5638   0.2901
 43C  CAK  C  CR16  0  -0.269  -1.1966   1.1814  -0.8722
 43C  CAI  C  CR16  0  -0.221  -1.1611   2.5562  -1.0031
 43C  CAU  C  CR6   0  -0.001  -0.6447   3.3327   0.0344
 43C  CAC  C  CSP   0   0.056  -0.5978   4.7527  -0.0983
 43C  NAB  N  NS    0  -0.248  -0.5637   5.8996  -0.2043
 43C  CAJ  C  CR16  0  -0.224  -0.1771   2.7301   1.2008
 43C  CAL  C  CR16  0  -0.280  -0.2272   1.3535   1.3247
 43C  H1   H  HCH3  0   0.252   7.5792  -0.8958   0.5476
 43C  H2   H  HCH3  0   0.251   7.4698  -1.5011  -1.0997
 43C  H3   H  HCH3  0   0.251   7.7908   0.2079  -0.8046
 43C  H4   H  HCR5  0   0.308   4.6661  -2.2682  -0.9789
 43C  H5   H  HCH2  0   0.289   1.6754   0.0078  -1.0705
 43C  H6   H  HCH2  0   0.293   2.1452  -1.6664  -1.3621
 43C  H7   H  HCH2  0   0.299   2.3012  -2.0631   1.1095
 43C  H8   H  HCH2  0   0.287   1.8182  -0.4045   1.4126
 43C  H9   H  HCR5  0   0.292   0.6272  -3.7707   0.7686
 43C  H10  H  HCR6  0   0.249  -3.5197  -3.3704  -1.0506
 43C  H11  H  HCR6  0   0.256  -5.9107  -2.9862  -1.4831
 43C  H12  H  HCR6  0   0.256  -7.0077  -0.9195  -0.6671
 43C  H13  H  HCR6  0   0.257  -5.6857   0.7415   0.6105
 43C  H14  H  HCR6  0   0.252  -3.3124   0.3508   1.0632
 43C  H15  H  HCR6  0   0.274  -1.5865   0.5800  -1.6824
 43C  H16  H  HCR6  0   0.287  -1.5242   3.0254  -1.9070
 43C  H17  H  HCR6  0   0.287   0.2142   3.3330   2.0087
 43C  H18  H  HCR6  0   0.281   0.1104   0.8963   2.2452

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
 43C  CAM  NAQ  aromatic  1.304  0.020  1.304
 43C  CAM  NBA  aromatic  1.350  0.020  1.350
 43C  NAQ  CAX  aromatic  1.367  0.020  1.367
 43C  NBA  CAP  single    1.446  0.020  1.446
 43C  NBA  CAY  aromatic  1.376  0.020  1.376
 43C  CAX  CAV  single    1.465  0.020  1.465
 43C  CAX  CAY  aromatic  1.378  0.020  1.378
 43C  CAP  CAO  single    1.528  0.020  1.528
 43C  CAV  CAG  aromatic  1.397  0.020  1.397
 43C  CAV  CAH  aromatic  1.396  0.020  1.396
 43C  CAG  CAE  aromatic  1.387  0.020  1.387
 43C  CAH  CAF  aromatic  1.387  0.020  1.387
 43C  CAE  CAD  aromatic  1.389  0.020  1.389
 43C  CAL  CAJ  aromatic  1.383  0.020  1.383
 43C  CAL  CAW  aromatic  1.395  0.020  1.395
 43C  CAD  CAF  aromatic  1.389  0.020  1.389
 43C  CAY  CAW  single    1.464  0.020  1.464
 43C  CAJ  CAU  aromatic  1.394  0.020  1.394
 43C  CAW  CAK  aromatic  1.396  0.020  1.396
 43C  CAO  NAZ  single    1.444  0.020  1.444
 43C  CAU  CAC  single    1.427  0.020  1.427
 43C  CAU  CAI  aromatic  1.395  0.020  1.395
 43C  CAK  CAI  aromatic  1.381  0.020  1.381
 43C  CAC  NAB  triple    1.152  0.020  1.152
 43C  NAZ  CAN  aromatic  1.346  0.020  1.346
