# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 21:29:43 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCN1CCCNC(=O)c2cnc(NCCc3ccncc3)nc2NC4CCCC4
#
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
 0T8  0T8  4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide  ligand  66  33  .  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_0T8
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
 0T8  N1    N  N     0  -0.526  -1.9669   1.7730   0.1602
 0T8  N3    N  N     0  -0.495  -1.4505  -0.5377  -0.1081
 0T8  C4    C  C     0   0.566   1.7533   1.4030  -0.2052
 0T8  C5    C  CR6   0   0.604  -2.2949   0.4840   0.0874
 0T8  C6    C  CR15  0  -0.064  -1.3138   4.4756   0.2382
 0T8  C7    C  CH2   0  -0.457  -0.6878   5.7353   0.8387
 0T8  C8    C  CH2   0  -0.439  -1.8865   4.9727  -1.0897
 0T8  C10   C  CH2   0  -0.229  -4.1518  -1.1321   0.0485
 0T8  C13   C  CH2   0  -0.483   4.7436  -0.7703   0.1355
 0T8  C15   C  CH2   0  -0.287   6.2536  -0.6303  -0.0222
 0T8  C20   C  CR5   0   0.530   7.3819  -2.6790  -0.7903
 0T8  C21   C  CH2   0  -0.262   7.3208  -2.3170   1.5272
 0T8  C22   C  CR16  0  -0.059  -7.1700  -4.1819  -1.2545
 0T8  C24   C  CH2   0  -0.580   8.1352  -3.8281  -0.1538
 0T8  C26   C  CH2   0  -0.481   7.7107  -3.7804   1.3106
 0T8  O25   O  O     0  -0.505   7.2150  -2.4900  -1.9857
 0T8  N6    N  NR5   0  -0.459   6.9480  -1.8738   0.1975
 0T8  C9    C  CH2   0  -0.238   4.0486   0.5692  -0.0462
 0T8  N4    N  NH1   0  -0.660   2.6152   0.4112   0.0794
 0T8  O1    O  O     0  -0.520   2.1566   2.5149  -0.5556
 0T8  C2    C  CR6   0  -0.283   0.3166   1.0893  -0.0912
 0T8  C1    C  CR6   0   0.562  -0.6837   2.1034   0.0614
 0T8  N2    N  NH1   0  -0.680  -0.3605   3.3977   0.1351
 0T8  C12   C  CH2   0  -0.458  -2.5259   6.3048  -0.7041
 0T8  C11   C  CH2   0  -0.446  -1.6188   6.8829   0.4073
 0T8  C3    C  CR16  0  -0.036  -0.1741  -0.2004  -0.1890
 0T8  N5    N  NH1   0  -0.660  -3.5986   0.1915   0.2122
 0T8  C14   C  CH2   0  -0.558  -5.6534  -1.0945   0.3195
 0T8  C16   C  CR6   0   0.207  -6.2620  -2.4520   0.1326
 0T8  C19   C  CR16  0  -0.375  -6.4307  -3.3267   1.2001
 0T8  C23   C  CR16  0  -0.059  -6.9662  -4.5845   0.9678
 0T8  N7    N  N     0  -0.411  -7.3327  -5.0164  -0.2334
 0T8  C18   C  CR16  0  -0.371  -6.6461  -2.9053  -1.1253
 0T8  H6    H  HCR5  0   0.244  -2.1398   4.1431   0.8707
 0T8  H7    H  HCH2  0   0.243  -0.5697   5.6635   1.9204
 0T8  H7A   H  HCH2  0   0.227   0.3111   5.8804   0.4165
 0T8  H8    H  HCH2  0   0.218  -1.0672   5.1255  -1.7994
 0T8  H8A   H  HCH2  0   0.237  -2.5876   4.2682  -1.5389
 0T8  H10   H  HCH2  0   0.237  -3.9681  -1.5095  -0.9626
