# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:57:18 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc4ccccc4)C(O)=O)cc3)n1
#
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
 E8I  E8I  "(2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid"  ligand  54  33  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E8I
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
 E8I  C1   C  CR6    0   0.529   -7.6103  16.0863  18.7588
 E8I  C2   C  CR6    0   0.487   -8.7700  14.7160  20.1651
 E8I  C3   C  CR56   0   0.504   -9.5795  16.8079  19.4916
 E8I  C4   C  CR56   0  -0.109   -9.8028  15.6491  20.2508
 E8I  C5   C  CR15   0  -0.432  -11.0717  15.7899  20.8934
 E8I  C6   C  CR15   0  -0.021  -11.5550  17.0012  20.5055
 E8I  N7   N  NR15   0  -0.667  -10.6523  17.6120  19.6601
 E8I  N8   N  NH2    0  -0.823   -6.5015  16.2336  17.9935
 E8I  N9   N  N      0  -0.495   -8.5082  17.0605  18.7437
 E8I  C18  C  CR6    0   0.343   -7.9605  12.5780  20.6977
 E8I  C19  C  CR16   0  -0.307   -6.9423  12.4330  21.6214
 E8I  C20  C  CR16   0  -0.305   -6.0338  11.3905  21.5044
 E8I  C21  C  CR6    0   0.366   -6.1469  10.4740  20.4567
 E8I  C22  C  CR16   0  -0.344   -7.1797  10.6432  19.5301
 E8I  C23  C  CR16   0  -0.295   -8.0780  11.6892  19.6430
 E8I  C25  C  C      0   0.723   -4.5992   8.7058  21.2347
 E8I  C28  C  CH1    0  -0.142   -3.0188   6.8962  21.6200
 E8I  C30  C  C      0   0.400   -1.8297   7.7681  22.1008
 E8I  C31  C  CH2    0  -0.459   -2.5187   5.6865  20.8275
 E8I  C34  C  CH2    0  -0.509   -1.6187   4.7389  21.6207
 E8I  C35  C  CR6    0   0.136   -1.2644   3.5246  20.8085
 E8I  C36  C  CR16   0  -0.314   -2.0155   2.3551  20.9011
 E8I  C37  C  CR16   0  -0.237   -1.7098   1.2455  20.1237
 E8I  C38  C  CR16   0  -0.273   -0.6442   1.2894  19.2345
 E8I  C39  C  CR16   0  -0.239    0.1116   2.4506  19.1304
 E8I  C40  C  CR16   0  -0.308   -0.1977   3.5558  19.9115
 E8I  N10  N  N      0  -0.504   -7.7014  14.9250  19.4405
 E8I  N24  N  NH1    0  -0.784   -5.2592   9.4181  20.2548
 E8I  N27  N  NH1    0  -0.681   -3.9402   7.6211  20.7667
 E8I  O17  O  O2     0  -0.506   -8.8979  13.5799  20.8615
 E8I  O26  O  O      0  -0.518   -4.6340   9.0084  22.4181
 E8I  O32  O  OC    -1  -0.605   -1.3811   7.5032  23.2335
 E8I  O33  O  O      0  -0.602   -1.4066   8.6174  21.2954
 E8I  H1   H  HCR5   0   0.253  -11.5602  15.0904  21.5517
 E8I  H2   H  HCR5   0   0.283  -12.4791  17.4925  20.7615
 E8I  H3   H  HNR5   0   0.409  -10.7744  18.5158  19.2323
 E8I  H4   H  HNH2   0   0.389   -6.2786  17.1589  17.6685
 E8I  H5   H  HNH2   0   0.390   -5.7169  15.6364  18.1901
