# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 12:25:35 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
#
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
 7KY  7KY  'methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate'  ligand  46  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7KY
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
 7KY  CBB  C   CH3   0  -0.424   3.9611   2.8889   2.1242
 7KY  OBA  O   O2    0  -0.440   3.6727   1.5472   1.7272
 7KY  CAJ  C   C     0   0.514   4.5894   0.8877   1.0377
 7KY  OAK  O   O     0  -0.430   5.7001   1.3041   0.8271
 7KY  CAE  C   CR6   0  -0.235   4.0804  -0.4286   0.5597
 7KY  CAD  C   CR6   0   0.407   4.8117  -1.5785   0.8848
 7KY  OAI  O   OH1   0  -0.613   5.8982  -1.4289   1.6531
 7KY  CAC  C   CR16  0  -0.501   4.3952  -2.8262   0.4500
 7KY  CAB  C   CR6   0   0.466   3.2556  -2.9465  -0.3320
 7KY  OAH  O   OH1   0  -0.604   2.9055  -4.1711  -0.7286
 7KY  CAA  C   CR6   0  -0.285   2.5391  -1.7941  -0.6647
 7KY  CL1  CL  CL    0  -0.110   1.1339  -1.9992  -1.6723
 7KY  CAF  C   CR6   0   0.268   2.9305  -0.5318  -0.2310
 7KY  CAL  C   CH2   0  -0.555   2.1254   0.6786  -0.6205
 7KY  CAM  C   CH2   0  -0.532   0.9147   0.8874   0.3061
 7KY  CAN  C   CR5   0   0.449   0.2362   2.1873   0.0478
 7KY  NAR  N   N     0  -0.448   0.4505   3.2887   0.7261
 7KY  CAQ  C   CR15  0  -0.221  -0.3108   4.2525   0.1292
 7KY  CAP  C   CR15  0  -0.116  -0.9909   3.7260  -0.9277
 7KY  NAO  N   NR5   0  -0.425  -0.6295   2.4059  -0.9746
 7KY  CAS  C   CH2   0  -0.448  -1.1808   1.4149  -1.8815
 7KY  CAT  C   CR6   0   0.169  -2.4564   0.8070  -1.3561
 7KY  CAU  C   CR16  0  -0.288  -3.6450   1.5310  -1.3774
 7KY  CAV  C   CR16  0  -0.213  -4.8183   0.9960  -0.8693
 7KY  CAW  C   CR6   0  -0.120  -4.8001  -0.2857  -0.3366
 7KY  BR1  BR  BR    0  -0.042  -6.3920  -1.0244   0.3581
 7KY  CAX  C   CR16  0  -0.212  -3.6338  -1.0329  -0.3142
 7KY  CAY  C   CR16  0  -0.293  -2.4692  -0.4775  -0.8269
 7KY  H1   H   HCH3  0   0.254   3.0197   3.2992   2.4756
 7KY  H2   H   HCH3  0   0.242   4.6985   2.9108   2.9257
 7KY  H3   H   HCH3  0   0.239   4.3209   3.4850   1.2863
 7KY  H4   H   HOH1  0   0.485   6.3050  -2.2835   1.8357
 7KY  H5   H   HCR6  0   0.294   4.9508  -3.7194   0.7123
 7KY  H6   H   HOH1  0   0.474   2.1020  -4.1550  -1.2649
 7KY  H7   H   HCH2  0   0.281   2.7419   1.5754  -0.6096
 7KY  H8   H   HCH2  0   0.269   1.7911   0.5725  -1.6540
 7KY  H9   H   HCH2  0   0.260   0.2201   0.0511   0.2134
 7KY  H10  H   HCH2  0   0.287   1.2513   0.8969   1.3403
 7KY  H11  H   HCR5  0   0.248  -0.3269   5.2709   0.4860
 7KY  H12  H   HCR5  0   0.288  -1.6736   4.1622  -1.6379
 7KY  H13  H   HCH2  0   0.303  -1.3522   1.9011  -2.8418
 7KY  H14  H   HCH2  0   0.277  -0.4309   0.6423  -2.0497
 7KY  H15  H   HCR6  0   0.268  -3.6699   2.5270  -1.8024
 7KY  H16  H   HCR6  0   0.283  -5.7307   1.5760  -0.8995
