# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:18:35 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl
#
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
 EQD  EQD  5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol  ligand  40  24  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EQD
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
 EQD  CAB  C   CR6   0  -0.280   1.9610  -1.1857  -0.5656
 EQD  CAC  C   CR6   0   0.298   1.8850   0.1827  -0.3163
 EQD  CAD  C   CH2   0  -0.520   0.7299   1.0005  -0.8141
 EQD  CAE  C   CH2   0  -0.529  -0.4156   1.0320   0.2129
 EQD  CAF  C   CR5   0   0.453  -1.5630   1.8496  -0.2688
 EQD  CAH  C   CR15  0  -0.230  -2.8320   3.5011  -0.7519
 EQD  CAI  C   CR15  0  -0.115  -3.4163   2.4022  -1.3077
 EQD  CAL  C   CR6   0   0.128  -3.4339  -0.7883  -0.1175
 EQD  CAM  C   CR16  0  -0.283  -4.6087  -0.3501   0.4900
 EQD  CAN  C   CR16  0  -0.239  -5.1444  -1.0397   1.5669
 EQD  CAO  C   CR16  0  -0.264  -4.5139  -2.1811   2.0495
 EQD  CAP  C   CR16  0  -0.245  -3.3450  -2.6249   1.4493
 EQD  CAQ  C   CR16  0  -0.301  -2.8082  -1.9294   0.3720
 EQD  CAR  C   CR6   0  -0.279   2.8976   0.7561   0.4494
 EQD  CAT  C   CR6   0   0.470   3.9648   0.0013   0.9353
 EQD  CAV  C   CR16  0  -0.548   4.0164  -1.3578   0.6601
 EQD  CAW  C   CR6   0   0.469   3.0162  -1.9619  -0.0879
 EQD  NAG  N   N     0  -0.455  -1.6799   3.1459  -0.1108
 EQD  NAJ  N   NR5   0  -0.428  -2.5933   1.3528  -0.9985
 EQD  OAU  O   OH1   0  -0.608   4.9023   0.6265   1.6559
 EQD  OAX  O   OH1   0  -0.609   3.0175  -3.2686  -0.3734
 EQD  CLB  CL  CL    0  -0.098   0.7343  -1.9924  -1.4870
 EQD  CLR  CL  CL    0  -0.104   2.8657   2.4425   0.8421
 EQD  H1   H   HCH2  0   0.273   1.0525   2.0213  -1.0160
 EQD  H2   H   HCH2  0   0.269   0.3717   0.5981  -1.7617
 EQD  H3   H   HCH2  0   0.267  -0.7323   0.0144   0.4495
 EQD  H4   H   HCH2  0   0.275  -0.0549   1.4697   1.1446
 EQD  H5   H   HCR5  0   0.247  -3.1785   4.5227  -0.7811
 EQD  H6   H   HCR5  0   0.289  -4.3169   2.2712  -1.8845
 EQD  H7   H   HCH2  0   0.273  -1.9437  -0.5203  -1.6418
 EQD  H8   H   HCH2  0   0.297  -3.5552  -0.0641  -2.1364
 EQD  H9   H   HCR6  0   0.254  -5.1135   0.5354   0.1216
 EQD  H10  H   HCR6  0   0.259  -6.0582  -0.6890   2.0289
 EQD  H11  H   HCR6  0   0.258  -4.9336  -2.7208   2.8886
 EQD  H12  H   HCR6  0   0.259  -2.8450  -3.5108   1.8190
 EQD  H13  H   HCR6  0   0.242  -1.8917  -2.2805  -0.0876
 EQD  H14  H   HCR6  0   0.302   4.8400  -1.9537   1.0387
 EQD  H15  H   HOH1  0   0.486   5.5886   0.0051   1.9264
 EQD  H16  H   HOH1  0   0.486   3.7869  -3.6998   0.0171
