# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 03:26:09 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2
#
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
 14S  14S  4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide  ligand  68  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_14S
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
 14S  O33  O  O     0  -0.505  -7.3908   2.2097  -2.4362
 14S  C28  C  C     0   0.529  -7.6658   2.2055  -1.2459
 14S  C32  C  CH2   0  -0.580  -8.6553   3.1122  -0.5441
 14S  C34  C  CH2   0  -0.480  -8.3202   2.9458   0.9345
 14S  C29  C  CH2   0  -0.262  -7.6998   1.5496   1.0056
 14S  N24  N  NT    0  -0.459  -7.1588   1.3618  -0.3270
 14S  C21  C  CH2   0  -0.286  -6.2480   0.2870  -0.6294
 14S  C19  C  CH2   0  -0.485  -4.8142   0.6131  -0.2277
 14S  C15  C  CH2   0  -0.238  -3.8906  -0.5687  -0.4742
 14S  N10  N  NH1   0  -0.662  -2.5473  -0.2488  -0.0396
 14S  C6   C  C     0   0.564  -1.5088  -1.0815  -0.2406
 14S  O11  O  O     0  -0.521  -1.6634  -2.1571  -0.8249
 14S  C2   C  CR6   0  -0.284  -0.1973  -0.6418   0.2657
 14S  C1   C  CR6   0   0.559   0.8775  -1.5520   0.5180
 14S  N4   N  NH1   0  -0.683   0.7605  -2.8642   0.2930
 14S  C8   C  CH1   0  -0.053   1.8212  -3.8176   0.5115
 14S  C14  C  CH2   0  -0.439   2.9065  -3.8602  -0.5651
 14S  C18  C  CH2   0  -0.458   3.6350  -5.1651  -0.2533
 14S  C17  C  CH2   0  -0.445   2.5409  -6.1261   0.2687
 14S  C13  C  CH2   0  -0.463   1.2994  -5.2544   0.5328
 14S  C5   C  CR16  0  -0.037   0.1028   0.6881   0.5150
 14S  N9   N  N     0  -0.491   1.2508   1.1347   0.9872
 14S  C7   C  CR6   0   0.629   2.1723   0.1927   1.2316
 14S  N3   N  N     0  -0.527   2.0304  -1.1121   1.0115
 14S  N12  N  NH1   0  -0.642   3.3462   0.5714   1.7670
 14S  C16  C  CH2   0  -0.355   3.8392   1.9280   1.8295
 14S  C20  C  CR6   0   0.004   5.0455   2.1327   0.9493
 14S  C23  C  CR16  0  -0.296   6.2830   2.4202   1.5035
 14S  C27  C  CR16  0  -0.273   7.4152   2.5907   0.7126
 14S  C30  C  CR16  0  -0.252   7.3007   2.4617  -0.6605
 14S  C25  C  CR16  0  -0.382   6.0722   2.1711  -1.2458
 14S  C22  C  CR6   0   0.372   4.9440   2.0105  -0.4465
 14S  O26  O  O2    0  -0.457   3.7169   1.7396  -0.9214
 14S  C31  C  CH3   0  -0.432   3.5468   1.5301  -2.3067
 14S  H1   H  HCH2  0   0.271  -8.5806   4.1370  -0.9058
 14S  H2   H  HCH2  0   0.271  -9.6637   2.7569  -0.7764
 14S  H3   H  HCH2  0   0.250  -7.5831   3.6909   1.2365
 14S  H4   H  HCH2  0   0.255  -9.1828   3.0448   1.5900
 14S  H5   H  HCH2  0   0.249  -6.9155   1.4794   1.7610
 14S  H6   H  HCH2  0   0.240  -8.4447   0.7780   1.2268
 14S  H7   H  HCH2  0   0.247  -6.5884  -0.6123  -0.1082
