# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 19:22:25 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)c2
#
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
 1H4  1H4  N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide  ligand  65  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1H4
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
 1H4  C14  C  CH2   0  -0.483   -2.1742   5.0559  -0.9408
 1H4  C11  C  CR16  0  -0.051    1.0323   3.9477   0.2414
 1H4  C10  C  CR6   0   0.594    1.5315   1.7565   0.2014
 1H4  C12  C  CR6   0  -0.088   -0.3150   3.7048   0.2479
 1H4  C13  C  CH1   0  -0.336   -1.3462   4.7685   0.2866
 1H4  C01  C  C     0  -0.423   -8.8254  -2.9827   0.6806
 1H4  C02  C  C     0  -0.458  -10.0888  -2.5161  -0.0646
 1H4  C03  C  C     0  -0.422   -9.2003  -1.5438  -0.8609
 1H4  C04  C  C     0  -0.401   -8.1350  -1.6681   0.2484
 1H4  C05  C  C     0   0.568   -6.6918  -1.7524  -0.1775
 1H4  O01  O  O     0  -0.504   -6.3336  -2.4880  -1.0899
 1H4  N01  N  NH1   0  -0.645   -5.8440  -0.9724   0.5135
 1H4  C06  C  CH2   0  -0.252   -4.4175  -0.9122   0.2928
 1H4  C07  C  CH2   0  -0.504   -3.9113   0.5195   0.3845
 1H4  C08  C  CH2   0  -0.240   -2.4073   0.5863   0.1759
 1H4  C09  C  CR6   0   0.536   -0.6714   2.3268   0.2345
 1H4  N03  N  N     0  -0.534    0.2524   1.3748   0.2052
 1H4  N04  N  N     0  -0.500    1.9786   2.9999   0.2182
 1H4  C15  C  CH2   0  -0.492   -1.1529   6.0435  -0.4729
 1H4  N05  N  NH1   0  -0.775    2.4084   0.7071   0.1718
 1H4  C16  C  CR6   0   0.394    3.7945   0.6595   0.1372
 1H4  C17  C  CR16  0  -0.431    4.3566  -0.6191   0.0403
 1H4  C18  C  CR6   0   0.382    5.7349  -0.7961  -0.0022
 1H4  C19  C  CR16  0  -0.350    6.5719   0.3195   0.0734
 1H4  C20  C  CR16  0  -0.236    6.0079   1.5789   0.1780
 1H4  C21  C  CR16  0  -0.333    4.6354   1.7732   0.2061
 1H4  N    N  NT    0  -0.581    6.3047  -2.0755  -0.0930
 1H4  C22  C  CH2   0  -0.285    7.6638  -2.3328   0.3748
 1H4  C23  C  CH2   0  -0.477    7.7558  -3.8546   0.3565
 1H4  C24  C  CH2   0  -0.585    6.8081  -4.2445  -0.7676
 1H4  C    C  C     0   0.525    5.7903  -3.1284  -0.7959
 1H4  O    O  O     0  -0.471    4.7188  -3.1509  -1.3692
 1H4  H1   H  HCH2  0   0.253   -1.9517   4.4922  -1.8386
 1H4  H2   H  HCH2  0   0.257   -3.2218   5.2911  -0.8033
 1H4  H3   H  HCR6  0   0.255    1.3907   4.9726   0.2519
 1H4  H4   H  HCH1  0   0.280   -1.8796   4.8590   1.2298
 1H4  H6   H  H     0   0.233   -8.3707  -3.8461   0.1937
 1H4  H7   H  H     0   0.232  -10.6502  -3.2627  -0.6258
 1H4  H8   H  H     0   0.229  -10.7767  -1.9881   0.5972
