# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 23:55:01 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: N-{3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3
#
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
 EEA  EEA  N-{3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine  ligand  70  41  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EEA
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
 EEA  C1   C   CH2   0  -0.580   9.1425  25.3102   3.9447
 EEA  CL1  CL  CL    0  -0.120  -0.8965  26.5528  11.8245
 EEA  C2   C   CH2   0  -0.518   9.1550  24.0292   4.7680
 EEA  O2   O   O     0  -0.475   9.5488  26.6171   5.9109
 EEA  C3   C   CR5   0   0.463   7.9130  23.8647   5.5678
 EEA  C4   C   CR15  0  -0.517   6.6718  24.4017   5.4824
 EEA  C5   C   CR5   0   0.264   5.9776  23.8310   6.5826
 EEA  C6   C   CR6   0   0.034   4.6122  24.1124   7.0320
 EEA  C7   C   CR16  0  -0.253   4.2009  23.7774   8.3222
 EEA  C8   C   CR16  0  -0.258   2.9377  24.1190   8.7685
 EEA  C9   C   CR6   0   0.047   2.0424  24.8013   7.9411
 EEA  C10  C   CR16  0  -0.276   2.4511  25.1175   6.6445
 EEA  C11  C   CR16  0  -0.266   3.7172  24.7782   6.1967
 EEA  C12  C   C     0   0.578   8.9986  26.5359   4.8216
 EEA  N12  N   N     0  -0.173   6.7520  23.0158   7.2455
 EEA  O12  O   O     0  -0.332   7.9547  23.0357   6.6142
 EEA  C18  C   CR6   0   0.091   0.7064  25.1948   8.4289
 EEA  C19  C   CR16  0  -0.262   0.5425  25.6334   9.7429
 EEA  C20  C   CR6   0  -0.015  -0.7146  26.0019  10.1911
 EEA  C21  C   CR16  0  -0.200  -1.8255  25.9480   9.3641
 EEA  C22  C   CR16  0  -0.213  -1.6575  25.5126   8.0573
 EEA  C23  C   CR16  0  -0.277  -0.4069  25.1408   7.5902
 EEA  N2   N   NH1   0  -0.627   8.2345  27.5203   4.3132
 EEA  C13  C   CH1   0  -0.240   7.9317  28.7463   5.0284
 EEA  C14  C   C     0   0.598   6.6892  28.4841   5.8824
 EEA  O1   O   O     0  -0.436   5.5565  28.7078   5.4892
 EEA  C15  C   CH2   0  -0.440   7.7309  29.9064   4.0673
 EEA  C16  C   CH2   0  -0.549   9.0277  30.2453   3.3360
 EEA  C17  C   C     0   0.526   8.8926  31.3040   2.2756
 EEA  O4   O   O     0  -0.400   9.4556  31.2764   1.2089
 EEA  O4E  O   OH1   0  -0.576   8.0997  32.3022   2.6479
 EEA  N1   N   NH1   0  -0.636   6.9454  27.9219   7.0748
 EEA  C24  C   CH1   0  -0.189   5.8895  27.3548   7.8710
 EEA  C28  C   C     0   0.547   4.9364  28.4378   8.3747
 EEA  O9   O   O     0  -0.424   5.3179  29.5626   8.6461
 EEA  C25  C   CH2   0  -0.485   6.4752  26.5539   9.0364
 EEA  C26  C   CH2   0  -0.546   7.2414  27.4007  10.0550
 EEA  C27  C   C     0   0.526   8.0144  26.5832  11.0540
 EEA  O8   O   O     0  -0.401   9.1491  26.8123  11.3924
 EEA  O8E  O   OH1   0  -0.581   7.2985  25.5816  11.5514
 EEA  N9   N   NH2   0  -0.809   3.6775  28.0108   8.5565