 14S  H8   H  HCH2  0   0.254  -6.3015   0.0761  -1.6981
 14S  H9   H  HCH2  0   0.246  -4.4670   1.4831  -0.7910
 14S  H10  H  HCH2  0   0.238  -4.7836   0.8826   0.8325
 14S  H11  H  HCH2  0   0.231  -4.2669  -1.4504   0.0556
 14S  H12  H  HCH2  0   0.240  -3.8808  -0.8188  -1.5371
 14S  H13  H  HNH1  0   0.403  -2.4484   0.5066   0.6183
 14S  H14  H  HNH1  0   0.401  -0.0726  -3.1601  -0.1965
 14S  H15  H  HCH1  0   0.237   2.2939  -3.5908   1.4711
 14S  H16  H  HCH2  0   0.216   2.4316  -3.9030  -1.5504
 14S  H17  H  HCH2  0   0.240   3.5533  -2.9833  -0.5426
 14S  H18  H  HCH2  0   0.233   4.1653  -5.5662  -1.1173
 14S  H19  H  HCH2  0   0.226   4.3834  -4.9916   0.5231
 14S  H20  H  HCH2  0   0.232   2.3179  -6.9071  -0.4583
 14S  H21  H  HCH2  0   0.231   2.8700  -6.6316   1.1771
 14S  H22  H  HCH2  0   0.243   0.7961  -5.5005   1.4683
 14S  H23  H  HCH2  0   0.227   0.5683  -5.3838  -0.2709
 14S  H24  H  HCR6  0   0.254  -0.6338   1.4572   0.3013
 14S  H25  H  HNH1  0   0.385   4.0202  -0.1677   1.8912
 14S  H26  H  HCH2  0   0.268   3.0238   2.5933   1.5505
 14S  H27  H  HCH2  0   0.256   4.1116   2.1713   2.8594
 14S  H28  H  HCR6  0   0.252   6.3627   2.5086   2.5809
 14S  H29  H  HCR6  0   0.251   8.3700   2.8170   1.1677
 14S  H30  H  HCR6  0   0.258   8.1683   2.5867  -1.2956
 14S  H31  H  HCR6  0   0.278   6.0118   2.0799  -2.3220
 14S  H32  H  HCH3  0   0.227   3.8034   2.4174  -2.8913
 14S  H33  H  HCH3  0   0.227   4.1422   0.6873  -2.6675
 14S  H34  H  HCH3  0   0.256   2.4939   1.3039  -2.4555

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
 14S  C16  N12  single    1.445  0.020  1.445
 14S  C16  C20  single    1.507  0.020  1.507
 14S  N12  C7   single    1.345  0.020  1.345
 14S  C20  C23  aromatic  1.386  0.020  1.386
 14S  C20  C22  aromatic  1.405  0.020  1.405
 14S  C7   N9   aromatic  1.340  0.020  1.340
 14S  C7   N3   aromatic  1.331  0.020  1.331
 14S  N9   C5   aromatic  1.319  0.020  1.319
 14S  O26  C22  single    1.343  0.020  1.343
 14S  O26  C31  single    1.411  0.020  1.411
 14S  C23  C27  aromatic  1.392  0.020  1.392
 14S  C22  C25  aromatic  1.392  0.020  1.392
 14S  N3   C1   aromatic  1.329  0.020  1.329
 14S  C5   C2   aromatic  1.386  0.020  1.386
 14S  C27  C30  aromatic  1.384  0.020  1.384
 14S  C25  C30  aromatic  1.391  0.020  1.391
 14S  C1   C2   aromatic  1.431  0.020  1.431
 14S  C1   N4   single    1.336  0.020  1.336
 14S  C2   C6   single    1.473  0.020  1.473
 14S  C8   N4   single    1.443  0.020  1.443
 14S  C8   C13  single    1.529  0.020  1.529
 14S  C8   C14  single    1.529  0.020  1.529
 14S  C6   O11  double    1.234  0.020  1.234
 14S  C6   N10  single    1.346  0.020  1.346
