# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 13:52:09 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc2ccc(F)cc2
#
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
 5E9  5E9  'ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate'  ligand  71  35  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5E9
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
 5E9  C2   C  CH1   0  -0.391   1.8418   1.0088  -0.0391
 5E9  C3   C  CH2   0  -0.495   2.7003   1.2301  -1.2902
 5E9  C4   C  CR6   0   0.113   4.1434   1.4884  -0.9539
 5E9  C5   C  CR16  0  -0.288   4.5247   2.6685  -0.3160
 5E9  C6   C  CR16  0  -0.394   5.8474   2.9152   0.0181
 5E9  C7   C  CR6   0   0.507   6.7967   1.9603  -0.2950
 5E9  C8   C  CR16  0  -0.394   6.4651   0.7813  -0.9300
 5E9  O1   O  O     0  -0.482  -4.6877   0.1305  -1.0290
 5E9  N1   N  NH1   0  -0.618  -4.3190  -1.9630  -1.8680
 5E9  N2   N  NH2   0  -0.777   0.9799  -3.2886   1.7083
 5E9  N    N  NH1   0  -0.650  -0.4554   0.6791   0.6512
 5E9  C    C  C     0   0.402   1.9382  -1.5429   0.2878
 5E9  O    O  O     0  -0.394   1.3890  -1.7085  -0.7786
 5E9  O3   O  O     0  -0.455  -3.4789   2.9635  -0.2413
 5E9  C16  C  C     0   0.578  -4.1152   2.5409   0.6928
 5E9  O2   O  O2    0  -0.461  -5.4111   2.7610   0.8650
 5E9  C18  C  CH2   0  -0.179  -6.1165   3.4637  -0.1677
 5E9  C19  C  CH3   0  -0.689  -7.5444   3.6429   0.2880
 5E9  C14  C  C1    0  -0.158  -2.5839   0.8738   1.7427
 5E9  C10  C  CH1   0  -0.154  -1.8731   0.3949   0.5120
 5E9  C11  C  CH2   0  -0.429  -2.0772  -1.1168   0.3383
 5E9  C12  C  CH1   0  -0.402  -3.5312  -1.5958   0.2756
 5E9  C26  C  CH2   0  -0.467  -3.6147  -3.1039   0.0237
 5E9  C25  C  CH2   0  -0.259  -3.7143  -3.2248  -1.5002
 5E9  C13  C  C     0   0.547  -4.2569  -1.0078  -0.9261
 5E9  C17  C  C     0   0.599   0.3595   0.9150  -0.3976
 5E9  O4   O  O     0  -0.487  -0.0605   1.0776  -1.5310
 5E9  C21  C  CH2   0  -0.610   2.3028  -0.1804   0.8070
 5E9  C20  C  CH1   0  -0.162   2.2277  -2.7234   1.2162
 5E9  C22  C  CH1   0  -0.235   3.0820  -3.7858   0.5152
 5E9  C24  C  CH3   0  -0.673   4.3938  -3.1846   0.0180
 5E9  C23  C  CH3   0  -0.648   3.3572  -4.9657   1.4395
 5E9  C9   C  CR16  0  -0.303   5.1328   0.5578  -1.2554
 5E9  F1   F  F     0  -0.318   8.0819   2.1921   0.0246
 5E9  H1   H  HCH1  0   0.294   1.9440   1.8949   0.5990
 5E9  H2   H  HCH2  0   0.256   2.6240   0.3682  -1.9532
 5E9  H3   H  HCH2  0   0.260   2.2997   2.0836  -1.8397
 5E9  H4   H  HCR6  0   0.260   3.7775   3.4165  -0.0777
 5E9  H5   H  HCR6  0   0.278   6.1356   3.8353   0.5095
 5E9  H6   H  HCR6  0   0.278   7.2267   0.0507  -1.1698
 5E9  H7   H  HNH1  0   0.396  -4.6744  -1.7786  -2.7935
 5E9  H8   H  HNH2  0   0.355   0.4443  -2.5995   2.2221
 5E9  H9   H  HNH2  0   0.344   0.4040  -3.5948   0.9326
 5E9  H11  H  HNH1  0   0.396  -0.0492   0.5591   1.5655
 5E9  H12  H  HCH2  0   0.233  -5.6429   4.4299  -0.3528
 5E9  H13  H  HCH2  0   0.234  -6.0707   2.8843  -1.0921
 5E9  H14  H  HCH3  0   0.236  -8.0307   2.6853   0.4743
