# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 15:27:24 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-{3-[4-(4-phenylthiophen-2-yl)phenyl]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)CCc1ccc(cc1)c2scc(c2)c3ccccc3
#
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
 EEG  EEG  N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine  ligand  69  40  .  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_EEG
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
 EEG  O2    O  O      0  -0.500  -2.4127   0.8363  -0.8976
 EEG  S7    S  S2     0   0.241   6.4960   2.1624   1.8257
 EEG  C11   C  C      0   0.572  -1.8398  -0.0616  -0.2947
 EEG  C12   C  CH2    0  -0.573  -0.3751   0.0196   0.0737
 EEG  C13   C  CH2    0  -0.509   0.4701   0.6168  -1.0524
 EEG  C14   C  CR16   0  -0.284   2.7789  -0.3393  -0.7377
 EEG  C15   C  CR16   0  -0.304   3.7292   2.0501   0.2741
 EEG  C16   C  CR6    0   0.125   4.5976   0.9612   0.1824
 EEG  C17   C  CR16   0  -0.304   4.0975  -0.2392  -0.3286
 EEG  C18   C  CR5    0  -0.211   5.9962   1.0567   0.5967
 EEG  C19   C  CR15   0  -0.281   7.0677   0.3511   0.1284
 EEG  C20   C  CR5    0   0.205   8.3023   0.7009   0.7508
 EEG  C21   C  C      0   0.098   9.5963   0.0876   0.4191
 EEG  C22   C  C1     0  -0.317  10.7895   0.7945   0.5830
 EEG  C23   C  C1     0  -0.238  12.0094   0.2071   0.2851
 EEG  C24   C  C1     0  -0.268  12.0611  -1.0965  -0.1924
 EEG  C25   C  C1     0  -0.236  10.8810  -1.8072  -0.3667
 EEG  C26   C  C1     0  -0.324   9.6608  -1.2217  -0.0620
 EEG  C27   C  CR6    0   0.117   1.9099   0.7460  -0.6451
 EEG  C28   C  CR16   0  -0.293   2.4078   1.9389  -0.1292
 EEG  C29   C  CR15   0  -0.572   8.1285   1.6782   1.6924
 EEG  N2    N  NH1    0  -0.642  -2.4776  -1.1776   0.0905
 EEG  C7    C  CH1    0  -0.193  -3.8960  -1.3417  -0.0957
 EEG  C6    C  C      0   0.574  -4.6611  -0.2922   0.7046
 EEG  O1    O  O      0  -0.494  -4.2894   0.0833   1.8048
 EEG  C8    C  CH2    0  -0.446  -4.3404  -2.7344   0.3589
 EEG  C9    C  CH2    0  -0.590  -3.7280  -3.8537  -0.4682
 EEG  C10   C  C      0   0.418  -4.2112  -5.2713  -0.1055
 EEG  O4E   O  O      0  -0.604  -5.1022  -5.3765   0.7588
 EEG  O4    O  OC    -1  -0.629  -3.6623  -6.2053  -0.7257
 EEG  N1    N  NH1    0  -0.632  -5.7941   0.1397   0.1312
 EEG  C2    C  CH1    0  -0.186  -6.7475   0.9401   0.8503
 EEG  C1    C  C      0   0.516  -7.3775   0.1231   1.9809
 EEG  O9    O  O      0  -0.481  -7.5030  -1.0883   1.9099
 EEG  C3    C  CH2    0  -0.446  -7.8362   1.4554  -0.0946
 EEG  C4    C  CH2    0  -0.584  -7.2927   2.4109  -1.1459
 EEG  C5    C  C      0   0.417  -8.3563   3.0767  -2.0382
 EEG  O8E   O  O      0  -0.606  -9.5493   2.7708  -1.8487
 EEG  O8    O  OC    -1  -0.629  -7.9222   3.8804  -2.8894
 EEG  N9    N  NH2    0  -0.802  -7.8118   0.8559   3.0154