 0T8  H10A  H  HCH2  0   0.242  -3.6701  -1.8289   0.7380
 0T8  H13   H  HCH2  0   0.245   4.3679  -1.4863  -0.5998
 0T8  H13A  H  HCH2  0   0.240   4.5125  -1.1731   1.1265
 0T8  H15   H  HCH2  0   0.253   6.4917  -0.2682  -1.0232
 0T8  H15A  H  HCH2  0   0.248   6.6385   0.1098   0.6844
 0T8  H21A  H  HCH2  0   0.240   8.1549  -1.7193   1.9086
 0T8  H22   H  HCR6  0   0.263  -7.4740  -4.5448  -2.2302
 0T8  H24   H  HCH2  0   0.270   7.9087  -4.7710  -0.6500
 0T8  H24A  H  HCH2  0   0.271   9.2066  -3.6439  -0.2773
 0T8  H26   H  HCH2  0   0.255   8.4897  -4.1032   1.9982
 0T8  H26A  H  HCH2  0   0.250   6.8414  -4.4199   1.4675
 0T8  H9    H  HCH2  0   0.233   4.4252   1.2871   0.6897
 0T8  H9A   H  HCH2  0   0.239   4.2801   0.9766  -1.0328
 0T8  HN4   H  HNH1  0   0.404   2.2821  -0.4100   0.5567
 0T8  HN2   H  HNH1  0   0.401   0.5996   3.6230  -0.0876
 0T8  H12   H  HCH2  0   0.234  -2.6276   6.9805  -1.5534
 0T8  H12A  H  HCH2  0   0.227  -3.5320   6.1320  -0.3156
 0T8  H11   H  HCH2  0   0.231  -2.2138   7.2474   1.2450
 0T8  H11A  H  HCH2  0   0.232  -1.0407   7.7332   0.0451
 0T8  H3    H  HCR6  0   0.258   0.5073  -1.0262  -0.3708
 0T8  HN5   H  HNH1  0   0.395  -4.2283   0.9754   0.2689
 0T8  H14   H  HCH2  0   0.266  -5.8308  -0.7420   1.3380
 0T8  H14A  H  HCH2  0   0.265  -6.1263  -0.3809  -0.3600
 0T8  H19   H  HCR6  0   0.266  -6.1549  -3.0349   2.2056
 0T8  H23   H  HCR6  0   0.263  -7.1067  -5.2723   1.7943
 0T8  H18   H  HCR6  0   0.265  -6.5449  -2.2733  -1.9989
 0T8  H21   H  HCH2  0   0.249   6.4890  -2.2070   2.2242

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
 0T8  N1   C5    aromatic  1.332  0.020  1.332
 0T8  N1   C1    aromatic  1.329  0.020  1.329
 0T8  N3   C5    aromatic  1.340  0.020  1.340
 0T8  N3   C3    aromatic  1.323  0.020  1.323
 0T8  C4   N4    single    1.344  0.020  1.344
 0T8  C4   O1    double    1.234  0.020  1.234
 0T8  C4   C2    single    1.475  0.020  1.475
 0T8  C5   N5    single    1.342  0.020  1.342
 0T8  C6   C7    single    1.530  0.020  1.530
 0T8  C6   C8    single    1.529  0.020  1.529
 0T8  C6   N2    single    1.443  0.020  1.443
 0T8  C7   C11   single    1.539  0.020  1.539
 0T8  C8   C12   single    1.527  0.020  1.527
 0T8  C10  N5    single    1.444  0.020  1.444
 0T8  C10  C14   single    1.526  0.020  1.526
 0T8  C13  C15   single    1.525  0.020  1.525
 0T8  C13  C9    single    1.520  0.020  1.520
 0T8  C15  N6    single    1.441  0.020  1.441
 0T8  C20  C24   single    1.514  0.020  1.514
 0T8  C20  O25   double    1.222  0.020  1.222
 0T8  C20  N6    single    1.346  0.020  1.346
 0T8  C21  C26   single    1.530  0.020  1.530
 0T8  C21  N6    single    1.450  0.020  1.450
