# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:28:15 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)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
 EO1  EO1  7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine  ligand  57  34  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EO1
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
 EO1  C1   C  CR5   0   0.423   5.8364   0.3444  -0.9541
 EO1  C2   C  CR5   0  -0.156   4.8799   0.4874  -0.0010
 EO1  C3   C  CR6   0  -0.129   3.4935   0.0125  -0.0363
 EO1  C4   C  CR6   0   0.393   2.4244   0.9348   0.0362
 EO1  C5   C  CH3   0  -0.446   1.7812   3.2191   0.1779
 EO1  C6   C  CR16  0  -0.571   1.1076   0.5037   0.0149
 EO1  C15  C  CR56  0  -0.177  -3.9621   1.5533   0.0976
 EO1  C17  C  CR16  0  -0.275  -4.0510   3.9313   0.0019
 EO1  C18  C  CR16  0  -0.261  -5.4550   3.8755   0.1243
 EO1  C22  C  CR16  0  -0.333   3.2282  -1.3432  -0.1584
 EO1  C23  C  CR5   0   0.264   5.5618   1.1550   1.0605
 EO1  C24  C  CH3   0  -0.746   5.0206   1.5528   2.3857
 EO1  N6   N  N     0  -0.187   6.8035   1.3767   0.7460
 EO1  O1   O  O     0  -0.349   6.9795   0.8761  -0.5134
 EO1  C    C  CH3   0  -0.754   5.8255  -0.2489  -2.3096
 EO1  C8   C  CR56  0   0.344   1.9100  -1.7693  -0.1962
 EO1  N    N  NR15  0  -0.766   1.4090  -3.0483  -0.3117
 EO1  C9   C  CR56  0   0.481   0.0569  -2.9990  -0.2913
 EO1  N5   N  N     0  -0.468  -0.7507  -4.0504  -0.3881
 EO1  C20  C  CR6   0   0.347  -2.0380  -3.7441  -0.3385
 EO1  C21  C  CH3   0  -0.730  -3.0194  -4.8702  -0.4199
 EO1  N4   N  N     0  -0.458  -2.5592  -2.5227  -0.1985
 EO1  C11  C  CR6   0   0.456  -1.7447  -1.4807  -0.1034
 EO1  C10  C  CR56  0  -0.136  -0.3532  -1.6643  -0.1548
 EO1  C7   C  CR56  0   0.113   0.8386  -0.8632  -0.0986
 EO1  O    O  O2    0  -0.470   2.7878   2.2307   0.1082
 EO1  N1   N  NH1   0  -0.772  -2.2635  -0.2343   0.0420
 EO1  C12  C  CR5   0   0.473  -3.5802   0.1789   0.1207
 EO1  C16  C  CR16  0  -0.310  -3.2972   2.7799  -0.0128
 EO1  C19  C  CR16  0  -0.309  -6.1311   2.6818   0.2343
 EO1  C14  C  CR56  0   0.474  -5.3602   1.5118   0.2244
 EO1  N3   N  NR5   0  -0.401  -5.6992   0.2078   0.3220
 EO1  N2   N  N     0  -0.266  -4.6227  -0.5983   0.2497
 EO1  C13  C  CH3   0  -0.519  -7.0178  -0.3651   0.3635
 EO1  H1   H  HCH3  0   0.229   1.1492   3.2212  -0.7147
 EO1  H2   H  HCH3  0   0.229   1.1495   3.1015   1.0627
 EO1  H3   H  HCH3  0   0.265   2.2932   4.1759   0.2418
 EO1  H4   H  HCR6  0   0.251   0.3045   1.2244   0.0687
 EO1  H5   H  HCR6  0   0.259  -3.5657   4.8940  -0.0854
 EO1  H6   H  HCR6  0   0.262  -6.0176   4.8000   0.1301
 EO1  H7   H  HCR6  0   0.269   4.0447  -2.0524  -0.2082