 EQD  CAK  C   CH2   0  -0.419  -2.8599  -0.0419  -1.2965

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
 EQD  OAX  CAW  single    1.337  0.020  1.337
 EQD  CAV  CAW  aromatic  1.387  0.020  1.387
 EQD  CAV  CAT  aromatic  1.388  0.020  1.388
 EQD  OAU  CAT  single    1.338  0.020  1.338
 EQD  CAW  CAB  aromatic  1.394  0.020  1.394
 EQD  CAT  CAR  aromatic  1.395  0.020  1.395
 EQD  CAB  CLB  single    1.733  0.020  1.733
 EQD  CAB  CAC  aromatic  1.393  0.020  1.393
 EQD  CAR  CAC  aromatic  1.393  0.020  1.393
 EQD  CAR  CLR  single    1.732  0.020  1.732
 EQD  CAC  CAD  single    1.500  0.020  1.500
 EQD  CAO  CAP  aromatic  1.387  0.020  1.387
 EQD  CAO  CAN  aromatic  1.390  0.020  1.390
 EQD  CAP  CAQ  aromatic  1.390  0.020  1.390
 EQD  CAD  CAE  single    1.539  0.020  1.539
 EQD  CAN  CAM  aromatic  1.386  0.020  1.386
 EQD  CAQ  CAL  aromatic  1.390  0.020  1.390
 EQD  CAM  CAL  aromatic  1.393  0.020  1.393
 EQD  CAL  CAK  single    1.509  0.020  1.509
 EQD  CAE  CAF  single    1.489  0.020  1.489
 EQD  CAK  NAJ  single    1.451  0.020  1.451
 EQD  CAF  NAJ  aromatic  1.357  0.020  1.357
 EQD  CAF  NAG  aromatic  1.311  0.020  1.311
 EQD  NAJ  CAI  aromatic  1.369  0.020  1.369
 EQD  NAG  CAH  aromatic  1.365  0.020  1.365
 EQD  CAI  CAH  aromatic  1.363  0.020  1.363
 EQD  CAD  H1   single    0.970  0.020  1.090
 EQD  CAD  H2   single    0.970  0.020  1.090
 EQD  CAE  H3   single    0.970  0.020  1.090
 EQD  CAE  H4   single    0.970  0.020  1.090
 EQD  CAH  H5   single    0.930  0.020  1.080
 EQD  CAI  H6   single    0.930  0.020  1.080
 EQD  CAK  H7   single    0.970  0.020  1.090
 EQD  CAK  H8   single    0.970  0.020  1.090
 EQD  CAM  H9   single    0.930  0.020  1.080
 EQD  CAN  H10  single    0.930  0.020  1.080
 EQD  CAO  H11  single    0.930  0.020  1.080
 EQD  CAP  H12  single    0.930  0.020  1.080
 EQD  CAQ  H13  single    0.930  0.020  1.080
 EQD  CAV  H14  single    0.930  0.020  1.080
 EQD  OAU  H15  single    0.850  0.020  0.980
 EQD  OAX  H16  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
 EQD  CLB  CAB  CAW  117.29  3.000
 EQD  CLB  CAB  CAC  120.91  3.000
 EQD  CAW  CAB  CAC  121.80  3.000
 EQD  CAR  CAC  CAD  121.18  3.000
 EQD  CAD  CAC  CAB  121.21  3.000
 EQD  CAR  CAC  CAB  117.58  3.000
 EQD  H2   CAD  H1   106.39  3.000
 EQD  H2   CAD  CAE  110.07  3.000
 EQD  H1   CAD  CAE  108.97  3.000
 EQD  H2   CAD  CAC  109.89  3.000
 EQD  H1   CAD  CAC  110.13  3.000
 EQD  CAE  CAD  CAC  111.27  3.000
 EQD  H4   CAE  H3   106.55  3.000
 EQD  H4   CAE  CAF  108.11  3.000
 EQD  H3   CAE  CAF  111.00  3.000
