# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:58:15 2022
#   Inital geometry file: a 118 line input string
#   Ligand name: methyl 2-[2-(1-benzyl-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)c1CCc2nccn2Cc3ccccc3
#
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
 9QY  9QY  'methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate'  ligand  46  27  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9QY
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
 9QY  CAA  C   CH3   0  -0.422   2.1856   3.8388   0.8390
 9QY  CAF  C   CR16  0  -0.267  -4.6208  -1.8937   2.2443
 9QY  CAG  C   CR16  0  -0.241  -3.9246  -2.6435   1.3065
 9QY  CAH  C   CR16  0  -0.240  -4.7964  -0.5311   2.0392
 9QY  CAI  C   CR15  0  -0.224  -2.5317   3.5008  -1.0011
 9QY  CAJ  C   CR16  0  -0.297  -3.4060  -2.0318   0.1728
 9QY  CAK  C   CR16  0  -0.283  -4.2819   0.0778   0.9029
 9QY  CAL  C   CR15  0  -0.122  -3.2730   2.4576  -1.4716
 9QY  CAM  C   CR16  0  -0.503   3.8061  -1.9061   0.7296
 9QY  CAN  C   CH2   0  -0.519  -0.4644   0.7915   0.1159
 9QY  CAO  C   CH2   0  -0.545   0.6868   0.5929  -0.8849
 9QY  CAP  C   CH2   0  -0.372  -3.0370  -0.0336  -1.2982
 9QY  CAS  C   C     0   0.513   3.1668   1.7734   0.2555
 9QY  CAT  C   CR6   0   0.090  -3.5816  -0.6683  -0.0409
 9QY  CAU  C   CR6   0   0.467   2.6651  -2.4793   0.1869
 9QY  CAV  C   CR6   0   0.407   3.9532  -0.5285   0.7431
 9QY  CAW  C   CR6   0  -0.285   1.6707  -1.6467  -0.3329
 9QY  CAX  C   CR5   0   0.443  -1.4914   1.7277  -0.4163
 9QY  CAY  C   CR6   0   0.261   1.7875  -0.2604  -0.3151
 9QY  CAZ  C   CR6   0  -0.234   2.9447   0.3008   0.2359
 9QY  NAQ  N   N     0  -0.445  -1.4262   3.0356  -0.3478
 9QY  NBA  N   NR5   0  -0.436  -2.5936   1.3290  -1.0988
 9QY  OAB  O   O     0  -0.431   4.1215   2.3223  -0.2342
 9QY  OAD  O   OH1   0  -0.613   5.0360   0.0569   1.2708
 9QY  OAR  O   O2    0  -0.440   2.1891   2.4107   0.8788
 9QY  CL   CL  CL    0  -0.111   0.2791  -2.4188  -1.0377
 9QY  HAB  H   HCH3  0   0.253   1.2198   4.1417   1.2307
 9QY  HAA  H   HCH3  0   0.242   2.9821   4.2502   1.4580
 9QY  HAC  H   HCH3  0   0.239   2.2916   4.2093  -0.1800
 9QY  HAG  H   HCR6  0   0.258  -3.7750  -3.7042   1.4607
 9QY  HAH  H   HCR6  0   0.258  -5.3359   0.0612   2.7667
 9QY  HAI  H   HCR5  0   0.246  -2.7382   4.5557  -1.0968