 0T8  C22  N7    aromatic  1.329  0.020  1.329
 0T8  C22  C18   aromatic  1.386  0.020  1.386
 0T8  C24  C26   single    1.525  0.020  1.525
 0T8  C9   N4    single    1.448  0.020  1.448
 0T8  C2   C1    aromatic  1.433  0.020  1.433
 0T8  C2   C3    aromatic  1.383  0.020  1.383
 0T8  C1   N2    single    1.336  0.020  1.336
 0T8  C12  C11   single    1.547  0.020  1.547
 0T8  C14  C16   single    1.499  0.020  1.499
 0T8  C16  C19   aromatic  1.390  0.020  1.390
 0T8  C16  C18   aromatic  1.391  0.020  1.391
 0T8  C19  C23   aromatic  1.387  0.020  1.387
 0T8  C23  N7    aromatic  1.328  0.020  1.328
 0T8  C6   H6    single    0.970  0.020  1.090
 0T8  C7   H7    single    0.970  0.020  1.090
 0T8  C7   H7A   single    0.970  0.020  1.090
 0T8  C8   H8    single    0.970  0.020  1.090
 0T8  C8   H8A   single    0.970  0.020  1.090
 0T8  C10  H10   single    0.970  0.020  1.090
 0T8  C10  H10A  single    0.970  0.020  1.090
 0T8  C13  H13   single    0.970  0.020  1.090
 0T8  C13  H13A  single    0.970  0.020  1.090
 0T8  C15  H15   single    0.970  0.020  1.090
 0T8  C15  H15A  single    0.970  0.020  1.090
 0T8  C21  H21   single    0.970  0.020  1.090
 0T8  C21  H21A  single    0.970  0.020  1.090
 0T8  C22  H22   single    0.930  0.020  1.080
 0T8  C24  H24   single    0.970  0.020  1.090
 0T8  C24  H24A  single    0.970  0.020  1.090
 0T8  C26  H26   single    0.970  0.020  1.090
 0T8  C26  H26A  single    0.970  0.020  1.090
 0T8  C9   H9    single    0.970  0.020  1.090
 0T8  C9   H9A   single    0.970  0.020  1.090
 0T8  N4   HN4   single    0.860  0.020  1.020
 0T8  N2   HN2   single    0.860  0.020  1.020
 0T8  C12  H12   single    0.970  0.020  1.090
 0T8  C12  H12A  single    0.970  0.020  1.090
 0T8  C11  H11   single    0.970  0.020  1.090
 0T8  C11  H11A  single    0.970  0.020  1.090
 0T8  C3   H3    single    0.930  0.020  1.080
 0T8  N5   HN5   single    0.860  0.020  1.020
 0T8  C14  H14   single    0.970  0.020  1.090
 0T8  C14  H14A  single    0.970  0.020  1.090
 0T8  C19  H19   single    0.930  0.020  1.080
 0T8  C23  H23   single    0.930  0.020  1.080
 0T8  C18  H18   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
 0T8  C1    N1   C5   118.32  3.000
 0T8  C3    N3   C5   115.00  3.000
 0T8  C2    C4   O1   122.15  3.000
 0T8  C2    C4   N4   116.82  3.000
 0T8  O1    C4   N4   121.03  3.000
 0T8  N5    C5   N3   117.36  3.000
 0T8  N5    C5   N1   116.43  3.000
 0T8  N3    C5   N1   126.21  3.000
 0T8  H6    C6   N2   108.28  3.000
 0T8  H6    C6   C8   108.57  3.000
 0T8  N2    C6   C8   115.36  3.000
 0T8  H6    C6   C7   109.45  3.000
 0T8  N2    C6   C7   111.90  3.000
 0T8  C8    C6   C7   103.09  3.000