 EO1  H8   H  HCH3  0   0.253   4.5110   0.7129   2.8578
 EO1  H9   H  HCH3  0   0.258   5.8159   1.8922   3.0465
 EO1  H10  H  HCH3  0   0.262   4.2936   2.3565   2.2791
 EO1  H11  H  HCH3  0   0.271   6.1833   0.4638  -3.0533
 EO1  H12  H  HCH3  0   0.270   6.4636  -1.1322  -2.3618
 EO1  H13  H  HCH3  0   0.262   4.8142  -0.5445  -2.5787
 EO1  H14  H  HNR5  0   0.414   1.9550  -3.8890  -0.4113
 EO1  H15  H  HCH3  0   0.257  -3.4203  -5.0893   0.5721
 EO1  H16  H  HCH3  0   0.250  -3.8630  -4.6028  -1.0544
 EO1  H17  H  HCH3  0   0.245  -2.5523  -5.7745  -0.8024
 EO1  H18  H  HNH1  0   0.430  -1.5975   0.5168   0.0879
 EO1  H19  H  HCR6  0   0.238  -2.2196   2.8364  -0.1106
 EO1  H20  H  HCR6  0   0.274  -7.2090   2.6552   0.3221
 EO1  H21  H  HCH3  0   0.251  -7.3575  -0.6661  -0.6283
 EO1  H22  H  HCH3  0   0.262  -7.0154  -1.2340   1.0174
 EO1  H23  H  HCH3  0   0.256  -7.7150   0.3660   0.7650

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
 EO1  O1   N6   aromatic  1.367  0.020  1.367
 EO1  O1   C1   aromatic  1.335  0.020  1.335
 EO1  N6   C23  aromatic  1.300  0.020  1.300
 EO1  C    C1   single    1.480  0.020  1.480
 EO1  C1   C2   aromatic  1.358  0.020  1.358
 EO1  C23  C24  single    1.486  0.020  1.486
 EO1  C23  C2   aromatic  1.427  0.020  1.427
 EO1  C2   C3   single    1.466  0.020  1.466
 EO1  C22  C3   aromatic  1.387  0.020  1.387
 EO1  C22  C8   aromatic  1.386  0.020  1.386
 EO1  N    C8   aromatic  1.378  0.020  1.378
 EO1  N    C9   aromatic  1.353  0.020  1.353
 EO1  C3   C4   aromatic  1.414  0.020  1.414
 EO1  C8   C7   aromatic  1.407  0.020  1.407
 EO1  N5   C9   aromatic  1.329  0.020  1.329
 EO1  N5   C20  aromatic  1.324  0.020  1.324
 EO1  C9   C10  aromatic  1.403  0.020  1.403
 EO1  C4   O    single    1.348  0.020  1.348
 EO1  C4   C6   aromatic  1.386  0.020  1.386
 EO1  C7   C10  aromatic  1.437  0.020  1.437
 EO1  C7   C6   aromatic  1.398  0.020  1.398
 EO1  O    C5   single    1.412  0.020  1.412
 EO1  C10  C11  aromatic  1.405  0.020  1.405
 EO1  C20  C21  single    1.496  0.020  1.496
 EO1  C20  N4   aromatic  1.335  0.020  1.335
 EO1  N4   C11  aromatic  1.326  0.020  1.326
 EO1  C11  N1   single    1.358  0.020  1.358
 EO1  N1   C12  single    1.382  0.020  1.382
 EO1  C16  C15  aromatic  1.400  0.020  1.400
 EO1  C16  C17  aromatic  1.376  0.020  1.376
 EO1  C12  C15  aromatic  1.427  0.020  1.427
 EO1  C12  N2   aromatic  1.307  0.020  1.307
 EO1  C15  C14  aromatic  1.404  0.020  1.404
 EO1  C17  C18  aromatic  1.410  0.020  1.410
 EO1  N2   N3   aromatic  1.347  0.020  1.347
 EO1  C14  N3   aromatic  1.351  0.020  1.351
 EO1  C14  C19  aromatic  1.401  0.020  1.401
 EO1  N3   C13  single    1.438  0.020  1.438