 7KY  H17  H   HCR6  0   0.283  -3.6173  -2.0348   0.0928
 7KY  H18  H   HCR6  0   0.247  -1.5636  -1.0713  -0.8133

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
 7KY  CAP  CAQ  aromatic  1.363  0.020  1.363
 7KY  CAP  NAO  aromatic  1.369  0.020  1.369
 7KY  CAQ  NAR  aromatic  1.366  0.020  1.366
 7KY  CAY  CAX  aromatic  1.388  0.020  1.388
 7KY  CAY  CAT  aromatic  1.389  0.020  1.389
 7KY  CAX  CAW  aromatic  1.385  0.020  1.385
 7KY  NAO  CAS  single    1.452  0.020  1.452
 7KY  NAO  CAN  aromatic  1.357  0.020  1.357
 7KY  NAR  CAN  aromatic  1.311  0.020  1.311
 7KY  CAS  CAT  single    1.508  0.020  1.508
 7KY  CAT  CAU  aromatic  1.392  0.020  1.392
 7KY  CAW  BR1  single    1.887  0.020  1.887
 7KY  CAW  CAV  aromatic  1.388  0.020  1.388
 7KY  CAN  CAM  single    1.489  0.020  1.489
 7KY  CAU  CAV  aromatic  1.386  0.020  1.386
 7KY  CAM  CAL  single    1.539  0.020  1.539
 7KY  CL1  CAA  single    1.741  0.020  1.741
 7KY  CAL  CAF  single    1.505  0.020  1.505
 7KY  CAA  CAF  aromatic  1.391  0.020  1.391
 7KY  CAA  CAB  aromatic  1.397  0.020  1.397
 7KY  CAF  CAE  aromatic  1.399  0.020  1.399
 7KY  OBA  CBB  single    1.429  0.020  1.429
 7KY  OBA  CAJ  single    1.323  0.020  1.323
 7KY  OAH  CAB  single    1.334  0.020  1.334
 7KY  CAB  CAC  aromatic  1.387  0.020  1.387
 7KY  CAE  CAJ  single    1.490  0.020  1.490
 7KY  CAE  CAD  aromatic  1.401  0.020  1.401
 7KY  CAJ  OAK  double    1.205  0.020  1.205
 7KY  CAC  CAD  aromatic  1.385  0.020  1.385
 7KY  CAD  OAI  single    1.339  0.020  1.339
 7KY  CBB  H1   single    0.970  0.020  1.090
 7KY  CBB  H2   single    0.970  0.020  1.090
 7KY  CBB  H3   single    0.970  0.020  1.090
 7KY  OAI  H4   single    0.850  0.020  0.980
 7KY  CAC  H5   single    0.930  0.020  1.080
 7KY  OAH  H6   single    0.850  0.020  0.980
 7KY  CAL  H7   single    0.970  0.020  1.090
 7KY  CAL  H8   single    0.970  0.020  1.090
 7KY  CAM  H9   single    0.970  0.020  1.090
 7KY  CAM  H10  single    0.970  0.020  1.090
 7KY  CAQ  H11  single    0.930  0.020  1.080
 7KY  CAP  H12  single    0.930  0.020  1.080
 7KY  CAS  H13  single    0.970  0.020  1.090
 7KY  CAS  H14  single    0.970  0.020  1.090
 7KY  CAU  H15  single    0.930  0.020  1.080
 7KY  CAV  H16  single    0.930  0.020  1.080
 7KY  CAX  H17  single    0.930  0.020  1.080
 7KY  CAY  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
 7KY  H3   CBB  H2   109.34  3.000
 7KY  H3   CBB  H1   109.18  3.000
 7KY  H2   CBB  H1   109.96  3.000
 7KY  H3   CBB  OBA  111.52  3.000
 7KY  H2   CBB  OBA  111.10  3.000
 7KY  H1   CBB  OBA  105.66  3.000
 7KY  CAJ  OBA  CBB  118.24  3.000
 7KY  CAE  CAJ  OAK  124.35  3.000
 7KY  OAK  CAJ  OBA  123.88  3.000
 7KY  CAE  CAJ  OBA  111.77  3.000
 7KY  CAF  CAE  CAD  119.97  3.000
 7KY  CAD  CAE  CAJ  118.18  3.000
 7KY  CAF  CAE  CAJ  121.81  3.000
 7KY  CAC  CAD  OAI  121.65  3.000
 7KY  OAI  CAD  CAE  117.71  3.000
 7KY  CAC  CAD  CAE  120.62  3.000
