# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:56:10 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C
#
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
 0K6  0K6  7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide  ligand  63  33  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0K6
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
 0K6  O2   O  O     0  -0.471   6.4735   2.8829  -1.0470
 0K6  C19  C  C     0   0.459   6.0921   2.0715  -0.2168
 0K6  N7   N  NH2   0  -0.801   6.8520   1.6584   0.8128
 0K6  C18  C  CR5   0   0.237   4.7138   1.5287  -0.2867
 0K6  N6   N  NR5   0  -0.579   4.3134   0.2381   0.0633
 0K6  C13  C  CR15  0  -0.113   5.1585  -0.9377   0.2472
 0K6  C17  C  CH2   0  -0.456   4.8996  -1.6983   1.5727
 0K6  C16  C  CH2   0  -0.440   4.6171  -3.1479   1.1665
 0K6  C15  C  CH2   0  -0.452   5.3214  -3.3011  -0.1813
 0K6  C14  C  CH2   0  -0.445   5.0240  -1.9780  -0.8796
 0K6  C20  C  CR15  0  -0.428   3.6275   2.2891  -0.6065
 0K6  C21  C  CR56  0  -0.045   2.4880   1.4581  -0.4315
 0K6  C12  C  CR56  0   0.538   2.9606   0.1930  -0.0283
 0K6  N5   N  N     0  -0.499   2.1957  -0.8583   0.2101
 0K6  C22  C  CR16  0  -0.052   1.1073   1.5587  -0.5434
 0K6  N8   N  N     0  -0.465   0.3181   0.5315  -0.2943
 0K6  C11  C  CR6   0   0.567   0.8925  -0.6293   0.0662
 0K6  N4   N  NH1   0  -0.761   0.0876  -1.6926   0.3154
 0K6  C10  C  CR5   0   0.221  -1.3016  -1.7542   0.2924
 0K6  C9   C  CR15  0  -0.105  -2.0063  -2.9381   0.1906
 0K6  N3   N  NR5   0  -0.455  -3.3326  -2.6645   0.2729
 0K6  C8   C  CH3   0  -0.515  -4.3625  -3.6811   0.2127
 0K6  C23  C  CR15  0  -0.386  -2.2526  -0.7225   0.4213
 0K6  C7   C  CR5   0   0.220  -3.5014  -1.3173   0.3991
 0K6  C1   C  C     0   0.497  -4.8126  -0.7082   0.6809
 0K6  O1   O  O     0  -0.496  -5.6279  -1.2969   1.3856
 0K6  N1   N  NT    0  -0.468  -5.0345   0.5378   0.2040
 0K6  C6   C  CH2   0  -0.324  -4.4124   1.1362  -0.9645
 0K6  C5   C  CH2   0  -0.277  -3.9887   2.5620  -0.6647
 0K6  N2   N  NT    0  -0.415  -5.1209   3.3411  -0.2055
 0K6  C4   C  CH3   0  -0.518  -4.7602   4.7194   0.0334
 0K6  C3   C  CH2   0  -0.279  -5.7245   2.7354   0.9637
 0K6  C2   C  CH2   0  -0.310  -6.1675   1.3099   0.6784
 0K6  H1   H  HNH2  0   0.413   6.4543   1.1896   1.6092
 0K6  H2   H  HNH2  0   0.410   7.7624   2.0700   0.9449
 0K6  H3   H  HCR5  0   0.274   6.1837  -0.5764   0.2449
 0K6  H4   H  HCH2  0   0.241   5.7923  -1.6431   2.1985
 0K6  H5   H  HCH2  0   0.248   4.0836  -1.2603   2.1458
 0K6  H6   H  HCH2  0   0.231   4.9588  -3.8669   1.9120