 EQD  H4   CAE  CAD  109.40  3.000
 EQD  H3   CAE  CAD  109.97  3.000
 EQD  CAF  CAE  CAD  111.65  3.000
 EQD  NAJ  CAF  NAG  111.05  3.000
 EQD  NAG  CAF  CAE  124.93  3.000
 EQD  NAJ  CAF  CAE  123.93  3.000
 EQD  H5   CAH  NAG  121.99  3.000
 EQD  H5   CAH  CAI  127.91  3.000
 EQD  NAG  CAH  CAI  110.09  3.000
 EQD  H6   CAI  NAJ  122.02  3.000
 EQD  H6   CAI  CAH  132.43  3.000
 EQD  NAJ  CAI  CAH  105.55  3.000
 EQD  CAQ  CAL  CAM  118.95  3.000
 EQD  CAM  CAL  CAK  120.39  3.000
 EQD  CAQ  CAL  CAK  120.65  3.000
 EQD  H9   CAM  CAN  119.37  3.000
 EQD  H9   CAM  CAL  120.10  3.000
 EQD  CAN  CAM  CAL  120.53  3.000
 EQD  H10  CAN  CAO  120.05  3.000
 EQD  H10  CAN  CAM  119.78  3.000
 EQD  CAO  CAN  CAM  120.18  3.000
 EQD  H11  CAO  CAP  120.18  3.000
 EQD  H11  CAO  CAN  120.17  3.000
 EQD  CAP  CAO  CAN  119.65  3.000
 EQD  H12  CAP  CAQ  119.73  3.000
 EQD  H12  CAP  CAO  120.22  3.000
 EQD  CAQ  CAP  CAO  120.05  3.000
 EQD  H13  CAQ  CAP  119.55  3.000
 EQD  H13  CAQ  CAL  119.81  3.000
 EQD  CAP  CAQ  CAL  120.64  3.000
 EQD  CLR  CAR  CAT  117.53  3.000
 EQD  CLR  CAR  CAC  120.80  3.000
 EQD  CAT  CAR  CAC  121.67  3.000
 EQD  OAU  CAT  CAV  122.59  3.000
 EQD  OAU  CAT  CAR  118.11  3.000
 EQD  CAV  CAT  CAR  119.31  3.000
 EQD  H14  CAV  CAW  119.76  3.000
 EQD  H14  CAV  CAT  119.80  3.000
 EQD  CAW  CAV  CAT  120.44  3.000
 EQD  OAX  CAW  CAV  122.67  3.000
 EQD  CAV  CAW  CAB  119.20  3.000
 EQD  OAX  CAW  CAB  118.13  3.000
 EQD  CAH  NAG  CAF  106.01  3.000
 EQD  CAK  NAJ  CAI  125.45  3.000
 EQD  CAI  NAJ  CAF  107.30  3.000
 EQD  CAK  NAJ  CAF  127.01  3.000
 EQD  H15  OAU  CAT  110.40  3.000
 EQD  H16  OAX  CAW  110.55  3.000
 EQD  H8   CAK  H7   106.44  3.000
 EQD  H8   CAK  NAJ  107.16  3.000
 EQD  H7   CAK  NAJ  109.43  3.000
 EQD  H8   CAK  CAL  110.43  3.000
 EQD  H7   CAK  CAL  110.51  3.000
 EQD  NAJ  CAK  CAL  112.64  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
 EQD  CONST_01  CAT  CAV  CAW  CAB    0.00   0.0  0
 EQD  CONST_02  CAT  CAR  CAC  CAB    0.00   0.0  0
 EQD  CONST_03  CAV  CAW  CAB  CAC    0.00   0.0  0
 EQD  CONST_04  CAV  CAT  CAR  CAC    0.00   0.0  0
 EQD  CONST_05  CAH  CAI  NAJ  CAF    0.00   0.0  0
 EQD  CONST_06  CAI  CAH  NAG  CAF    0.00   0.0  0
 EQD  CONST_07  NAJ  CAF  NAG  CAH    0.00   0.0  0
 EQD  CONST_08  NAG  CAF  NAJ  CAI    0.00   0.0  0
 EQD  CONST_09  CAO  CAP  CAQ  CAL    0.00   0.0  0
 EQD  CONST_10  CAO  CAN  CAM  CAL    0.00   0.0  0
 EQD  CONST_11  CAP  CAO  CAN  CAM    0.00   0.0  0
 EQD  CONST_12  CAP  CAQ  CAL  CAM    0.00   0.0  0
 EQD  CONST_13  CAQ  CAP  CAO  CAN    0.00   0.0  0