 E8I  H6   H  HCR6   0   0.268   -6.8458  13.1372  22.4382
 E8I  H7   H  HCR6   0   0.272   -5.2369  11.3062  22.2255
 E8I  H8   H  HCR6   0   0.270   -7.2853   9.9422  18.7106
 E8I  H9   H  HCR6   0   0.270   -8.8746  11.7996  18.9181
 E8I  H10  H  HCH1   0   0.219   -3.5670   6.5294  22.4920
 E8I  H11  H  HCH2   0   0.227   -1.9811   6.0341  19.9385
 E8I  H12  H  HCH2   0   0.238   -3.3855   5.1247  20.4655
 E8I  H13  H  HCH2   0   0.236   -2.1313   4.4362  22.5372
 E8I  H14  H  HCH2   0   0.245   -0.7074   5.2551  21.9255
 E8I  H15  H  HCR6   0   0.243   -2.8490   2.3110  21.5931
 E8I  H16  H  HCR6   0   0.249   -2.3037   0.3448  20.2142
 E8I  H17  H  HCR6   0   0.249   -0.4022   0.4255  18.6288
 E8I  H18  H  HCR6   0   0.249    0.9466   2.4947  18.4425
 E8I  H19  H  HCR6   0   0.243    0.3996   4.4567  19.8269
 E8I  H20  H  HNH1   0   0.403   -5.3094   8.9914  19.3416
 E8I  H21  H  HNH1   0   0.384   -3.7777   7.5573  19.7733

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
 E8I  N8   C1   single    1.355  0.020  1.355
 E8I  N9   C1   aromatic  1.325  0.020  1.325
 E8I  N9   C3   aromatic  1.331  0.020  1.331
 E8I  C39  C38  aromatic  1.389  0.020  1.389
 E8I  C39  C40  aromatic  1.388  0.020  1.388
 E8I  C1   N10  aromatic  1.350  0.020  1.350
 E8I  C38  C37  aromatic  1.389  0.020  1.389
 E8I  C3   N7   aromatic  1.351  0.020  1.351
 E8I  C3   C4   aromatic  1.403  0.020  1.403
 E8I  N7   C6   aromatic  1.379  0.020  1.379
 E8I  C40  C35  aromatic  1.394  0.020  1.394
 E8I  N10  C2   aromatic  1.308  0.020  1.308
 E8I  C22  C23  aromatic  1.383  0.020  1.383
 E8I  C22  C21  aromatic  1.398  0.020  1.398
 E8I  C23  C18  aromatic  1.384  0.020  1.384
 E8I  C4   C2   aromatic  1.395  0.020  1.395
 E8I  C4   C5   aromatic  1.429  0.020  1.429
 E8I  C2   O17  single    1.339  0.020  1.339
 E8I  C6   C5   aromatic  1.361  0.020  1.361
 E8I  N24  C21  single    1.394  0.020  1.394
 E8I  N24  C25  single    1.380  0.020  1.380
 E8I  C37  C36  aromatic  1.389  0.020  1.389
 E8I  C21  C20  aromatic  1.397  0.020  1.397
 E8I  C35  C36  aromatic  1.393  0.020  1.393
 E8I  C35  C34  single    1.503  0.020  1.503
 E8I  C31  C34  single    1.529  0.020  1.529
 E8I  C31  C28  single    1.530  0.020  1.530
 E8I  C18  O17  single    1.382  0.020  1.382
 E8I  C18  C19  aromatic  1.382  0.020  1.382
 E8I  N27  C25  single    1.353  0.020  1.353
 E8I  N27  C28  single    1.450  0.020  1.450
 E8I  C25  O26  double    1.222  0.020  1.222
 E8I  C28  C30  single    1.551  0.020  1.551
 E8I  C20  C19  aromatic  1.388  0.020  1.388
 E8I  O33  C30  deloc     1.245  0.020  1.245
 E8I  C30  O32  deloc     1.247  0.020  1.247