 9QY  HAJ  H   HCR6  0   0.248  -2.8566  -2.6231  -0.5498
 9QY  HAK  H   HCR6  0   0.254  -4.4275   1.1418   0.7589
 9QY  HAL  H   HCR5  0   0.288  -4.1975   2.4139  -2.0231
 9QY  HAM  H   HCR6  0   0.294   4.5766  -2.5489   1.1399
 9QY  HAO  H   HCH2  0   0.262  -0.9100  -0.1710   0.3727
 9QY  HAN  H   HCH2  0   0.280  -0.0721   1.2096   1.0413
 9QY  HAQ  H   HCH2  0   0.269   0.3071   0.1331  -1.7992
 9QY  HAP  H   HCH2  0   0.278   1.0647   1.5680  -1.1865
 9QY  HAR  H   HCH2  0   0.271  -2.2143  -0.6307  -1.6946
 9QY  HAS  H   HCH2  0   0.297  -3.8043  -0.0155  -2.0734
 9QY  HAD  H   HOH1  0   0.484   5.6496  -0.6073   1.6059
 9QY  OAC  O   OH1   0  -0.605   2.5823  -3.8110   0.1907
 9QY  HAF  H   HCR6  0   0.258  -5.0210  -2.3662   3.1319
 9QY  HAT  H   HOH1  0   0.473   1.7459  -4.1164  -0.1850

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
 9QY  OAC  CAU  single    1.334  0.020  1.334
 9QY  CL   CAW  single    1.741  0.020  1.741
 9QY  CAU  CAM  aromatic  1.387  0.020  1.387
 9QY  CAU  CAW  aromatic  1.397  0.020  1.397
 9QY  CAM  CAV  aromatic  1.385  0.020  1.385
 9QY  CAW  CAY  aromatic  1.391  0.020  1.391
 9QY  CAK  CAH  aromatic  1.388  0.020  1.388
 9QY  CAK  CAT  aromatic  1.392  0.020  1.392
 9QY  CAH  CAF  aromatic  1.389  0.020  1.389
 9QY  CAP  CAT  single    1.510  0.020  1.510
 9QY  CAP  NBA  single    1.447  0.020  1.447
 9QY  CAV  OAD  single    1.339  0.020  1.339
 9QY  CAV  CAZ  aromatic  1.401  0.020  1.401
 9QY  CAY  CAZ  aromatic  1.399  0.020  1.399
 9QY  CAY  CAO  single    1.505  0.020  1.505
 9QY  CAT  CAJ  aromatic  1.391  0.020  1.391
 9QY  CAN  CAO  single    1.538  0.020  1.538
 9QY  CAN  CAX  single    1.488  0.020  1.488
 9QY  NBA  CAX  aromatic  1.356  0.020  1.356
 9QY  NBA  CAL  aromatic  1.369  0.020  1.369
 9QY  CAZ  CAS  single    1.489  0.020  1.489
 9QY  CAF  CAG  aromatic  1.388  0.020  1.388
 9QY  CAX  NAQ  aromatic  1.311  0.020  1.311
 9QY  CAL  CAI  aromatic  1.363  0.020  1.363
 9QY  CAJ  CAG  aromatic  1.389  0.020  1.389
 9QY  NAQ  CAI  aromatic  1.366  0.020  1.366
 9QY  CAS  OAR  single    1.323  0.020  1.323
 9QY  CAS  OAB  double    1.205  0.020  1.205
 9QY  OAR  CAA  single    1.429  0.020  1.429
 9QY  CAA  HAB  single    0.970  0.020  1.090
 9QY  CAA  HAA  single    0.970  0.020  1.090
 9QY  CAA  HAC  single    0.970  0.020  1.090
 9QY  CAF  HAF  single    0.930  0.020  1.080