 EEG  H12   H  HCH2   0   0.277  -0.2983   0.6539   0.9625
 EEG  H12A  H  HCH2   0   0.262   0.0135  -0.9610   0.3581
 EEG  H13   H  HCH2   0   0.254   0.3946  -0.0194  -1.9377
 EEG  H13A  H  HCH2   0   0.255   0.0712   1.5945  -1.3251
 EEG  H14   H  HCR6   0   0.252   2.4177  -1.2826  -1.1307
 EEG  H15   H  HCR6   0   0.252   4.0863   3.0040   0.6442
 EEG  H17   H  HCR6   0   0.255   4.7416  -1.1070  -0.3943
 EEG  H19   H  HCR5   0   0.266   6.9859  -0.3709  -0.6723
 EEG  H22   H  H      0   0.251  10.7642   1.8193   0.9323
 EEG  H23   H  H      0   0.258  12.9222   0.7730   0.4193
 EEG  H24   H  H      0   0.258  13.0131  -1.5535  -0.4279
 EEG  H25   H  H      0   0.258  10.9087  -2.8243  -0.7360
 EEG  H26   H  H      0   0.253   8.7519  -1.7975  -0.1856
 EEG  H28   H  HCR6   0   0.253   1.7562   2.8014  -0.0519
 EEG  H29   H  HCR5   0   0.295   8.8744   2.1217   2.3347
 EEG  HN2   H  HNH1   0   0.403  -1.9806  -1.8632   0.6356
 EEG  H7    H  HCH1   0   0.262  -4.1344  -1.2290  -1.1592
 EEG  H8    H  HCH2   0   0.230  -4.0945  -2.8583   1.4173
 EEG  H8A   H  HCH2   0   0.246  -5.4286  -2.7796   0.2936
 EEG  H9    H  HCH2   0   0.230  -3.9407  -3.6833  -1.5300
 EEG  H9A   H  HCH2   0   0.227  -2.6363  -3.8395  -0.3922
 EEG  HN1   H  HNH1   0   0.399  -6.0766  -0.2625  -0.7486
 EEG  H2    H  HCH1   0   0.263  -6.2299   1.8030   1.2812
 EEG  H3    H  HCH2   0   0.232  -8.3386   0.6045  -0.5636
 EEG  H3A   H  HCH2   0   0.242  -8.5931   1.9651   0.5037
 EEG  H4    H  HCH2   0   0.227  -6.7141   3.1995  -0.6518
 EEG  H4A   H  HCH2   0   0.231  -6.5771   1.9017  -1.7995
 EEG  HN9   H  HNH2   0   0.406  -7.6769   1.8514   3.0563
 EEG  HN9A  H  HNH2   0   0.401  -8.3096   0.4255   3.7774

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
 EEG  C1   C2    single    1.531  0.020  1.531
 EEG  C1   N9    single    1.340  0.020  1.340
 EEG  C1   O9    double    1.220  0.020  1.220
 EEG  N1   C2    single    1.438  0.020  1.438
 EEG  N1   C6    single    1.341  0.020  1.341
 EEG  N1   HN1   single    0.860  0.020  1.020
 EEG  O1   C6    double    1.221  0.020  1.221
 EEG  C2   C3    single    1.531  0.020  1.531
 EEG  C2   H2    single    0.970  0.020  1.090
 EEG  N2   C7    single    1.440  0.020  1.440
 EEG  N2   C11   single    1.342  0.020  1.342
 EEG  N2   HN2   single    0.860  0.020  1.020
 EEG  O2   C11   double    1.224  0.020  1.224
 EEG  C3   C4    single    1.521  0.020  1.521
 EEG  C3   H3    single    0.970  0.020  1.090
 EEG  C3   H3A   single    0.970  0.020  1.090
 EEG  C4   C5    single    1.540  0.020  1.540
 EEG  C4   H4    single    0.970  0.020  1.090
 EEG  C4   H4A   single    0.970  0.020  1.090
 EEG  O4   C10   deloc     1.248  0.020  1.248
 EEG  C5   O8    deloc     1.249  0.020  1.249
 EEG  C5   O8E   deloc     1.246  0.020  1.246