 5E9  H15  H  HCH3  0   0.235  -7.6037   4.2457   1.1944
 5E9  H16  H  HCH3  0   0.239  -8.1068   4.1559  -0.4916
 5E9  H17  H  H     0   0.280  -4.0379   1.9293   2.7915
 5E9  H19  H  H     0   0.275  -2.2903   0.3765   2.6646
 5E9  H21  H  HCH1  0   0.281  -2.2304   0.9234  -0.3661
 5E9  H22  H  HCH2  0   0.256  -1.5371  -1.4308  -0.5596
 5E9  H23  H  HCH2  0   0.230  -1.5999  -1.6282   1.1806
 5E9  H24  H  HCH1  0   0.279  -4.0480  -1.3047   1.1921
 5E9  H25  H  HCH2  0   0.251  -2.7630  -3.6519   0.4270
 5E9  H26  H  HCH2  0   0.259  -4.5165  -3.5091   0.4840
 5E9  H27  H  HCH2  0   0.254  -4.3373  -4.0631  -1.8109
 5E9  H28  H  HCH2  0   0.236  -2.7346  -3.3491  -1.9708
 5E9  H29  H  HCH2  0   0.302   3.3929  -0.1564   0.9282
 5E9  H30  H  HCH2  0   0.289   1.9448  -0.1073   1.8400
 5E9  H31  H  HCH1  0   0.243   2.7851  -2.3583   2.0861
 5E9  H32  H  HCH1  0   0.224   2.5184  -4.1461  -0.3533
 5E9  H33  H  HCH3  0   0.222   4.9672  -2.7538   0.8424
 5E9  H34  H  HCH3  0   0.240   5.0138  -3.9499  -0.4500
 5E9  H35  H  HCH3  0   0.230   4.2408  -2.4008  -0.7254
 5E9  H36  H  HCH3  0   0.233   2.4376  -5.4342   1.7848
 5E9  H37  H  HCH3  0   0.226   3.9509  -5.7220   0.9239
 5E9  H38  H  HCH3  0   0.212   3.9218  -4.6474   2.3195
 5E9  H39  H  HCR6  0   0.260   4.8647  -0.3615  -1.7624
 5E9  C15  C  C1    0  -0.353  -3.5678   1.7643   1.8287

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
 5E9  C19  C18  single    1.509  0.020  1.509
 5E9  O3   C16  double    1.207  0.020  1.207
 5E9  C18  O2   single    1.435  0.020  1.435
 5E9  C16  C15  single    1.481  0.020  1.481
 5E9  C16  O2   single    1.326  0.020  1.326
 5E9  C15  C14  double    1.330  0.020  1.330
 5E9  C14  C10  single    1.500  0.020  1.500
 5E9  C10  C11  single    1.535  0.020  1.535
 5E9  C10  N    single    1.453  0.020  1.453
 5E9  C11  C12  single    1.532  0.020  1.532
 5E9  O1   C13  double    1.221  0.020  1.221
 5E9  N    C17  single    1.349  0.020  1.349
 5E9  C13  C12  single    1.522  0.020  1.522
 5E9  C13  N1   single    1.343  0.020  1.343
 5E9  C26  C12  single    1.531  0.020  1.531
 5E9  C26  C25  single    1.532  0.020  1.532
 5E9  N1   C25  single    1.447  0.020  1.447
 5E9  O4   C17  double    1.220  0.020  1.220
 5E9  C17  C2   single    1.528  0.020  1.528
 5E9  C3   C2   single    1.533  0.020  1.533
 5E9  C3   C4   single    1.504  0.020  1.504
 5E9  C2   C21  single    1.531  0.020  1.531
 5E9  C4   C9   aromatic  1.391  0.020  1.391
 5E9  C4   C5   aromatic  1.395  0.020  1.395
 5E9  C9   C8   aromatic  1.390  0.020  1.390
 5E9  O    C    double    1.211  0.020  1.211
 5E9  C5   C6   aromatic  1.386  0.020  1.386
 5E9  C21  C    single    1.503  0.020  1.503
 5E9  C8   C7   aromatic  1.380  0.020  1.380
 5E9  C24  C22  single    1.526  0.020  1.526
 5E9  C    C20  single    1.529  0.020  1.529
 5E9  C6   C7   aromatic  1.382  0.020  1.382
 5E9  C7   F1   single    1.344  0.020  1.344
 5E9  C22  C20  single    1.533  0.020  1.533
 5E9  C22  C23  single    1.524  0.020  1.524
 5E9  C20  N2   single    1.456  0.020  1.456