 1H4  H9   H  H     0   0.232   -8.8499  -1.9944  -1.7899
 1H4  H10  H  H     0   0.238   -9.5832  -0.5458  -1.0733
 1H4  H11  H  H     0   0.261   -8.2837  -0.8975   1.0082
 1H4  H12  H  HNH1  0   0.398   -6.2139  -0.4385   1.2837
 1H4  H13  H  HCH2  0   0.237   -3.8937  -1.5405   1.0208
 1H4  H14  H  HCH2  0   0.247   -4.2070  -1.3232  -0.6938
 1H4  H15  H  HCH2  0   0.244   -4.4195   1.1296  -0.3679
 1H4  H16  H  HCH2  0   0.244   -4.1590   0.9400   1.3639
 1H4  H17  H  HCH2  0   0.237   -1.8969  -0.0092   0.9363
 1H4  H18  H  HCH2  0   0.231   -2.1439   0.1502  -0.7936
 1H4  H20  H  HCH2  0   0.252   -0.2516   6.1498  -1.0633
 1H4  H21  H  HCH2  0   0.257   -1.4962   6.9621  -0.0160
 1H4  H22  H  HNH1  0   0.403    1.9446  -0.1878   0.1397
 1H4  H23  H  HCR6  0   0.276    3.6981  -1.4747   0.0103
 1H4  H24  H  HCR6  0   0.268    7.6474   0.2154   0.0442
 1H4  H25  H  HCR6  0   0.256    6.6590   2.4417   0.2353
 1H4  H26  H  HCR6  0   0.281    4.2252   2.7660   0.2838
 1H4  H27  H  HCH2  0   0.249    8.3985  -1.8804  -0.2975
 1H4  H28  H  HCH2  0   0.261    8.7768  -4.1967   0.2012
 1H4  H29  H  HCH2  0   0.278    7.3155  -4.2607  -1.7373
 1H4  H30  H  HCH2  0   0.279    6.3253  -5.2122  -0.6373
 1H4  H31  H  HCH2  0   0.264    7.8124  -1.9114   1.3688
 1H4  H32  H  HCH2  0   0.254    7.4045  -4.2609   1.3057
 1H4  N02  N  NH1   0  -0.675   -1.9595   1.9582   0.2552
 1H4  H5   H  H     0   0.238   -8.8973  -3.1773   1.7504
 1H4  H19  H  HNH1  0   0.412   -2.6520   2.6855   0.1835

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
 1H4  C23  C22  single    1.525  0.020  1.525
 1H4  C23  C24  single    1.521  0.020  1.521
 1H4  C22  N    single    1.460  0.020  1.460
 1H4  C24  C    single    1.511  0.020  1.511
 1H4  N    C    single    1.366  0.020  1.366
 1H4  N    C18  single    1.404  0.020  1.404
 1H4  C    O    double    1.215  0.020  1.215
 1H4  C19  C18  aromatic  1.397  0.020  1.397
 1H4  C19  C20  aromatic  1.384  0.020  1.384
 1H4  C18  C17  aromatic  1.390  0.020  1.390
 1H4  C20  C21  aromatic  1.386  0.020  1.386
 1H4  C17  C16  aromatic  1.400  0.020  1.400
 1H4  C21  C16  aromatic  1.397  0.020  1.397
 1H4  C16  N05  single    1.387  0.020  1.387
 1H4  C07  C08  single    1.520  0.020  1.520
 1H4  C07  C06  single    1.521  0.020  1.521
 1H4  N05  C10  single    1.368  0.020  1.368
 1H4  C08  N02  single    1.445  0.020  1.445
 1H4  N03  C10  aromatic  1.335  0.020  1.335
 1H4  N03  C09  aromatic  1.327  0.020  1.327
 1H4  C06  N01  single    1.445  0.020  1.445
 1H4  C10  N04  aromatic  1.321  0.020  1.321
 1H4  N01  C05  single    1.343  0.020  1.343