 0K6  H7   H  HCH2  0   0.227   3.5427  -3.2912   1.0341
 0K6  H8   H  HCH2  0   0.222   6.3988  -3.4208  -0.0343
 0K6  H9   H  HCH2  0   0.236   4.9739  -4.1640  -0.7509
 0K6  H10  H  HCH2  0   0.242   4.0067  -1.9917  -1.2732
 0K6  H11  H  HCH2  0   0.243   5.6982  -1.7602  -1.7085
 0K6  H12  H  HCR5  0   0.268   3.6476   3.3326  -0.8770
 0K6  H13  H  HCR6  0   0.268   0.6265   2.4846  -0.8427
 0K6  H14  H  HNH1  0   0.401   0.5763  -2.5457   0.5360
 0K6  H15  H  HCR5  0   0.287  -1.6491  -3.9471   0.0567
 0K6  H16  H  HCH3  0   0.256  -5.1874  -3.3581  -0.4165
 0K6  H17  H  HCH3  0   0.255  -3.9347  -4.5795  -0.2242
 0K6  H18  H  HCH3  0   0.254  -4.7461  -3.9173   1.2027
 0K6  H19  H  HCR5  0   0.272  -2.0553   0.3285   0.5358
 0K6  H20  H  HCH2  0   0.274  -3.5606   0.5486  -1.2937
 0K6  H21  H  HCH2  0   0.249  -5.1433   1.1426  -1.7815
 0K6  H22  H  HCH2  0   0.196  -3.1662   2.5522   0.0740
 0K6  H23  H  HCH2  0   0.244  -3.5932   3.0109  -1.5788
 0K6  H25  H  HCH3  0   0.234  -4.3708   5.1689  -0.8811
 0K6  H26  H  HCH3  0   0.234  -5.6406   5.2881   0.3364
 0K6  H27  H  HCH3  0   0.194  -3.9975   4.8393   0.8186
 0K6  H28  H  HCH2  0   0.196  -5.0339   2.7289   1.8257
 0K6  H29  H  HCH2  0   0.243  -6.5987   3.3209   1.2583
 0K6  H30  H  HCH2  0   0.236  -6.9633   1.3087  -0.0749
 0K6  H31  H  HCH2  0   0.263  -6.5664   0.8624   1.5848

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
 0K6  C5   C6   single    1.517  0.020  1.517
 0K6  C5   N2   single    1.449  0.020  1.449
 0K6  C6   N1   single    1.453  0.020  1.453
 0K6  N2   C4   single    1.445  0.020  1.445
 0K6  N2   C3   single    1.448  0.020  1.448
 0K6  O1   C1   double    1.228  0.020  1.228
 0K6  N1   C1   single    1.353  0.020  1.353
 0K6  N1   C2   single    1.451  0.020  1.451
 0K6  C8   N3   single    1.448  0.020  1.448
 0K6  C3   C2   single    1.520  0.020  1.520
 0K6  C1   C7   single    1.473  0.020  1.473
 0K6  C15  C16  single    1.528  0.020  1.528
 0K6  C15  C14  single    1.525  0.020  1.525
 0K6  C16  C17  single    1.532  0.020  1.532
 0K6  N3   C7   aromatic  1.364  0.020  1.364
 0K6  N3   C9   aromatic  1.357  0.020  1.357
 0K6  C7   C23  aromatic  1.383  0.020  1.383
 0K6  C14  C13  single    1.540  0.020  1.540
 0K6  C17  C13  single    1.550  0.020  1.550
 0K6  C9   C10  aromatic  1.382  0.020  1.382
 0K6  C23  C10  aromatic  1.409  0.020  1.409
 0K6  C13  N6   single    1.460  0.020  1.460
 0K6  C10  N4   single    1.391  0.020  1.391
 0K6  N7   C19  single    1.345  0.020  1.345
 0K6  N6   C12  aromatic  1.357  0.020  1.357
