# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:57:35 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5CC5)c23)cc1c6c(C)onc6C
#
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
 EO4  EO4  N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine  ligand  58  33  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EO4
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
 EO4  C2   C  CR5   0  -0.153  -4.9844   0.1786   0.0128
 EO4  C3   C  CR6   0  -0.129  -3.5480  -0.1080  -0.0330
 EO4  C4   C  CR6   0   0.395  -2.6065   0.9395   0.0897
 EO4  C5   C  CH3   0  -0.445  -2.2633   3.2684   0.4081
 EO4  C1   C  CR5   0   0.422  -5.9174  -0.1033  -0.9336
 EO4  C6   C  CR16  0  -0.558  -1.2451   0.6813   0.0525
 EO4  C7   C  CR56  0   0.119  -0.8056  -0.6328  -0.1258
 EO4  C8   C  CR56  0   0.347  -1.7506  -1.6654  -0.2615
 EO4  O1   O  O     0  -0.348  -7.1213   0.2593  -0.4861
 EO4  N2   N  N     0  -0.327   4.9496   2.5678   0.2220
 EO4  C9   C  CR56  0   0.482   0.2460  -2.6416  -0.3946
 EO4  N3   N  NR5   0  -0.359   3.6502   2.2344   0.1736
 EO4  C22  C  CR5   0   0.263  -5.7485   0.7414   1.0788
 EO4  N6   N  N     0  -0.187  -7.0117   0.7796   0.7727
 EO4  C    C  CH3   0  -0.756  -5.8288  -0.7048  -2.2827
 EO4  C21  C  CR16  0  -0.335  -3.1121  -1.4123  -0.2130
 EO4  N    N  NR15  0  -0.766  -1.0880  -2.8640  -0.4218
 EO4  N5   N  N     0  -0.466   1.1835  -3.5756  -0.5168
 EO4  C19  C  CR6   0   0.358   2.4207  -3.1091  -0.4554
 EO4  C20  C  CH3   0  -0.730   3.5388  -4.0895  -0.6127
 EO4  N4   N  N     0  -0.481   2.7761  -1.8322  -0.2898
 EO4  C11  C  CR6   0   0.477   1.8328  -0.9085  -0.1726
 EO4  C10  C  CR56  0  -0.128   0.4792  -1.2691  -0.2140
 EO4  O    O  O2    0  -0.468  -3.1335   2.1716   0.2243
 EO4  C12  C  CR5   0   0.675   3.4795   0.9008   0.0526
 EO4  C14  C  CR5   0   0.346   5.6112   1.4311   0.1315
 EO4  C13  C  CR15  0  -0.586   4.7364   0.3313   0.0218
 EO4  C15  C  CH1   0  -0.354   7.0834   1.4244   0.1499
 EO4  C17  C  CH2   0  -0.480   7.8497   0.4190  -0.6651
 EO4  C16  C  CH2   0  -0.480   7.8321   0.3066   0.8231
 EO4  H1   H  HCH3  0   0.229  -1.6532   3.1597   1.3091
 EO4  H2   H  HCH3  0   0.228  -1.6055   3.4171  -0.4529
 EO4  H3   H  HCH3  0   0.266  -2.8932   4.1473   0.5180
 EO4  H4   H  HNH1  0   0.435   1.4481   1.0562   0.0588
 EO4  H5   H  HCR6  0   0.238  -0.5383   1.4936   0.1469
 EO4  H6   H  HCH3  0   0.263  -4.8073   2.2037   2.3122
 EO4  H7   H  HCH3  0   0.258  -6.0794   1.2814   3.1167
 EO4  H8   H  HCH3  0   0.251  -4.5046   0.5433   2.7959
 EO4  H9   H  HCH3  0   0.270  -6.2351  -1.7175  -2.2921