 1H4  C01  C02  single    1.539  0.020  1.539
 1H4  C01  C04  single    1.547  0.020  1.547
 1H4  N02  C09  single    1.340  0.020  1.340
 1H4  C09  C12  aromatic  1.423  0.020  1.423
 1H4  C02  C03  single    1.539  0.020  1.539
 1H4  N04  C11  aromatic  1.340  0.020  1.340
 1H4  C05  C04  single    1.507  0.020  1.507
 1H4  C05  O01  double    1.225  0.020  1.225
 1H4  C04  C03  single    1.543  0.020  1.543
 1H4  C11  C12  aromatic  1.369  0.020  1.369
 1H4  C12  C13  single    1.482  0.020  1.482
 1H4  C13  C14  single    1.508  0.020  1.508
 1H4  C13  C15  single    1.497  0.020  1.497
 1H4  C14  C15  single    1.496  0.020  1.496
 1H4  C14  H1   single    0.970  0.020  1.090
 1H4  C14  H2   single    0.970  0.020  1.090
 1H4  C11  H3   single    0.930  0.020  1.080
 1H4  C13  H4   single    0.970  0.020  1.090
 1H4  C01  H5   single    0.970  0.020  1.090
 1H4  C01  H6   single    0.970  0.020  1.090
 1H4  C02  H7   single    0.970  0.020  1.090
 1H4  C02  H8   single    0.970  0.020  1.090
 1H4  C03  H9   single    0.970  0.020  1.090
 1H4  C03  H10  single    0.970  0.020  1.090
 1H4  C04  H11  single    0.970  0.020  1.090
 1H4  N01  H12  single    0.860  0.020  1.020
 1H4  C06  H13  single    0.970  0.020  1.090
 1H4  C06  H14  single    0.970  0.020  1.090
 1H4  C07  H15  single    0.970  0.020  1.090
 1H4  C07  H16  single    0.970  0.020  1.090
 1H4  C08  H17  single    0.970  0.020  1.090
 1H4  C08  H18  single    0.970  0.020  1.090
 1H4  N02  H19  single    0.860  0.020  1.020
 1H4  C15  H20  single    0.970  0.020  1.090
 1H4  C15  H21  single    0.970  0.020  1.090
 1H4  N05  H22  single    0.860  0.020  1.020
 1H4  C17  H23  single    0.930  0.020  1.080
 1H4  C19  H24  single    0.930  0.020  1.080
 1H4  C20  H25  single    0.930  0.020  1.080
 1H4  C21  H26  single    0.930  0.020  1.080
 1H4  C22  H27  single    0.970  0.020  1.090
 1H4  C23  H28  single    0.970  0.020  1.090
 1H4  C24  H29  single    0.970  0.020  1.090
 1H4  C24  H30  single    0.970  0.020  1.090
 1H4  C22  H31  single    0.970  0.020  1.090
 1H4  C23  H32  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
 1H4  H2   C14  H1   114.66  3.000
 1H4  H2   C14  C15  118.53  3.000
 1H4  H1   C14  C15  117.56  3.000
 1H4  H2   C14  C13  117.99  3.000
 1H4  H1   C14  C13  117.55  3.000
 1H4  C15  C14  C13   59.76  3.000
 1H4  H3   C11  N04  115.78  3.000
 1H4  H3   C11  C12  119.49  3.000
 1H4  N04  C11  C12  124.73  3.000
 1H4  N05  C10  N04  120.35  3.000
 1H4  N04  C10  N03  126.39  3.000
 1H4  N05  C10  N03  113.26  3.000
 1H4  C09  C12  C13  121.39  3.000
 1H4  C13  C12  C11  123.89  3.000
 1H4  C09  C12  C11  114.71  3.000