 EQD  CONST_14  CAQ  CAL  CAM  CAN    0.00   0.0  0
 EQD  CONST_15  CAW  CAV  CAT  CAR    0.00   0.0  0
 EQD  CONST_16  CAW  CAB  CAC  CAR    0.00   0.0  0
 EQD  CONST_17  NAJ  CAI  CAH  NAG    0.00   0.0  0
 EQD  CONST_18  CLR  CAR  CAC  CAB  180.00   0.0  0
 EQD  CONST_19  OAX  CAW  CAB  CAC  180.00   0.0  0
 EQD  CONST_20  OAU  CAT  CAR  CAC  180.00   0.0  0
 EQD  CONST_21  CAW  CAB  CAC  CAD  180.00   0.0  0
 EQD  CONST_22  CAT  CAR  CAC  CAD  180.00   0.0  0
 EQD  CONST_23  CAI  NAJ  CAF  CAE  180.00   0.0  0
 EQD  CONST_24  CAH  NAG  CAF  CAE  180.00   0.0  0
 EQD  CONST_25  CAK  NAJ  CAI  CAH  180.00   0.0  0
 EQD  CONST_26  CAP  CAQ  CAL  CAK  180.00   0.0  0
 EQD  CONST_27  CAN  CAM  CAL  CAK  180.00   0.0  0
 EQD  CONST_28  NAG  CAF  NAJ  CAK  180.00   0.0  0
 EQD  CONST_29  CLB  CAB  CAC  CAR  180.00   0.0  0
 EQD  CONST_30  OAX  CAW  CAV  CAT  180.00   0.0  0
 EQD  CONST_31  CLB  CAB  CAW  CAV  180.00   0.0  0
 EQD  CONST_32  CLR  CAR  CAT  CAV  180.00   0.0  0
 EQD  CONST_33  OAU  CAT  CAV  CAW  180.00   0.0  0
 EQD  CONST_34  H14  CAV  CAW  CAB  180.00   0.0  0
 EQD  CONST_35  H6   CAI  NAJ  CAF  180.00   0.0  0
 EQD  CONST_36  H5   CAH  NAG  CAF  180.00   0.0  0
 EQD  CONST_37  H12  CAP  CAQ  CAL  180.00   0.0  0
 EQD  CONST_38  H10  CAN  CAM  CAL  180.00   0.0  0
 EQD  CONST_39  H11  CAO  CAN  CAM  180.00   0.0  0
 EQD  CONST_40  H13  CAQ  CAL  CAM  180.00   0.0  0
 EQD  CONST_41  H9   CAM  CAN  CAO  180.00   0.0  0
 EQD  Var_01    CAL  CAK  NAJ  CAF   75.71  30.0  2
 EQD  Var_02    NAJ  CAK  CAL  CAM   57.16  30.0  2
 EQD  Var_03    CAE  CAD  CAC  CAB   89.44  30.0  2
 EQD  Var_04    CAF  CAE  CAD  CAC  179.60  30.0  3
 EQD  Var_05    NAJ  CAF  CAE  CAD   89.48  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
 EQD  plan-1  CAE  0.020
 EQD  plan-1  CAF  0.020
 EQD  plan-1  CAH  0.020
 EQD  plan-1  CAI  0.020
 EQD  plan-1  NAG  0.020
 EQD  plan-1  NAJ  0.020
 EQD  plan-1  H5   0.020
 EQD  plan-1  H6   0.020
 EQD  plan-1  CAK  0.020
 EQD  plan-2  CAL  0.020
 EQD  plan-2  CAM  0.020
 EQD  plan-2  CAN  0.020
 EQD  plan-2  CAO  0.020
 EQD  plan-2  CAP  0.020
 EQD  plan-2  CAQ  0.020
 EQD  plan-2  H9   0.020
 EQD  plan-2  H10  0.020
 EQD  plan-2  H11  0.020
 EQD  plan-2  H12  0.020
 EQD  plan-2  H13  0.020
 EQD  plan-2  CAK  0.020
 EQD  plan-3  CAB  0.020
 EQD  plan-3  CAC  0.020
 EQD  plan-3  CAD  0.020
 EQD  plan-3  CAR  0.020
 EQD  plan-3  CAT  0.020
 EQD  plan-3  CAV  0.020
 EQD  plan-3  CAW  0.020
 EQD  plan-3  OAU  0.020
 EQD  plan-3  OAX  0.020
 EQD  plan-3  CLB  0.020
 EQD  plan-3  CLR  0.020
 EQD  plan-3  H14  0.020