 0K6  N6   C18  aromatic  1.396  0.020  1.396
 0K6  N5   C12  aromatic  1.322  0.020  1.322
 0K6  N5   C11  aromatic  1.331  0.020  1.331
 0K6  N4   C11  single    1.357  0.020  1.357
 0K6  C12  C21  aromatic  1.409  0.020  1.409
 0K6  C19  C18  single    1.483  0.020  1.483
 0K6  C19  O2   double    1.222  0.020  1.222
 0K6  C11  N8   aromatic  1.344  0.020  1.344
 0K6  C18  C20  aromatic  1.364  0.020  1.364
 0K6  C21  C20  aromatic  1.421  0.020  1.421
 0K6  C21  C22  aromatic  1.389  0.020  1.389
 0K6  N8   C22  aromatic  1.319  0.020  1.319
 0K6  N7   H1   single    0.890  0.020  1.040
 0K6  N7   H2   single    0.890  0.020  1.040
 0K6  C13  H3   single    0.970  0.020  1.090
 0K6  C17  H4   single    0.970  0.020  1.090
 0K6  C17  H5   single    0.970  0.020  1.090
 0K6  C16  H6   single    0.970  0.020  1.090
 0K6  C16  H7   single    0.970  0.020  1.090
 0K6  C15  H8   single    0.970  0.020  1.090
 0K6  C15  H9   single    0.970  0.020  1.090
 0K6  C14  H10  single    0.970  0.020  1.090
 0K6  C14  H11  single    0.970  0.020  1.090
 0K6  C20  H12  single    0.930  0.020  1.080
 0K6  C22  H13  single    0.930  0.020  1.080
 0K6  N4   H14  single    0.860  0.020  1.020
 0K6  C9   H15  single    0.930  0.020  1.080
 0K6  C8   H16  single    0.970  0.020  1.090
 0K6  C8   H17  single    0.970  0.020  1.090
 0K6  C8   H18  single    0.970  0.020  1.090
 0K6  C23  H19  single    0.930  0.020  1.080
 0K6  C6   H20  single    0.970  0.020  1.090
 0K6  C6   H21  single    0.970  0.020  1.090
 0K6  C5   H22  single    0.970  0.020  1.090
 0K6  C5   H23  single    0.970  0.020  1.090
 0K6  C4   H25  single    0.970  0.020  1.090
 0K6  C4   H26  single    0.970  0.020  1.090
 0K6  C4   H27  single    0.970  0.020  1.090
 0K6  C3   H28  single    0.970  0.020  1.090
 0K6  C3   H29  single    0.970  0.020  1.090
 0K6  C2   H30  single    0.970  0.020  1.090
 0K6  C2   H31  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
 0K6  C18  C19  N7   116.67  3.000
 0K6  C18  C19  O2   120.07  3.000
 0K6  N7   C19  O2   123.22  3.000
 0K6  H2   N7   H1   116.33  3.000
 0K6  H2   N7   C19  119.04  3.000
 0K6  H1   N7   C19  121.73  3.000
 0K6  C20  C18  N6   110.23  3.000
 0K6  C20  C18  C19  123.17  3.000
 0K6  N6   C18  C19  126.38  3.000
 0K6  C12  N6   C13  123.99  3.000
 0K6  C12  N6   C18  107.45  3.000
 0K6  C13  N6   C18  127.61  3.000
 0K6  H3   C13  C14  107.79  3.000
 0K6  H3   C13  C17  108.81  3.000
 0K6  C14  C13  C17  106.25  3.000
 0K6  H3   C13  N6   106.14  3.000
 0K6  C17  C13  N6   113.98  3.000
 0K6  C14  C13  N6   113.67  3.000
 0K6  H5   C17  H4   106.90  3.000