 5E9  C2   H1   single    0.970  0.020  1.090
 5E9  C3   H2   single    0.970  0.020  1.090
 5E9  C3   H3   single    0.970  0.020  1.090
 5E9  C5   H4   single    0.930  0.020  1.080
 5E9  C6   H5   single    0.930  0.020  1.080
 5E9  C8   H6   single    0.930  0.020  1.080
 5E9  N1   H7   single    0.860  0.020  1.020
 5E9  N2   H8   single    0.890  0.020  1.040
 5E9  N2   H9   single    0.890  0.020  1.040
 5E9  N    H11  single    0.860  0.020  1.020
 5E9  C18  H12  single    0.970  0.020  1.090
 5E9  C18  H13  single    0.970  0.020  1.090
 5E9  C19  H14  single    0.970  0.020  1.090
 5E9  C19  H15  single    0.970  0.020  1.090
 5E9  C19  H16  single    0.970  0.020  1.090
 5E9  C15  H17  single    0.930  0.020  1.080
 5E9  C14  H19  single    0.930  0.020  1.080
 5E9  C10  H21  single    0.970  0.020  1.090
 5E9  C11  H22  single    0.970  0.020  1.090
 5E9  C11  H23  single    0.970  0.020  1.090
 5E9  C12  H24  single    0.970  0.020  1.090
 5E9  C26  H25  single    0.970  0.020  1.090
 5E9  C26  H26  single    0.970  0.020  1.090
 5E9  C25  H27  single    0.970  0.020  1.090
 5E9  C25  H28  single    0.970  0.020  1.090
 5E9  C21  H29  single    0.970  0.020  1.090
 5E9  C21  H30  single    0.970  0.020  1.090
 5E9  C20  H31  single    0.970  0.020  1.090
 5E9  C22  H32  single    0.970  0.020  1.090
 5E9  C24  H33  single    0.970  0.020  1.090
 5E9  C24  H34  single    0.970  0.020  1.090
 5E9  C24  H35  single    0.970  0.020  1.090
 5E9  C23  H36  single    0.970  0.020  1.090
 5E9  C23  H37  single    0.970  0.020  1.090
 5E9  C23  H38  single    0.970  0.020  1.090
 5E9  C9   H39  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
 5E9  H1   C2   C21  106.14  3.000
 5E9  H1   C2   C17  106.05  3.000
 5E9  C21  C2   C17  111.97  3.000
 5E9  H1   C2   C3   107.81  3.000
 5E9  C21  C2   C3   113.24  3.000
 5E9  C17  C2   C3   111.14  3.000
 5E9  H3   C3   H2   106.65  3.000
 5E9  H3   C3   C4   109.30  3.000
 5E9  H2   C3   C4   109.81  3.000
 5E9  H3   C3   C2   108.55  3.000
 5E9  H2   C3   C2   110.06  3.000
 5E9  C4   C3   C2   112.30  3.000
 5E9  C9   C4   C5   118.08  3.000
 5E9  C5   C4   C3   120.66  3.000
 5E9  C9   C4   C3   121.26  3.000
 5E9  H4   C5   C6   118.82  3.000
 5E9  H4   C5   C4   119.74  3.000
 5E9  C6   C5   C4   121.44  3.000
 5E9  H5   C6   C7   120.48  3.000
 5E9  H5   C6   C5   120.98  3.000
 5E9  C7   C6   C5   118.53  3.000
 5E9  F1   C7   C8   119.12  3.000
 5E9  F1   C7   C6   118.91  3.000
 5E9  C8   C7   C6   121.97  3.000
 5E9  H6   C8   C9   120.95  3.000
 5E9  H6   C8   C7   120.64  3.000
 5E9  C9   C8   C7   118.41  3.000
 5E9  H7   N1   C13  122.00  3.000
 5E9  H7   N1   C25  122.69  3.000
 5E9  C13  N1   C25  115.01  3.000
 5E9  H9   N2   H8   107.06  3.000
 5E9  H9   N2   C20  110.22  3.000
 5E9  H8   N2   C20  111.14  3.000
 5E9  H11  N    C17  118.87  3.000
 5E9  H11  N    C10  117.20  3.000
 5E9  C17  N    C10  123.32  3.000
 5E9  C20  C    C21  116.37  3.000
 5E9  C20  C    O    120.99  3.000
 5E9  C21  C    O    122.56  3.000
