# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 06:52:32 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1c(O)cc(O)c(C(=O)OC)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
 D57  D57  'dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate'  ligand  52  30  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D57
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
 D57  CAA  C  CH3   0  -0.425   2.1848   4.0786   1.5499
 D57  CAC  C  C     0   0.512   2.5701   2.1445   0.2673
 D57  CAE  C  CR6   0  -0.199   2.6010   0.6529   0.3058
 D57  CAF  C  CR6   0   0.411   3.5976   0.0371   1.0673
 D57  CAH  C  CR16  0  -0.536   3.7010  -1.3452   1.1086
 D57  CAI  C  CR6   0   0.412   2.8031  -2.1171   0.3871
 D57  CAK  C  CR6   0  -0.203   1.7986  -1.5128  -0.3772
 D57  CAL  C  C     0   0.520   0.8264  -2.3870  -1.0914
 D57  CAO  C  CH3   0  -0.426   0.6032  -4.0664  -2.7230
 D57  CAP  C  CR6   0   0.179   1.6958  -0.1209  -0.4228
 D57  CAQ  C  CH2   0  -0.571   0.5941   0.5511  -1.2008
 D57  CAR  C  CH2   0  -0.531  -0.6018   0.9035  -0.3021
 D57  CAS  C  CR5   0   0.464  -1.6742   1.5963  -1.0703
 D57  CAU  C  CR15  0  -0.230  -2.7520   3.0440  -2.2160
 D57  CAV  C  CR15  0  -0.118  -3.5562   1.9454  -2.1449
 D57  CAY  C  CR6   0   0.113  -3.7581  -0.3408   0.4268
 D57  CAZ  C  CR16  0  -0.307  -3.3000  -1.3653   1.2477
 D57  CBA  C  CR16  0  -0.245  -3.7019  -1.4409   2.5759
 D57  CBB  C  CR16  0  -0.265  -4.5646  -0.4870   3.0960
 D57  CBC  C  CR16  0  -0.240  -5.0236   0.5422   2.2817
 D57  CBD  C  CR16  0  -0.283  -4.6248   0.6132   0.9552
 D57  NAT  N  N     0  -0.456  -1.5851   2.8154  -1.5455
 D57  NAW  N  NR5   0  -0.434  -2.8536   1.0235  -1.4164
 D57  OAB  O  O2    0  -0.436   2.2135   2.6536   1.4340
 D57  OAD  O  O     0  -0.430   2.8333   2.8096  -0.7034
 D57  OAG  O  OH1   0  -0.614   4.4484   0.8362   1.7226
 D57  OAJ  O  OH1   0  -0.613   2.8352  -3.4551   0.4165
 D57  OAM  O  O     0  -0.433  -0.3586  -2.4172  -0.8645
 D57  OAN  O  O2    0  -0.434   1.4155  -3.1306  -2.0100
 D57  H1   H  HCH3  0   0.241   1.4360   4.5123   0.8877
 D57  H2   H  HCH3  0   0.255   1.9191   4.2874   2.5814
 D57  H3   H  HCH3  0   0.243   3.1581   4.5151   1.3286
 D57  H4   H  HCR6  0   0.296   4.4789  -1.8179   1.6991
 D57  H5   H  HCH3  0   0.242  -0.1462  -3.5582  -3.3292
 D57  H6   H  HCH3  0   0.254   1.2805  -4.6144  -3.3705
 D57  H7   H  HCH3  0   0.242   0.1076  -4.7609  -2.0453
 D57  H8   H  HCH2  0   0.276   0.9661   1.4608  -1.6697
 D57  H9   H  HCH2  0   0.271   0.2535  -0.0782  -2.0230