 0T8  H7A   C7   H7   107.02  3.000
 0T8  H7A   C7   C11  110.19  3.000
 0T8  H7    C7   C11  113.12  3.000
 0T8  H7A   C7   C6   109.35  3.000
 0T8  H7    C7   C6   112.30  3.000
 0T8  C11   C7   C6   104.86  3.000
 0T8  H8A   C8   H8   107.71  3.000
 0T8  H8A   C8   C12  113.47  3.000
 0T8  H8    C8   C12  110.81  3.000
 0T8  H8A   C8   C6   112.86  3.000
 0T8  H8    C8   C6   109.15  3.000
 0T8  C12   C8   C6   102.77  3.000
 0T8  H10A  C10  H10  106.80  3.000
 0T8  H10A  C10  C14  109.72  3.000
 0T8  H10   C10  C14  109.73  3.000
 0T8  H10A  C10  N5   110.14  3.000
 0T8  H10   C10  N5   110.88  3.000
 0T8  C14   C10  N5   109.53  3.000
 0T8  H13A  C13  H13  107.19  3.000
 0T8  H13A  C13  C9   109.63  3.000
 0T8  H13   C13  C9   109.86  3.000
 0T8  H13A  C13  C15  109.67  3.000
 0T8  H13   C13  C15  109.33  3.000
 0T8  C9    C13  C15  111.07  3.000
 0T8  H15A  C15  H15  106.95  3.000
 0T8  H15A  C15  N6   108.42  3.000
 0T8  H15   C15  N6   108.74  3.000
 0T8  H15A  C15  C13  110.12  3.000
 0T8  H15   C15  C13  109.98  3.000
 0T8  N6    C15  C13  112.47  3.000
 0T8  N6    C20  O25  125.55  3.000
 0T8  N6    C20  C24  107.80  3.000
 0T8  O25   C20  C24  126.64  3.000
 0T8  H21A  C21  H21  107.66  3.000
 0T8  H21A  C21  N6   110.39  3.000
 0T8  H21   C21  N6   111.03  3.000
 0T8  H21A  C21  C26  112.17  3.000
 0T8  H21   C21  C26  112.41  3.000
 0T8  N6    C21  C26  103.18  3.000
 0T8  H22   C22  C18  119.87  3.000
 0T8  H22   C22  N7   116.54  3.000
 0T8  C18   C22  N7   123.59  3.000
 0T8  H24A  C24  H24  107.33  3.000
 0T8  H24A  C24  C26  112.06  3.000
 0T8  H24   C24  C26  113.99  3.000
 0T8  H24A  C24  C20  108.18  3.000
 0T8  H24   C24  C20  111.22  3.000
 0T8  C26   C24  C20  103.97  3.000
 0T8  H26A  C26  H26  107.80  3.000
 0T8  H26A  C26  C24  109.97  3.000
 0T8  H26   C26  C24  113.47  3.000
 0T8  H26A  C26  C21  109.72  3.000
 0T8  H26   C26  C21  112.14  3.000
 0T8  C24   C26  C21  103.69  3.000
 0T8  C21   N6   C20  114.02  3.000
 0T8  C21   N6   C15  121.83  3.000
 0T8  C20   N6   C15  124.02  3.000
 0T8  H9A   C9   H9   106.84  3.000
 0T8  H9A   C9   N4   109.21  3.000
 0T8  H9    C9   N4   110.72  3.000
 0T8  H9A   C9   C13  109.86  3.000
 0T8  H9    C9   C13  109.89  3.000
 0T8  N4    C9   C13  110.26  3.000
 0T8  HN4   N4   C9   117.25  3.000
 0T8  HN4   N4   C4   119.35  3.000
 0T8  C9    N4   C4   122.41  3.000
 0T8  C3    C2   C1   114.83  3.000
 0T8  C3    C2   C4   122.56  3.000
 0T8  C1    C2   C4   122.54  3.000
 0T8  N2    C1   C2   121.52  3.000
 0T8  N2    C1   N1   118.06  3.000
 0T8  C2    C1   N1   120.41  3.000
 0T8  HN2   N2   C1   115.68  3.000
 0T8  HN2   N2   C6   118.48  3.000
