# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:10:34 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCc4cn(Cc5ccccc5)nn4)C3)c[nH]c12
#
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
 OS5  OS5  (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol  ligand  64  34  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OS5
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
 OS5  O    O  OH1   0  -0.675   -3.8301   3.1289  -0.8495
 OS5  C15  C  CH1   0   0.052   -3.3675   2.3929   0.2618
 OS5  C14  C  CH2   0  -0.295   -4.4482   1.5423   0.9355
 OS5  N    N  NT    0  -0.414   -4.3145   0.2424   0.3116
 OS5  C7   C  CH2   0  -0.363   -5.0531  -0.8205   0.9582
 OS5  C8   C  CR5   0  -0.042   -6.5267  -0.6081   0.8850
 OS5  C13  C  CR56  0   0.162   -7.3496  -0.6718  -0.2753
 OS5  N4   N  N     0  -0.445   -7.0343  -0.9612  -1.5540
 OS5  C12  C  CR16  0   0.005   -8.0593  -0.9439  -2.3724
 OS5  N3   N  N     0  -0.471   -9.3409  -0.6816  -2.0931
 OS5  C11  C  CR6   0   0.454   -9.6782  -0.3960  -0.8390
 OS5  N2   N  NH2   0  -0.826  -10.9646  -0.0970  -0.5655
 OS5  C10  C  CR56  0   0.205   -8.6596  -0.3847   0.1264
 OS5  N1   N  NR15  0  -0.676   -8.6448  -0.1513   1.4718
 OS5  C9   C  CR15  0  -0.052   -7.3684  -0.2852   1.9193
 OS5  C6   C  CH2   0  -0.260   -2.8855   0.0160   0.2668
 OS5  C5   C  CH1   0  -0.282   -2.3360   1.3538  -0.2311
 OS5  C4   C  CH2   0  -0.554   -0.9293   1.6652   0.2464
 OS5  S    S  S2    0  -0.037    0.2413   0.4249  -0.3767
 OS5  C3   C  CH2   0  -0.548    1.7660   1.0317   0.3981
 OS5  C2   C  CH2   0  -0.422    2.9385   0.1370   0.0290
 OS5  C1   C  CH2   0  -0.499    4.2387   0.6421   0.6593
 OS5  C    C  CR5   0   0.170    5.4041  -0.2236   0.3300
 OS5  N5   N  N     0  -0.321    5.5919  -1.4434   0.8834
 OS5  N7   N  N     0  -0.103    6.6575  -1.9773   0.3923
 OS5  N6   N  NR5   0  -0.239    7.1698  -1.1316  -0.4820
 OS5  C16  C  CR15  0  -0.093    6.4287  -0.0124  -0.5569
 OS5  C17  C  CH2   0  -0.408    8.4274  -1.4217  -1.1443
 OS5  C18  C  CR6   0   0.118    9.5777  -0.6936  -0.5008
 OS5  C23  C  CR16  0  -0.281    9.9445  -0.9814   0.8121
 OS5  C22  C  CR16  0  -0.240   10.9987  -0.3072   1.4088
 OS5  C21  C  CR16  0  -0.262   11.7001   0.6611   0.6984
 OS5  C20  C  CR16  0  -0.241   11.3401   0.9511  -0.6094
 OS5  C19  C  CR16  0  -0.303   10.2805   0.2764  -1.2049
 OS5  H1   H  HOH1  0   0.449   -4.3866   3.8428  -0.5241
 OS5  H2   H  HCH1  0   0.216   -2.9145   3.0663   1.0005
 OS5  H3   H  HCH2  0   0.188   -4.2461   1.4918   2.0208
 OS5  H4   H  HCH2  0   0.240   -5.4509   1.9555   0.8105
 OS5  H6   H  HCH2  0   0.239   -4.7903  -1.7594   0.4620