 D57  H10  H  HCH2  0   0.278  -0.9809  -0.0018   0.1701
 D57  H11  H  HCH2  0   0.267  -0.2766   1.5564   0.5105
 D57  H12  H  HCR5  0   0.246  -2.9523   3.9803  -2.7140
 D57  H13  H  HCR5  0   0.289  -4.5361   1.7356  -2.5408
 D57  H14  H  HCH2  0   0.291  -2.5629  -1.0293  -1.2162
 D57  H15  H  HCH2  0   0.293  -4.1759  -0.5302  -1.6700
 D57  H16  H  HCR6  0   0.258  -2.6168  -2.1054   0.8480
 D57  H17  H  HCR6  0   0.257  -3.3336  -2.2419   3.2038
 D57  H18  H  HCR6  0   0.257  -4.8766  -0.5417   4.1308
 D57  H19  H  HCR6  0   0.257  -5.6964   1.2900   2.6814
 D57  H20  H  HCR6  0   0.253  -4.9950   1.4181   0.3308
 D57  H21  H  HOH1  0   0.486   5.1163   0.3209   2.1906
 D57  H22  H  HOH1  0   0.486   3.5370  -3.7685   0.9991
 D57  CAX  C  CH2   0  -0.419  -3.3350  -0.2855  -1.0201

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
 D57  CAU  CAV  aromatic  1.363  0.020  1.363
 D57  CAU  NAT  aromatic  1.365  0.020  1.365
 D57  CAV  NAW  aromatic  1.369  0.020  1.369
 D57  NAT  CAS  aromatic  1.311  0.020  1.311
 D57  NAW  CAX  single    1.450  0.020  1.450
 D57  NAW  CAS  aromatic  1.356  0.020  1.356
 D57  CAX  CAY  single    1.509  0.020  1.509
 D57  CAS  CAR  single    1.490  0.020  1.490
 D57  CAY  CBD  aromatic  1.393  0.020  1.393
 D57  CAY  CAZ  aromatic  1.390  0.020  1.390
 D57  CBD  CBC  aromatic  1.387  0.020  1.387
 D57  CAR  CAQ  single    1.537  0.020  1.537
 D57  CAO  OAN  single    1.430  0.020  1.430
 D57  CAZ  CBA  aromatic  1.390  0.020  1.390
 D57  CBC  CBB  aromatic  1.390  0.020  1.390
 D57  OAN  CAL  single    1.321  0.020  1.321
 D57  OAD  CAC  double    1.206  0.020  1.206
 D57  CAQ  CAP  single    1.507  0.020  1.507
 D57  CBA  CBB  aromatic  1.387  0.020  1.387
 D57  CAL  CAK  single    1.490  0.020  1.490
 D57  CAL  OAM  double    1.207  0.020  1.207
 D57  CAP  CAK  aromatic  1.396  0.020  1.396
 D57  CAP  CAE  aromatic  1.396  0.020  1.396
 D57  CAC  CAE  single    1.492  0.020  1.492
 D57  CAC  OAB  single    1.322  0.020  1.322
 D57  CAK  CAI  aromatic  1.399  0.020  1.399
 D57  CAE  CAF  aromatic  1.397  0.020  1.397
 D57  CAA  OAB  single    1.430  0.020  1.430
 D57  CAI  OAJ  single    1.339  0.020  1.339
 D57  CAI  CAH  aromatic  1.387  0.020  1.387
 D57  CAF  OAG  single    1.339  0.020  1.339
 D57  CAF  CAH  aromatic  1.387  0.020  1.387
 D57  CAA  H1   single    0.970  0.020  1.090
 D57  CAA  H2   single    0.970  0.020  1.090
 D57  CAA  H3   single    0.970  0.020  1.090
 D57  CAH  H4   single    0.930  0.020  1.080
 D57  CAO  H5   single    0.970  0.020  1.090
 D57  CAO  H6   single    0.970  0.020  1.090