 0K6  H5   C17  C16  112.46  3.000
 0K6  H4   C17  C16  110.53  3.000
 0K6  H5   C17  C13  112.19  3.000
 0K6  H4   C17  C13  109.20  3.000
 0K6  C16  C17  C13  105.57  3.000
 0K6  H7   C16  H6   107.74  3.000
 0K6  H7   C16  C15  109.47  3.000
 0K6  H6   C16  C15  113.10  3.000
 0K6  H7   C16  C17  109.74  3.000
 0K6  H6   C16  C17  112.63  3.000
 0K6  C15  C16  C17  104.11  3.000
 0K6  H9   C15  H8   107.30  3.000
 0K6  H9   C15  C14  112.64  3.000
 0K6  H8   C15  C14  110.39  3.000
 0K6  H9   C15  C16  113.14  3.000
 0K6  H8   C15  C16  110.26  3.000
 0K6  C14  C15  C16  103.12  3.000
 0K6  H11  C14  H10  107.75  3.000
 0K6  H11  C14  C15  113.63  3.000
 0K6  H10  C14  C15  109.64  3.000
 0K6  H11  C14  C13  111.55  3.000
 0K6  H10  C14  C13  110.73  3.000
 0K6  C15  C14  C13  103.53  3.000
 0K6  H12  C20  C21  127.71  3.000
 0K6  H12  C20  C18  125.70  3.000
 0K6  C21  C20  C18  106.48  3.000
 0K6  C22  C21  C12  114.93  3.000
 0K6  C22  C21  C20  138.14  3.000
 0K6  C12  C21  C20  106.93  3.000
 0K6  N5   C12  C21  124.85  3.000
 0K6  C21  C12  N6   108.90  3.000
 0K6  N5   C12  N6   126.25  3.000
 0K6  C11  N5   C12  114.23  3.000
 0K6  H13  C22  N8   116.83  3.000
 0K6  H13  C22  C21  121.63  3.000
 0K6  N8   C22  C21  121.54  3.000
 0K6  C11  N8   C22  117.87  3.000
 0K6  N4   C11  N8   118.20  3.000
 0K6  N8   C11  N5   126.57  3.000
 0K6  N4   C11  N5   115.23  3.000
 0K6  H14  N4   C10  116.78  3.000
 0K6  H14  N4   C11  114.58  3.000
 0K6  C10  N4   C11  128.63  3.000
 0K6  C23  C10  C9   106.85  3.000
 0K6  C23  C10  N4   129.81  3.000
 0K6  C9   C10  N4   123.28  3.000
 0K6  H15  C9   N3   121.33  3.000
 0K6  H15  C9   C10  129.93  3.000
 0K6  N3   C9   C10  108.74  3.000
 0K6  C7   N3   C8   127.54  3.000
 0K6  C7   N3   C9   109.02  3.000
 0K6  C8   N3   C9   123.44  3.000
 0K6  H18  C8   H17  108.98  3.000
 0K6  H18  C8   H16  108.90  3.000
 0K6  H17  C8   H16  108.17  3.000
 0K6  H18  C8   N3   111.43  3.000
 0K6  H17  C8   N3   108.49  3.000
 0K6  H16  C8   N3   110.81  3.000
 0K6  H19  C23  C7   125.97  3.000
 0K6  H19  C23  C10  126.98  3.000
 0K6  C7   C23  C10  107.04  3.000
 0K6  C1   C7   C23  128.52  3.000
 0K6  C23  C7   N3   108.33  3.000
 0K6  C1   C7   N3   122.44  3.000
 0K6  N1   C1   O1   122.35  3.000
 0K6  N1   C1   C7   117.36  3.000
 0K6  O1   C1   C7   120.17  3.000
 0K6  C2   N1   C6   112.23  3.000
 0K6  C2   N1   C1   120.21  3.000
 0K6  C6   N1   C1   126.36  3.000
 0K6  H21  C6   H20  107.47  3.000
 0K6  H21  C6   C5   109.14  3.000
 0K6  H20  C6   C5   110.45  3.000
 0K6  H21  C6   N1   108.44  3.000