 EO1  C18  C19  aromatic  1.376  0.020  1.376
 EO1  C5   H1   single    0.970  0.020  1.090
 EO1  C5   H2   single    0.970  0.020  1.090
 EO1  C5   H3   single    0.970  0.020  1.090
 EO1  C6   H4   single    0.930  0.020  1.080
 EO1  C17  H5   single    0.930  0.020  1.080
 EO1  C18  H6   single    0.930  0.020  1.080
 EO1  C22  H7   single    0.930  0.020  1.080
 EO1  C24  H8   single    0.970  0.020  1.090
 EO1  C24  H9   single    0.970  0.020  1.090
 EO1  C24  H10  single    0.970  0.020  1.090
 EO1  C    H11  single    0.970  0.020  1.090
 EO1  C    H12  single    0.970  0.020  1.090
 EO1  C    H13  single    0.970  0.020  1.090
 EO1  N    H14  single    0.860  0.020  1.020
 EO1  C21  H15  single    0.970  0.020  1.090
 EO1  C21  H16  single    0.970  0.020  1.090
 EO1  C21  H17  single    0.970  0.020  1.090
 EO1  N1   H18  single    0.860  0.020  1.020
 EO1  C16  H19  single    0.930  0.020  1.080
 EO1  C19  H20  single    0.930  0.020  1.080
 EO1  C13  H21  single    0.970  0.020  1.090
 EO1  C13  H22  single    0.970  0.020  1.090
 EO1  C13  H23  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
 EO1  C    C1   O1   117.92  3.000
 EO1  C    C1   C2   132.85  3.000
 EO1  O1   C1   C2   109.23  3.000
 EO1  C23  C2   C3   128.41  3.000
 EO1  C3   C2   C1   127.97  3.000
 EO1  C23  C2   C1   103.57  3.000
 EO1  C22  C3   C4   119.84  3.000
 EO1  C4   C3   C2   120.17  3.000
 EO1  C22  C3   C2   119.98  3.000
 EO1  O    C4   C6   123.78  3.000
 EO1  C6   C4   C3   120.99  3.000
 EO1  O    C4   C3   115.22  3.000
 EO1  H3   C5   H2   108.62  3.000
 EO1  H3   C5   H1   108.57  3.000
 EO1  H2   C5   H1   109.07  3.000
 EO1  H3   C5   O    106.45  3.000
 EO1  H2   C5   O    112.11  3.000
 EO1  H1   C5   O    111.89  3.000
 EO1  H4   C6   C7   120.89  3.000
 EO1  H4   C6   C4   119.88  3.000
 EO1  C7   C6   C4   119.23  3.000
 EO1  C14  C15  C16  120.39  3.000
 EO1  C14  C15  C12  103.68  3.000
 EO1  C16  C15  C12  135.92  3.000
 EO1  H5   C17  C16  119.87  3.000
 EO1  H5   C17  C18  119.26  3.000
 EO1  C16  C17  C18  120.86  3.000
 EO1  H6   C18  C19  119.02  3.000
 EO1  H6   C18  C17  118.95  3.000
 EO1  C19  C18  C17  122.03  3.000
 EO1  H7   C22  C8   120.97  3.000
 EO1  H7   C22  C3   120.02  3.000
 EO1  C8   C22  C3   119.00  3.000
 EO1  N6   C23  C24  121.20  3.000
 EO1  C24  C23  C2   127.92  3.000
 EO1  N6   C23  C2   110.87  3.000
 EO1  H10  C24  H9   108.49  3.000
 EO1  H10  C24  H8   107.39  3.000
 EO1  H9   C24  H8   108.60  3.000
 EO1  H10  C24  C23  110.70  3.000
 EO1  H9   C24  C23  111.04  3.000
 EO1  H8   C24  C23  110.51  3.000
 EO1  O1   N6   C23  106.47  3.000
 EO1  N6   O1   C1   109.86  3.000
 EO1  H13  C    H12  108.18  3.000