 5E9  C15  C16  O2   110.42  3.000
 5E9  O2   C16  O3   123.91  3.000
 5E9  C15  C16  O3   125.63  3.000
 5E9  C18  O2   C16  117.94  3.000
 5E9  H13  C18  H12  107.93  3.000
 5E9  H13  C18  C19  110.99  3.000
 5E9  H12  C18  C19  110.88  3.000
 5E9  H13  C18  O2   109.20  3.000
 5E9  H12  C18  O2   110.01  3.000
 5E9  C19  C18  O2   107.81  3.000
 5E9  H16  C19  H15  107.85  3.000
 5E9  H16  C19  H14  107.79  3.000
 5E9  H15  C19  H14  108.63  3.000
 5E9  H16  C19  C18  109.16  3.000
 5E9  H15  C19  C18  111.60  3.000
 5E9  H14  C19  C18  111.67  3.000
 5E9  H19  C14  C10  114.93  3.000
 5E9  H19  C14  C15  116.81  3.000
 5E9  C10  C14  C15  128.14  3.000
 5E9  H21  C10  C11  110.13  3.000
 5E9  H21  C10  C14  110.63  3.000
 5E9  C11  C10  C14  110.14  3.000
 5E9  H21  C10  N    107.67  3.000
 5E9  C11  C10  N    109.46  3.000
 5E9  C14  C10  N    108.75  3.000
 5E9  H23  C11  H22  106.39  3.000
 5E9  H23  C11  C12  107.41  3.000
 5E9  H22  C11  C12  110.19  3.000
 5E9  H23  C11  C10  108.36  3.000
 5E9  H22  C11  C10  108.05  3.000
 5E9  C12  C11  C10  116.01  3.000
 5E9  H24  C12  C13  109.52  3.000
 5E9  H24  C12  C26  112.02  3.000
 5E9  C13  C12  C26  102.98  3.000
 5E9  H24  C12  C11  109.36  3.000
 5E9  C26  C12  C11  111.49  3.000
 5E9  C13  C12  C11  111.35  3.000
 5E9  H26  C26  H25  107.64  3.000
 5E9  H26  C26  C25  109.69  3.000
 5E9  H25  C26  C25  112.28  3.000
 5E9  H26  C26  C12  109.97  3.000
 5E9  H25  C26  C12  113.05  3.000
 5E9  C25  C26  C12  104.17  3.000
 5E9  H28  C25  H27  107.57  3.000
 5E9  H28  C25  C26  112.25  3.000
 5E9  H27  C25  C26  112.42  3.000
 5E9  H28  C25  N1   111.35  3.000
 5E9  H27  C25  N1   111.07  3.000
 5E9  C26  C25  N1   102.20  3.000
 5E9  C12  C13  N1   107.52  3.000
 5E9  N1   C13  O1   125.98  3.000
 5E9  C12  C13  O1   126.50  3.000
 5E9  O4   C17  N    122.53  3.000
 5E9  O4   C17  C2   122.95  3.000
 5E9  N    C17  C2   114.48  3.000
 5E9  H30  C21  H29  102.66  3.000
 5E9  H30  C21  C    107.88  3.000
 5E9  H29  C21  C    107.40  3.000
 5E9  H30  C21  C2   111.77  3.000
 5E9  H29  C21  C2   110.08  3.000
 5E9  C    C21  C2   116.12  3.000
 5E9  H31  C20  C22  108.08  3.000
 5E9  H31  C20  C    108.72  3.000
 5E9  C22  C20  C    111.28  3.000
 5E9  H31  C20  N2   107.28  3.000
 5E9  C22  C20  N2   111.30  3.000
 5E9  C    C20  N2   110.04  3.000
 5E9  H32  C22  C23  108.59  3.000
 5E9  H32  C22  C24  108.26  3.000
 5E9  C23  C22  C24  110.32  3.000
 5E9  H32  C22  C20  107.67  3.000
 5E9  C23  C22  C20  111.09  3.000
 5E9  C24  C22  C20  110.79  3.000
 5E9  H35  C24  H34  106.94  3.000
 5E9  H35  C24  H33  107.72  3.000
 5E9  H34  C24  H33  107.59  3.000
 5E9  H35  C24  C22  112.61  3.000
 5E9  H34  C24  C22  110.61  3.000
 5E9  H33  C24  C22  111.13  3.000
 5E9  H38  C23  H37  107.54  3.000
 5E9  H38  C23  H36  107.84  3.000
 5E9  H37  C23  H36  108.14  3.000
 5E9  H38  C23  C22  110.87  3.000
 5E9  H37  C23  C22  110.39  3.000
 5E9  H36  C23  C22  111.91  3.000
 5E9  H39  C9   C8   118.90  3.000
 5E9  H39  C9   C4   119.53  3.000