 E8I  C5   H1   single    0.930  0.020  1.080
 E8I  C6   H2   single    0.930  0.020  1.080
 E8I  N7   H3   single    0.860  0.020  1.020
 E8I  N8   H4   single    0.890  0.020  1.040
 E8I  N8   H5   single    0.890  0.020  1.040
 E8I  C19  H6   single    0.930  0.020  1.080
 E8I  C20  H7   single    0.930  0.020  1.080
 E8I  C22  H8   single    0.930  0.020  1.080
 E8I  C23  H9   single    0.930  0.020  1.080
 E8I  C28  H10  single    0.970  0.020  1.090
 E8I  C31  H11  single    0.970  0.020  1.090
 E8I  C31  H12  single    0.970  0.020  1.090
 E8I  C34  H13  single    0.970  0.020  1.090
 E8I  C34  H14  single    0.970  0.020  1.090
 E8I  C36  H15  single    0.930  0.020  1.080
 E8I  C37  H16  single    0.930  0.020  1.080
 E8I  C38  H17  single    0.930  0.020  1.080
 E8I  C39  H18  single    0.930  0.020  1.080
 E8I  C40  H19  single    0.930  0.020  1.080
 E8I  N24  H20  single    0.860  0.020  1.020
 E8I  N27  H21  single    0.890  0.020  1.040

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
 E8I  N10  C1   N9   126.35  3.000
 E8I  N10  C1   N8   115.72  3.000
 E8I  N9   C1   N8   117.91  3.000
 E8I  O17  C2   N10  120.12  3.000
 E8I  O17  C2   C4   117.72  3.000
 E8I  N10  C2   C4   122.16  3.000
 E8I  N9   C3   N7   126.61  3.000
 E8I  N7   C3   C4   107.31  3.000
 E8I  N9   C3   C4   126.08  3.000
 E8I  C5   C4   C3   107.65  3.000
 E8I  C5   C4   C2   138.68  3.000
 E8I  C3   C4   C2   113.67  3.000
 E8I  H1   C5   C6   126.23  3.000
 E8I  H1   C5   C4   127.82  3.000
 E8I  C6   C5   C4   105.95  3.000
 E8I  H2   C6   N7   120.34  3.000
 E8I  H2   C6   C5   130.00  3.000
 E8I  N7   C6   C5   109.66  3.000
 E8I  H3   N7   C6   125.32  3.000
 E8I  H3   N7   C3   125.25  3.000
 E8I  C6   N7   C3   109.42  3.000
 E8I  H5   N8   H4   115.89  3.000
 E8I  H5   N8   C1   117.61  3.000
 E8I  H4   N8   C1   117.63  3.000
 E8I  C3   N9   C1   113.55  3.000
 E8I  O17  C18  C23  119.89  3.000
 E8I  O17  C18  C19  119.78  3.000
 E8I  C23  C18  C19  120.28  3.000
 E8I  H6   C19  C20  119.59  3.000
 E8I  H6   C19  C18  120.10  3.000
 E8I  C20  C19  C18  120.31  3.000
 E8I  H7   C20  C21  120.69  3.000
 E8I  H7   C20  C19  119.10  3.000
 E8I  C21  C20  C19  120.21  3.000
 E8I  N24  C21  C22  117.78  3.000
 E8I  N24  C21  C20  123.64  3.000
 E8I  C22  C21  C20  118.54  3.000
 E8I  H8   C22  C23  119.18  3.000
 E8I  H8   C22  C21  119.68  3.000
 E8I  C23  C22  C21  121.14  3.000
 E8I  H9   C23  C22  120.01  3.000
 E8I  H9   C23  C18  120.47  3.000
 E8I  C22  C23  C18  119.51  3.000
 E8I  O26  C25  N27  123.19  3.000
 E8I  O26  C25  N24  123.12  3.000
 E8I  N27  C25  N24  113.66  3.000