 EO1  H13  C    H11  108.30  3.000
 EO1  H12  C    H11  107.74  3.000
 EO1  H13  C    C1   110.03  3.000
 EO1  H12  C    C1   111.36  3.000
 EO1  H11  C    C1   111.12  3.000
 EO1  C7   C8   N    109.07  3.000
 EO1  C7   C8   C22  121.64  3.000
 EO1  N    C8   C22  129.29  3.000
 EO1  H14  N    C9   125.00  3.000
 EO1  H14  N    C8   125.84  3.000
 EO1  C9   N    C8   109.15  3.000
 EO1  C10  C9   N5   125.58  3.000
 EO1  C10  C9   N    109.16  3.000
 EO1  N5   C9   N    125.26  3.000
 EO1  C20  N5   C9   113.89  3.000
 EO1  N4   C20  C21  115.99  3.000
 EO1  N4   C20  N5   126.51  3.000
 EO1  C21  C20  N5   117.49  3.000
 EO1  H17  C21  H16  109.39  3.000
 EO1  H17  C21  H15  108.08  3.000
 EO1  H16  C21  H15  107.10  3.000
 EO1  H17  C21  C20  111.31  3.000
 EO1  H16  C21  C20  110.80  3.000
 EO1  H15  C21  C20  110.03  3.000
 EO1  C11  N4   C20  119.11  3.000
 EO1  N1   C11  C10  120.16  3.000
 EO1  N1   C11  N4   119.63  3.000
 EO1  C10  C11  N4   120.21  3.000
 EO1  C7   C10  C11  138.36  3.000
 EO1  C11  C10  C9   114.68  3.000
 EO1  C7   C10  C9   106.96  3.000
 EO1  C10  C7   C8   105.65  3.000
 EO1  C10  C7   C6   135.06  3.000
 EO1  C8   C7   C6   119.28  3.000
 EO1  C5   O    C4   118.90  3.000
 EO1  H18  N1   C12  113.92  3.000
 EO1  H18  N1   C11  115.96  3.000
 EO1  C12  N1   C11  130.12  3.000
 EO1  N2   C12  N1   126.00  3.000
 EO1  N2   C12  C15  111.16  3.000
 EO1  N1   C12  C15  122.82  3.000
 EO1  H19  C16  C17  120.13  3.000
 EO1  H19  C16  C15  121.69  3.000
 EO1  C17  C16  C15  118.18  3.000
 EO1  H20  C19  C14  121.89  3.000
 EO1  H20  C19  C18  121.15  3.000
 EO1  C14  C19  C18  116.96  3.000
 EO1  N3   C14  C19  131.87  3.000
 EO1  C19  C14  C15  121.58  3.000
 EO1  N3   C14  C15  106.55  3.000
 EO1  C13  N3   N2   119.73  3.000
 EO1  C13  N3   C14  128.07  3.000
 EO1  N2   N3   C14  111.92  3.000
 EO1  N3   N2   C12  106.68  3.000
 EO1  H23  C13  H22  108.47  3.000
 EO1  H23  C13  H21  108.77  3.000
 EO1  H22  C13  H21  109.09  3.000
 EO1  H23  C13  N3   109.31  3.000
 EO1  H22  C13  N3   109.48  3.000
 EO1  H21  C13  N3   111.66  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
 EO1  CONST_01  C23  N6   O1   C1      0.00   0.0  0
 EO1  CONST_02  N6   C23  C2   C1      0.00   0.0  0
 EO1  CONST_05  N6   O1   C1   C2      0.00   0.0  0
 EO1  CONST_06  O1   N6   C23  C2      0.00   0.0  0
 EO1  CONST_07  C8   C22  C3   C2    180.00   0.0  0
 EO1  CONST_08  C6   C4   C3   C2    180.00   0.0  0
 EO1  CONST_09  O1   C1   C2   C3    180.00   0.0  0
 EO1  CONST_10  N6   C23  C2   C3    180.00   0.0  0
 EO1  CONST_11  N    C8   C22  C3    180.00   0.0  0
 EO1  CONST_12  C7   C8   C22  C3      0.00   0.0  0