 EO4  H10  H  HCH3  0   0.271  -6.3819  -0.1178  -3.0160
 EO4  H11  H  HCH3  0   0.262  -4.7892  -0.7583  -2.5982
 EO4  H12  H  HCR6  0   0.269  -3.8328  -2.2158  -0.2955
 EO4  H13  H  HNR5  0   0.415  -1.5188  -3.7668  -0.5424
 EO4  H14  H  HCH3  0   0.259   3.9170  -4.0630  -1.6371
 EO4  H15  H  HCH3  0   0.251   4.3700  -3.8385   0.0439
 EO4  H16  H  HCH3  0   0.248   3.2047  -5.1034  -0.4055
 EO4  H17  H  HCH3  0   0.262   2.0389   3.2715  -0.6875
 EO4  H18  H  HCH3  0   0.259   1.9637   3.0984   1.0844
 EO4  H19  H  HCH3  0   0.290   3.1141   4.2106   0.3478
 EO4  H20  H  HCR5  0   0.272   4.9760  -0.7117  -0.0687
 EO4  H21  H  HCH1  0   0.260   7.5223   2.4122   0.2306
 EO4  H22  H  HCH2  0   0.252   7.2805  -0.3030  -1.2379
 EO4  H23  H  HCH2  0   0.258   8.7593   0.7529  -1.1472
 EO4  H24  H  HCH2  0   0.258   8.7299   0.5631   1.3703
 EO4  H25  H  HCH2  0   0.252   7.2501  -0.4913   1.2674
 EO4  N1   N  NH1   0  -0.803   2.1991   0.3906  -0.0091
 EO4  C23  C  CH3   0  -0.741  -5.2630   1.2180   2.4002
 EO4  C18  C  CH3   0  -0.578   2.6269   3.2481   0.2309

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
 EO4  C    C1   single    1.480  0.020  1.480
 EO4  O1   C1   aromatic  1.335  0.020  1.335
 EO4  O1   N6   aromatic  1.366  0.020  1.366
 EO4  C1   C2   aromatic  1.358  0.020  1.358
 EO4  N6   C22  aromatic  1.300  0.020  1.300
 EO4  C2   C22  aromatic  1.427  0.020  1.427
 EO4  C2   C3   single    1.465  0.020  1.465
 EO4  C22  C23  single    1.486  0.020  1.486
 EO4  C16  C17  single    1.493  0.020  1.493
 EO4  C16  C15  single    1.504  0.020  1.504
 EO4  C3   C21  aromatic  1.387  0.020  1.387
 EO4  C3   C4   aromatic  1.414  0.020  1.414
 EO4  C17  C15  single    1.504  0.020  1.504
 EO4  C21  C8   aromatic  1.386  0.020  1.386
 EO4  C15  C14  single    1.472  0.020  1.472
 EO4  O    C4   single    1.347  0.020  1.347
 EO4  O    C5   single    1.412  0.020  1.412
 EO4  C4   C6   aromatic  1.386  0.020  1.386
 EO4  C8   N    aromatic  1.379  0.020  1.379
 EO4  C8   C7   aromatic  1.406  0.020  1.406
 EO4  C14  C13  aromatic  1.410  0.020  1.410
 EO4  C14  N2   aromatic  1.318  0.020  1.318
 EO4  C6   C7   aromatic  1.397  0.020  1.397
 EO4  N    C9   aromatic  1.353  0.020  1.353
 EO4  C7   C10  aromatic  1.437  0.020  1.437
 EO4  C13  C12  aromatic  1.380  0.020  1.380
 EO4  N2   N3   aromatic  1.342  0.020  1.342
 EO4  C9   C10  aromatic  1.404  0.020  1.404
 EO4  C9   N5   aromatic  1.329  0.020  1.329
 EO4  C10  C11  aromatic  1.401  0.020  1.401
 EO4  C12  N3   aromatic  1.350  0.020  1.350
 EO4  C12  N1   single    1.380  0.020  1.380
 EO4  N5   C19  aromatic  1.324  0.020  1.324