 EEG  C6   C7    single    1.526  0.020  1.526
 EEG  C7   C8    single    1.531  0.020  1.531
 EEG  C7   H7    single    0.970  0.020  1.090
 EEG  S7   C18   aromatic  1.727  0.020  1.727
 EEG  S7   C29   aromatic  1.708  0.020  1.708
 EEG  C8   C9    single    1.521  0.020  1.521
 EEG  C8   H8    single    0.970  0.020  1.090
 EEG  C8   H8A   single    0.970  0.020  1.090
 EEG  C9   C10   single    1.541  0.020  1.541
 EEG  C9   H9    single    0.970  0.020  1.090
 EEG  C9   H9A   single    0.970  0.020  1.090
 EEG  N9   HN9   single    0.860  0.020  1.020
 EEG  N9   HN9A  single    0.860  0.020  1.020
 EEG  C10  O4E   deloc     1.246  0.020  1.246
 EEG  C11  C12   single    1.512  0.020  1.512
 EEG  C12  C13   single    1.529  0.020  1.529
 EEG  C12  H12   single    0.970  0.020  1.090
 EEG  C12  H12A  single    0.970  0.020  1.090
 EEG  C13  C27   single    1.502  0.020  1.502
 EEG  C13  H13   single    0.970  0.020  1.090
 EEG  C13  H13A  single    0.970  0.020  1.090
 EEG  C14  C17   aromatic  1.384  0.020  1.384
 EEG  C14  C27   aromatic  1.393  0.020  1.393
 EEG  C14  H14   single    0.930  0.020  1.080
 EEG  C15  C16   aromatic  1.396  0.020  1.396
 EEG  C15  C28   aromatic  1.386  0.020  1.386
 EEG  C15  H15   single    0.930  0.020  1.080
 EEG  C16  C17   aromatic  1.397  0.020  1.397
 EEG  C16  C18   single    1.462  0.020  1.462
 EEG  C17  H17   single    0.930  0.020  1.080
 EEG  C18  C19   aromatic  1.366  0.020  1.366
 EEG  C19  C20   aromatic  1.426  0.020  1.426
 EEG  C19  H19   single    0.930  0.020  1.080
 EEG  C20  C21   single    1.470  0.020  1.470
 EEG  C20  C29   aromatic  1.368  0.020  1.368
 EEG  C21  C22   aromatic  1.397  0.020  1.397
 EEG  C21  C26   aromatic  1.396  0.020  1.396
 EEG  C22  C23   aromatic  1.386  0.020  1.386
 EEG  C22  H22   single    0.930  0.020  1.080
 EEG  C23  C24   aromatic  1.389  0.020  1.389
 EEG  C23  H23   single    0.930  0.020  1.080
 EEG  C24  C25   aromatic  1.388  0.020  1.388
 EEG  C24  H24   single    0.930  0.020  1.080
 EEG  C25  C26   aromatic  1.387  0.020  1.387
 EEG  C25  H25   single    0.930  0.020  1.080
 EEG  C26  H26   single    0.930  0.020  1.080
 EEG  C27  C28   aromatic  1.392  0.020  1.392
 EEG  C28  H28   single    0.930  0.020  1.080
 EEG  C29  H29   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
 EEG  C29   S7   C18   92.27  3.000
 EEG  N2    C11  C12  115.79  3.000
 EEG  C12   C11  O2   122.27  3.000
 EEG  N2    C11  O2   121.94  3.000
 EEG  H12A  C12  H12  106.49  3.000
 EEG  H12A  C12  C13  110.22  3.000
 EEG  H12   C12  C13  109.44  3.000
 EEG  H12A  C12  C11  111.08  3.000
 EEG  H12   C12  C11  107.27  3.000
 EEG  C13   C12  C11  112.13  3.000
 EEG  H13A  C13  H13  107.10  3.000
 EEG  H13A  C13  C27  109.96  3.000
 EEG  H13   C13  C27  109.64  3.000
 EEG  H13A  C13  C12  109.39  3.000