 EEA  H1   H   HCH2  0   0.240   8.3621  25.2719   3.1825
 EEA  H2   H   HCH2  0   0.301  10.0896  25.3890   3.4049
 EEA  H4   H   HCH2  0   0.282   9.2708  23.1746   4.0963
 EEA  H5   H   HCH2  0   0.275  10.0185  24.0175   5.4347
 EEA  H7   H   HCR5  0   0.241   6.3024  25.1104   4.7605
 EEA  H8   H   HCR6  0   0.256   4.8769  23.2593   8.9894
 EEA  H9   H   HCR6  0   0.245   2.6447  23.8422   9.7730
 EEA  H12  H   HCR6  0   0.250   1.7879  25.6609   5.9837
 EEA  H13  H   HCR6  0   0.240   4.0058  25.0521   5.1902
 EEA  H19  H   HCR6  0   0.254   1.3933  25.7048  10.4077
 EEA  H20  H   HCR6  0   0.259  -2.8012  26.2370   9.7293
 EEA  H21  H   HCR6  0   0.252  -2.5156  25.4565   7.4012
 EEA  H22  H   HCR6  0   0.238  -0.3015  24.7863   6.5731
 EEA  H6   H   HNH1  0   0.374   7.7518  27.3602   3.4417
 EEA  H14  H   HCH1  0   0.263   8.7779  28.9649   5.6842
 EEA  H15  H   HCH2  0   0.276   7.3865  30.7678   4.6400
 EEA  H16  H   HCH2  0   0.241   6.9388  29.6658   3.3541
 EEA  H17  H   HCH2  0   0.263   9.4567  29.3620   2.8636
 EEA  H18  H   HCH2  0   0.261   9.7694  30.6024   4.0591
 EEA  H28  H   HOH1  0   0.452   8.0493  32.9666   1.9441
 EEA  H3   H   HNH1  0   0.387   7.8997  27.6741   7.2892
 EEA  H23  H   HCH1  0   0.270   5.3203  26.6542   7.2519
 EEA  H24  H   HCH2  0   0.264   5.6619  26.0172   9.5253
 EEA  H25  H   HCH2  0   0.252   7.1310  25.7914   8.6071
 EEA  H26  H   HCH2  0   0.263   7.9463  28.0764   9.5708
 EEA  H27  H   HCH2  0   0.281   6.5469  28.0295  10.6196
 EEA  H29  H   HOH1  0   0.451   7.8265  25.0844  12.1944
 EEA  H10  H   HNH2  0   0.377   2.9688  28.6467   8.8862
 EEA  H11  H   HNH2  0   0.395   3.3653  27.1199   8.2078

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
 EEA  O4   C17  double    1.206  0.020  1.206
 EEA  C17  C16  single    1.505  0.020  1.505
 EEA  C17  O4E  single    1.328  0.020  1.328
 EEA  C1   C12  single    1.514  0.020  1.514
 EEA  C1   C2   single    1.523  0.020  1.523
 EEA  C16  C15  single    1.527  0.020  1.527
 EEA  C12  O2   double    1.223  0.020  1.223
 EEA  C12  N2   single    1.346  0.020  1.346
 EEA  C2   C3   single    1.486  0.020  1.486
 EEA  N2   C13  single    1.451  0.020  1.451
 EEA  C15  C13  single    1.520  0.020  1.520
 EEA  C4   C3   aromatic  1.355  0.020  1.355
 EEA  C4   C5   aromatic  1.421  0.020  1.421
 EEA  C3   O12  aromatic  1.336  0.020  1.336
 EEA  C11  C10  aromatic  1.385  0.020  1.385
 EEA  C11  C6   aromatic  1.394  0.020  1.394
 EEA  C13  C14  single    1.530  0.020  1.530
 EEA  C10  C9   aromatic  1.396  0.020  1.396
 EEA  C5   C6   single    1.465  0.020  1.465
 EEA  C5   N12  aromatic  1.305  0.020  1.305
 EEA  O12  N12  aromatic  1.358  0.020  1.358
 EEA  C6   C7   aromatic  1.395  0.020  1.395
 EEA  C23  C22  aromatic  1.386  0.020  1.386