 D57  CAO  H7   single    0.970  0.020  1.090
 D57  CAQ  H8   single    0.970  0.020  1.090
 D57  CAQ  H9   single    0.970  0.020  1.090
 D57  CAR  H10  single    0.970  0.020  1.090
 D57  CAR  H11  single    0.970  0.020  1.090
 D57  CAU  H12  single    0.930  0.020  1.080
 D57  CAV  H13  single    0.930  0.020  1.080
 D57  CAX  H14  single    0.970  0.020  1.090
 D57  CAX  H15  single    0.970  0.020  1.090
 D57  CAZ  H16  single    0.930  0.020  1.080
 D57  CBA  H17  single    0.930  0.020  1.080
 D57  CBB  H18  single    0.930  0.020  1.080
 D57  CBC  H19  single    0.930  0.020  1.080
 D57  CBD  H20  single    0.930  0.020  1.080
 D57  OAG  H21  single    0.850  0.020  0.980
 D57  OAJ  H22  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
 D57  H3   CAA  H2   109.55  3.000
 D57  H3   CAA  H1   109.34  3.000
 D57  H2   CAA  H1   109.43  3.000
 D57  H3   CAA  OAB  111.40  3.000
 D57  H2   CAA  OAB  105.88  3.000
 D57  H1   CAA  OAB  111.17  3.000
 D57  OAD  CAC  OAB  123.84  3.000
 D57  OAB  CAC  CAE  111.58  3.000
 D57  OAD  CAC  CAE  124.58  3.000
 D57  CAP  CAE  CAF  120.18  3.000
 D57  CAF  CAE  CAC  117.99  3.000
 D57  CAP  CAE  CAC  121.80  3.000
 D57  OAG  CAF  CAH  122.21  3.000
 D57  CAH  CAF  CAE  120.58  3.000
 D57  OAG  CAF  CAE  117.20  3.000
 D57  H4   CAH  CAI  120.33  3.000
 D57  H4   CAH  CAF  120.26  3.000
 D57  CAI  CAH  CAF  119.41  3.000
 D57  OAJ  CAI  CAK  117.44  3.000
 D57  OAJ  CAI  CAH  121.97  3.000
 D57  CAK  CAI  CAH  120.57  3.000
 D57  CAP  CAK  CAL  121.41  3.000
 D57  CAP  CAK  CAI  120.07  3.000
 D57  CAL  CAK  CAI  118.48  3.000
 D57  OAN  CAL  OAM  123.69  3.000
 D57  OAM  CAL  CAK  124.42  3.000
 D57  OAN  CAL  CAK  111.89  3.000
 D57  H7   CAO  H6   109.45  3.000
 D57  H7   CAO  H5   109.30  3.000
 D57  H6   CAO  H5   109.43  3.000
 D57  H7   CAO  OAN  111.44  3.000
 D57  H6   CAO  OAN  105.87  3.000
 D57  H5   CAO  OAN  111.28  3.000
 D57  CAQ  CAP  CAK  121.01  3.000
 D57  CAK  CAP  CAE  119.19  3.000
 D57  CAQ  CAP  CAE  119.76  3.000
 D57  H9   CAQ  H8   105.32  3.000
 D57  H9   CAQ  CAR  109.29  3.000
 D57  H8   CAQ  CAR  109.03  3.000
 D57  H9   CAQ  CAP  111.13  3.000
 D57  H8   CAQ  CAP  110.19  3.000
 D57  CAR  CAQ  CAP  111.67  3.000
 D57  H11  CAR  H10  106.15  3.000
 D57  H11  CAR  CAS  108.67  3.000
 D57  H10  CAR  CAS  111.06  3.000
 D57  H11  CAR  CAQ  109.91  3.000
 D57  H10  CAR  CAQ  109.50  3.000
 D57  CAS  CAR  CAQ  111.42  3.000
 D57  NAW  CAS  NAT  111.05  3.000
 D57  NAW  CAS  CAR  124.14  3.000
 D57  NAT  CAS  CAR  124.76  3.000