 EO4  N3   C18  single    1.442  0.020  1.442
 EO4  C11  N1   single    1.360  0.020  1.360
 EO4  C11  N4   aromatic  1.325  0.020  1.325
 EO4  C19  N4   aromatic  1.336  0.020  1.336
 EO4  C19  C20  single    1.495  0.020  1.495
 EO4  C5   H1   single    0.970  0.020  1.090
 EO4  C5   H2   single    0.970  0.020  1.090
 EO4  C5   H3   single    0.970  0.020  1.090
 EO4  N1   H4   single    0.860  0.020  1.020
 EO4  C6   H5   single    0.930  0.020  1.080
 EO4  C23  H6   single    0.970  0.020  1.090
 EO4  C23  H7   single    0.970  0.020  1.090
 EO4  C23  H8   single    0.970  0.020  1.090
 EO4  C    H9   single    0.970  0.020  1.090
 EO4  C    H10  single    0.970  0.020  1.090
 EO4  C    H11  single    0.970  0.020  1.090
 EO4  C21  H12  single    0.930  0.020  1.080
 EO4  N    H13  single    0.860  0.020  1.020
 EO4  C20  H14  single    0.970  0.020  1.090
 EO4  C20  H15  single    0.970  0.020  1.090
 EO4  C20  H16  single    0.970  0.020  1.090
 EO4  C18  H17  single    0.970  0.020  1.090
 EO4  C18  H18  single    0.970  0.020  1.090
 EO4  C18  H19  single    0.970  0.020  1.090
 EO4  C13  H20  single    0.930  0.020  1.080
 EO4  C15  H21  single    0.970  0.020  1.090
 EO4  C17  H22  single    0.970  0.020  1.090
 EO4  C17  H23  single    0.970  0.020  1.090
 EO4  C16  H24  single    0.970  0.020  1.090
 EO4  C16  H25  single    0.970  0.020  1.090

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
 EO4  C22  C2   C1   103.56  3.000
 EO4  C22  C2   C3   128.70  3.000
 EO4  C1   C2   C3   127.65  3.000
 EO4  C21  C3   C4   119.92  3.000
 EO4  C4   C3   C2   120.34  3.000
 EO4  C21  C3   C2   119.74  3.000
 EO4  O    C4   C6   123.87  3.000
 EO4  C6   C4   C3   120.91  3.000
 EO4  O    C4   C3   115.21  3.000
 EO4  H3   C5   H2   108.56  3.000
 EO4  H3   C5   H1   108.68  3.000
 EO4  H2   C5   H1   109.06  3.000
 EO4  H3   C5   O    106.51  3.000
 EO4  H2   C5   O    111.95  3.000
 EO4  H1   C5   O    111.95  3.000
 EO4  C    C1   O1   118.04  3.000
 EO4  O1   C1   C2   109.24  3.000
 EO4  C    C1   C2   132.72  3.000
 EO4  H5   C6   C7   120.82  3.000
 EO4  H5   C6   C4   120.00  3.000
 EO4  C7   C6   C4   119.18  3.000
 EO4  C10  C7   C8   105.65  3.000
 EO4  C10  C7   C6   134.90  3.000
 EO4  C8   C7   C6   119.45  3.000
 EO4  N    C8   C21  129.41  3.000
 EO4  N    C8   C7   109.07  3.000
 EO4  C21  C8   C7   121.52  3.000
 EO4  N6   O1   C1   109.87  3.000
 EO4  C14  N2   N3   105.62  3.000
 EO4  C10  C9   N5   125.57  3.000
 EO4  N5   C9   N    125.33  3.000
 EO4  C10  C9   N    109.10  3.000
 EO4  C18  N3   C12  127.48  3.000
 EO4  C18  N3   N2   120.74  3.000