 OS5  H7   H  HCH2  0   0.203   -4.7565  -0.9342   2.0159
 OS5  H8   H  HCR6  0   0.237   -7.8536  -1.1718  -3.4139
 OS5  H9   H  HNH2  0   0.397  -11.6510  -0.3174  -1.2680
 OS5  H10  H  HNH2  0   0.400  -11.2990  -0.1122   0.3826
 OS5  H11  H  HNR5  0   0.416   -9.4299   0.0851   2.0549
 OS5  H12  H  HCR5  0   0.289   -7.1378  -0.1379   2.9629
 OS5  H13  H  HCH2  0   0.190   -2.4697  -0.2131   1.2658
 OS5  H14  H  HCH2  0   0.240   -2.6387  -0.8206  -0.3904
 OS5  H15  H  HCH1  0   0.259   -2.3540   1.3631  -1.3249
 OS5  H16  H  HCH2  0   0.273   -0.6193   2.6531  -0.1019
 OS5  H17  H  HCH2  0   0.259   -0.8918   1.6676   1.3392
 OS5  H18  H  HCH2  0   0.259    1.9490   2.0566   0.0667
 OS5  H19  H  HCH2  0   0.260    1.6288   1.0515   1.4818
 OS5  H20  H  HCH2  0   0.240    2.7459  -0.8857   0.3622
 OS5  H21  H  HCH2  0   0.239    3.0521   0.1022  -1.0574
 OS5  H22  H  HCH2  0   0.251    4.4389   1.6602   0.3198
 OS5  H23  H  HCH2  0   0.250    4.1187   0.6907   1.7447
 OS5  H24  H  HCR5  0   0.306    6.6695   0.8114  -1.2076
 OS5  H25  H  HCH2  0   0.299    8.5640  -2.5014  -1.0942
 OS5  H26  H  HCH2  0   0.295    8.3329  -1.1494  -2.1948
 OS5  H27  H  HCR6  0   0.255    9.4034  -1.7345   1.3731
 OS5  H28  H  HCR6  0   0.260   11.2757  -0.5385   2.4290
 OS5  H29  H  HCR6  0   0.259   12.5238   1.1853   1.1652
 OS5  H30  H  HCR6  0   0.259   11.8799   1.7033  -1.1696
 OS5  H31  H  HCR6  0   0.259   10.0011   0.5074  -2.2261

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
 OS5  C20  C19  aromatic  1.390  0.020  1.390
 OS5  C20  C21  aromatic  1.387  0.020  1.387
 OS5  C19  C18  aromatic  1.390  0.020  1.390
 OS5  C21  C22  aromatic  1.391  0.020  1.391
 OS5  C18  C17  single    1.506  0.020  1.506
 OS5  C18  C23  aromatic  1.393  0.020  1.393
 OS5  C17  N6   single    1.451  0.020  1.451
 OS5  C22  C23  aromatic  1.386  0.020  1.386
 OS5  N7   N6   aromatic  1.320  0.020  1.320
 OS5  N7   N5   aromatic  1.289  0.020  1.289
 OS5  N6   C16  aromatic  1.344  0.020  1.344
 OS5  N5   C    aromatic  1.353  0.020  1.353
 OS5  C16  C    aromatic  1.372  0.020  1.372
 OS5  C    C1   single    1.489  0.020  1.489
 OS5  C1   C2   single    1.531  0.020  1.531
 OS5  C2   C3   single    1.520  0.020  1.520
 OS5  C3   S    single    1.815  0.020  1.815
 OS5  S    C4   single    1.816  0.020  1.816
 OS5  C4   C5   single    1.518  0.020  1.518
 OS5  C5   C15  single    1.545  0.020  1.545
 OS5  C5   C6   single    1.530  0.020  1.530
 OS5  C15  O    single    1.411  0.020  1.411
 OS5  C15  C14  single    1.531  0.020  1.531
 OS5  C6   N    single    1.447  0.020  1.447
 OS5  C14  N    single    1.448  0.020  1.448