 9QY  CAG  HAG  single    0.930  0.020  1.080
 9QY  CAH  HAH  single    0.930  0.020  1.080
 9QY  CAI  HAI  single    0.930  0.020  1.080
 9QY  CAJ  HAJ  single    0.930  0.020  1.080
 9QY  CAK  HAK  single    0.930  0.020  1.080
 9QY  CAL  HAL  single    0.930  0.020  1.080
 9QY  CAM  HAM  single    0.930  0.020  1.080
 9QY  CAN  HAO  single    0.970  0.020  1.090
 9QY  CAN  HAN  single    0.970  0.020  1.090
 9QY  CAO  HAQ  single    0.970  0.020  1.090
 9QY  CAO  HAP  single    0.970  0.020  1.090
 9QY  CAP  HAR  single    0.970  0.020  1.090
 9QY  CAP  HAS  single    0.970  0.020  1.090
 9QY  OAC  HAT  single    0.850  0.020  0.980
 9QY  OAD  HAD  single    0.850  0.020  0.980

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
 9QY  HAC  CAA  HAA  109.38  3.000
 9QY  HAC  CAA  HAB  109.22  3.000
 9QY  HAA  CAA  HAB  109.89  3.000
 9QY  HAC  CAA  OAR  111.46  3.000
 9QY  HAA  CAA  OAR  111.09  3.000
 9QY  HAB  CAA  OAR  105.73  3.000
 9QY  HAF  CAF  CAH  120.17  3.000
 9QY  HAF  CAF  CAG  120.25  3.000
 9QY  CAH  CAF  CAG  119.57  3.000
 9QY  HAG  CAG  CAJ  119.76  3.000
 9QY  HAG  CAG  CAF  120.16  3.000
 9QY  CAJ  CAG  CAF  120.07  3.000
 9QY  HAH  CAH  CAK  119.67  3.000
 9QY  HAH  CAH  CAF  120.04  3.000
 9QY  CAK  CAH  CAF  120.29  3.000
 9QY  HAI  CAI  NAQ  122.02  3.000
 9QY  HAI  CAI  CAL  127.83  3.000
 9QY  NAQ  CAI  CAL  110.16  3.000
 9QY  HAJ  CAJ  CAT  119.77  3.000
 9QY  HAJ  CAJ  CAG  119.57  3.000
 9QY  CAT  CAJ  CAG  120.66  3.000
 9QY  HAK  CAK  CAT  120.25  3.000
 9QY  HAK  CAK  CAH  119.32  3.000
 9QY  CAT  CAK  CAH  120.42  3.000
 9QY  HAL  CAL  NBA  122.13  3.000
 9QY  HAL  CAL  CAI  132.39  3.000
 9QY  NBA  CAL  CAI  105.48  3.000
 9QY  HAM  CAM  CAV  120.69  3.000
 9QY  HAM  CAM  CAU  119.18  3.000
 9QY  CAV  CAM  CAU  120.13  3.000
 9QY  HAN  CAN  HAO  106.61  3.000
 9QY  HAN  CAN  CAX  108.12  3.000
 9QY  HAO  CAN  CAX  110.93  3.000
 9QY  HAN  CAN  CAO  109.45  3.000
 9QY  HAO  CAN  CAO  110.17  3.000
 9QY  CAX  CAN  CAO  111.41  3.000
 9QY  HAP  CAO  HAQ  105.43  3.000
 9QY  HAP  CAO  CAY  111.04  3.000
 9QY  HAQ  CAO  CAY  109.43  3.000
 9QY  HAP  CAO  CAN  108.93  3.000
 9QY  HAQ  CAO  CAN  109.82  3.000
 9QY  CAY  CAO  CAN  111.98  3.000
 9QY  HAS  CAP  HAR  106.34  3.000
 9QY  HAS  CAP  NBA  107.33  3.000
 9QY  HAR  CAP  NBA  109.54  3.000
 9QY  HAS  CAP  CAT  110.18  3.000
 9QY  HAR  CAP  CAT  110.15  3.000
