# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:01:37 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1
#
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
 EZE  EZE  4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-1,3-diol  ligand  30  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EZE
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
 EZE  C4   C  CR16  0  -0.306  -2.3858   1.3059  -0.4063
 EZE  C5   C  CR6   0   0.011  -1.9424   0.0309  -0.0336
 EZE  C6   C  C1    0  -0.317  -0.5225  -0.3117  -0.0062
 EZE  C7   C  C1    0  -0.303   0.4774   0.5623   0.1742
 EZE  C8   C  CR6   0   0.201   1.9091   0.2638   0.1456
 EZE  C10  C  CR6   0   0.393   4.1697   1.0925   0.3604
 EZE  C13  C  CR6   0   0.413   3.7859  -1.2294  -0.0982
 EZE  C15  C  CR16  0  -0.517   2.4130  -1.0172  -0.0928
 EZE  O1   O  OH1   0  -0.628  -5.9746   1.0303  -0.2384
 EZE  C2   C  CR6   0   0.367  -4.6802   0.6762  -0.1594
 EZE  C3   C  CR16  0  -0.346  -3.7210   1.6427  -0.4693
 EZE  C9   C  CR16  0  -0.492   2.7953   1.3171   0.3715
 EZE  O11  O  OH1   0  -0.632   5.0587   2.0818   0.5735
 EZE  C12  C  CR16  0  -0.445   4.6736  -0.1798   0.1263
 EZE  O14  O  OH1   0  -0.634   4.3234  -2.4446  -0.3197
 EZE  C16  C  CR6   0   0.321  -2.9277  -0.9197   0.2808
 EZE  O17  O  OH1   0  -0.619  -2.6405  -2.1777   0.6668
 EZE  C18  C  CR16  0  -0.468  -4.2803  -0.5991   0.2140
 EZE  H21  H  HCR6  0   0.259  -1.6520   2.0535  -0.6805
 EZE  H22  H  H     0   0.251  -0.2654  -1.3538  -0.1769
 EZE  H23  H  H     0   0.248   0.2346   1.6023   0.3695
 EZE  H28  H  HCR6  0   0.264   1.7453  -1.8518  -0.2722
 EZE  H19  H  HOH1  0   0.477  -6.5445   0.2889  -0.0046
 EZE  H20  H  HCR6  0   0.264  -4.0270   2.6342  -0.7757
 EZE  H24  H  HCR6  0   0.266   2.4093   2.3132   0.5596
 EZE  H25  H  HOH1  0   0.475   4.6014   2.9192   0.7081
 EZE  H26  H  HCR6  0   0.270   5.7426  -0.3542   0.1167
 EZE  H27  H  HOH1  0   0.475   3.6296  -3.0978  -0.4633
 EZE  H29  H  HOH1  0   0.478  -1.7007  -2.2924   0.8409
 EZE  H30  H  HCR6  0   0.277  -5.0134  -1.3577   0.4663

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
 EZE  O14  C13  single    1.347  0.020  1.347
 EZE  C13  C12  aromatic  1.393  0.020  1.393
 EZE  C13  C15  aromatic  1.389  0.020  1.389
 EZE  C12  C10  aromatic  1.388  0.020  1.388
 EZE  C15  C8   aromatic  1.397  0.020  1.397
 EZE  C10  O11  single    1.347  0.020  1.347
 EZE  C10  C9   aromatic  1.393  0.020  1.393
 EZE  C8   C9   aromatic  1.395  0.020  1.395
 EZE  C8   C7   single    1.463  0.020  1.463
 EZE  O17  C16  single    1.347  0.020  1.347
 EZE  C6   C7   double    1.340  0.020  1.340
 EZE  C6   C5   single    1.461  0.020  1.461
 EZE  C16  C5   aromatic  1.405  0.020  1.405
 EZE  C16  C18  aromatic  1.392  0.020  1.392
 EZE  C5   C4   aromatic  1.400  0.020  1.400
 EZE  C18  C2   aromatic  1.388  0.020  1.388
 EZE  C4   C3   aromatic  1.379  0.020  1.379
 EZE  C2   C3   aromatic  1.396  0.020  1.396
 EZE  C2   O1   single    1.344  0.020  1.344
 EZE  C4   H21  single    0.930  0.020  1.080
 EZE  C6   H22  single    0.930  0.020  1.080
 EZE  C7   H23  single    0.930  0.020  1.080
 EZE  C15  H28  single    0.930  0.020  1.080
 EZE  O1   H19  single    0.850  0.020  0.980
 EZE  C3   H20  single    0.930  0.020  1.080
 EZE  C9   H24  single    0.930  0.020  1.080
 EZE  O11  H25  single    0.850  0.020  0.980
 EZE  C12  H26  single    0.930  0.020  1.080
 EZE  O14  H27  single    0.850  0.020  0.980
 EZE  O17  H29  single    0.850  0.020  0.980
 EZE  C18  H30  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
 EZE  H21  C4   C3   118.44  3.000
 EZE  H21  C4   C5   118.78  3.000
 EZE  C3   C4   C5   122.77  3.000
 EZE  C16  C5   C6   121.25  3.000
 EZE  C16  C5   C4   116.98  3.000
 EZE  C6   C5   C4   121.75  3.000
 EZE  H22  C6   C7   118.02  3.000
 EZE  H22  C6   C5   116.87  3.000
 EZE  C7   C6   C5   125.08  3.000