 EO4  C12  N3   N2   111.78  3.000
 EO4  N6   C22  C23  121.14  3.000
 EO4  C23  C22  C2   128.00  3.000
 EO4  N6   C22  C2   110.84  3.000
 EO4  C22  N6   O1   106.48  3.000
 EO4  H11  C    H10  108.44  3.000
 EO4  H11  C    H9   107.92  3.000
 EO4  H10  C    H9   107.76  3.000
 EO4  H11  C    C1   109.98  3.000
 EO4  H10  C    C1   111.35  3.000
 EO4  H9   C    C1   111.27  3.000
 EO4  H12  C21  C8   121.06  3.000
 EO4  H12  C21  C3   119.91  3.000
 EO4  C8   C21  C3   119.02  3.000
 EO4  H13  N    C9   124.85  3.000
 EO4  H13  N    C8   125.96  3.000
 EO4  C9   N    C8   109.18  3.000
 EO4  C19  N5   C9   114.04  3.000
 EO4  N4   C19  C20  116.16  3.000
 EO4  C20  C19  N5   117.57  3.000
 EO4  N4   C19  N5   126.26  3.000
 EO4  H16  C20  H15  109.55  3.000
 EO4  H16  C20  H14  107.92  3.000
 EO4  H15  C20  H14  107.20  3.000
 EO4  H16  C20  C19  111.20  3.000
 EO4  H15  C20  C19  110.87  3.000
 EO4  H14  C20  C19  109.97  3.000
 EO4  C11  N4   C19  119.19  3.000
 EO4  C10  C11  N4   120.36  3.000
 EO4  N4   C11  N1   119.00  3.000
 EO4  C10  C11  N1   120.64  3.000
 EO4  C11  C10  C9   114.57  3.000
 EO4  C11  C10  C7   138.43  3.000
 EO4  C9   C10  C7   107.00  3.000
 EO4  C5   O    C4   118.84  3.000
 EO4  C13  C12  N3   107.12  3.000
 EO4  N3   C12  N1   119.13  3.000
 EO4  C13  C12  N1   133.75  3.000
 EO4  C15  C14  C13  128.17  3.000
 EO4  C13  C14  N2   111.51  3.000
 EO4  C15  C14  N2   120.32  3.000
 EO4  H20  C13  C14  128.75  3.000
 EO4  H20  C13  C12  127.28  3.000
 EO4  C14  C13  C12  103.97  3.000
 EO4  H21  C15  C16  116.25  3.000
 EO4  H21  C15  C17  116.31  3.000
 EO4  C16  C15  C17   59.49  3.000
 EO4  H21  C15  C14  113.68  3.000
 EO4  C17  C15  C14  120.38  3.000
 EO4  C16  C15  C14  120.44  3.000
 EO4  H23  C17  H22  114.32  3.000
 EO4  H23  C17  C16  118.51  3.000
 EO4  H22  C17  C16  118.09  3.000
 EO4  H23  C17  C15  117.60  3.000
 EO4  H22  C17  C15  117.67  3.000
 EO4  C16  C17  C15   60.26  3.000
 EO4  H25  C16  H24  114.39  3.000
 EO4  H25  C16  C17  118.10  3.000
 EO4  H24  C16  C17  118.46  3.000
 EO4  H25  C16  C15  117.62  3.000
 EO4  H24  C16  C15  117.58  3.000
 EO4  C17  C16  C15   60.25  3.000
 EO4  H4   N1   C12  116.44  3.000
 EO4  H4   N1   C11  116.06  3.000
 EO4  C12  N1   C11  127.50  3.000
 EO4  H8   C23  H7   108.62  3.000
 EO4  H8   C23  H6   107.36  3.000
 EO4  H7   C23  H6   108.32  3.000
 EO4  H8   C23  C22  110.59  3.000
 EO4  H7   C23  C22  111.05  3.000
 EO4  H6   C23  C22  110.79  3.000
 EO4  H19  C18  H18  108.08  3.000
 EO4  H19  C18  H17  108.29  3.000
 EO4  H18  C18  H17  109.50  3.000
 EO4  H19  C18  N3   108.02  3.000