 7KY  H4   OAI  CAD  110.61  3.000
 7KY  H5   CAC  CAB  119.08  3.000
 7KY  H5   CAC  CAD  120.79  3.000
 7KY  CAB  CAC  CAD  120.13  3.000
 7KY  CAA  CAB  OAH  123.49  3.000
 7KY  OAH  CAB  CAC  117.56  3.000
 7KY  CAA  CAB  CAC  118.95  3.000
 7KY  H6   OAH  CAB  111.60  3.000
 7KY  CAF  CAA  CL1  120.96  3.000
 7KY  CAF  CAA  CAB  122.00  3.000
 7KY  CL1  CAA  CAB  117.03  3.000
 7KY  CAL  CAF  CAA  119.91  3.000
 7KY  CAA  CAF  CAE  118.32  3.000
 7KY  CAL  CAF  CAE  121.77  3.000
 7KY  H8   CAL  H7   105.25  3.000
 7KY  H8   CAL  CAM  110.02  3.000
 7KY  H7   CAL  CAM  109.14  3.000
 7KY  H8   CAL  CAF  109.31  3.000
 7KY  H7   CAL  CAF  110.93  3.000
 7KY  CAM  CAL  CAF  111.97  3.000
 7KY  H10  CAM  H9   106.53  3.000
 7KY  H10  CAM  CAN  107.36  3.000
 7KY  H9   CAM  CAN  111.37  3.000
 7KY  H10  CAM  CAL  109.28  3.000
 7KY  H9   CAM  CAL  110.23  3.000
 7KY  CAN  CAM  CAL  111.87  3.000
 7KY  NAO  CAN  NAR  111.02  3.000
 7KY  NAR  CAN  CAM  124.69  3.000
 7KY  NAO  CAN  CAM  124.18  3.000
 7KY  CAQ  NAR  CAN  106.00  3.000
 7KY  H11  CAQ  CAP  127.85  3.000
 7KY  H11  CAQ  NAR  122.00  3.000
 7KY  CAP  CAQ  NAR  110.15  3.000
 7KY  H12  CAP  NAO  122.33  3.000
 7KY  H12  CAP  CAQ  132.15  3.000
 7KY  NAO  CAP  CAQ  105.51  3.000
 7KY  CAS  NAO  CAP  125.39  3.000
 7KY  CAS  NAO  CAN  127.06  3.000
 7KY  CAP  NAO  CAN  107.32  3.000
 7KY  H14  CAS  H13  106.77  3.000
 7KY  H14  CAS  CAT  110.50  3.000
 7KY  H13  CAS  CAT  110.72  3.000
 7KY  H14  CAS  NAO  108.60  3.000
 7KY  H13  CAS  NAO  107.79  3.000
 7KY  CAT  CAS  NAO  112.26  3.000
 7KY  CAY  CAT  CAU  118.61  3.000
 7KY  CAU  CAT  CAS  120.50  3.000
 7KY  CAY  CAT  CAS  120.89  3.000
 7KY  H15  CAU  CAV  118.64  3.000
 7KY  H15  CAU  CAT  120.26  3.000
 7KY  CAV  CAU  CAT  121.10  3.000
 7KY  H16  CAV  CAW  121.12  3.000
 7KY  H16  CAV  CAU  119.80  3.000
 7KY  CAW  CAV  CAU  119.08  3.000
 7KY  CAX  CAW  BR1  119.54  3.000
 7KY  BR1  CAW  CAV  119.44  3.000
 7KY  CAX  CAW  CAV  121.01  3.000
 7KY  H17  CAX  CAY  119.79  3.000
 7KY  H17  CAX  CAW  121.24  3.000
 7KY  CAY  CAX  CAW  118.98  3.000
 7KY  H18  CAY  CAX  118.52  3.000
 7KY  H18  CAY  CAT  120.26  3.000
 7KY  CAX  CAY  CAT  121.22  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
 7KY  CONST_01  CAB  CAA  CAF  CAE     0.00   0.0  0
 7KY  CONST_02  CAB  CAC  CAD  CAE     0.00   0.0  0
 7KY  CONST_03  CAA  CAF  CAE  CAD     0.00   0.0  0
 7KY  CONST_04  CAA  CAB  CAC  CAD     0.00   0.0  0
 7KY  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 7KY  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 7KY  CONST_07  CAQ  CAP  NAO  CAN     0.00   0.0  0
 7KY  CONST_08  CAP  CAQ  NAR  CAN     0.00   0.0  0
 7KY  CONST_09  NAO  CAP  CAQ  NAR     0.00   0.0  0
 7KY  CONST_10  CAP  NAO  CAN  NAR     0.00   0.0  0
 7KY  CONST_11  NAO  CAN  NAR  CAQ     0.00   0.0  0
 7KY  CONST_12  CAW  CAX  CAY  CAT     0.00   0.0  0
 7KY  CONST_13  CAW  CAV  CAU  CAT     0.00   0.0  0