 EO1  CONST_13  C7   C6   C4   C3      0.00   0.0  0
 EO1  CONST_15  C8   C22  C3   C4      0.00   0.0  0
 EO1  CONST_16  C8   C7   C6   C4      0.00   0.0  0
 EO1  CONST_17  C10  C7   C6   C4    180.00   0.0  0
 EO1  CONST_18  C22  C3   C4   C6      0.00   0.0  0
 EO1  CONST_19  C22  C8   C7   C6      0.00   0.0  0
 EO1  CONST_20  N    C8   C7   C6    180.00   0.0  0
 EO1  CONST_21  C9   C10  C7   C6    180.00   0.0  0
 EO1  CONST_22  C11  C10  C7   C6      0.00   0.0  0
 EO1  CONST_23  C18  C17  C16  C15     0.00   0.0  0
 EO1  CONST_24  N3   N2   C12  C15     0.00   0.0  0
 EO1  CONST_25  N2   N3   C14  C15     0.00   0.0  0
 EO1  CONST_26  C18  C19  C14  C15     0.00   0.0  0
 EO1  CONST_27  C12  C15  C16  C17   180.00   0.0  0
 EO1  CONST_28  C14  C15  C16  C17     0.00   0.0  0
 EO1  CONST_29  C14  C19  C18  C17     0.00   0.0  0
 EO1  CONST_30  N3   C14  C19  C18   180.00   0.0  0
 EO1  CONST_32  C9   N    C8   C22   180.00   0.0  0
 EO1  CONST_33  C10  C7   C8   C22   180.00   0.0  0
 EO1  CONST_34  O1   C1   C2   C23     0.00   0.0  0
 EO1  CONST_35  N5   C9   N    C8    180.00   0.0  0
 EO1  CONST_36  C10  C9   N    C8      0.00   0.0  0
 EO1  CONST_37  C9   C10  C7   C8      0.00   0.0  0
 EO1  CONST_38  C11  C10  C7   C8    180.00   0.0  0
 EO1  CONST_39  C10  C7   C8   N       0.00   0.0  0
 EO1  CONST_40  C20  N5   C9   N     180.00   0.0  0
 EO1  CONST_41  C7   C10  C9   N       0.00   0.0  0
 EO1  CONST_42  C11  C10  C9   N     180.00   0.0  0
 EO1  CONST_43  C7   C8   N    C9      0.00   0.0  0
 EO1  CONST_44  N4   C20  N5   C9      0.00   0.0  0
 EO1  CONST_45  N4   C11  C10  C9      0.00   0.0  0
 EO1  CONST_46  C7   C10  C9   N5    180.00   0.0  0
 EO1  CONST_47  C11  C10  C9   N5      0.00   0.0  0
 EO1  CONST_48  C11  N4   C20  N5      0.00   0.0  0
 EO1  CONST_49  C10  C9   N5   C20     0.00   0.0  0
 EO1  CONST_50  C10  C11  N4   C20     0.00   0.0  0
 EO1  CONST_51  C7   C10  C11  N4    180.00   0.0  0
 EO1  CONST_52  N3   C14  C15  C12     0.00   0.0  0
 EO1  CONST_53  C19  C14  C15  C12   180.00   0.0  0
 EO1  CONST_54  C14  N3   N2   C12     0.00   0.0  0
 EO1  CONST_55  N2   C12  C15  C16   180.00   0.0  0
 EO1  CONST_56  N3   C14  C15  C16   180.00   0.0  0
 EO1  CONST_57  C19  C14  C15  C16     0.00   0.0  0
 EO1  CONST_58  C19  C18  C17  C16     0.00   0.0  0
 EO1  CONST_59  N2   N3   C14  C19   180.00   0.0  0
 EO1  CONST_60  N2   C12  C15  C14     0.00   0.0  0
 EO1  CONST_61  C24  C23  C2   C1    180.00   0.0  0
 EO1  CONST_62  O    C4   C3   C2      0.00   0.0  0
 EO1  CONST_63  C    C1   C2   C3      0.00   0.0  0
 EO1  CONST_64  C24  C23  C2   C3      0.00   0.0  0
 EO1  CONST_65  C13  N3   C14  C15   180.00   0.0  0