 43C  NAZ  NAS  aromatic  1.320  0.020  1.320
 43C  CAN  CAT  aromatic  1.372  0.020  1.372
 43C  NAS  NAR  aromatic  1.289  0.020  1.289
 43C  CAT  NAR  aromatic  1.353  0.020  1.353
 43C  CAT  CAA  single    1.487  0.020  1.487
 43C  CAA  H1   single    0.970  0.020  1.090
 43C  CAA  H2   single    0.970  0.020  1.090
 43C  CAA  H3   single    0.970  0.020  1.090
 43C  CAN  H4   single    0.930  0.020  1.080
 43C  CAO  H5   single    0.970  0.020  1.090
 43C  CAO  H6   single    0.970  0.020  1.090
 43C  CAP  H7   single    0.970  0.020  1.090
 43C  CAP  H8   single    0.970  0.020  1.090
 43C  CAM  H9   single    0.930  0.020  1.080
 43C  CAG  H10  single    0.930  0.020  1.080
 43C  CAE  H11  single    0.930  0.020  1.080
 43C  CAD  H12  single    0.930  0.020  1.080
 43C  CAF  H13  single    0.930  0.020  1.080
 43C  CAH  H14  single    0.930  0.020  1.080
 43C  CAK  H15  single    0.930  0.020  1.080
 43C  CAI  H16  single    0.930  0.020  1.080
 43C  CAJ  H17  single    0.930  0.020  1.080
 43C  CAL  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
 43C  H3   CAA  H2   108.17  3.000
 43C  H3   CAA  H1   107.48  3.000
 43C  H2   CAA  H1   107.55  3.000
 43C  H3   CAA  CAT  110.94  3.000
 43C  H2   CAA  CAT  111.10  3.000
 43C  H1   CAA  CAT  111.43  3.000
 43C  NAR  CAT  CAN  107.34  3.000
 43C  NAR  CAT  CAA  123.03  3.000
 43C  CAN  CAT  CAA  129.62  3.000
 43C  H4   CAN  NAZ  123.00  3.000
 43C  H4   CAN  CAT  132.65  3.000
 43C  NAZ  CAN  CAT  104.35  3.000
 43C  NAS  NAR  CAT  109.59  3.000
 43C  NAZ  NAS  NAR  107.83  3.000
 43C  CAO  NAZ  NAS  120.54  3.000
 43C  NAS  NAZ  CAN  110.89  3.000
 43C  CAO  NAZ  CAN  128.43  3.000
 43C  H6   CAO  H5   108.12  3.000
 43C  H6   CAO  CAP  110.50  3.000
 43C  H5   CAO  CAP  111.30  3.000
 43C  H6   CAO  NAZ  108.54  3.000
 43C  H5   CAO  NAZ  107.93  3.000
 43C  CAP  CAO  NAZ  110.36  3.000
 43C  H8   CAP  H7   107.25  3.000
 43C  H8   CAP  NBA  110.45  3.000
 43C  H7   CAP  NBA  107.60  3.000
 43C  H8   CAP  CAO  110.32  3.000
 43C  H7   CAP  CAO  110.05  3.000
 43C  NBA  CAP  CAO  111.06  3.000
 43C  CAY  NBA  CAM  106.92  3.000
 43C  CAY  NBA  CAP  127.68  3.000
 43C  CAM  NBA  CAP  124.76  3.000
 43C  H9   CAM  NAQ  126.09  3.000
 43C  H9   CAM  NBA  121.78  3.000
 43C  NAQ  CAM  NBA  112.13  3.000
 43C  CAX  NAQ  CAM  105.93  3.000
 43C  CAY  CAX  CAV  129.23  3.000
 43C  CAY  CAX  NAQ  109.76  3.000
 43C  CAV  CAX  NAQ  121.01  3.000
 43C  CAH  CAV  CAG  118.54  3.000
 43C  CAH  CAV  CAX  121.97  3.000
 43C  CAG  CAV  CAX  119.47  3.000
 43C  H10  CAG  CAE  119.84  3.000
 43C  H10  CAG  CAV  119.42  3.000