 E8I  H10  C28  N27  108.57  3.000
 E8I  H10  C28  C31  108.16  3.000
 E8I  N27  C28  C31  107.35  3.000
 E8I  H10  C28  C30  109.01  3.000
 E8I  N27  C28  C30  112.87  3.000
 E8I  C31  C28  C30  110.76  3.000
 E8I  O33  C30  O32  127.64  3.000
 E8I  O32  C30  C28  115.98  3.000
 E8I  O33  C30  C28  116.34  3.000
 E8I  H12  C31  H11  106.45  3.000
 E8I  H12  C31  C34  108.64  3.000
 E8I  H11  C31  C34  109.19  3.000
 E8I  H12  C31  C28  108.56  3.000
 E8I  H11  C31  C28  109.26  3.000
 E8I  C34  C31  C28  114.44  3.000
 E8I  H14  C34  H13  106.78  3.000
 E8I  H14  C34  C35  109.65  3.000
 E8I  H13  C34  C35  109.87  3.000
 E8I  H14  C34  C31  110.09  3.000
 E8I  H13  C34  C31  109.31  3.000
 E8I  C35  C34  C31  111.04  3.000
 E8I  C40  C35  C36  118.30  3.000
 E8I  C36  C35  C34  121.01  3.000
 E8I  C40  C35  C34  120.66  3.000
 E8I  H15  C36  C37  119.60  3.000
 E8I  H15  C36  C35  119.42  3.000
 E8I  C37  C36  C35  120.98  3.000
 E8I  H16  C37  C38  120.05  3.000
 E8I  H16  C37  C36  119.81  3.000
 E8I  C38  C37  C36  120.14  3.000
 E8I  H17  C38  C39  120.23  3.000
 E8I  H17  C38  C37  120.31  3.000
 E8I  C39  C38  C37  119.46  3.000
 E8I  H18  C39  C40  119.79  3.000
 E8I  H18  C39  C38  120.07  3.000
 E8I  C40  C39  C38  120.13  3.000
 E8I  H19  C40  C39  119.67  3.000
 E8I  H19  C40  C35  119.36  3.000
 E8I  C39  C40  C35  120.98  3.000
 E8I  C2   N10  C1   118.19  3.000
 E8I  H20  N24  C25  116.63  3.000
 E8I  H20  N24  C21  114.81  3.000
 E8I  C25  N24  C21  126.36  3.000
 E8I  H21  N27  C28  116.45  3.000
 E8I  H21  N27  C25  118.04  3.000
 E8I  C28  N27  C25  120.46  3.000
 E8I  C18  O17  C2   119.27  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
 E8I  CONST_01  N7   C3   N9   C1    180.00   0.0  0
 E8I  CONST_02  C4   C3   N9   C1      0.00   0.0  0
 E8I  CONST_03  C4   C2   N10  C1      0.00   0.0  0
 E8I  CONST_04  N9   C1   N10  C2      0.00   0.0  0
 E8I  CONST_05  N9   C3   C4   C2      0.00   0.0  0
 E8I  CONST_06  N7   C3   C4   C2    180.00   0.0  0
 E8I  CONST_07  C6   C5   C4   C2    180.00   0.0  0
 E8I  CONST_08  N10  C1   N9   C3      0.00   0.0  0
 E8I  CONST_09  C5   C6   N7   C3      0.00   0.0  0
 E8I  CONST_10  N10  C2   C4   C3      0.00   0.0  0
 E8I  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 E8I  CONST_12  C6   N7   C3   C4      0.00   0.0  0
 E8I  CONST_13  N7   C6   C5   C4      0.00   0.0  0
 E8I  CONST_14  N9   C3   C4   C5    180.00   0.0  0
 E8I  CONST_15  N7   C3   C4   C5      0.00   0.0  0
 E8I  CONST_16  N10  C2   C4   C5    180.00   0.0  0
 E8I  CONST_17  N9   C3   N7   C6    180.00   0.0  0
 E8I  CONST_18  C21  C22  C23  C18     0.00   0.0  0