 OS5  N    C7   single    1.447  0.020  1.447
 OS5  C12  N4   aromatic  1.312  0.020  1.312
 OS5  C12  N3   aromatic  1.338  0.020  1.338
 OS5  N4   C13  aromatic  1.348  0.020  1.348
 OS5  N3   C11  aromatic  1.330  0.020  1.330
 OS5  C13  C8   aromatic  1.424  0.020  1.424
 OS5  C13  C10  aromatic  1.400  0.020  1.400
 OS5  C11  C10  aromatic  1.403  0.020  1.403
 OS5  C11  N2   single    1.349  0.020  1.349
 OS5  C7   C8   single    1.491  0.020  1.491
 OS5  C8   C9   aromatic  1.372  0.020  1.372
 OS5  C10  N1   aromatic  1.366  0.020  1.366
 OS5  C9   N1   aromatic  1.359  0.020  1.359
 OS5  O    H1   single    0.850  0.020  0.980
 OS5  C15  H2   single    0.970  0.020  1.090
 OS5  C14  H3   single    0.970  0.020  1.090
 OS5  C14  H4   single    0.970  0.020  1.090
 OS5  C7   H6   single    0.970  0.020  1.090
 OS5  C7   H7   single    0.970  0.020  1.090
 OS5  C12  H8   single    0.930  0.020  1.080
 OS5  N2   H9   single    0.890  0.020  1.040
 OS5  N2   H10  single    0.890  0.020  1.040
 OS5  N1   H11  single    0.860  0.020  1.020
 OS5  C9   H12  single    0.930  0.020  1.080
 OS5  C6   H13  single    0.970  0.020  1.090
 OS5  C6   H14  single    0.970  0.020  1.090
 OS5  C5   H15  single    0.970  0.020  1.090
 OS5  C4   H16  single    0.970  0.020  1.090
 OS5  C4   H17  single    0.970  0.020  1.090
 OS5  C3   H18  single    0.970  0.020  1.090
 OS5  C3   H19  single    0.970  0.020  1.090
 OS5  C2   H20  single    0.970  0.020  1.090
 OS5  C2   H21  single    0.970  0.020  1.090
 OS5  C1   H22  single    0.970  0.020  1.090
 OS5  C1   H23  single    0.970  0.020  1.090
 OS5  C16  H24  single    0.930  0.020  1.080
 OS5  C17  H25  single    0.970  0.020  1.090
 OS5  C17  H26  single    0.970  0.020  1.090
 OS5  C23  H27  single    0.930  0.020  1.080
 OS5  C22  H28  single    0.930  0.020  1.080
 OS5  C21  H29  single    0.930  0.020  1.080
 OS5  C20  H30  single    0.930  0.020  1.080
 OS5  C19  H31  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
 OS5  H1   O    C15  108.08  3.000
 OS5  H2   C15  C5   110.61  3.000
 OS5  H2   C15  C14  109.63  3.000
 OS5  C5   C15  C14  103.76  3.000
 OS5  H2   C15  O    110.21  3.000
 OS5  C14  C15  O    113.88  3.000
 OS5  C5   C15  O    108.57  3.000
 OS5  H4   C14  H3   107.31  3.000
 OS5  H4   C14  N    112.04  3.000
 OS5  H3   C14  N    111.42  3.000
 OS5  H4   C14  C15  112.81  3.000
 OS5  H3   C14  C15  109.17  3.000
 OS5  N    C14  C15  104.12  3.000
 OS5  C6   N    C7   113.76  3.000
 OS5  C7   N    C14  114.82  3.000
 OS5  C6   N    C14  104.18  3.000
 OS5  H7   C7   H6   106.35  3.000
 OS5  H7   C7   C8   109.10  3.000