 5E9  C8   C9   C4   121.57  3.000
 5E9  H17  C15  C14  118.70  3.000
 5E9  H17  C15  C16  116.18  3.000
 5E9  C14  C15  C16  125.10  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
 5E9  CONST_01  C7   C8   C9   C4      0.00   0.0  0
 5E9  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 5E9  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 5E9  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 5E9  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 5E9  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 5E9  CONST_07  C25  N1   C13  C12     0.00   0.0  0
 5E9  CONST_08  C8   C9   C4   C3    180.00   0.0  0
 5E9  CONST_09  C6   C5   C4   C3    180.00   0.0  0
 5E9  CONST_10  F1   C7   C6   C5    180.00   0.0  0
 5E9  CONST_11  F1   C7   C8   C9    180.00   0.0  0
 5E9  CONST_12  C25  N1   C13  O1    180.00   0.0  0
 5E9  CONST_13  H6   C8   C9   C4    180.00   0.0  0
 5E9  CONST_14  H5   C6   C5   C4    180.00   0.0  0
 5E9  CONST_15  H39  C9   C4   C5    180.00   0.0  0
 5E9  CONST_16  H4   C5   C6   C7    180.00   0.0  0
 5E9  CONST_17  H7   N1   C13  C12   180.00   0.0  0
 5E9  CONST_18  C10  N    C17  C2    180.00   0.0  0
 5E9  CONST_19  O4   C17  N    C10     0.00   0.0  0
 5E9  CONST_20  H11  N    C17  C2      0.00   0.0  0
 5E9  Var_01    C12  C26  C25  N1    -26.77  30.0  1
 5E9  Var_02    C13  N1   C25  C26    17.22  30.0  1
 5E9  Var_03    C9   C4   C3   C2    110.85  30.0  2
 5E9  Var_04    C10  C14  C15  C16    -3.97   0.0  2
 5E9  Var_05    O    C    C21  C2      4.66  30.0  3
 5E9  Var_06    C14  C15  C16  O3    -35.61  30.0  2
 5E9  Var_07    C19  C18  O2   C16  -177.42  30.0  1
 5E9  Var_08    C15  C16  O2   C18  -177.92  30.0  1
 5E9  Var_09    H14  C19  C18  O2    -59.65  30.0  3
 5E9  Var_10    H33  C24  C22  C20    58.64  30.0  3
 5E9  Var_11    H36  C23  C22  C20    58.52  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
 5E9  chir_01  C2   C17  C3   C21  positiv
 5E9  chir_02  C10  N    C14  C11  positiv
 5E9  chir_03  C12  C26  C13  C11  positiv
 5E9  chir_04  C20  C    C22  N2   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
 5E9  plan-1  C3   0.020
 5E9  plan-1  C4   0.020
 5E9  plan-1  C5   0.020
 5E9  plan-1  C6   0.020
 5E9  plan-1  C7   0.020
 5E9  plan-1  C8   0.020
 5E9  plan-1  C9   0.020
 5E9  plan-1  F1   0.020
 5E9  plan-1  H4   0.020
 5E9  plan-1  H5   0.020
 5E9  plan-1  H6   0.020
 5E9  plan-1  H39  0.020
 5E9  plan-2  C    0.020
 5E9  plan-2  O    0.020
 5E9  plan-2  C21  0.020
 5E9  plan-2  C20  0.020
 5E9  plan-3  C2   0.020
 5E9  plan-3  N    0.020
 5E9  plan-3  C10  0.020
 5E9  plan-3  C17  0.020
 5E9  plan-3  O4   0.020
 5E9  plan-3  H11  0.020
 5E9  plan-4  O1   0.020
 5E9  plan-4  N1   0.020
 5E9  plan-4  C12  0.020
 5E9  plan-4  C25  0.020
 5E9  plan-4  C13  0.020
 5E9  plan-4  H7   0.020
 5E9  plan-5  O3   0.020
 5E9  plan-5  C16  0.020
 5E9  plan-5  O2   0.020
 5E9  plan-5  C15  0.020
 5E9  plan-6  C16  0.020
 5E9  plan-6  C14  0.020
 5E9  plan-6  C10  0.020
 5E9  plan-6  H17  0.020
 5E9  plan-6  H19  0.020
 5E9  plan-6  C15  0.020