 E8I  CONST_19  C21  C20  C19  C18     0.00   0.0  0
 E8I  CONST_20  C22  C23  C18  C19     0.00   0.0  0
 E8I  CONST_21  C22  C21  C20  C19     0.00   0.0  0
 E8I  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 E8I  CONST_23  C23  C18  C19  C20     0.00   0.0  0
 E8I  CONST_24  C38  C39  C40  C35     0.00   0.0  0
 E8I  CONST_25  C38  C37  C36  C35     0.00   0.0  0
 E8I  CONST_26  C39  C38  C37  C36     0.00   0.0  0
 E8I  CONST_27  C39  C40  C35  C36     0.00   0.0  0
 E8I  CONST_28  C40  C39  C38  C37     0.00   0.0  0
 E8I  CONST_29  C40  C35  C36  C37     0.00   0.0  0
 E8I  CONST_30  O17  C2   N10  C1    180.00   0.0  0
 E8I  CONST_31  N8   C1   N10  C2    180.00   0.0  0
 E8I  CONST_32  N8   C1   N9   C3    180.00   0.0  0
 E8I  CONST_33  O17  C2   C4   C3    180.00   0.0  0
 E8I  CONST_34  O17  C2   C4   C5      0.00   0.0  0
 E8I  CONST_35  N24  C21  C20  C19   180.00   0.0  0
 E8I  CONST_36  O17  C18  C19  C20   180.00   0.0  0
 E8I  CONST_37  O17  C18  C23  C22   180.00   0.0  0
 E8I  CONST_38  N24  C21  C22  C23   180.00   0.0  0
 E8I  CONST_39  C39  C40  C35  C34   180.00   0.0  0
 E8I  CONST_40  C37  C36  C35  C34   180.00   0.0  0
 E8I  CONST_41  H1   C5   C4   C2      0.00   0.0  0
 E8I  CONST_42  H2   C6   N7   C3    180.00   0.0  0
 E8I  CONST_43  H1   C5   C4   C3    180.00   0.0  0
 E8I  CONST_44  H3   N7   C3   C4    180.00   0.0  0
 E8I  CONST_45  H2   C6   C5   C4    180.00   0.0  0
 E8I  CONST_46  H3   N7   C6   C5    180.00   0.0  0
 E8I  CONST_47  H1   C5   C6   N7    180.00   0.0  0
 E8I  CONST_48  H3   N7   C3   N9      0.00   0.0  0
 E8I  CONST_49  H8   C22  C23  C18   180.00   0.0  0
 E8I  CONST_50  H7   C20  C19  C18   180.00   0.0  0
 E8I  CONST_51  H9   C23  C18  C19   180.00   0.0  0
 E8I  CONST_52  H8   C22  C21  C20   180.00   0.0  0
 E8I  CONST_53  H9   C23  C22  C21   180.00   0.0  0
 E8I  CONST_54  H6   C19  C20  C21   180.00   0.0  0
 E8I  CONST_55  H7   C20  C21  C22   180.00   0.0  0
 E8I  CONST_56  H6   C19  C18  C23   180.00   0.0  0
 E8I  CONST_57  H18  C39  C40  C35   180.00   0.0  0
 E8I  CONST_58  H16  C37  C36  C35   180.00   0.0  0
 E8I  CONST_59  H17  C38  C37  C36   180.00   0.0  0
 E8I  CONST_60  H19  C40  C35  C36   180.00   0.0  0
 E8I  CONST_61  H18  C39  C38  C37   180.00   0.0  0
 E8I  CONST_62  H19  C40  C39  C38   180.00   0.0  0
 E8I  CONST_63  H15  C36  C37  C38   180.00   0.0  0
 E8I  CONST_64  H16  C37  C38  C39   180.00   0.0  0
 E8I  CONST_65  H17  C38  C39  C40   180.00   0.0  0
 E8I  CONST_66  H15  C36  C35  C40   180.00   0.0  0
 E8I  CONST_72  H20  N24  C21  C22     0.00   0.0  0