 EEA  C23  C18  aromatic  1.395  0.020  1.395
 EEA  C14  O1   double    1.220  0.020  1.220
 EEA  C14  N1   single    1.343  0.020  1.343
 EEA  C9   C18  single    1.476  0.020  1.476
 EEA  C9   C8   aromatic  1.397  0.020  1.397
 EEA  C22  C21  aromatic  1.388  0.020  1.388
 EEA  C18  C19  aromatic  1.395  0.020  1.395
 EEA  C7   C8   aromatic  1.383  0.020  1.383
 EEA  O9   C28  double    1.218  0.020  1.218
 EEA  N1   C24  single    1.439  0.020  1.439
 EEA  C21  C20  aromatic  1.386  0.020  1.386
 EEA  C28  C24  single    1.528  0.020  1.528
 EEA  C28  N9   single    1.342  0.020  1.342
 EEA  C19  C20  aromatic  1.385  0.020  1.385
 EEA  C24  C25  single    1.531  0.020  1.531
 EEA  C20  CL1  single    1.733  0.020  1.733
 EEA  C25  C26  single    1.530  0.020  1.530
 EEA  C26  C27  single    1.505  0.020  1.505
 EEA  O8   C27  double    1.206  0.020  1.206
 EEA  C27  O8E  single    1.328  0.020  1.328
 EEA  C1   H1   single    0.970  0.020  1.090
 EEA  C1   H2   single    0.970  0.020  1.090
 EEA  N1   H3   single    0.860  0.020  1.020
 EEA  C2   H4   single    0.970  0.020  1.090
 EEA  C2   H5   single    0.970  0.020  1.090
 EEA  N2   H6   single    0.860  0.020  1.020
 EEA  C4   H7   single    0.930  0.020  1.080
 EEA  C7   H8   single    0.930  0.020  1.080
 EEA  C8   H9   single    0.930  0.020  1.080
 EEA  N9   H10  single    0.860  0.020  1.020
 EEA  N9   H11  single    0.860  0.020  1.020
 EEA  C10  H12  single    0.930  0.020  1.080
 EEA  C11  H13  single    0.930  0.020  1.080
 EEA  C13  H14  single    0.970  0.020  1.090
 EEA  C15  H15  single    0.970  0.020  1.090
 EEA  C15  H16  single    0.970  0.020  1.090
 EEA  C16  H17  single    0.970  0.020  1.090
 EEA  C16  H18  single    0.970  0.020  1.090
 EEA  C19  H19  single    0.930  0.020  1.080
 EEA  C21  H20  single    0.930  0.020  1.080
 EEA  C22  H21  single    0.930  0.020  1.080
 EEA  C23  H22  single    0.930  0.020  1.080
 EEA  C24  H23  single    0.970  0.020  1.090
 EEA  C25  H24  single    0.970  0.020  1.090
 EEA  C25  H25  single    0.970  0.020  1.090
 EEA  C26  H26  single    0.970  0.020  1.090
 EEA  C26  H27  single    0.970  0.020  1.090
 EEA  O4E  H28  single    0.850  0.020  0.980
 EEA  O8E  H29  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
 EEA  H2   C1   H1   106.09  3.000
 EEA  H2   C1   C12  108.06  3.000
 EEA  H1   C1   C12  111.40  3.000
 EEA  H2   C1   C2   108.70  3.000
 EEA  H1   C1   C2   110.72  3.000
 EEA  C12  C1   C2   111.64  3.000
 EEA  H5   C2   H4   106.46  3.000
 EEA  H5   C2   C3   109.35  3.000
 EEA  H4   C2   C3   109.43  3.000
 EEA  H5   C2   C1   110.24  3.000
 EEA  H4   C2   C1   109.05  3.000
 EEA  C3   C2   C1   112.16  3.000
 EEA  O12  C3   C4   108.90  3.000
 EEA  O12  C3   C2   117.66  3.000
 EEA  C4   C3   C2   133.44  3.000