 9QY  NBA  CAP  CAT  113.06  3.000
 9QY  OAR  CAS  OAB  123.87  3.000
 9QY  OAB  CAS  CAZ  124.27  3.000
 9QY  OAR  CAS  CAZ  111.85  3.000
 9QY  CAP  CAT  CAK  121.38  3.000
 9QY  CAP  CAT  CAJ  119.62  3.000
 9QY  CAK  CAT  CAJ  118.99  3.000
 9QY  OAC  CAU  CAW  123.48  3.000
 9QY  CAW  CAU  CAM  118.98  3.000
 9QY  OAC  CAU  CAM  117.54  3.000
 9QY  OAD  CAV  CAZ  117.78  3.000
 9QY  CAZ  CAV  CAM  120.58  3.000
 9QY  OAD  CAV  CAM  121.62  3.000
 9QY  CL   CAW  CAY  120.95  3.000
 9QY  CAY  CAW  CAU  121.96  3.000
 9QY  CL   CAW  CAU  117.09  3.000
 9QY  NBA  CAX  NAQ  111.10  3.000
 9QY  NAQ  CAX  CAN  125.06  3.000
 9QY  NBA  CAX  CAN  123.77  3.000
 9QY  CAZ  CAY  CAW  118.30  3.000
 9QY  CAZ  CAY  CAO  121.78  3.000
 9QY  CAW  CAY  CAO  119.92  3.000
 9QY  CAY  CAZ  CAV  120.04  3.000
 9QY  CAY  CAZ  CAS  121.67  3.000
 9QY  CAV  CAZ  CAS  118.25  3.000
 9QY  CAX  NAQ  CAI  105.93  3.000
 9QY  CAX  NBA  CAP  126.53  3.000
 9QY  CAX  NBA  CAL  107.34  3.000
 9QY  CAP  NBA  CAL  125.93  3.000
 9QY  HAD  OAD  CAV  110.51  3.000
 9QY  CAS  OAR  CAA  118.05  3.000
 9QY  HAT  OAC  CAU  111.60  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
 9QY  CONST_01  CAT  CAK  CAH  CAF     0.00   0.0  0
 9QY  CONST_02  CAT  CAJ  CAG  CAF     0.00   0.0  0
 9QY  CONST_03  CAK  CAH  CAF  CAG     0.00   0.0  0
 9QY  CONST_04  CAK  CAT  CAJ  CAG     0.00   0.0  0
 9QY  CONST_05  CAJ  CAT  CAK  CAH     0.00   0.0  0
 9QY  CONST_06  CAJ  CAG  CAF  CAH     0.00   0.0  0
 9QY  CONST_07  CAX  NBA  CAL  CAI     0.00   0.0  0
 9QY  CONST_08  NBA  CAX  NAQ  CAI     0.00   0.0  0
 9QY  CONST_09  NAQ  CAX  NBA  CAL     0.00   0.0  0
 9QY  CONST_10  CAX  NAQ  CAI  CAL     0.00   0.0  0
 9QY  CONST_11  CAY  CAW  CAU  CAM     0.00   0.0  0
 9QY  CONST_12  CAY  CAZ  CAV  CAM     0.00   0.0  0
 9QY  CONST_13  CAZ  CAV  CAM  CAU     0.00   0.0  0
 9QY  CONST_14  CAZ  CAY  CAW  CAU     0.00   0.0  0
 9QY  CONST_15  CAW  CAU  CAM  CAV     0.00   0.0  0
 9QY  CONST_16  CAW  CAY  CAZ  CAV     0.00   0.0  0
 9QY  CONST_17  NBA  CAL  CAI  NAQ     0.00   0.0  0
 9QY  CONST_18  CAP  CAT  CAJ  CAG   180.00   0.0  0
 9QY  CONST_19  CAP  CAT  CAK  CAH   180.00   0.0  0
 9QY  CONST_20  CAP  NBA  CAL  CAI   180.00   0.0  0
 9QY  CONST_21  CAN  CAX  NAQ  CAI   180.00   0.0  0
 9QY  CONST_22  CAN  CAX  NBA  CAL   180.00   0.0  0
 9QY  CONST_23  CL   CAW  CAU  CAM   180.00   0.0  0