 0K6  H20  C6   N1   110.91  3.000
 0K6  C5   C6   N1   110.34  3.000
 0K6  H23  C5   H22  107.06  3.000
 0K6  H23  C5   N2   109.09  3.000
 0K6  H22  C5   N2   111.99  3.000
 0K6  H23  C5   C6   108.77  3.000
 0K6  H22  C5   C6   109.35  3.000
 0K6  N2   C5   C6   110.47  3.000
 0K6  C3   N2   C4   111.69  3.000
 0K6  C3   N2   C5   110.88  3.000
 0K6  C4   N2   C5   111.73  3.000
 0K6  H27  C4   H26  107.71  3.000
 0K6  H27  C4   H25  107.80  3.000
 0K6  H26  C4   H25  107.82  3.000
 0K6  H27  C4   N2   113.25  3.000
 0K6  H26  C4   N2   109.98  3.000
 0K6  H25  C4   N2   110.10  3.000
 0K6  H29  C3   H28  107.03  3.000
 0K6  H29  C3   C2   108.67  3.000
 0K6  H28  C3   C2   108.86  3.000
 0K6  H29  C3   N2   109.08  3.000
 0K6  H28  C3   N2   111.83  3.000
 0K6  C2   C3   N2   111.24  3.000
 0K6  H31  C2   H30  107.84  3.000
 0K6  H31  C2   C3   109.68  3.000
 0K6  H30  C2   C3   109.98  3.000
 0K6  H31  C2   N1   109.89  3.000
 0K6  H30  C2   N1   109.98  3.000
 0K6  C3   C2   N1   109.45  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
 0K6  CONST_01  N5   C12  N6   C18   180.00   0.0  0
 0K6  CONST_02  C21  C12  N6   C18     0.00   0.0  0
 0K6  CONST_03  C12  C21  C20  C18     0.00   0.0  0
 0K6  CONST_04  C22  C21  C20  C18   180.00   0.0  0
 0K6  CONST_05  C11  N5   C12  N6    180.00   0.0  0
 0K6  CONST_06  C20  C21  C12  N6      0.00   0.0  0
 0K6  CONST_07  C22  C21  C12  N6    180.00   0.0  0
 0K6  CONST_08  C21  C20  C18  N6      0.00   0.0  0
 0K6  CONST_09  C12  N6   C18  C20     0.00   0.0  0
 0K6  CONST_10  N5   C12  C21  C20   180.00   0.0  0
 0K6  CONST_11  N8   C22  C21  C20   180.00   0.0  0
 0K6  CONST_12  C11  N5   C12  C21     0.00   0.0  0
 0K6  CONST_13  C11  N8   C22  C21     0.00   0.0  0
 0K6  CONST_14  N8   C11  N5   C12     0.00   0.0  0
 0K6  CONST_15  N8   C22  C21  C12     0.00   0.0  0
 0K6  CONST_16  C22  C21  C12  N5      0.00   0.0  0
 0K6  CONST_17  C22  N8   C11  N5      0.00   0.0  0
 0K6  CONST_18  C7   N3   C9   C10     0.00   0.0  0
 0K6  CONST_19  N3   C7   C23  C10     0.00   0.0  0
 0K6  CONST_20  C23  C7   N3   C9      0.00   0.0  0
 0K6  CONST_21  C7   C23  C10  C9      0.00   0.0  0
 0K6  CONST_22  C23  C10  C9   N3      0.00   0.0  0
 0K6  CONST_23  N5   C12  N6   C13     0.00   0.0  0
 0K6  CONST_24  C21  C12  N6   C13   180.00   0.0  0
 0K6  CONST_25  C20  C18  N6   C13   180.00   0.0  0
 0K6  CONST_27  C12  N6   C18  C19   180.00   0.0  0
 0K6  CONST_28  C21  C20  C18  C19   180.00   0.0  0
 0K6  CONST_29  N4   C11  N5   C12   180.00   0.0  0
 0K6  CONST_30  N4   C11  N8   C22   180.00   0.0  0