 OS5  H6   C7   C8   109.72  3.000
 OS5  H7   C7   N    111.51  3.000
 OS5  H6   C7   N    107.77  3.000
 OS5  C8   C7   N    112.21  3.000
 OS5  C9   C8   C13  105.68  3.000
 OS5  C9   C8   C7   127.08  3.000
 OS5  C13  C8   C7   127.23  3.000
 OS5  C10  C13  N4   122.34  3.000
 OS5  C10  C13  C8   107.32  3.000
 OS5  N4   C13  C8   130.33  3.000
 OS5  C12  N4   C13  113.95  3.000
 OS5  H8   C12  N3   115.02  3.000
 OS5  H8   C12  N4   116.59  3.000
 OS5  N3   C12  N4   128.39  3.000
 OS5  C11  N3   C12  118.82  3.000
 OS5  C10  C11  N2   123.43  3.000
 OS5  N2   C11  N3   118.74  3.000
 OS5  C10  C11  N3   117.81  3.000
 OS5  H10  N2   H9   115.34  3.000
 OS5  H10  N2   C11  120.34  3.000
 OS5  H9   N2   C11  117.41  3.000
 OS5  N1   C10  C11  133.39  3.000
 OS5  N1   C10  C13  107.92  3.000
 OS5  C11  C10  C13  118.69  3.000
 OS5  H11  N1   C9   124.41  3.000
 OS5  H11  N1   C10  127.06  3.000
 OS5  C9   N1   C10  108.53  3.000
 OS5  H12  C9   N1   120.38  3.000
 OS5  H12  C9   C8   129.07  3.000
 OS5  N1   C9   C8   110.55  3.000
 OS5  H14  C6   H13  107.45  3.000
 OS5  H14  C6   C5   113.14  3.000
 OS5  H13  C6   C5   109.88  3.000
 OS5  H14  C6   N    111.20  3.000
 OS5  H13  C6   N    112.06  3.000
 OS5  C5   C6   N    103.17  3.000
 OS5  H15  C5   C4   109.15  3.000
 OS5  H15  C5   C6   109.09  3.000
 OS5  C4   C5   C6   114.21  3.000
 OS5  H15  C5   C15  107.59  3.000
 OS5  C6   C5   C15  104.16  3.000
 OS5  C4   C5   C15  112.36  3.000
 OS5  H17  C4   H16  107.88  3.000
 OS5  H17  C4   S    108.81  3.000
 OS5  H16  C4   S    108.99  3.000
 OS5  H17  C4   C5   110.28  3.000
 OS5  H16  C4   C5   110.38  3.000
 OS5  S    C4   C5   110.45  3.000
 OS5  C3   S    C4    99.60  3.000
 OS5  H19  C3   H18  107.75  3.000
 OS5  H19  C3   C2   110.38  3.000
 OS5  H18  C3   C2   110.44  3.000
 OS5  H19  C3   S    108.91  3.000
 OS5  H18  C3   S    108.96  3.000
 OS5  C2   C3   S    110.34  3.000
 OS5  H21  C2   H20  106.96  3.000
 OS5  H21  C2   C1   109.36  3.000
 OS5  H20  C2   C1   109.45  3.000
 OS5  H21  C2   C3   109.89  3.000
 OS5  H20  C2   C3   109.93  3.000
 OS5  C1   C2   C3   111.16  3.000
 OS5  H23  C1   H22  106.70  3.000
 OS5  H23  C1   C    109.35  3.000
 OS5  H22  C1   C    109.27  3.000
 OS5  H23  C1   C2   109.29  3.000
 OS5  H22  C1   C2   109.60  3.000
 OS5  C    C1   C2   112.46  3.000
 OS5  C16  C    N5   107.44  3.000
 OS5  C16  C    C1   129.67  3.000
 OS5  N5   C    C1   122.87  3.000
 OS5  N7   N5   C    109.42  3.000
 OS5  N6   N7   N5   107.92  3.000
 OS5  C17  N6   C16  128.24  3.000
 OS5  C16  N6   N7   110.88  3.000
 OS5  C17  N6   N7   120.72  3.000
 OS5  H24  C16  N6   123.18  3.000