 1H4  H4   C13  C15  115.64  3.000
 1H4  H4   C13  C12  115.07  3.000
 1H4  C15  C13  C12  120.55  3.000
 1H4  H4   C13  C14  114.88  3.000
 1H4  C15  C13  C14   59.71  3.000
 1H4  C12  C13  C14  119.83  3.000
 1H4  H6   C01  H5   108.93  3.000
 1H4  H6   C01  C04  111.22  3.000
 1H4  H5   C01  C04  117.10  3.000
 1H4  H6   C01  C02  111.47  3.000
 1H4  H5   C01  C02  118.38  3.000
 1H4  C04  C01  C02   88.48  3.000
 1H4  H8   C02  H7   108.62  3.000
 1H4  H8   C02  C03  111.84  3.000
 1H4  H7   C02  C03  117.63  3.000
 1H4  H8   C02  C01  111.75  3.000
 1H4  H7   C02  C01  117.68  3.000
 1H4  C03  C02  C01   88.18  3.000
 1H4  H10  C03  H9   108.99  3.000
 1H4  H10  C03  C04  117.16  3.000
 1H4  H9   C03  C04  110.94  3.000
 1H4  H10  C03  C02  118.46  3.000
 1H4  H9   C03  C02  111.42  3.000
 1H4  C04  C03  C02   88.61  3.000
 1H4  H11  C04  C05  111.49  3.000
 1H4  H11  C04  C03  110.44  3.000
 1H4  C05  C04  C03  117.55  3.000
 1H4  H11  C04  C01  110.15  3.000
 1H4  C03  C04  C01   87.77  3.000
 1H4  C05  C04  C01  117.32  3.000
 1H4  N01  C05  O01  123.16  3.000
 1H4  O01  C05  C04  121.59  3.000
 1H4  N01  C05  C04  115.25  3.000
 1H4  H12  N01  C06  117.21  3.000
 1H4  H12  N01  C05  117.98  3.000
 1H4  C06  N01  C05  124.66  3.000
 1H4  H14  C06  H13  107.05  3.000
 1H4  H14  C06  C07  110.20  3.000
 1H4  H13  C06  C07  109.92  3.000
 1H4  H14  C06  N01  108.27  3.000
 1H4  H13  C06  N01  110.29  3.000
 1H4  C07  C06  N01  111.01  3.000
 1H4  H16  C07  H15  107.23  3.000
 1H4  H16  C07  C08  109.26  3.000
 1H4  H15  C07  C08  109.93  3.000
 1H4  H16  C07  C06  109.89  3.000
 1H4  H15  C07  C06  109.20  3.000
 1H4  C08  C07  C06  111.24  3.000
 1H4  H18  C08  H17  106.66  3.000
 1H4  H18  C08  N02  110.61  3.000
 1H4  H17  C08  N02  109.54  3.000
 1H4  H18  C08  C07  110.00  3.000
 1H4  H17  C08  C07  110.05  3.000
 1H4  N02  C08  C07  109.92  3.000
 1H4  N03  C09  N02  118.18  3.000
 1H4  N02  C09  C12  120.45  3.000
 1H4  N03  C09  C12  121.37  3.000
 1H4  C09  N03  C10  117.52  3.000
 1H4  C10  N04  C11  115.28  3.000
 1H4  H21  C15  H20  114.28  3.000
 1H4  H21  C15  C13  117.91  3.000
 1H4  H20  C15  C13  117.90  3.000
 1H4  H21  C15  C14  118.43  3.000
 1H4  H20  C15  C14  117.55  3.000
 1H4  C13  C15  C14   60.53  3.000
 1H4  H22  N05  C16  115.36  3.000
 1H4  H22  N05  C10  112.75  3.000
 1H4  C16  N05  C10  131.86  3.000
 1H4  C21  C16  C17  119.32  3.000
 1H4  C21  C16  N05  124.94  3.000
 1H4  C17  C16  N05  115.74  3.000
 1H4  H23  C17  C18  120.18  3.000
 1H4  H23  C17  C16  118.72  3.000
 1H4  C18  C17  C16  121.09  3.000
 1H4  N    C18  C19  119.23  3.000