 EO1  CONST_66  O    C4   C3   C22   180.00   0.0  0
 EO1  CONST_67  C    C1   C2   C23   180.00   0.0  0
 EO1  CONST_68  O1   N6   C23  C24   180.00   0.0  0
 EO1  CONST_69  C    C1   O1   N6    180.00   0.0  0
 EO1  CONST_70  C21  C20  N5   C9    180.00   0.0  0
 EO1  CONST_71  N1   C11  C10  C9    180.00   0.0  0
 EO1  CONST_72  N1   C11  N4   C20   180.00   0.0  0
 EO1  CONST_73  C11  N4   C20  C21   180.00   0.0  0
 EO1  CONST_74  N1   C11  C10  C7      0.00   0.0  0
 EO1  CONST_75  O    C4   C6   C7    180.00   0.0  0
 EO1  CONST_76  C16  C15  C12  N1      0.00   0.0  0
 EO1  CONST_77  C14  C15  C12  N1    180.00   0.0  0
 EO1  CONST_78  N3   N2   C12  N1    180.00   0.0  0
 EO1  CONST_79  C13  N3   N2   C12   180.00   0.0  0
 EO1  CONST_80  C13  N3   C14  C19     0.00   0.0  0
 EO1  CONST_81  H7   C22  C3   C2      0.00   0.0  0
 EO1  CONST_82  H4   C6   C4   C3    180.00   0.0  0
 EO1  CONST_83  H5   C17  C16  C15   180.00   0.0  0
 EO1  CONST_84  H20  C19  C14  C15   180.00   0.0  0
 EO1  CONST_85  H19  C16  C17  C18   180.00   0.0  0
 EO1  CONST_86  H14  N    C8   C22     0.00   0.0  0
 EO1  CONST_87  H6   C18  C17  C16   180.00   0.0  0
 EO1  Var_01    C11  N1   C12  C15  -171.50  30.0  2
 EO1  Var_02    C12  N1   C11  N4      0.34  30.0  2
 EO1  Var_03    C6   C4   O    C5      0.55  30.0  2
 EO1  Var_04    H11  C    C1   C2    125.39  30.0  2
 EO1  Var_05    H8   C24  C23  C2     49.80  30.0  2
 EO1  Var_06    H15  C21  C20  N5    102.92  30.0  2
 EO1  Var_07    H21  C13  N3   C14    94.01  30.0  2
 EO1  Var_08    H1   C5   O    C4    -62.29  30.0  3

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
 EO1  plan-1  C1   0.020
 EO1  plan-1  C2   0.020
 EO1  plan-1  C3   0.020
 EO1  plan-1  C23  0.020
 EO1  plan-1  C24  0.020
 EO1  plan-1  N6   0.020
 EO1  plan-1  O1   0.020
 EO1  plan-1  C    0.020
 EO1  plan-2  C15  0.020
 EO1  plan-2  C17  0.020
 EO1  plan-2  C18  0.020
 EO1  plan-2  N1   0.020
 EO1  plan-2  C12  0.020
 EO1  plan-2  C16  0.020
 EO1  plan-2  C19  0.020
 EO1  plan-2  C14  0.020
 EO1  plan-2  N3   0.020
 EO1  plan-2  N2   0.020
 EO1  plan-2  C13  0.020
 EO1  plan-2  H5   0.020
 EO1  plan-2  H6   0.020
 EO1  plan-2  H19  0.020
 EO1  plan-2  H20  0.020
 EO1  plan-3  C2   0.020
 EO1  plan-3  C3   0.020
 EO1  plan-3  C4   0.020
 EO1  plan-3  C6   0.020
 EO1  plan-3  C22  0.020
 EO1  plan-3  C8   0.020
 EO1  plan-3  N    0.020
 EO1  plan-3  C9   0.020
 EO1  plan-3  N5   0.020
 EO1  plan-3  C20  0.020
 EO1  plan-3  C21  0.020
 EO1  plan-3  N4   0.020
 EO1  plan-3  C11  0.020
 EO1  plan-3  C10  0.020
 EO1  plan-3  C7   0.020
 EO1  plan-3  O    0.020
 EO1  plan-3  N1   0.020
 EO1  plan-3  H4   0.020
 EO1  plan-3  H7   0.020
 EO1  plan-3  H14  0.020