 OS5  H24  C16  C    132.49  3.000
 OS5  N6   C16  C    104.33  3.000
 OS5  H26  C17  H25  107.63  3.000
 OS5  H26  C17  C18  110.95  3.000
 OS5  H25  C17  C18  111.33  3.000
 OS5  H26  C17  N6   108.37  3.000
 OS5  H25  C17  N6   106.61  3.000
 OS5  C18  C17  N6   111.75  3.000
 OS5  C19  C18  C23  119.25  3.000
 OS5  C23  C18  C17  120.26  3.000
 OS5  C19  C18  C17  120.49  3.000
 OS5  H27  C23  C22  119.65  3.000
 OS5  H27  C23  C18  119.99  3.000
 OS5  C22  C23  C18  120.36  3.000
 OS5  H28  C22  C21  120.08  3.000
 OS5  H28  C22  C23  119.77  3.000
 OS5  C21  C22  C23  120.15  3.000
 OS5  H29  C21  C20  120.20  3.000
 OS5  H29  C21  C22  120.05  3.000
 OS5  C20  C21  C22  119.75  3.000
 OS5  H30  C20  C19  119.72  3.000
 OS5  H30  C20  C21  120.26  3.000
 OS5  C19  C20  C21  120.02  3.000
 OS5  H31  C19  C20  119.79  3.000
 OS5  H31  C19  C18  119.73  3.000
 OS5  C20  C19  C18  120.48  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
 OS5  CONST_01  C12  N4   C13  C8    180.00   0.0  0
 OS5  CONST_02  C11  C10  C13  C8    180.00   0.0  0
 OS5  CONST_03  N1   C10  C13  C8      0.00   0.0  0
 OS5  CONST_04  C10  N1   C9   C8      0.00   0.0  0
 OS5  CONST_05  N3   C12  N4   C13     0.00   0.0  0
 OS5  CONST_06  N1   C9   C8   C13     0.00   0.0  0
 OS5  CONST_07  N3   C11  C10  C13     0.00   0.0  0
 OS5  CONST_08  C9   N1   C10  C13     0.00   0.0  0
 OS5  CONST_09  C11  N3   C12  N4      0.00   0.0  0
 OS5  CONST_10  C9   C8   C13  N4    180.00   0.0  0
 OS5  CONST_11  C11  C10  C13  N4      0.00   0.0  0
 OS5  CONST_12  N1   C10  C13  N4    180.00   0.0  0
 OS5  CONST_13  C10  C13  N4   C12     0.00   0.0  0
 OS5  CONST_14  C10  C11  N3   C12     0.00   0.0  0
 OS5  CONST_15  N1   C10  C11  N3    180.00   0.0  0
 OS5  CONST_16  C9   N1   C10  C11   180.00   0.0  0
 OS5  CONST_17  C9   C8   C13  C10     0.00   0.0  0
 OS5  CONST_18  N6   N7   N5   C       0.00   0.0  0
 OS5  CONST_19  N7   N6   C16  C       0.00   0.0  0
 OS5  CONST_20  C16  N6   N7   N5      0.00   0.0  0
 OS5  CONST_21  N6   C16  C    N5      0.00   0.0  0
 OS5  CONST_22  C16  C    N5   N7      0.00   0.0  0
 OS5  CONST_23  C21  C20  C19  C18     0.00   0.0  0
 OS5  CONST_24  C21  C22  C23  C18     0.00   0.0  0
 OS5  CONST_25  C20  C19  C18  C23     0.00   0.0  0
 OS5  CONST_26  C20  C21  C22  C23     0.00   0.0  0
 OS5  CONST_27  C19  C20  C21  C22     0.00   0.0  0
 OS5  CONST_28  C19  C18  C23  C22     0.00   0.0  0
 OS5  CONST_29  N4   C13  C8   C7      0.00   0.0  0
 OS5  CONST_30  C10  C13  C8   C7    180.00   0.0  0
 OS5  CONST_31  N1   C9   C8   C7    180.00   0.0  0
 OS5  CONST_32  N2   C11  C10  C13   180.00   0.0  0