 EO4  H18  C18  N3   111.48  3.000
 EO4  H17  C18  N3   111.36  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
 EO4  CONST_01  N6   O1   C1   C2     0.00   0.0  0
 EO4  CONST_02  O1   N6   C22  C2     0.00   0.0  0
 EO4  CONST_03  C8   C21  C3   C2   180.00   0.0  0
 EO4  CONST_04  C6   C4   C3   C2   180.00   0.0  0
 EO4  CONST_05  O1   C1   C2   C3   180.00   0.0  0
 EO4  CONST_06  N6   C22  C2   C3   180.00   0.0  0
 EO4  CONST_07  N    C8   C21  C3   180.00   0.0  0
 EO4  CONST_08  C7   C8   C21  C3     0.00   0.0  0
 EO4  CONST_09  C7   C6   C4   C3     0.00   0.0  0
 EO4  CONST_12  C8   C21  C3   C4     0.00   0.0  0
 EO4  CONST_13  C8   C7   C6   C4     0.00   0.0  0
 EO4  CONST_14  C10  C7   C6   C4   180.00   0.0  0
 EO4  CONST_15  C22  N6   O1   C1     0.00   0.0  0
 EO4  CONST_16  N6   C22  C2   C1     0.00   0.0  0
 EO4  CONST_18  C21  C3   C4   C6     0.00   0.0  0
 EO4  CONST_19  C21  C8   C7   C6     0.00   0.0  0
 EO4  CONST_20  N    C8   C7   C6   180.00   0.0  0
 EO4  CONST_21  C9   C10  C7   C6   180.00   0.0  0
 EO4  CONST_22  C11  C10  C7   C6     0.00   0.0  0
 EO4  CONST_23  C9   N    C8   C7     0.00   0.0  0
 EO4  CONST_24  N    C9   C10  C7     0.00   0.0  0
 EO4  CONST_25  N5   C9   C10  C7   180.00   0.0  0
 EO4  CONST_26  N4   C11  C10  C7   180.00   0.0  0
 EO4  CONST_27  C10  C9   N    C8     0.00   0.0  0
 EO4  CONST_28  N5   C9   N    C8   180.00   0.0  0
 EO4  CONST_29  C9   C10  C7   C8     0.00   0.0  0
 EO4  CONST_30  C11  C10  C7   C8   180.00   0.0  0
 EO4  CONST_31  C22  C2   C1   O1     0.00   0.0  0
 EO4  CONST_32  C12  C13  C14  N2     0.00   0.0  0
 EO4  CONST_33  C13  C12  N3   N2     0.00   0.0  0
 EO4  CONST_34  C21  C8   N    C9   180.00   0.0  0
 EO4  CONST_35  N4   C11  C10  C9     0.00   0.0  0
 EO4  CONST_36  N4   C19  N5   C9     0.00   0.0  0
 EO4  CONST_37  C13  C14  N2   N3     0.00   0.0  0
 EO4  CONST_38  C14  C13  C12  N3     0.00   0.0  0
 EO4  CONST_40  C10  C7   C8   C21  180.00   0.0  0
 EO4  CONST_41  C10  C7   C8   N      0.00   0.0  0
 EO4  CONST_42  C11  C10  C9   N    180.00   0.0  0
 EO4  CONST_43  C19  N5   C9   N    180.00   0.0  0
 EO4  CONST_44  C11  C10  C9   N5     0.00   0.0  0
 EO4  CONST_45  C11  N4   C19  N5     0.00   0.0  0
 EO4  CONST_46  C10  C9   N5   C19    0.00   0.0  0
 EO4  CONST_47  C10  C11  N4   C19    0.00   0.0  0
 EO4  CONST_48  C14  N2   N3   C12    0.00   0.0  0
 EO4  CONST_49  C15  C14  N2   N3   180.00   0.0  0
 EO4  CONST_50  C15  C14  C13  C12  180.00   0.0  0
 EO4  CONST_51  O    C4   C3   C2     0.00   0.0  0
 EO4  CONST_52  C    C1   C2   C3     0.00   0.0  0