 0T8  C1    N2   C6   124.61  3.000
 0T8  H12A  C12  H12  106.81  3.000
 0T8  H12A  C12  C11  110.11  3.000
 0T8  H12   C12  C11  112.51  3.000
 0T8  H12A  C12  C8   109.73  3.000
 0T8  H12   C12  C8   112.52  3.000
 0T8  C11   C12  C8   105.19  3.000
 0T8  H11A  C11  H11  106.50  3.000
 0T8  H11A  C11  C12  111.33  3.000
 0T8  H11   C11  C12  110.91  3.000
 0T8  H11A  C11  C7   110.73  3.000
 0T8  H11   C11  C7   111.34  3.000
 0T8  C12   C11  C7   106.11  3.000
 0T8  H3    C3   C2   119.89  3.000
 0T8  H3    C3   N3   114.95  3.000
 0T8  C2    C3   N3   125.14  3.000
 0T8  HN5   N5   C10  118.71  3.000
 0T8  HN5   N5   C5   116.30  3.000
 0T8  C10   N5   C5   124.16  3.000
 0T8  H14A  C14  H14  107.38  3.000
 0T8  H14A  C14  C16  109.76  3.000
 0T8  H14   C14  C16  110.03  3.000
 0T8  H14A  C14  C10  109.35  3.000
 0T8  H14   C14  C10  109.47  3.000
 0T8  C16   C14  C10  110.79  3.000
 0T8  C18   C16  C19  117.12  3.000
 0T8  C18   C16  C14  121.31  3.000
 0T8  C19   C16  C14  121.54  3.000
 0T8  H19   C19  C23  119.90  3.000
 0T8  H19   C19  C16  120.84  3.000
 0T8  C23   C19  C16  119.27  3.000
 0T8  H23   C23  N7   116.57  3.000
 0T8  H23   C23  C19  119.84  3.000
 0T8  N7    C23  C19  123.58  3.000
 0T8  C23   N7   C22  117.19  3.000
 0T8  H18   C18  C16  120.89  3.000
 0T8  H18   C18  C22  119.85  3.000
 0T8  C16   C18  C22  119.26  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
 0T8  CONST_01  C3   N3   C5   N1      0.00   0.0  0
 0T8  CONST_02  C3   C2   C1   N1      0.00   0.0  0
 0T8  CONST_03  C1   N1   C5   N3      0.00   0.0  0
 0T8  CONST_04  C1   C2   C3   N3      0.00   0.0  0
 0T8  CONST_05  C2   C1   N1   C5      0.00   0.0  0
 0T8  CONST_06  C2   C3   N3   C5      0.00   0.0  0
 0T8  CONST_07  C19  C23  N7   C22     0.00   0.0  0
 0T8  CONST_08  C19  C16  C18  C22     0.00   0.0  0
 0T8  CONST_09  N7   C23  C19  C16     0.00   0.0  0
 0T8  CONST_10  N7   C22  C18  C16     0.00   0.0  0
 0T8  CONST_11  C18  C16  C19  C23     0.00   0.0  0
 0T8  CONST_12  C18  C22  N7   C23     0.00   0.0  0
 0T8  CONST_13  C24  C20  N6   C21     0.00   0.0  0
 0T8  CONST_14  C4   C2   C1   N1    180.00   0.0  0
 0T8  CONST_15  C4   C2   C3   N3    180.00   0.0  0
 0T8  CONST_16  N2   C1   N1   C5    180.00   0.0  0
 0T8  CONST_17  C14  C16  C18  C22   180.00   0.0  0
 0T8  CONST_18  N5   C5   N1   C1    180.00   0.0  0
 0T8  CONST_19  C3   C2   C1   N2    180.00   0.0  0
 0T8  CONST_20  N5   C5   N3   C3    180.00   0.0  0
 0T8  CONST_21  C23  C19  C16  C14   180.00   0.0  0
 0T8  CONST_22  C6   N2   C1   N1      0.00   0.0  0
 0T8  CONST_23  C2   C1   N2   C6    180.00   0.0  0
 0T8  CONST_24  C24  C20  N6   C15   180.00   0.0  0