 14S  C13  C17  single    1.540  0.020  1.540
 14S  N10  C15  single    1.448  0.020  1.448
 14S  C14  C18  single    1.527  0.020  1.527
 14S  C15  C19  single    1.520  0.020  1.520
 14S  C17  C18  single    1.547  0.020  1.547
 14S  C19  C21  single    1.524  0.020  1.524
 14S  C21  N24  single    1.441  0.020  1.441
 14S  N24  C28  single    1.347  0.020  1.347
 14S  N24  C29  single    1.450  0.020  1.450
 14S  O33  C28  double    1.222  0.020  1.222
 14S  C28  C32  single    1.515  0.020  1.515
 14S  C29  C34  single    1.530  0.020  1.530
 14S  C32  C34  single    1.525  0.020  1.525
 14S  C32  H1   single    0.970  0.020  1.090
 14S  C32  H2   single    0.970  0.020  1.090
 14S  C34  H3   single    0.970  0.020  1.090
 14S  C34  H4   single    0.970  0.020  1.090
 14S  C29  H5   single    0.970  0.020  1.090
 14S  C29  H6   single    0.970  0.020  1.090
 14S  C21  H7   single    0.970  0.020  1.090
 14S  C21  H8   single    0.970  0.020  1.090
 14S  C19  H9   single    0.970  0.020  1.090
 14S  C19  H10  single    0.970  0.020  1.090
 14S  C15  H11  single    0.970  0.020  1.090
 14S  C15  H12  single    0.970  0.020  1.090
 14S  N10  H13  single    0.860  0.020  1.020
 14S  N4   H14  single    0.860  0.020  1.020
 14S  C8   H15  single    0.970  0.020  1.090
 14S  C14  H16  single    0.970  0.020  1.090
 14S  C14  H17  single    0.970  0.020  1.090
 14S  C18  H18  single    0.970  0.020  1.090
 14S  C18  H19  single    0.970  0.020  1.090
 14S  C17  H20  single    0.970  0.020  1.090
 14S  C17  H21  single    0.970  0.020  1.090
 14S  C13  H22  single    0.970  0.020  1.090
 14S  C13  H23  single    0.970  0.020  1.090
 14S  C5   H24  single    0.930  0.020  1.080
 14S  N12  H25  single    0.860  0.020  1.020
 14S  C16  H26  single    0.970  0.020  1.090
 14S  C16  H27  single    0.970  0.020  1.090
 14S  C23  H28  single    0.930  0.020  1.080
 14S  C27  H29  single    0.930  0.020  1.080
 14S  C30  H30  single    0.930  0.020  1.080
 14S  C25  H31  single    0.930  0.020  1.080
 14S  C31  H32  single    0.970  0.020  1.090
 14S  C31  H33  single    0.970  0.020  1.090
 14S  C31  H34  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
 14S  N24  C28  C32  107.75  3.000
 14S  C32  C28  O33  126.62  3.000
 14S  N24  C28  O33  125.61  3.000
 14S  H2   C32  H1   107.35  3.000
 14S  H2   C32  C34  111.90  3.000
 14S  H1   C32  C34  114.17  3.000
 14S  H2   C32  C28  108.02  3.000
 14S  H1   C32  C28  111.38  3.000
 14S  C34  C32  C28  103.91  3.000
 14S  H4   C34  H3   107.87  3.000
 14S  H4   C34  C29  112.13  3.000
 14S  H3   C34  C29  109.67  3.000
 14S  H4   C34  C32  113.58  3.000
 14S  H3   C34  C32  110.02  3.000
 14S  C29  C34  C32  103.52  3.000