 0K6  CONST_31  N3   C9   C10  N4    180.00   0.0  0
 0K6  CONST_32  C7   C23  C10  N4    180.00   0.0  0
 0K6  CONST_33  C8   N3   C9   C10   180.00   0.0  0
 0K6  CONST_34  C1   C7   C23  C10   180.00   0.0  0
 0K6  CONST_35  C1   C7   N3   C9    180.00   0.0  0
 0K6  CONST_36  C23  C7   N3   C8    180.00   0.0  0
 0K6  CONST_38  C2   N1   C1   C7    180.00   0.0  0
 0K6  CONST_39  H12  C20  C18  N6    180.00   0.0  0
 0K6  CONST_40  H13  C22  C21  C20     0.00   0.0  0
 0K6  CONST_41  H19  C23  C10  C9    180.00   0.0  0
 0K6  CONST_42  H15  C9   C10  C23   180.00   0.0  0
 0K6  CONST_44  C2   N1   C1   O1      0.00   0.0  0
 0K6  CONST_45  H1   N7   C19  C18     0.00   0.0  0
 0K6  CONST_46  H2   N7   C19  C18   180.00   0.0  0
 0K6  Var_01    C16  C15  C14  C13    39.93  30.0  1
 0K6  Var_02    C15  C16  C17  C13    24.91  30.0  1
 0K6  Var_03    C14  C15  C16  C17   -40.44  30.0  1
 0K6  Var_04    N2   C5   C6   N1    -56.12  30.0  1
 0K6  Var_05    N2   C3   C2   N1     56.32  30.0  1
 0K6  Var_06    C3   N2   C5   C6     57.17  30.0  1
 0K6  Var_07    C3   C2   N1   C6    -56.16  30.0  1
 0K6  Var_08    C2   N1   C6   C5     56.57  30.0  1
 0K6  Var_09    C2   C3   N2   C5    -57.71  30.0  1
 0K6  Var_10    C10  N4   C11  N5    177.74  30.0  2
 0K6  Var_11    C9   C10  N4   C11   161.18  30.0  2
 0K6  Var_12    N1   C1   C7   N3   -150.34  30.0  2
 0K6  Var_13    N6   C18  C19  O2    145.86  30.0  2
 0K6  Var_14    H16  C8   N3   C9   -137.08  30.0  2
 0K6  Var_15    H25  C4   N2   C5     58.93  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
 0K6  chir_01  C13  C14  C17  N6  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
 0K6  plan-1  N4   0.020
 0K6  plan-1  C10  0.020
 0K6  plan-1  C9   0.020
 0K6  plan-1  N3   0.020
 0K6  plan-1  C8   0.020
 0K6  plan-1  C23  0.020
 0K6  plan-1  C7   0.020
 0K6  plan-1  C1   0.020
 0K6  plan-1  H15  0.020
 0K6  plan-1  H19  0.020
 0K6  plan-2  O2   0.020
 0K6  plan-2  C19  0.020
 0K6  plan-2  N7   0.020
 0K6  plan-2  C18  0.020
 0K6  plan-2  H1   0.020
 0K6  plan-2  H2   0.020
 0K6  plan-3  C19  0.020
 0K6  plan-3  C18  0.020
 0K6  plan-3  N6   0.020
 0K6  plan-3  C13  0.020
 0K6  plan-3  C20  0.020
 0K6  plan-3  C21  0.020
 0K6  plan-3  C12  0.020
 0K6  plan-3  N5   0.020
 0K6  plan-3  C22  0.020
 0K6  plan-3  N8   0.020
 0K6  plan-3  C11  0.020
 0K6  plan-3  N4   0.020
 0K6  plan-3  H12  0.020
 0K6  plan-3  H13  0.020
 0K6  plan-4  C7   0.020
 0K6  plan-4  C1   0.020
 0K6  plan-4  O1   0.020
 0K6  plan-4  N1   0.020
 0K6  plan-4  C6   0.020
 0K6  plan-4  C2   0.020