 0T8  CONST_25  O25  C20  N6   C21   180.00   0.0  0
 0T8  CONST_26  H3   C3   N3   C5    180.00   0.0  0
 0T8  CONST_27  H23  C23  N7   C22   180.00   0.0  0
 0T8  CONST_28  H22  C22  C18  C16   180.00   0.0  0
 0T8  CONST_29  H18  C18  C16  C19   180.00   0.0  0
 0T8  CONST_30  H19  C19  C23  N7    180.00   0.0  0
 0T8  CONST_31  C10  N5   C5   N1    180.00   0.0  0
 0T8  CONST_32  C10  N5   C5   N3      0.00   0.0  0
 0T8  CONST_33  O25  C20  N6   C15     0.00   0.0  0
 0T8  CONST_34  HN5  N5   C5   N1      0.00   0.0  0
 0T8  CONST_35  HN2  N2   C1   N1    180.00   0.0  0
 0T8  CONST_36  C2   C4   N4   C9    180.00   0.0  0
 0T8  CONST_37  HN4  N4   C4   C2      0.00   0.0  0
 0T8  CONST_38  O1   C4   N4   C9      0.00   0.0  0
 0T8  Var_01    C12  C11  C7   C6    -13.97  30.0  1
 0T8  Var_02    C11  C12  C8   C6     34.03  30.0  1
 0T8  Var_03    C8   C12  C11  C7    -12.45  30.0  1
 0T8  Var_04    C21  C26  C24  C20   -25.60  30.0  1
 0T8  Var_05    C26  C21  N6   C20   -16.89  30.0  1
 0T8  Var_06    N6   C21  C26  C24    25.61  30.0  1
 0T8  Var_07    N6   C20  C24  C26    16.35  30.0  1
 0T8  Var_08    C19  C16  C14  C10    93.93  30.0  2
 0T8  Var_09    C20  N6   C15  C13    99.50  30.0  3
 0T8  Var_10    C1   C2   C4   N4    159.48  30.0  2
 0T8  Var_11    C14  C10  N5   C5    177.68  30.0  1
 0T8  Var_12    C9   C13  C15  N6    177.66  30.0  1
 0T8  Var_13    C16  C14  C10  N5    178.97  30.0  3
 0T8  Var_14    C13  C9   N4   C4   -171.33  30.0  1
 0T8  Var_15    N4   C9   C13  C15   178.82  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
 0T8  chir_01  C6  C7  C8  N2  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
 0T8  plan-1  C6   0.020
 0T8  plan-1  C1   0.020
 0T8  plan-1  N2   0.020
 0T8  plan-1  HN2  0.020
 0T8  plan-2  N1   0.020
 0T8  plan-2  N3   0.020
 0T8  plan-2  C4   0.020
 0T8  plan-2  C5   0.020
 0T8  plan-2  C2   0.020
 0T8  plan-2  C1   0.020
 0T8  plan-2  N2   0.020
 0T8  plan-2  C3   0.020
 0T8  plan-2  N5   0.020
 0T8  plan-2  H3   0.020
 0T8  plan-3  C22  0.020
 0T8  plan-3  C14  0.020
 0T8  plan-3  C16  0.020
 0T8  plan-3  C19  0.020
 0T8  plan-3  C23  0.020
 0T8  plan-3  N7   0.020
 0T8  plan-3  C18  0.020
 0T8  plan-3  H22  0.020
 0T8  plan-3  H19  0.020
 0T8  plan-3  H23  0.020
 0T8  plan-3  H18  0.020
 0T8  plan-4  C5   0.020
 0T8  plan-4  C10  0.020
 0T8  plan-4  N5   0.020
 0T8  plan-4  HN5  0.020
 0T8  plan-5  C4   0.020
 0T8  plan-5  C9   0.020
 0T8  plan-5  N4   0.020
 0T8  plan-5  O1   0.020
 0T8  plan-5  C2   0.020
 0T8  plan-5  HN4  0.020
 0T8  plan-6  C15  0.020
 0T8  plan-6  C20  0.020
 0T8  plan-6  C21  0.020
 0T8  plan-6  C24  0.020
 0T8  plan-6  O25  0.020
 0T8  plan-6  N6   0.020