 14S  H6   C29  H5   107.69  3.000
 14S  H6   C29  N24  110.37  3.000
 14S  H5   C29  N24  111.08  3.000
 14S  H6   C29  C34  112.12  3.000
 14S  H5   C29  C34  112.49  3.000
 14S  N24  C29  C34  103.10  3.000
 14S  C21  N24  C29  121.68  3.000
 14S  C29  N24  C28  113.92  3.000
 14S  C21  N24  C28  124.20  3.000
 14S  H8   C21  H7   107.02  3.000
 14S  H8   C21  C19  110.23  3.000
 14S  H7   C21  C19  110.06  3.000
 14S  H8   C21  N24  108.59  3.000
 14S  H7   C21  N24  108.45  3.000
 14S  C19  C21  N24  112.31  3.000
 14S  H10  C19  H9   107.12  3.000
 14S  H10  C19  C15  109.37  3.000
 14S  H9   C19  C15  110.02  3.000
 14S  H10  C19  C21  109.53  3.000
 14S  H9   C19  C21  109.46  3.000
 14S  C15  C19  C21  111.25  3.000
 14S  H12  C15  H11  106.83  3.000
 14S  H12  C15  N10  109.54  3.000
 14S  H11  C15  N10  110.58  3.000
 14S  H12  C15  C19  109.96  3.000
 14S  H11  C15  C19  109.80  3.000
 14S  N10  C15  C19  110.08  3.000
 14S  H13  N10  C6   119.08  3.000
 14S  H13  N10  C15  116.95  3.000
 14S  C6   N10  C15  122.30  3.000
 14S  C2   C6   O11  122.32  3.000
 14S  O11  C6   N10  120.88  3.000
 14S  C2   C6   N10  116.80  3.000
 14S  C5   C2   C1   114.59  3.000
 14S  C1   C2   C6   122.65  3.000
 14S  C5   C2   C6   122.76  3.000
 14S  N3   C1   N4   117.61  3.000
 14S  N4   C1   C2   121.95  3.000
 14S  N3   C1   C2   120.43  3.000
 14S  H14  N4   C8   119.08  3.000
 14S  H14  N4   C1   116.18  3.000
 14S  C8   N4   C1   123.98  3.000
 14S  H15  C8   C13  109.29  3.000
 14S  H15  C8   C14  108.47  3.000
 14S  C13  C8   C14  103.05  3.000
 14S  H15  C8   N4   108.28  3.000
 14S  C14  C8   N4   115.68  3.000
 14S  C13  C8   N4   111.85  3.000
 14S  H17  C14  H16  107.91  3.000
 14S  H17  C14  C18  113.60  3.000
 14S  H16  C14  C18  110.94  3.000
 14S  H17  C14  C8   112.60  3.000
 14S  H16  C14  C8   109.08  3.000
 14S  C18  C14  C8   102.63  3.000
 14S  H19  C18  H18  106.77  3.000
 14S  H19  C18  C17  110.09  3.000
 14S  H18  C18  C17  112.52  3.000
 14S  H19  C18  C14  109.66  3.000
 14S  H18  C18  C14  112.62  3.000
 14S  C17  C18  C14  105.21  3.000
 14S  H21  C17  H20  106.57  3.000
 14S  H21  C17  C13  111.28  3.000
 14S  H20  C17  C13  110.79  3.000
 14S  H21  C17  C18  110.83  3.000
 14S  H20  C17  C18  111.39  3.000
 14S  C13  C17  C18  106.05  3.000
 14S  H23  C13  H22  107.16  3.000
 14S  H23  C13  C17  110.23  3.000
 14S  H22  C13  C17  113.05  3.000
 14S  H23  C13  C8   109.21  3.000
 14S  H22  C13  C8   112.43  3.000
 14S  C17  C13  C8   104.74  3.000
 14S  H24  C5   N9   114.89  3.000
 14S  H24  C5   C2   119.81  3.000
 14S  N9   C5   C2   125.28  3.000
 14S  C7   N9   C5   115.20  3.000
 14S  N12  C7   N3   115.79  3.000