 EEA  H7   C4   C5   128.02  3.000
 EEA  H7   C4   C3   128.11  3.000
 EEA  C5   C4   C3   103.86  3.000
 EEA  N12  C5   C6   121.15  3.000
 EEA  N12  C5   C4   110.75  3.000
 EEA  C6   C5   C4   128.02  3.000
 EEA  C11  C6   C7   118.67  3.000
 EEA  C7   C6   C5   120.83  3.000
 EEA  C11  C6   C5   120.44  3.000
 EEA  H8   C7   C8   119.35  3.000
 EEA  H8   C7   C6   120.07  3.000
 EEA  C8   C7   C6   120.57  3.000
 EEA  H9   C8   C9   120.07  3.000
 EEA  H9   C8   C7   118.92  3.000
 EEA  C9   C8   C7   121.00  3.000
 EEA  C18  C9   C10  120.78  3.000
 EEA  C18  C9   C8   120.98  3.000
 EEA  C10  C9   C8   118.23  3.000
 EEA  H12  C10  C11  119.05  3.000
 EEA  H12  C10  C9   120.09  3.000
 EEA  C11  C10  C9   120.83  3.000
 EEA  H13  C11  C10  118.84  3.000
 EEA  H13  C11  C6   120.47  3.000
 EEA  C10  C11  C6   120.68  3.000
 EEA  N2   C12  O2   122.90  3.000
 EEA  N2   C12  C1   115.30  3.000
 EEA  O2   C12  C1   121.80  3.000
 EEA  O12  N12  C5   106.27  3.000
 EEA  N12  O12  C3   110.21  3.000
 EEA  C23  C18  C19  118.99  3.000
 EEA  C19  C18  C9   120.11  3.000
 EEA  C23  C18  C9   120.90  3.000
 EEA  H19  C19  C20  119.83  3.000
 EEA  H19  C19  C18  120.47  3.000
 EEA  C20  C19  C18  119.69  3.000
 EEA  C21  C20  C19  121.61  3.000
 EEA  C19  C20  CL1  119.01  3.000
 EEA  C21  C20  CL1  119.38  3.000
 EEA  H20  C21  C22  120.75  3.000
 EEA  H20  C21  C20  120.75  3.000
 EEA  C22  C21  C20  118.50  3.000
 EEA  H21  C22  C23  119.84  3.000
 EEA  H21  C22  C21  119.44  3.000
 EEA  C23  C22  C21  120.72  3.000
 EEA  H22  C23  C22  119.50  3.000
 EEA  H22  C23  C18  120.00  3.000
 EEA  C22  C23  C18  120.48  3.000
 EEA  H6   N2   C13  117.38  3.000
 EEA  H6   N2   C12  118.80  3.000
 EEA  C13  N2   C12  123.38  3.000
 EEA  H14  C13  C15  109.22  3.000
 EEA  H14  C13  C14  109.16  3.000
 EEA  C15  C13  C14  112.11  3.000
 EEA  H14  C13  N2   107.65  3.000
 EEA  C14  C13  N2   107.43  3.000
 EEA  C15  C13  N2   111.14  3.000
 EEA  N1   C14  O1   122.70  3.000
 EEA  N1   C14  C13  114.35  3.000
 EEA  O1   C14  C13  122.87  3.000
 EEA  H16  C15  H15  106.73  3.000
 EEA  H16  C15  C16  110.61  3.000
 EEA  H15  C15  C16  110.15  3.000
 EEA  H16  C15  C13  109.90  3.000
 EEA  H15  C15  C13  108.22  3.000
 EEA  C16  C15  C13  111.11  3.000
 EEA  H18  C16  H17  106.48  3.000
 EEA  H18  C16  C17  107.25  3.000
 EEA  H17  C16  C17  107.47  3.000
 EEA  H18  C16  C15  109.35  3.000
 EEA  H17  C16  C15  111.23  3.000
 EEA  C17  C16  C15  114.68  3.000
 EEA  O4E  C17  O4   122.94  3.000
 EEA  O4E  C17  C16  112.64  3.000
 EEA  O4   C17  C16  124.41  3.000
 EEA  H28  O4E  C17  110.04  3.000
 EEA  H3   N1   C24  118.67  3.000
 EEA  H3   N1   C14  118.16  3.000
 EEA  C24  N1   C14  121.08  3.000
 EEA  H23  C24  C25  107.14  3.000
 EEA  H23  C24  C28  108.41  3.000