 EEG  H13   C13  C12  109.33  3.000
 EEG  C27   C13  C12  111.33  3.000
 EEG  H14   C14  C27  119.61  3.000
 EEG  H14   C14  C17  119.18  3.000
 EEG  C27   C14  C17  121.20  3.000
 EEG  H15   C15  C28  118.96  3.000
 EEG  H15   C15  C16  120.27  3.000
 EEG  C28   C15  C16  120.76  3.000
 EEG  C18   C16  C17  120.15  3.000
 EEG  C18   C16  C15  121.71  3.000
 EEG  C17   C16  C15  118.14  3.000
 EEG  H17   C17  C16  119.86  3.000
 EEG  H17   C17  C14  119.39  3.000
 EEG  C16   C17  C14  120.75  3.000
 EEG  C19   C18  C16  128.30  3.000
 EEG  C19   C18  S7   110.35  3.000
 EEG  C16   C18  S7   121.36  3.000
 EEG  H19   C19  C20  123.53  3.000
 EEG  H19   C19  C18  122.65  3.000
 EEG  C20   C19  C18  113.76  3.000
 EEG  C29   C20  C21  124.41  3.000
 EEG  C29   C20  C19  111.44  3.000
 EEG  C21   C20  C19  124.15  3.000
 EEG  C26   C21  C22  118.40  3.000
 EEG  C26   C21  C20  120.64  3.000
 EEG  C22   C21  C20  120.96  3.000
 EEG  H22   C22  C23  119.39  3.000
 EEG  H22   C22  C21  119.80  3.000
 EEG  C23   C22  C21  120.80  3.000
 EEG  H23   C23  C24  120.12  3.000
 EEG  H23   C23  C22  119.60  3.000
 EEG  C24   C23  C22  120.28  3.000
 EEG  H24   C24  C25  120.28  3.000
 EEG  H24   C24  C23  120.26  3.000
 EEG  C25   C24  C23  119.46  3.000
 EEG  H25   C25  C26  119.60  3.000
 EEG  H25   C25  C24  120.14  3.000
 EEG  C26   C25  C24  120.26  3.000
 EEG  H26   C26  C25  119.26  3.000
 EEG  H26   C26  C21  119.94  3.000
 EEG  C25   C26  C21  120.80  3.000
 EEG  C28   C27  C14  117.98  3.000
 EEG  C28   C27  C13  121.15  3.000
 EEG  C14   C27  C13  120.85  3.000
 EEG  H28   C28  C27  119.57  3.000
 EEG  H28   C28  C15  119.25  3.000
 EEG  C27   C28  C15  121.17  3.000
 EEG  H29   C29  C20  127.96  3.000
 EEG  H29   C29  S7   119.83  3.000
 EEG  C20   C29  S7   112.18  3.000
 EEG  HN2   N2   C7   118.59  3.000
 EEG  HN2   N2   C11  119.14  3.000
 EEG  C7    N2   C11  121.73  3.000
 EEG  H7    C7   C8   108.58  3.000
 EEG  H7    C7   C6   109.22  3.000
 EEG  C8    C7   C6   108.93  3.000
 EEG  H7    C7   N2   109.15  3.000
 EEG  C8    C7   N2   110.57  3.000
 EEG  C6    C7   N2   110.35  3.000
 EEG  N1    C6   O1   122.93  3.000
 EEG  O1    C6   C7   122.13  3.000
 EEG  N1    C6   C7   114.89  3.000
 EEG  H8A   C8   H8   106.11  3.000
 EEG  H8A   C8   C9   109.79  3.000
 EEG  H8    C8   C9   110.64  3.000
 EEG  H8A   C8   C7   108.03  3.000
 EEG  H8    C8   C7   108.98  3.000
 EEG  C9    C8   C7   113.03  3.000
 EEG  H9A   C9   H9   105.00  3.000
 EEG  H9A   C9   C10  107.95  3.000
 EEG  H9    C9   C10  108.07  3.000
 EEG  H9A   C9   C8   110.76  3.000
 EEG  H9    C9   C8   109.54  3.000
 EEG  C10   C9   C8   115.02  3.000
 EEG  O4    C10  O4E  126.59  3.000
 EEG  O4E   C10  C9   117.73  3.000
 EEG  O4    C10  C9   115.69  3.000
 EEG  HN1   N1   C2   118.23  3.000