 D57  H12  CAU  NAT  122.04  3.000
 D57  H12  CAU  CAV  127.86  3.000
 D57  NAT  CAU  CAV  110.10  3.000
 D57  H13  CAV  NAW  122.09  3.000
 D57  H13  CAV  CAU  132.39  3.000
 D57  NAW  CAV  CAU  105.52  3.000
 D57  CBD  CAY  CAZ  119.06  3.000
 D57  CAZ  CAY  CAX  120.05  3.000
 D57  CBD  CAY  CAX  120.88  3.000
 D57  H16  CAZ  CBA  119.85  3.000
 D57  H16  CAZ  CAY  119.55  3.000
 D57  CBA  CAZ  CAY  120.60  3.000
 D57  H17  CBA  CBB  120.19  3.000
 D57  H17  CBA  CAZ  119.76  3.000
 D57  CBB  CBA  CAZ  120.05  3.000
 D57  H18  CBB  CBC  120.15  3.000
 D57  H18  CBB  CBA  120.20  3.000
 D57  CBC  CBB  CBA  119.65  3.000
 D57  H19  CBC  CBD  119.77  3.000
 D57  H19  CBC  CBB  120.03  3.000
 D57  CBD  CBC  CBB  120.21  3.000
 D57  H20  CBD  CBC  119.39  3.000
 D57  H20  CBD  CAY  120.17  3.000
 D57  CBC  CBD  CAY  120.44  3.000
 D57  CAU  NAT  CAS  105.99  3.000
 D57  CAX  NAW  CAV  125.66  3.000
 D57  CAX  NAW  CAS  126.89  3.000
 D57  CAV  NAW  CAS  107.32  3.000
 D57  CAC  OAB  CAA  117.44  3.000
 D57  H21  OAG  CAF  111.02  3.000
 D57  H22  OAJ  CAI  110.83  3.000
 D57  CAO  OAN  CAL  117.52  3.000
 D57  H15  CAX  H14  106.62  3.000
 D57  H15  CAX  NAW  107.20  3.000
 D57  H14  CAX  NAW  109.38  3.000
 D57  H15  CAX  CAY  110.31  3.000
 D57  H14  CAX  CAY  110.26  3.000
 D57  NAW  CAX  CAY  112.85  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
 D57  CONST_01  CAI  CAK  CAP  CAE     0.00   0.0  0
 D57  CONST_02  CAI  CAH  CAF  CAE     0.00   0.0  0
 D57  CONST_03  CAK  CAP  CAE  CAF     0.00   0.0  0
 D57  CONST_04  CAK  CAI  CAH  CAF     0.00   0.0  0
 D57  CONST_05  CAP  CAK  CAI  CAH     0.00   0.0  0
 D57  CONST_06  CAP  CAE  CAF  CAH     0.00   0.0  0
 D57  CONST_07  CAV  CAU  NAT  CAS     0.00   0.0  0
 D57  CONST_08  CAU  CAV  NAW  CAS     0.00   0.0  0
 D57  CONST_09  NAW  CAS  NAT  CAU     0.00   0.0  0
 D57  CONST_10  NAT  CAS  NAW  CAV     0.00   0.0  0
 D57  CONST_11  CBB  CBC  CBD  CAY     0.00   0.0  0
 D57  CONST_12  CBB  CBA  CAZ  CAY     0.00   0.0  0
 D57  CONST_13  CBC  CBD  CAY  CAZ     0.00   0.0  0
 D57  CONST_14  CBC  CBB  CBA  CAZ     0.00   0.0  0
 D57  CONST_15  CBD  CAY  CAZ  CBA     0.00   0.0  0
 D57  CONST_16  CBD  CBC  CBB  CBA     0.00   0.0  0
 D57  CONST_17  NAW  CAV  CAU  NAT     0.00   0.0  0
 D57  CONST_18  CAK  CAP  CAE  CAC   180.00   0.0  0
 D57  CONST_19  CAH  CAF  CAE  CAC   180.00   0.0  0
 D57  CONST_20  CAL  CAK  CAP  CAE   180.00   0.0  0
 D57  CONST_21  CAQ  CAP  CAE  CAF   180.00   0.0  0
 D57  CONST_22  OAJ  CAI  CAH  CAF   180.00   0.0  0
 D57  CONST_23  CAL  CAK  CAI  CAH   180.00   0.0  0