 EEA  C25  C24  C28  111.01  3.000
 EEA  H23  C24  N1   108.72  3.000
 EEA  C25  C24  N1   110.29  3.000
 EEA  C28  C24  N1   111.15  3.000
 EEA  N9   C28  O9   123.88  3.000
 EEA  N9   C28  C24  113.85  3.000
 EEA  O9   C28  C24  122.17  3.000
 EEA  H25  C25  H24  106.27  3.000
 EEA  H25  C25  C26  110.30  3.000
 EEA  H24  C25  C26  110.34  3.000
 EEA  H25  C25  C24  107.18  3.000
 EEA  H24  C25  C24  108.27  3.000
 EEA  C26  C25  C24  114.13  3.000
 EEA  H27  C26  H26  106.47  3.000
 EEA  H27  C26  C27  107.20  3.000
 EEA  H26  C26  C27  107.43  3.000
 EEA  H27  C26  C25  110.11  3.000
 EEA  H26  C26  C25  111.79  3.000
 EEA  C27  C26  C25  113.49  3.000
 EEA  O8E  C27  O8   123.05  3.000
 EEA  O8E  C27  C26  112.43  3.000
 EEA  O8   C27  C26  124.51  3.000
 EEA  H29  O8E  C27  109.99  3.000
 EEA  H11  N9   H10  117.00  3.000
 EEA  H11  N9   C28  121.72  3.000
 EEA  H10  N9   C28  120.22  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
 EEA  CONST_01  C6   C5   C4   C3    180.00   0.0  0
 EEA  CONST_02  N12  C5   C4   C3      0.00   0.0  0
 EEA  CONST_03  C5   N12  O12  C3      0.00   0.0  0
 EEA  CONST_04  N12  O12  C3   C4      0.00   0.0  0
 EEA  CONST_07  O12  N12  C5   C4      0.00   0.0  0
 EEA  CONST_08  O12  C3   C4   C5      0.00   0.0  0
 EEA  CONST_09  C10  C11  C6   C5    180.00   0.0  0
 EEA  CONST_10  C8   C7   C6   C5    180.00   0.0  0
 EEA  CONST_11  C9   C10  C11  C6      0.00   0.0  0
 EEA  CONST_12  O12  N12  C5   C6    180.00   0.0  0
 EEA  CONST_13  C9   C8   C7   C6      0.00   0.0  0
 EEA  CONST_14  C10  C11  C6   C7      0.00   0.0  0
 EEA  CONST_16  C10  C9   C8   C7      0.00   0.0  0
 EEA  CONST_17  C18  C9   C8   C7    180.00   0.0  0
 EEA  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 EEA  CONST_21  C11  C6   C7   C8      0.00   0.0  0
 EEA  CONST_22  C22  C23  C18  C9    180.00   0.0  0
 EEA  CONST_23  C20  C19  C18  C9    180.00   0.0  0
 EEA  CONST_26  C18  C9   C10  C11   180.00   0.0  0
 EEA  CONST_27  N12  C5   C6   C11   180.00   0.0  0
 EEA  CONST_28  C21  C22  C23  C18     0.00   0.0  0
 EEA  CONST_29  C21  C20  C19  C18     0.00   0.0  0
 EEA  CONST_30  C22  C23  C18  C19     0.00   0.0  0
 EEA  CONST_31  C22  C21  C20  C19     0.00   0.0  0
 EEA  CONST_32  C23  C22  C21  C20     0.00   0.0  0
 EEA  CONST_33  C23  C18  C19  C20     0.00   0.0  0
 EEA  CONST_34  C22  C21  C20  CL1   180.00   0.0  0
 EEA  CONST_35  C18  C19  C20  CL1   180.00   0.0  0
 EEA  CONST_36  C5   C4   C3   C2    180.00   0.0  0
 EEA  CONST_37  N12  O12  C3   C2    180.00   0.0  0
 EEA  CONST_38  H13  C11  C6   C5      0.00   0.0  0
 EEA  CONST_39  H8   C7   C6   C5      0.00   0.0  0
 EEA  CONST_40  H12  C10  C11  C6    180.00   0.0  0
 EEA  CONST_41  H7   C4   C5   C6      0.00   0.0  0
 EEA  CONST_42  H9   C8   C7   C6    180.00   0.0  0