 EEG  HN1   N1   C6   118.78  3.000
 EEG  C2    N1   C6   121.71  3.000
 EEG  H2    C2   C3   108.30  3.000
 EEG  H2    C2   C1   108.95  3.000
 EEG  C3    C2   C1   110.05  3.000
 EEG  H2    C2   N1   108.80  3.000
 EEG  C3    C2   N1   110.50  3.000
 EEG  C1    C2   N1   110.20  3.000
 EEG  N9    C1   O9   123.69  3.000
 EEG  O9    C1   C2   121.96  3.000
 EEG  N9    C1   C2   114.31  3.000
 EEG  H3A   C3   H3   106.25  3.000
 EEG  H3A   C3   C4   109.47  3.000
 EEG  H3    C3   C4   110.88  3.000
 EEG  H3A   C3   C2   108.18  3.000
 EEG  H3    C3   C2   109.24  3.000
 EEG  C4    C3   C2   112.58  3.000
 EEG  H4A   C4   H4   105.00  3.000
 EEG  H4A   C4   C5   107.85  3.000
 EEG  H4    C4   C5   108.35  3.000
 EEG  H4A   C4   C3   110.73  3.000
 EEG  H4    C4   C3   109.22  3.000
 EEG  C5    C4   C3   115.17  3.000
 EEG  O8    C5   O8E  126.48  3.000
 EEG  O8E   C5   C4   117.84  3.000
 EEG  O8    C5   C4   115.68  3.000
 EEG  HN9A  N9   HN9  117.31  3.000
 EEG  HN9A  N9   C1   120.71  3.000
 EEG  HN9   N9   C1   121.96  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
 EEG  CONST_03  C20   C19  C18  S7      0.00   0.0  0
 EEG  CONST_04  C19   C20  C29  S7      0.00   0.0  0
 EEG  CONST_05  C21   C20  C29  S7    180.00   0.0  0
 EEG  CONST_06  C15   C16  C17  C14     0.00   0.0  0
 EEG  CONST_07  C18   C16  C17  C14   180.00   0.0  0
 EEG  CONST_08  C15   C28  C27  C14     0.00   0.0  0
 EEG  CONST_10  C27   C28  C15  C16     0.00   0.0  0
 EEG  CONST_11  C27   C14  C17  C16     0.00   0.0  0
 EEG  CONST_12  C29   S7   C18  C16   180.00   0.0  0
 EEG  CONST_13  C20   C19  C18  C16   180.00   0.0  0
 EEG  CONST_14  C28   C27  C14  C17     0.00   0.0  0
 EEG  CONST_15  C28   C15  C16  C17     0.00   0.0  0
 EEG  CONST_17  C20   C29  S7   C18     0.00   0.0  0
 EEG  CONST_18  C28   C15  C16  C18   180.00   0.0  0
 EEG  CONST_19  C21   C20  C19  C18   180.00   0.0  0
 EEG  CONST_20  C29   C20  C19  C18     0.00   0.0  0
 EEG  CONST_21  C29   S7   C18  C19     0.00   0.0  0
 EEG  CONST_24  C23   C22  C21  C20   180.00   0.0  0
 EEG  CONST_25  C25   C26  C21  C20   180.00   0.0  0
 EEG  CONST_26  C24   C23  C22  C21     0.00   0.0  0
 EEG  CONST_27  C24   C25  C26  C21     0.00   0.0  0
 EEG  CONST_29  C25   C26  C21  C22     0.00   0.0  0
 EEG  CONST_30  C25   C24  C23  C22     0.00   0.0  0
 EEG  CONST_31  C26   C21  C22  C23     0.00   0.0  0
 EEG  CONST_32  C26   C25  C24  C23     0.00   0.0  0
 EEG  CONST_34  C17   C14  C27  C13   180.00   0.0  0
 EEG  CONST_35  C15   C28  C27  C13   180.00   0.0  0
 EEG  CONST_36  H19   C19  C18  S7    180.00   0.0  0
 EEG  CONST_37  H28   C28  C27  C14   180.00   0.0  0
 EEG  CONST_38  H17   C17  C16  C15   180.00   0.0  0
 EEG  CONST_39  H14   C14  C17  C16   180.00   0.0  0
 EEG  CONST_40  H15   C15  C16  C17   180.00   0.0  0