 D57  CONST_24  CAQ  CAP  CAK  CAI   180.00   0.0  0
 D57  CONST_25  OAG  CAF  CAH  CAI   180.00   0.0  0
 D57  CONST_26  OAJ  CAI  CAK  CAP   180.00   0.0  0
 D57  CONST_27  OAG  CAF  CAE  CAP   180.00   0.0  0
 D57  CONST_28  CAU  NAT  CAS  CAR   180.00   0.0  0
 D57  CONST_29  CAV  NAW  CAS  CAR   180.00   0.0  0
 D57  CONST_30  CAX  NAW  CAV  CAU   180.00   0.0  0
 D57  CONST_31  NAT  CAS  NAW  CAX   180.00   0.0  0
 D57  CONST_32  CBC  CBD  CAY  CAX   180.00   0.0  0
 D57  CONST_33  CBA  CAZ  CAY  CAX   180.00   0.0  0
 D57  CONST_34  H4   CAH  CAF  CAE   180.00   0.0  0
 D57  CONST_35  H12  CAU  NAT  CAS   180.00   0.0  0
 D57  CONST_36  H13  CAV  NAW  CAS   180.00   0.0  0
 D57  CONST_37  H19  CBC  CBD  CAY   180.00   0.0  0
 D57  CONST_38  H17  CBA  CAZ  CAY   180.00   0.0  0
 D57  CONST_39  H20  CBD  CAY  CAZ   180.00   0.0  0
 D57  CONST_40  H18  CBB  CBA  CAZ   180.00   0.0  0
 D57  CONST_41  H16  CAZ  CBA  CBB   180.00   0.0  0
 D57  Var_01    CAY  CAX  NAW  CAS    72.76  30.0  2
 D57  Var_02    NAW  CAX  CAY  CAZ  -130.95  30.0  2
 D57  Var_03    CAR  CAQ  CAP  CAE   -82.09  30.0  2
 D57  Var_04    OAD  CAC  CAE  CAF   110.93  30.0  1
 D57  Var_05    OAN  CAL  CAK  CAI   -63.71  30.0  1
 D57  Var_06    CAS  CAR  CAQ  CAP   178.66  30.0  2
 D57  Var_07    NAT  CAS  CAR  CAQ   -70.14  30.0  1
 D57  Var_08    CAE  CAC  OAB  CAA   178.02  30.0  1
 D57  Var_09    H1   CAA  OAB  CAC    63.90  30.0  3
 D57  Var_10    H5   CAO  OAN  CAL    64.94  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
 D57  plan-1  CAR  0.020
 D57  plan-1  CAS  0.020
 D57  plan-1  CAU  0.020
 D57  plan-1  CAV  0.020
 D57  plan-1  NAT  0.020
 D57  plan-1  NAW  0.020
 D57  plan-1  H12  0.020
 D57  plan-1  H13  0.020
 D57  plan-1  CAX  0.020
 D57  plan-2  CAC  0.020
 D57  plan-2  CAE  0.020
 D57  plan-2  CAF  0.020
 D57  plan-2  CAH  0.020
 D57  plan-2  CAI  0.020
 D57  plan-2  CAK  0.020
 D57  plan-2  CAL  0.020
 D57  plan-2  CAP  0.020
 D57  plan-2  CAQ  0.020
 D57  plan-2  OAG  0.020
 D57  plan-2  OAJ  0.020
 D57  plan-2  H4   0.020
 D57  plan-3  CAY  0.020
 D57  plan-3  CAZ  0.020
 D57  plan-3  CBA  0.020
 D57  plan-3  CBB  0.020
 D57  plan-3  CBC  0.020
 D57  plan-3  CBD  0.020
 D57  plan-3  H16  0.020
 D57  plan-3  H17  0.020
 D57  plan-3  H18  0.020
 D57  plan-3  H19  0.020
 D57  plan-3  H20  0.020
 D57  plan-3  CAX  0.020
 D57  plan-4  CAC  0.020
 D57  plan-4  CAE  0.020
 D57  plan-4  OAB  0.020
 D57  plan-4  OAD  0.020
 D57  plan-5  CAK  0.020
 D57  plan-5  CAL  0.020
 D57  plan-5  OAM  0.020
 D57  plan-5  OAN  0.020