 7KY  CONST_14  CAX  CAY  CAT  CAU     0.00   0.0  0
 7KY  CONST_15  CAX  CAW  CAV  CAU     0.00   0.0  0
 7KY  CONST_16  CAY  CAX  CAW  CAV     0.00   0.0  0
 7KY  CONST_17  CAY  CAT  CAU  CAV     0.00   0.0  0
 7KY  CONST_18  CAA  CAF  CAE  CAJ   180.00   0.0  0
 7KY  CONST_19  CAC  CAD  CAE  CAJ   180.00   0.0  0
 7KY  CONST_20  CL1  CAA  CAF  CAE   180.00   0.0  0
 7KY  CONST_21  CAL  CAF  CAE  CAD   180.00   0.0  0
 7KY  CONST_22  OAH  CAB  CAC  CAD   180.00   0.0  0
 7KY  CONST_23  CAF  CAE  CAD  OAI   180.00   0.0  0
 7KY  CONST_24  CAB  CAC  CAD  OAI   180.00   0.0  0
 7KY  CONST_25  CL1  CAA  CAB  CAC   180.00   0.0  0
 7KY  CONST_26  CAL  CAF  CAA  CAB   180.00   0.0  0
 7KY  CONST_27  CAF  CAA  CAB  OAH   180.00   0.0  0
 7KY  CONST_28  CAP  NAO  CAN  CAM   180.00   0.0  0
 7KY  CONST_29  CAQ  NAR  CAN  CAM   180.00   0.0  0
 7KY  CONST_30  CAS  NAO  CAN  NAR   180.00   0.0  0
 7KY  CONST_31  CAS  NAO  CAP  CAQ   180.00   0.0  0
 7KY  CONST_32  CAX  CAY  CAT  CAS   180.00   0.0  0
 7KY  CONST_33  CAV  CAU  CAT  CAS   180.00   0.0  0
 7KY  CONST_34  BR1  CAW  CAV  CAU   180.00   0.0  0
 7KY  CONST_35  CAY  CAX  CAW  BR1   180.00   0.0  0
 7KY  CONST_36  H5   CAC  CAD  CAE   180.00   0.0  0
 7KY  CONST_37  H12  CAP  NAO  CAN   180.00   0.0  0
 7KY  CONST_38  H11  CAQ  NAR  CAN   180.00   0.0  0
 7KY  CONST_39  H17  CAX  CAY  CAT   180.00   0.0  0
 7KY  CONST_40  H16  CAV  CAU  CAT   180.00   0.0  0
 7KY  CONST_41  H18  CAY  CAT  CAU   180.00   0.0  0
 7KY  CONST_42  H15  CAU  CAV  CAW   180.00   0.0  0
 7KY  Var_01    CAT  CAS  NAO  CAN    88.75  30.0  2
 7KY  Var_02    CAY  CAT  CAS  NAO  -104.74  30.0  2
 7KY  Var_03    CAF  CAE  CAJ  OBA    56.67  30.0  2
 7KY  Var_04    CAM  CAL  CAF  CAE   -97.24  30.0  3
 7KY  Var_05    CAN  CAM  CAL  CAF   171.64  30.0  1
 7KY  Var_06    NAO  CAN  CAM  CAL    79.55  30.0  2
 7KY  Var_07    CAE  CAJ  OBA  CBB  -173.13  30.0  3
 7KY  Var_08    H1   CBB  OBA  CAJ   168.18  30.0  3

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
 7KY  plan-1  CAM  0.020
 7KY  plan-1  CAN  0.020
 7KY  plan-1  NAR  0.020
 7KY  plan-1  CAQ  0.020
 7KY  plan-1  CAP  0.020
 7KY  plan-1  NAO  0.020
 7KY  plan-1  CAS  0.020
 7KY  plan-1  H11  0.020
 7KY  plan-1  H12  0.020
 7KY  plan-2  CAJ  0.020
 7KY  plan-2  CAE  0.020
 7KY  plan-2  CAD  0.020
 7KY  plan-2  OAI  0.020
 7KY  plan-2  CAC  0.020
 7KY  plan-2  CAB  0.020
 7KY  plan-2  OAH  0.020
 7KY  plan-2  CAA  0.020
 7KY  plan-2  CL1  0.020
 7KY  plan-2  CAF  0.020
 7KY  plan-2  CAL  0.020
 7KY  plan-2  H5   0.020
 7KY  plan-3  CAS  0.020
 7KY  plan-3  CAT  0.020
 7KY  plan-3  CAU  0.020
 7KY  plan-3  CAV  0.020
 7KY  plan-3  CAW  0.020
 7KY  plan-3  BR1  0.020
 7KY  plan-3  CAX  0.020
 7KY  plan-3  CAY  0.020
 7KY  plan-3  H15  0.020
 7KY  plan-3  H16  0.020
 7KY  plan-3  H17  0.020
 7KY  plan-3  H18  0.020
 7KY  plan-4  OBA  0.020
 7KY  plan-4  CAJ  0.020
 7KY  plan-4  OAK  0.020
 7KY  plan-4  CAE  0.020