 EEA  CONST_43  H22  C23  C18  C9      0.00   0.0  0
 EEA  CONST_44  H19  C19  C18  C9      0.00   0.0  0
 EEA  CONST_45  H21  C22  C23  C18   180.00   0.0  0
 EEA  CONST_46  H20  C21  C20  C19   180.00   0.0  0
 EEA  CONST_47  C13  N2   C12  C1    180.00   0.0  0
 EEA  CONST_48  C13  N2   C12  O2      0.00   0.0  0
 EEA  CONST_49  C24  N1   C14  C13   180.00   0.0  0
 EEA  CONST_50  C24  N1   C14  O1      0.00   0.0  0
 EEA  CONST_51  H6   N2   C12  C1      0.00   0.0  0
 EEA  CONST_52  H3   N1   C14  C13     0.00   0.0  0
 EEA  CONST_53  H10  N9   C28  C24   180.00   0.0  0
 EEA  CONST_54  H11  N9   C28  C24     0.00   0.0  0
 EEA  CONST_55  H28  O4E  C17  C16   180.00   0.0  0
 EEA  CONST_56  H29  O8E  C27  C26   180.00   0.0  0
 EEA  Var_01    C4   C3   C2   C1     19.40  30.0  2
 EEA  Var_02    C12  C1   C2   C3     59.22  30.0  1
 EEA  Var_03    O2   C12  C1   C2     37.88  30.0  3
 EEA  Var_04    C17  C16  C15  C13   174.90  30.0  1
 EEA  Var_05    O4   C17  C16  C15  -140.54  30.0  2
 EEA  Var_06    C27  C26  C25  C24  -169.70  30.0  3
 EEA  Var_07    O8   C27  C26  C25   135.29  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 EEA  chir_01  C13  N2  C15  C14  negativ
 EEA  chir_02  C24  N1  C28  C25  positiv

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
 EEA  plan-1  C2   0.020
 EEA  plan-1  C3   0.020
 EEA  plan-1  C4   0.020
 EEA  plan-1  C5   0.020
 EEA  plan-1  C6   0.020
 EEA  plan-1  N12  0.020
 EEA  plan-1  O12  0.020
 EEA  plan-1  H7   0.020
 EEA  plan-2  C16  0.020
 EEA  plan-2  C17  0.020
 EEA  plan-2  O4   0.020
 EEA  plan-2  O4E  0.020
 EEA  plan-2  H28  0.020
 EEA  plan-3  C26  0.020
 EEA  plan-3  C27  0.020
 EEA  plan-3  O8   0.020
 EEA  plan-3  O8E  0.020
 EEA  plan-3  H29  0.020
 EEA  plan-4  C5   0.020
 EEA  plan-4  C6   0.020
 EEA  plan-4  C7   0.020
 EEA  plan-4  C8   0.020
 EEA  plan-4  C9   0.020
 EEA  plan-4  C10  0.020
 EEA  plan-4  C11  0.020
 EEA  plan-4  C18  0.020
 EEA  plan-4  H8   0.020
 EEA  plan-4  H9   0.020
 EEA  plan-4  H12  0.020
 EEA  plan-4  H13  0.020
 EEA  plan-5  CL1  0.020
 EEA  plan-5  C9   0.020
 EEA  plan-5  C18  0.020
 EEA  plan-5  C19  0.020
 EEA  plan-5  C20  0.020
 EEA  plan-5  C21  0.020
 EEA  plan-5  C22  0.020
 EEA  plan-5  C23  0.020
 EEA  plan-5  H19  0.020
 EEA  plan-5  H20  0.020
 EEA  plan-5  H21  0.020
 EEA  plan-5  H22  0.020
 EEA  plan-6  C1   0.020
 EEA  plan-6  O2   0.020
 EEA  plan-6  C12  0.020
 EEA  plan-6  N2   0.020
 EEA  plan-6  C13  0.020
 EEA  plan-6  H6   0.020
 EEA  plan-7  C13  0.020
 EEA  plan-7  C14  0.020
 EEA  plan-7  O1   0.020
 EEA  plan-7  N1   0.020
 EEA  plan-7  C24  0.020
 EEA  plan-7  H3   0.020
 EEA  plan-8  C24  0.020
 EEA  plan-8  C28  0.020
 EEA  plan-8  O9   0.020
 EEA  plan-8  N9   0.020
 EEA  plan-8  H10  0.020
 EEA  plan-8  H11  0.020