 14S  N3   C7   N9   125.85  3.000
 14S  N12  C7   N9   118.35  3.000
 14S  C7   N3   C1   118.58  3.000
 14S  H25  N12  C16  117.07  3.000
 14S  H25  N12  C7   115.23  3.000
 14S  C16  N12  C7   125.42  3.000
 14S  H27  C16  H26  106.99  3.000
 14S  H27  C16  C20  108.70  3.000
 14S  H26  C16  C20  111.52  3.000
 14S  H27  C16  N12  109.57  3.000
 14S  H26  C16  N12  107.89  3.000
 14S  C20  C16  N12  112.05  3.000
 14S  C22  C20  C23  118.67  3.000
 14S  C22  C20  C16  120.71  3.000
 14S  C23  C20  C16  120.61  3.000
 14S  H28  C23  C27  119.68  3.000
 14S  H28  C23  C20  118.68  3.000
 14S  C27  C23  C20  121.64  3.000
 14S  H29  C27  C30  120.66  3.000
 14S  H29  C27  C23  120.31  3.000
 14S  C30  C27  C23  119.03  3.000
 14S  H30  C30  C25  119.01  3.000
 14S  H30  C30  C27  120.34  3.000
 14S  C25  C30  C27  120.65  3.000
 14S  H31  C25  C22  121.09  3.000
 14S  H31  C25  C30  119.03  3.000
 14S  C22  C25  C30  119.88  3.000
 14S  O26  C22  C25  124.10  3.000
 14S  C25  C22  C20  120.13  3.000
 14S  O26  C22  C20  115.77  3.000
 14S  C31  O26  C22  119.14  3.000
 14S  H34  C31  H33  108.78  3.000
 14S  H34  C31  H32  108.84  3.000
 14S  H33  C31  H32  108.75  3.000
 14S  H34  C31  O26  106.38  3.000
 14S  H33  C31  O26  111.89  3.000
 14S  H32  C31  O26  112.09  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
 14S  CONST_01  C7   N9   C5   C2      0.00   0.0  0
 14S  CONST_02  C7   N3   C1   C2      0.00   0.0  0
 14S  CONST_03  N9   C7   N3   C1      0.00   0.0  0
 14S  CONST_04  N9   C5   C2   C1      0.00   0.0  0
 14S  CONST_05  N3   C7   N9   C5      0.00   0.0  0
 14S  CONST_06  N3   C1   C2   C5      0.00   0.0  0
 14S  CONST_07  C30  C27  C23  C20     0.00   0.0  0
 14S  CONST_08  C30  C25  C22  C20     0.00   0.0  0
 14S  CONST_09  C25  C22  C20  C23     0.00   0.0  0
 14S  CONST_10  C25  C30  C27  C23     0.00   0.0  0
 14S  CONST_11  C22  C20  C23  C27     0.00   0.0  0
 14S  CONST_12  C22  C25  C30  C27     0.00   0.0  0
 14S  CONST_13  C29  N24  C28  C32     0.00   0.0  0
 14S  CONST_14  N9   C5   C2   C6    180.00   0.0  0
 14S  CONST_15  N3   C1   C2   C6    180.00   0.0  0
 14S  CONST_16  N12  C7   N3   C1    180.00   0.0  0
 14S  CONST_17  C7   N3   C1   N4    180.00   0.0  0
 14S  CONST_18  C5   C2   C1   N4    180.00   0.0  0
 14S  CONST_19  N12  C7   N9   C5    180.00   0.0  0
 14S  CONST_20  C27  C23  C20  C16   180.00   0.0  0
 14S  CONST_21  C25  C22  C20  C16   180.00   0.0  0
 14S  CONST_22  O26  C22  C20  C23   180.00   0.0  0
 14S  CONST_23  O26  C22  C25  C30   180.00   0.0  0
 14S  CONST_24  C8   N4   C1   C2    180.00   0.0  0
 14S  CONST_25  N3   C1   N4   C8      0.00   0.0  0
 14S  CONST_26  C29  N24  C28  O33   180.00   0.0  0