 1H4  C19  C18  C17  119.39  3.000
 1H4  N    C18  C17  121.36  3.000
 1H4  H24  C19  C20  119.68  3.000
 1H4  H24  C19  C18  121.19  3.000
 1H4  C20  C19  C18  119.13  3.000
 1H4  H25  C20  C21  118.86  3.000
 1H4  H25  C20  C19  118.96  3.000
 1H4  C21  C20  C19  122.17  3.000
 1H4  H26  C21  C20  120.51  3.000
 1H4  H26  C21  C16  120.60  3.000
 1H4  C20  C21  C16  118.89  3.000
 1H4  C    N    C22  112.30  3.000
 1H4  C    N    C18  125.65  3.000
 1H4  C22  N    C18  121.18  3.000
 1H4  H31  C22  H27  108.00  3.000
 1H4  H31  C22  C23  112.87  3.000
 1H4  H27  C22  C23  111.40  3.000
 1H4  H31  C22  N    110.55  3.000
 1H4  H27  C22  N    110.82  3.000
 1H4  C23  C22  N    103.19  3.000
 1H4  H32  C23  H28  108.02  3.000
 1H4  H32  C23  C24  110.30  3.000
 1H4  H28  C23  C24  113.49  3.000
 1H4  H32  C23  C22  110.00  3.000
 1H4  H28  C23  C22  111.85  3.000
 1H4  C24  C23  C22  103.13  3.000
 1H4  H30  C24  H29  107.36  3.000
 1H4  H30  C24  C    111.09  3.000
 1H4  H29  C24  C    107.86  3.000
 1H4  H30  C24  C23  114.55  3.000
 1H4  H29  C24  C23  111.69  3.000
 1H4  C    C24  C23  104.13  3.000
 1H4  O    C    C24  126.09  3.000
 1H4  O    C    N    126.07  3.000
 1H4  C24  C    N    107.82  3.000
 1H4  H19  N02  C09  117.48  3.000
 1H4  H19  N02  C08  117.95  3.000
 1H4  C09  N02  C08  123.92  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
 1H4  CONST_01  N03  C10  N04  C11     0.00   0.0  0
 1H4  CONST_02  N03  C09  C12  C11     0.00   0.0  0
 1H4  CONST_03  C12  C09  N03  C10     0.00   0.0  0
 1H4  CONST_04  C12  C11  N04  C10     0.00   0.0  0
 1H4  CONST_05  N04  C10  N03  C09     0.00   0.0  0
 1H4  CONST_06  N04  C11  C12  C09     0.00   0.0  0
 1H4  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 1H4  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 1H4  CONST_09  C20  C19  C18  C17     0.00   0.0  0
 1H4  CONST_10  C20  C21  C16  C17     0.00   0.0  0
 1H4  CONST_11  C21  C20  C19  C18     0.00   0.0  0
 1H4  CONST_12  C21  C16  C17  C18     0.00   0.0  0
 1H4  CONST_13  N03  C09  C12  C13   180.00   0.0  0
 1H4  CONST_14  N04  C11  C12  C13   180.00   0.0  0
 1H4  CONST_15  N    C18  C17  C16   180.00   0.0  0
 1H4  CONST_16  N    C18  C19  C20   180.00   0.0  0
 1H4  CONST_17  C24  C    N    C18   180.00   0.0  0
 1H4  CONST_18  C24  C    N    C22     0.00   0.0  0
 1H4  CONST_19  N05  C10  N04  C11   180.00   0.0  0
 1H4  CONST_20  N02  C09  C12  C11   180.00   0.0  0
 1H4  CONST_21  N02  C09  N03  C10   180.00   0.0  0
 1H4  CONST_22  N02  C09  C12  C13     0.00   0.0  0
 1H4  CONST_23  N05  C10  N03  C09   180.00   0.0  0
 1H4  CONST_24  C18  C17  C16  N05   180.00   0.0  0