 E8I  CONST_75  O26  C25  N24  C21     0.00   0.0  0
 E8I  CONST_76  N27  C25  N24  C21   180.00   0.0  0
 E8I  CONST_77  O26  C25  N27  C28     0.00   0.0  0
 E8I  CONST_78  N24  C25  N27  C28   180.00   0.0  0
 E8I  CONST_79  H20  N24  C25  O26   180.00   0.0  0
 E8I  CONST_80  H21  N27  C25  O26   180.00   0.0  0
 E8I  CONST_82  H20  N24  C25  N27     0.00   0.0  0
 E8I  Var_01    C23  C18  O17  C2    -83.40  30.0  3
 E8I  Var_02    C19  C18  O17  C2     99.39  30.0  3
 E8I  Var_03    C18  O17  C2   C4    173.63  30.0  2
 E8I  Var_04    N10  C2   O17  C18    -6.66  30.0  1
 E8I  Var_05    C40  C35  C34  C31    84.26  30.0  2
 E8I  Var_06    C36  C35  C34  C31   -93.76  30.0  2
 E8I  Var_07    H13  C34  C35  C36    27.29  30.0  2
 E8I  Var_08    H14  C34  C35  C36   144.35  30.0  2
 E8I  Var_09    H13  C34  C35  C40  -154.69  30.0  2
 E8I  Var_10    H14  C34  C35  C40   -37.63  30.0  2
 E8I  Var_11    C35  C34  C31  C28   175.35  30.0  3
 E8I  Var_12    H11  C31  C34  C35   -61.85  30.0  1
 E8I  Var_13    H12  C31  C34  C35    53.86  30.0  1
 E8I  Var_14    H13  C34  C31  C28    53.97  30.0  3
 E8I  Var_15    H14  C34  C31  C28   -63.02  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
 E8I  chir_01  C28  C31  N27  C30  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
 E8I  plan-1  C18  0.020
 E8I  plan-1  C19  0.020
 E8I  plan-1  C20  0.020
 E8I  plan-1  C21  0.020
 E8I  plan-1  C22  0.020
 E8I  plan-1  C23  0.020
 E8I  plan-1  N24  0.020
 E8I  plan-1  O17  0.020
 E8I  plan-1  H6   0.020
 E8I  plan-1  H7   0.020
 E8I  plan-1  H8   0.020
 E8I  plan-1  H9   0.020
 E8I  plan-2  C28  0.020
 E8I  plan-2  C30  0.020
 E8I  plan-2  O32  0.020
 E8I  plan-2  O33  0.020
 E8I  plan-3  C34  0.020
 E8I  plan-3  C35  0.020
 E8I  plan-3  C36  0.020
 E8I  plan-3  C37  0.020
 E8I  plan-3  C38  0.020
 E8I  plan-3  C39  0.020
 E8I  plan-3  C40  0.020
 E8I  plan-3  H15  0.020
 E8I  plan-3  H16  0.020
 E8I  plan-3  H17  0.020
 E8I  plan-3  H18  0.020
 E8I  plan-3  H19  0.020
 E8I  plan-4  C1   0.020
 E8I  plan-4  C2   0.020
 E8I  plan-4  C3   0.020
 E8I  plan-4  C4   0.020
 E8I  plan-4  C5   0.020
 E8I  plan-4  C6   0.020
 E8I  plan-4  N7   0.020
 E8I  plan-4  N8   0.020
 E8I  plan-4  N9   0.020
 E8I  plan-4  N10  0.020
 E8I  plan-4  O17  0.020
 E8I  plan-4  H1   0.020
 E8I  plan-4  H2   0.020
 E8I  plan-4  H3   0.020
 E8I  plan-5  C21  0.020
 E8I  plan-5  C25  0.020
 E8I  plan-5  C28  0.020
 E8I  plan-5  N24  0.020
 E8I  plan-5  N27  0.020
 E8I  plan-5  O26  0.020
 E8I  plan-5  H20  0.020
 E8I  plan-5  H21  0.020
 E8I  plan-6  C1   0.020
 E8I  plan-6  N8   0.020
 E8I  plan-6  H4   0.020
 E8I  plan-6  H5   0.020