 OS5  CONST_33  N2   C11  N3   C12   180.00   0.0  0
 OS5  CONST_34  N1   C10  C11  N2      0.00   0.0  0
 OS5  CONST_35  N7   N5   C    C1    180.00   0.0  0
 OS5  CONST_36  N6   C16  C    C1    180.00   0.0  0
 OS5  CONST_37  C17  N6   C16  C     180.00   0.0  0
 OS5  CONST_38  C17  N6   N7   N5    180.00   0.0  0
 OS5  CONST_39  C20  C19  C18  C17   180.00   0.0  0
 OS5  CONST_40  C22  C23  C18  C17   180.00   0.0  0
 OS5  CONST_41  H11  N1   C9   C8    180.00   0.0  0
 OS5  CONST_42  H8   C12  N4   C13   180.00   0.0  0
 OS5  CONST_43  H12  C9   C8   C13   180.00   0.0  0
 OS5  CONST_44  H24  C16  C    N5    180.00   0.0  0
 OS5  CONST_45  H30  C20  C19  C18   180.00   0.0  0
 OS5  CONST_46  H28  C22  C23  C18   180.00   0.0  0
 OS5  CONST_47  H31  C19  C18  C23   180.00   0.0  0
 OS5  CONST_48  H29  C21  C22  C23   180.00   0.0  0
 OS5  CONST_49  H27  C23  C22  C21   180.00   0.0  0
 OS5  CONST_50  H9   N2   C11  N3      0.00   0.0  0
 OS5  Var_01    C6   N    C14  C15    43.40  30.0  1
 OS5  Var_02    C5   C6   N    C14   -45.00  30.0  1
 OS5  Var_03    C8   C7   N    C14    64.88  30.0  3
 OS5  Var_04    C13  C8   C7   N      68.93  30.0  2
 OS5  Var_05    C18  C17  N6   N7    -99.66  30.0  2
 OS5  Var_06    C19  C18  C17  N6   -115.32  30.0  2
 OS5  Var_07    N5   C    C1   C2    -73.65  30.0  1
 OS5  Var_08    C    C1   C2   C3    179.29  30.0  1
 OS5  Var_09    C2   C3   S    C4    179.78  30.0  1
 OS5  Var_10    C1   C2   C3   S     179.30  30.0  1
 OS5  Var_11    H16  C4   S    C3     60.51  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
 OS5  chir_01  C15  C5  O    C14  negativ
 OS5  chir_02  C5   C4  C15  C6   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
 OS5  plan-1  C1   0.020
 OS5  plan-1  C    0.020
 OS5  plan-1  N5   0.020
 OS5  plan-1  N7   0.020
 OS5  plan-1  N6   0.020
 OS5  plan-1  C16  0.020
 OS5  plan-1  C17  0.020
 OS5  plan-1  H24  0.020
 OS5  plan-2  C17  0.020
 OS5  plan-2  C18  0.020
 OS5  plan-2  C23  0.020
 OS5  plan-2  C22  0.020
 OS5  plan-2  C21  0.020
 OS5  plan-2  C20  0.020
 OS5  plan-2  C19  0.020
 OS5  plan-2  H27  0.020
 OS5  plan-2  H28  0.020
 OS5  plan-2  H29  0.020
 OS5  plan-2  H30  0.020
 OS5  plan-2  H31  0.020
 OS5  plan-3  C7   0.020
 OS5  plan-3  C8   0.020
 OS5  plan-3  C13  0.020
 OS5  plan-3  N4   0.020
 OS5  plan-3  C12  0.020
 OS5  plan-3  N3   0.020
 OS5  plan-3  C11  0.020
 OS5  plan-3  N2   0.020
 OS5  plan-3  C10  0.020
 OS5  plan-3  N1   0.020
 OS5  plan-3  C9   0.020
 OS5  plan-3  H8   0.020
 OS5  plan-3  H11  0.020
 OS5  plan-3  H12  0.020
 OS5  plan-4  C11  0.020
 OS5  plan-4  N2   0.020
 OS5  plan-4  H9   0.020
 OS5  plan-4  H10  0.020