 43C  CAE  CAG  CAV  120.73  3.000
 43C  H11  CAE  CAD  120.12  3.000
 43C  H11  CAE  CAG  119.61  3.000
 43C  CAD  CAE  CAG  120.27  3.000
 43C  H12  CAD  CAF  120.27  3.000
 43C  H12  CAD  CAE  120.28  3.000
 43C  CAF  CAD  CAE  119.45  3.000
 43C  H13  CAF  CAH  119.52  3.000
 43C  H13  CAF  CAD  120.13  3.000
 43C  CAH  CAF  CAD  120.34  3.000
 43C  H14  CAH  CAF  119.15  3.000
 43C  H14  CAH  CAV  120.19  3.000
 43C  CAF  CAH  CAV  120.65  3.000
 43C  CAW  CAY  CAX  131.52  3.000
 43C  CAW  CAY  NBA  123.19  3.000
 43C  CAX  CAY  NBA  105.25  3.000
 43C  CAL  CAW  CAK  119.16  3.000
 43C  CAK  CAW  CAY  119.63  3.000
 43C  CAL  CAW  CAY  121.21  3.000
 43C  H15  CAK  CAI  119.45  3.000
 43C  H15  CAK  CAW  119.86  3.000
 43C  CAI  CAK  CAW  120.69  3.000
 43C  H16  CAI  CAU  120.30  3.000
 43C  H16  CAI  CAK  120.16  3.000
 43C  CAU  CAI  CAK  119.54  3.000
 43C  CAJ  CAU  CAC  119.81  3.000
 43C  CAC  CAU  CAI  119.79  3.000
 43C  CAJ  CAU  CAI  120.40  3.000
 43C  NAB  CAC  CAU  180.00  3.000
 43C  H17  CAJ  CAL  120.07  3.000
 43C  H17  CAJ  CAU  120.38  3.000
 43C  CAL  CAJ  CAU  119.55  3.000
 43C  H18  CAL  CAJ  119.05  3.000
 43C  H18  CAL  CAW  120.28  3.000
 43C  CAJ  CAL  CAW  120.65  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
 43C  CONST_01  NAS  NAZ  CAN  CAT     0.00   0.0  0
 43C  CONST_02  NAZ  NAS  NAR  CAT     0.00   0.0  0
 43C  CONST_03  NAR  NAS  NAZ  CAN     0.00   0.0  0
 43C  CONST_04  NAS  NAR  CAT  CAN     0.00   0.0  0
 43C  CONST_05  NAZ  CAN  CAT  NAR     0.00   0.0  0
 43C  CONST_06  CAX  NAQ  CAM  NBA     0.00   0.0  0
 43C  CONST_07  NAQ  CAX  CAY  NBA     0.00   0.0  0
 43C  CONST_08  CAV  CAX  CAY  NBA   180.00   0.0  0
 43C  CONST_11  CAV  CAX  NAQ  CAM   180.00   0.0  0
 43C  CONST_12  CAY  CAX  NAQ  CAM     0.00   0.0  0
 43C  CONST_13  CAX  CAY  NBA  CAM     0.00   0.0  0
 43C  CONST_14  CAW  CAY  NBA  CAM   180.00   0.0  0
 43C  CONST_15  CAY  NBA  CAM  NAQ     0.00   0.0  0
 43C  CONST_18  CAW  CAY  CAX  NAQ   180.00   0.0  0
 43C  CONST_19  CAE  CAG  CAV  CAX   180.00   0.0  0
 43C  CONST_20  CAF  CAH  CAV  CAX   180.00   0.0  0
 43C  CONST_23  CAW  CAY  CAX  CAV     0.00   0.0  0
 43C  CONST_24  CAD  CAE  CAG  CAV     0.00   0.0  0
 43C  CONST_25  CAD  CAF  CAH  CAV     0.00   0.0  0
 43C  CONST_27  CAF  CAH  CAV  CAG     0.00   0.0  0
 43C  CONST_28  CAF  CAD  CAE  CAG     0.00   0.0  0
 43C  CONST_29  CAH  CAV  CAG  CAE     0.00   0.0  0
 43C  CONST_30  CAH  CAF  CAD  CAE     0.00   0.0  0
 43C  CONST_32  CAJ  CAL  CAW  CAY   180.00   0.0  0
 43C  CONST_33  CAI  CAK  CAW  CAY   180.00   0.0  0
 43C  CONST_34  CAU  CAJ  CAL  CAW     0.00   0.0  0