 EEG  CONST_41  H29   C29  S7   C18   180.00   0.0  0
 EEG  CONST_42  H22   C22  C21  C20     0.00   0.0  0
 EEG  CONST_43  H26   C26  C21  C20     0.00   0.0  0
 EEG  CONST_44  H23   C23  C22  C21   180.00   0.0  0
 EEG  CONST_45  H25   C25  C26  C21   180.00   0.0  0
 EEG  CONST_46  H24   C24  C23  C22   180.00   0.0  0
 EEG  CONST_47  C7    N2   C11  O2      0.00   0.0  0
 EEG  CONST_48  C7    N2   C11  C12   180.00   0.0  0
 EEG  CONST_49  C2    N1   C6   C7    180.00   0.0  0
 EEG  CONST_50  C2    N1   C6   O1      0.00   0.0  0
 EEG  CONST_51  HN2   N2   C11  O2    180.00   0.0  0
 EEG  CONST_52  HN1   N1   C6   C7      0.00   0.0  0
 EEG  CONST_53  HN9   N9   C1   C2      0.00   0.0  0
 EEG  CONST_54  HN9A  N9   C1   C2    180.00   0.0  0
 EEG  Var_01    C14   C27  C13  C12    83.03  30.0  2
 EEG  Var_02    C27   C13  C12  C11   177.45  30.0  3
 EEG  Var_03    C13   C12  C11  O2    -40.94  30.0  3
 EEG  Var_04    C10   C9   C8   C7   -176.43  30.0  3
 EEG  Var_05    O4    C10  C9   C8   -176.20  30.0  3
 EEG  Var_06    C5    C4   C3   C2   -174.06  30.0  3
 EEG  Var_07    O8    C5   C4   C3    178.82  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
 EEG  chir_01  C7  N2  C6  C8  positiv
 EEG  chir_02  C2  N1  C3  C1  negativ

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
 EEG  plan-1  S7    0.020
 EEG  plan-1  C16   0.020
 EEG  plan-1  C18   0.020
 EEG  plan-1  C19   0.020
 EEG  plan-1  C20   0.020
 EEG  plan-1  C21   0.020
 EEG  plan-1  C29   0.020
 EEG  plan-1  H19   0.020
 EEG  plan-1  H29   0.020
 EEG  plan-2  C9    0.020
 EEG  plan-2  C10   0.020
 EEG  plan-2  O4E   0.020
 EEG  plan-2  O4    0.020
 EEG  plan-3  C4    0.020
 EEG  plan-3  C5    0.020
 EEG  plan-3  O8E   0.020
 EEG  plan-3  O8    0.020
 EEG  plan-4  C13   0.020
 EEG  plan-4  C14   0.020
 EEG  plan-4  C15   0.020
 EEG  plan-4  C16   0.020
 EEG  plan-4  C17   0.020
 EEG  plan-4  C18   0.020
 EEG  plan-4  C27   0.020
 EEG  plan-4  C28   0.020
 EEG  plan-4  H14   0.020
 EEG  plan-4  H15   0.020
 EEG  plan-4  H17   0.020
 EEG  plan-4  H28   0.020
 EEG  plan-5  C20   0.020
 EEG  plan-5  C21   0.020
 EEG  plan-5  C22   0.020
 EEG  plan-5  C23   0.020
 EEG  plan-5  C24   0.020
 EEG  plan-5  C25   0.020
 EEG  plan-5  C26   0.020
 EEG  plan-5  H22   0.020
 EEG  plan-5  H23   0.020
 EEG  plan-5  H24   0.020
 EEG  plan-5  H25   0.020
 EEG  plan-5  H26   0.020
 EEG  plan-6  O2    0.020
 EEG  plan-6  C11   0.020
 EEG  plan-6  C12   0.020
 EEG  plan-6  N2    0.020
 EEG  plan-6  C7    0.020
 EEG  plan-6  HN2   0.020
 EEG  plan-7  C7    0.020
 EEG  plan-7  C6    0.020
 EEG  plan-7  O1    0.020
 EEG  plan-7  N1    0.020
 EEG  plan-7  C2    0.020
 EEG  plan-7  HN1   0.020
 EEG  plan-8  C2    0.020
 EEG  plan-8  C1    0.020
 EEG  plan-8  O9    0.020
 EEG  plan-8  N9    0.020
 EEG  plan-8  HN9   0.020
 EEG  plan-8  HN9A  0.020