 1H4  CONST_25  C20  C21  C16  N05   180.00   0.0  0
 1H4  CONST_26  O    C    N    C18     0.00   0.0  0
 1H4  CONST_27  O    C    N    C22   180.00   0.0  0
 1H4  CONST_28  H3   C11  N04  C10   180.00   0.0  0
 1H4  CONST_29  H25  C20  C21  C16   180.00   0.0  0
 1H4  CONST_30  H24  C19  C18  C17   180.00   0.0  0
 1H4  CONST_31  H26  C21  C16  C17   180.00   0.0  0
 1H4  CONST_32  H23  C17  C18  C19   180.00   0.0  0
 1H4  CONST_33  C08  N02  C09  C12   180.00   0.0  0
 1H4  CONST_34  N03  C09  N02  C08     0.00   0.0  0
 1H4  CONST_35  H19  N02  C09  C12     0.00   0.0  0
 1H4  CONST_36  C06  N01  C05  C04   180.00   0.0  0
 1H4  CONST_37  H12  N01  C05  C04     0.00   0.0  0
 1H4  CONST_38  C06  N01  C05  O01     0.00   0.0  0
 1H4  Var_01    C09  C12  C13  C14   -72.74  30.0  1
 1H4  Var_02    C12  C13  C15  C14   108.92  30.0  1
 1H4  Var_03    C04  C03  C02  C01   -19.83  30.0  1
 1H4  Var_04    C22  N    C18  C17  -155.72  30.0  2
 1H4  Var_05    C23  C22  N    C18   168.77  30.0  1
 1H4  Var_06    C24  C23  C22  N      29.74  30.0  1
 1H4  Var_07    C23  C24  C    N      16.12  30.0  1
 1H4  Var_08    C    C24  C23  C22   -28.08  30.0  1
 1H4  Var_09    C17  C16  N05  C10  -176.67  30.0  2
 1H4  Var_10    C16  N05  C10  N03   178.83  30.0  1
 1H4  Var_11    C09  N02  C08  C07   173.62  30.0  3
 1H4  Var_12    C07  C06  N01  C05   139.45  30.0  1
 1H4  Var_13    C08  C07  C06  N01   179.06  30.0  2
 1H4  Var_14    N02  C08  C07  C06   179.42  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
 1H4  chir_02  C04  C01  C05  C03  negativ
 1H4  chir_03  C13  C12  C14  C15  both

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
 1H4  plan-1  C08  0.020
 1H4  plan-1  C09  0.020
 1H4  plan-1  N02  0.020
 1H4  plan-1  H19  0.020
 1H4  plan-2  C04  0.020
 1H4  plan-2  C05  0.020
 1H4  plan-2  O01  0.020
 1H4  plan-2  N01  0.020
 1H4  plan-2  C06  0.020
 1H4  plan-2  H12  0.020
 1H4  plan-3  C11  0.020
 1H4  plan-3  C10  0.020
 1H4  plan-3  C12  0.020
 1H4  plan-3  C13  0.020
 1H4  plan-3  C09  0.020
 1H4  plan-3  N03  0.020
 1H4  plan-3  N04  0.020
 1H4  plan-3  N05  0.020
 1H4  plan-3  H3   0.020
 1H4  plan-3  N02  0.020
 1H4  plan-4  N05  0.020
 1H4  plan-4  C16  0.020
 1H4  plan-4  C17  0.020
 1H4  plan-4  C18  0.020
 1H4  plan-4  C19  0.020
 1H4  plan-4  C20  0.020
 1H4  plan-4  C21  0.020
 1H4  plan-4  N    0.020
 1H4  plan-4  H23  0.020
 1H4  plan-4  H24  0.020
 1H4  plan-4  H25  0.020
 1H4  plan-4  H26  0.020
 1H4  plan-5  C18  0.020
 1H4  plan-5  N    0.020
 1H4  plan-5  C22  0.020
 1H4  plan-5  C24  0.020
 1H4  plan-5  C    0.020
 1H4  plan-5  O    0.020