 43C  CONST_35  CAU  CAI  CAK  CAW     0.00   0.0  0
 43C  CONST_36  CAJ  CAL  CAW  CAK     0.00   0.0  0
 43C  CONST_37  CAJ  CAU  CAI  CAK     0.00   0.0  0
 43C  CONST_38  CAL  CAJ  CAU  CAI     0.00   0.0  0
 43C  CONST_39  CAL  CAW  CAK  CAI     0.00   0.0  0
 43C  CONST_40  NAZ  CAN  CAT  CAA   180.00   0.0  0
 43C  CONST_41  NAS  NAR  CAT  CAA   180.00   0.0  0
 43C  CONST_42  CAO  NAZ  CAN  CAT   180.00   0.0  0
 43C  CONST_43  CAO  NAZ  NAS  NAR   180.00   0.0  0
 43C  CONST_44  NAQ  CAM  NBA  CAP   180.00   0.0  0
 43C  CONST_45  CAX  CAY  NBA  CAP   180.00   0.0  0
 43C  CONST_46  CAW  CAY  NBA  CAP     0.00   0.0  0
 43C  CONST_47  CAC  CAU  CAI  CAK   180.00   0.0  0
 43C  CONST_48  CAL  CAJ  CAU  CAC   180.00   0.0  0
 43C  CONST_49  H4   CAN  CAT  NAR   180.00   0.0  0
 43C  CONST_50  H9   CAM  NAQ  CAX   180.00   0.0  0
 43C  CONST_51  H10  CAG  CAV  CAX     0.00   0.0  0
 43C  CONST_52  H14  CAH  CAV  CAX     0.00   0.0  0
 43C  CONST_53  H11  CAE  CAG  CAV   180.00   0.0  0
 43C  CONST_54  H13  CAF  CAH  CAV   180.00   0.0  0
 43C  CONST_55  H12  CAD  CAE  CAG   180.00   0.0  0
 43C  CONST_56  H18  CAL  CAW  CAY     0.00   0.0  0
 43C  CONST_57  H15  CAK  CAW  CAY     0.00   0.0  0
 43C  CONST_58  H17  CAJ  CAL  CAW   180.00   0.0  0
 43C  CONST_59  H16  CAI  CAK  CAW   180.00   0.0  0
 43C  Var_01    CAP  CAO  NAZ  CAN    89.87  30.0  1
 43C  Var_02    NBA  CAP  CAO  NAZ  -178.04  30.0  1
 43C  Var_03    CAM  NBA  CAP  CAO    99.47  30.0  2
 43C  Var_04    H1   CAA  CAT  CAN   -93.81  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
 43C  plan-1  CAA  0.020
 43C  plan-1  CAT  0.020
 43C  plan-1  CAN  0.020
 43C  plan-1  NAR  0.020
 43C  plan-1  NAS  0.020
 43C  plan-1  NAZ  0.020
 43C  plan-1  CAO  0.020
 43C  plan-1  H4   0.020
 43C  plan-2  CAP  0.020
 43C  plan-2  NBA  0.020
 43C  plan-2  CAM  0.020
 43C  plan-2  NAQ  0.020
 43C  plan-2  CAX  0.020
 43C  plan-2  CAV  0.020
 43C  plan-2  CAY  0.020
 43C  plan-2  CAW  0.020
 43C  plan-2  H9   0.020
 43C  plan-3  CAX  0.020
 43C  plan-3  CAV  0.020
 43C  plan-3  CAG  0.020
 43C  plan-3  CAE  0.020
 43C  plan-3  CAD  0.020
 43C  plan-3  CAF  0.020
 43C  plan-3  CAH  0.020
 43C  plan-3  H10  0.020
 43C  plan-3  H11  0.020
 43C  plan-3  H12  0.020
 43C  plan-3  H13  0.020
 43C  plan-3  H14  0.020
 43C  plan-4  CAY  0.020
 43C  plan-4  CAW  0.020
 43C  plan-4  CAK  0.020
 43C  plan-4  CAI  0.020
 43C  plan-4  CAU  0.020
 43C  plan-4  CAC  0.020
 43C  plan-4  NAB  0.020
 43C  plan-4  CAJ  0.020
 43C  plan-4  CAL  0.020
 43C  plan-4  H15  0.020
 43C  plan-4  H16  0.020
 43C  plan-4  H17  0.020
 43C  plan-4  H18  0.020