 9QY  CONST_24  CAS  CAZ  CAV  CAM   180.00   0.0  0
 9QY  CONST_25  CAU  CAW  CAY  CAO   180.00   0.0  0
 9QY  CONST_26  CAV  CAZ  CAY  CAO   180.00   0.0  0
 9QY  CONST_27  NAQ  CAX  NBA  CAP   180.00   0.0  0
 9QY  CONST_28  CAW  CAY  CAZ  CAS   180.00   0.0  0
 9QY  CONST_29  OAD  CAV  CAM  CAU   180.00   0.0  0
 9QY  CONST_30  OAC  CAU  CAM  CAV   180.00   0.0  0
 9QY  CONST_31  OAC  CAU  CAW  CAY   180.00   0.0  0
 9QY  CONST_32  OAD  CAV  CAZ  CAY   180.00   0.0  0
 9QY  CONST_33  CL   CAW  CAY  CAZ   180.00   0.0  0
 9QY  CONST_34  HAK  CAK  CAH  CAF   180.00   0.0  0
 9QY  CONST_35  HAJ  CAJ  CAG  CAF   180.00   0.0  0
 9QY  CONST_36  HAH  CAH  CAF  CAG   180.00   0.0  0
 9QY  CONST_37  HAG  CAG  CAF  CAH   180.00   0.0  0
 9QY  CONST_38  HAF  CAF  CAG  CAJ   180.00   0.0  0
 9QY  CONST_39  HAM  CAM  CAU  CAW   180.00   0.0  0
 9QY  CONST_40  HAL  CAL  NBA  CAX   180.00   0.0  0
 9QY  CONST_41  HAI  CAI  NAQ  CAX   180.00   0.0  0
 9QY  Var_01    NBA  CAP  CAT  CAJ  -146.84  30.0  2
 9QY  Var_02    CAT  CAP  NBA  CAL  -102.75  30.0  2
 9QY  Var_03    CAW  CAY  CAO  CAN    81.95  30.0  1
 9QY  Var_04    NBA  CAX  CAN  CAO    92.95  30.0  2
 9QY  Var_05    OAR  CAS  CAZ  CAV  -125.13  30.0  2
 9QY  Var_06    CAY  CAO  CAN  CAX   175.26  30.0  3
 9QY  Var_07    CAZ  CAS  OAR  CAA  -172.75  30.0  2
 9QY  Var_08    HAB  CAA  OAR  CAS   169.23  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
 9QY  plan-1  CAI  0.020
 9QY  plan-1  CAL  0.020
 9QY  plan-1  CAN  0.020
 9QY  plan-1  CAP  0.020
 9QY  plan-1  CAX  0.020
 9QY  plan-1  NAQ  0.020
 9QY  plan-1  NBA  0.020
 9QY  plan-1  HAI  0.020
 9QY  plan-1  HAL  0.020
 9QY  plan-2  CAF  0.020
 9QY  plan-2  CAG  0.020
 9QY  plan-2  CAH  0.020
 9QY  plan-2  CAJ  0.020
 9QY  plan-2  CAK  0.020
 9QY  plan-2  CAP  0.020
 9QY  plan-2  CAT  0.020
 9QY  plan-2  HAG  0.020
 9QY  plan-2  HAH  0.020
 9QY  plan-2  HAJ  0.020
 9QY  plan-2  HAK  0.020
 9QY  plan-2  HAF  0.020
 9QY  plan-3  CAM  0.020
 9QY  plan-3  CAO  0.020
 9QY  plan-3  CAS  0.020
 9QY  plan-3  CAU  0.020
 9QY  plan-3  CAV  0.020
 9QY  plan-3  CAW  0.020
 9QY  plan-3  CAY  0.020
 9QY  plan-3  CAZ  0.020
 9QY  plan-3  OAD  0.020
 9QY  plan-3  CL   0.020
 9QY  plan-3  HAM  0.020
 9QY  plan-3  OAC  0.020
 9QY  plan-4  CAS  0.020
 9QY  plan-4  CAZ  0.020
 9QY  plan-4  OAB  0.020
 9QY  plan-4  OAR  0.020