 EO4  CONST_53  C23  C22  C2   C3     0.00   0.0  0
 EO4  CONST_54  C14  C13  C12  N1   180.00   0.0  0
 EO4  CONST_55  N2   N3   C12  N1   180.00   0.0  0
 EO4  CONST_56  C7   C10  C11  N1     0.00   0.0  0
 EO4  CONST_57  C9   C10  C11  N1   180.00   0.0  0
 EO4  CONST_58  C19  N4   C11  N1   180.00   0.0  0
 EO4  CONST_59  C23  C22  C2   C1   180.00   0.0  0
 EO4  CONST_60  O    C4   C6   C7   180.00   0.0  0
 EO4  CONST_61  C23  C22  N6   O1   180.00   0.0  0
 EO4  CONST_62  C20  C19  N5   C9   180.00   0.0  0
 EO4  CONST_63  C    C1   C2   C22  180.00   0.0  0
 EO4  CONST_64  C    C1   O1   N6   180.00   0.0  0
 EO4  CONST_65  O    C4   C3   C21  180.00   0.0  0
 EO4  CONST_66  C11  N4   C19  C20  180.00   0.0  0
 EO4  CONST_67  C14  N2   N3   C18  180.00   0.0  0
 EO4  CONST_68  C13  C12  N3   C18  180.00   0.0  0
 EO4  CONST_69  H12  C21  C3   C2     0.00   0.0  0
 EO4  CONST_70  H5   C6   C4   C3   180.00   0.0  0
 EO4  CONST_71  H13  N    C8   C7   180.00   0.0  0
 EO4  CONST_72  H20  C13  C14  N2   180.00   0.0  0
 EO4  Var_01    C16  C15  C14  N2   144.24  30.0  2
 EO4  Var_02    C17  C16  C15  C14  109.54  30.0  1
 EO4  Var_03    C11  N1   C12  N3   177.72  30.0  2
 EO4  Var_04    C12  N1   C11  N4     0.09  30.0  2
 EO4  Var_05    C6   C4   O    C5    -3.39  30.0  2
 EO4  Var_06    H9   C    C1   C2   107.70  30.0  2
 EO4  Var_07    H6   C23  C22  C2    78.57  30.0  2
 EO4  Var_08    H17  C18  N3   N2   116.78  30.0  2
 EO4  Var_09    H14  C20  C19  N5    99.02  30.0  2
 EO4  Var_10    H1   C5   O    C4   -59.92  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
 EO4  chir_01  C15  C16  C17  C14  both

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
 EO4  plan-1  C2   0.020
 EO4  plan-1  C3   0.020
 EO4  plan-1  C1   0.020
 EO4  plan-1  O1   0.020
 EO4  plan-1  C22  0.020
 EO4  plan-1  N6   0.020
 EO4  plan-1  C    0.020
 EO4  plan-1  C23  0.020
 EO4  plan-2  N2   0.020
 EO4  plan-2  N3   0.020
 EO4  plan-2  C12  0.020
 EO4  plan-2  C14  0.020
 EO4  plan-2  C13  0.020
 EO4  plan-2  C15  0.020
 EO4  plan-2  H20  0.020
 EO4  plan-2  N1   0.020
 EO4  plan-2  C18  0.020
 EO4  plan-3  C2   0.020
 EO4  plan-3  C3   0.020
 EO4  plan-3  C4   0.020
 EO4  plan-3  C6   0.020
 EO4  plan-3  C7   0.020
 EO4  plan-3  C8   0.020
 EO4  plan-3  C9   0.020
 EO4  plan-3  C21  0.020
 EO4  plan-3  N    0.020
 EO4  plan-3  N5   0.020
 EO4  plan-3  C19  0.020
 EO4  plan-3  C20  0.020
 EO4  plan-3  N4   0.020
 EO4  plan-3  C11  0.020
 EO4  plan-3  C10  0.020
 EO4  plan-3  O    0.020
 EO4  plan-3  H5   0.020
 EO4  plan-3  H12  0.020
 EO4  plan-3  H13  0.020
 EO4  plan-3  N1   0.020