 EZE  H23  C7   C8   114.70  3.000
 EZE  H23  C7   C6   118.82  3.000
 EZE  C8   C7   C6   126.48  3.000
 EZE  C9   C8   C15  119.40  3.000
 EZE  C9   C8   C7   117.68  3.000
 EZE  C15  C8   C7   122.92  3.000
 EZE  C12  C10  O11  117.39  3.000
 EZE  O11  C10  C9   122.12  3.000
 EZE  C12  C10  C9   120.49  3.000
 EZE  O14  C13  C12  116.87  3.000
 EZE  C12  C13  C15  120.93  3.000
 EZE  O14  C13  C15  122.20  3.000
 EZE  H28  C15  C13  119.37  3.000
 EZE  H28  C15  C8   120.81  3.000
 EZE  C13  C15  C8   119.82  3.000
 EZE  H19  O1   C2   110.64  3.000
 EZE  C18  C2   C3   119.85  3.000
 EZE  C3   C2   O1   117.78  3.000
 EZE  C18  C2   O1   122.37  3.000
 EZE  H20  C3   C2   120.19  3.000
 EZE  H20  C3   C4   120.71  3.000
 EZE  C2   C3   C4   119.08  3.000
 EZE  H24  C9   C10  120.05  3.000
 EZE  H24  C9   C8   119.70  3.000
 EZE  C10  C9   C8   120.26  3.000
 EZE  H25  O11  C10  110.31  3.000
 EZE  H26  C12  C13  120.41  3.000
 EZE  H26  C12  C10  120.49  3.000
 EZE  C13  C12  C10  119.11  3.000
 EZE  H27  O14  C13  110.40  3.000
 EZE  C18  C16  O17  115.86  3.000
 EZE  C18  C16  C5   121.00  3.000
 EZE  O17  C16  C5   123.14  3.000
 EZE  H29  O17  C16  111.79  3.000
 EZE  H30  C18  C16  118.99  3.000
 EZE  H30  C18  C2   120.70  3.000
 EZE  C16  C18  C2   120.31  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
 EZE  CONST_01  C18  C16  C5   C4      0.00   0.0  0
 EZE  CONST_02  C18  C2   C3   C4      0.00   0.0  0
 EZE  CONST_03  C2   C18  C16  C5      0.00   0.0  0
 EZE  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 EZE  CONST_05  C12  C13  C15  C8      0.00   0.0  0
 EZE  CONST_06  C12  C10  C9   C8      0.00   0.0  0
 EZE  CONST_07  C15  C13  C12  C10     0.00   0.0  0
 EZE  CONST_08  C15  C8   C9   C10     0.00   0.0  0
 EZE  CONST_09  C9   C10  C12  C13     0.00   0.0  0
 EZE  CONST_10  C9   C8   C15  C13     0.00   0.0  0
 EZE  CONST_11  C16  C5   C4   C3      0.00   0.0  0
 EZE  CONST_12  C16  C18  C2   C3      0.00   0.0  0
 EZE  CONST_13  O17  C16  C5   C4    180.00   0.0  0
 EZE  CONST_14  O1   C2   C3   C4    180.00   0.0  0
 EZE  CONST_15  C18  C16  C5   C6    180.00   0.0  0
 EZE  CONST_16  C3   C4   C5   C6    180.00   0.0  0
 EZE  CONST_17  C13  C15  C8   C7    180.00   0.0  0
 EZE  CONST_18  C10  C9   C8   C7    180.00   0.0  0
 EZE  CONST_19  O14  C13  C15  C8    180.00   0.0  0
 EZE  CONST_20  O11  C10  C9   C8    180.00   0.0  0
 EZE  CONST_21  O14  C13  C12  C10   180.00   0.0  0
 EZE  CONST_22  O11  C10  C12  C13   180.00   0.0  0
 EZE  CONST_23  C16  C18  C2   O1    180.00   0.0  0
 EZE  CONST_24  O17  C16  C18  C2    180.00   0.0  0
 EZE  CONST_25  H30  C18  C16  C5    180.00   0.0  0
 EZE  CONST_26  H20  C3   C4   C5    180.00   0.0  0
 EZE  CONST_27  H26  C12  C13  C15   180.00   0.0  0
 EZE  CONST_28  H24  C9   C8   C15   180.00   0.0  0
 EZE  CONST_29  H21  C4   C3   C2    180.00   0.0  0
 EZE  CONST_30  H28  C15  C8   C9    180.00   0.0  0
 EZE  Var_01    C8   C7   C6   C5   -176.96   0.0  2
 EZE  Var_02    C7   C6   C5   C4     26.24  30.0  3
 EZE  Var_03    C15  C8   C7   C6      0.52  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
 EZE  plan-1  C7   0.020
 EZE  plan-1  C8   0.020
 EZE  plan-1  C10  0.020
 EZE  plan-1  C13  0.020
 EZE  plan-1  C15  0.020
 EZE  plan-1  C9   0.020
 EZE  plan-1  O11  0.020
 EZE  plan-1  C12  0.020
 EZE  plan-1  O14  0.020
 EZE  plan-1  H28  0.020
 EZE  plan-1  H24  0.020
 EZE  plan-1  H26  0.020
 EZE  plan-2  C4   0.020
 EZE  plan-2  C5   0.020
 EZE  plan-2  C6   0.020
 EZE  plan-2  O1   0.020
 EZE  plan-2  C2   0.020
 EZE  plan-2  C3   0.020
 EZE  plan-2  C16  0.020
 EZE  plan-2  O17  0.020
 EZE  plan-2  C18  0.020
 EZE  plan-2  H21  0.020
 EZE  plan-2  H20  0.020
 EZE  plan-2  H30  0.020
 EZE  plan-3  C5   0.020
 EZE  plan-3  C6   0.020
 EZE  plan-3  C7   0.020
 EZE  plan-3  C8   0.020
 EZE  plan-3  H22  0.020
 EZE  plan-3  H23  0.020