 14S  CONST_27  C21  N24  C28  C32   180.00   0.0  0
 14S  CONST_28  H24  C5   C2   C1    180.00   0.0  0
 14S  CONST_29  H29  C27  C23  C20   180.00   0.0  0
 14S  CONST_30  H31  C25  C22  C20   180.00   0.0  0
 14S  CONST_31  H30  C30  C27  C23   180.00   0.0  0
 14S  CONST_32  H28  C23  C27  C30   180.00   0.0  0
 14S  CONST_34  C16  N12  C7   N3    180.00   0.0  0
 14S  CONST_35  C21  N24  C28  O33     0.00   0.0  0
 14S  CONST_36  H14  N4   C1   C2      0.00   0.0  0
 14S  CONST_37  H25  N12  C7   N9    180.00   0.0  0
 14S  CONST_38  C2   C6   N10  C15   180.00   0.0  0
 14S  CONST_39  H13  N10  C6   C2      0.00   0.0  0
 14S  CONST_40  O11  C6   N10  C15     0.00   0.0  0
 14S  Var_01    C34  C29  N24  C28   -17.66  30.0  1
 14S  Var_02    C29  C34  C32  C28   -26.29  30.0  1
 14S  Var_03    N24  C29  C34  C32    26.48  30.0  1
 14S  Var_04    N24  C28  C32  C34    16.61  30.0  1
 14S  Var_05    C18  C17  C13  C8    -14.38  30.0  1
 14S  Var_06    C17  C18  C14  C8     34.12  30.0  1
 14S  Var_07    C13  C17  C18  C14   -12.28  30.0  1
 14S  Var_08    C19  C21  N24  C28   104.11  30.0  2
 14S  Var_09    C5   C2   C6   N10   -21.73  30.0  2
 14S  Var_10    C20  C16  N12  C7   -112.32  30.0  1
 14S  Var_11    C23  C20  C16  N12  -114.09  30.0  2
 14S  Var_12    C15  C19  C21  N24   176.33  30.0  1
 14S  Var_13    H32  C31  O26  C22   -62.62  30.0  3
 14S  Var_14    N10  C15  C19  C21  -177.93  30.0  1
 14S  Var_15    C6   N10  C15  C19  -174.63  30.0  2

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
 14S  chir_01  C8  N4  C13  C14  negativ

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
 14S  plan-1  C1   0.020
 14S  plan-1  N4   0.020
 14S  plan-1  C8   0.020
 14S  plan-1  H14  0.020
 14S  plan-2  C6   0.020
 14S  plan-2  C2   0.020
 14S  plan-2  C1   0.020
 14S  plan-2  N4   0.020
 14S  plan-2  C5   0.020
 14S  plan-2  N9   0.020
 14S  plan-2  C7   0.020
 14S  plan-2  N3   0.020
 14S  plan-2  N12  0.020
 14S  plan-2  H24  0.020
 14S  plan-3  C16  0.020
 14S  plan-3  C20  0.020
 14S  plan-3  C23  0.020
 14S  plan-3  C27  0.020
 14S  plan-3  C30  0.020
 14S  plan-3  C25  0.020
 14S  plan-3  C22  0.020
 14S  plan-3  O26  0.020
 14S  plan-3  H28  0.020
 14S  plan-3  H29  0.020
 14S  plan-3  H30  0.020
 14S  plan-3  H31  0.020
 14S  plan-4  C7   0.020
 14S  plan-4  N12  0.020
 14S  plan-4  C16  0.020
 14S  plan-4  H25  0.020
 14S  plan-5  C15  0.020
 14S  plan-5  N10  0.020
 14S  plan-5  C6   0.020
 14S  plan-5  O11  0.020
 14S  plan-5  C2   0.020
 14S  plan-5  H13  0.020
 14S  plan-6  O33  0.020
 14S  plan-6  C28  0.020
 14S  plan-6  C32  0.020
 14S  plan-6  C29  0.020
 14S  plan-6  N24  0.020
 14S  plan-6  C21  0.020

