# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:48:36 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: ~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1
#
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
 HVH  HVH  ~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide  ligand  66  32  .  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_HVH
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
 HVH  N1   N  NH1   0  -0.675    1.8259   1.7576  -0.0786
 HVH  C2   C  C     0  -0.434    9.6743  -1.2251  -0.5391
 HVH  N3   N  NH1   0  -0.772   -2.0832  -0.5683  -0.0797
 HVH  C4   C  C     0  -0.435    9.2700  -1.6438   1.5373
 HVH  N4   N  NR6   0  -0.417   -8.4269  -1.5714   0.3971
 HVH  C6   C  CH2   0  -0.520    4.0625   0.8081   0.0488
 HVH  O    O  O     0  -0.506    6.9383  -2.3256  -0.1670
 HVH  C    C  C     0   0.594    7.2123  -1.1637   0.1132
 HVH  C1   C  C     0  -0.416    8.6096  -0.7301   0.4731
 HVH  C3   C  C     0  -0.434   10.0486  -2.3674   0.4233
 HVH  N    N  NH1   0  -0.654    6.2838  -0.1950   0.1235
 HVH  C7   C  CH2   0  -0.243    2.6004   0.5538  -0.2776
 HVH  C8   C  CR6   0   0.535    0.4829   1.7814  -0.0594
 HVH  C21  C  CR6   0  -0.088   -0.2110   3.0215   0.0139
 HVH  C22  C  CH1   0  -0.337    0.5210   4.3079   0.0735
 HVH  C24  C  CH2   0  -0.481    1.1653   4.8695  -1.1698
 HVH  C23  C  CH2   0  -0.493   -0.0331   5.5376  -0.5745
 HVH  C20  C  CR16  0  -0.051   -1.5755   2.9125   0.0479
 HVH  N5   N  N     0  -0.500   -2.2498   1.7558   0.0147
 HVH  C9   C  CR6   0   0.592   -1.5020   0.6672  -0.0504
 HVH  N2   N  N     0  -0.534   -0.1677   0.6268  -0.0972
 HVH  C10  C  CR6   0   0.361   -3.4133  -0.9689  -0.0499
 HVH  C19  C  CR16  0  -0.363   -3.6491  -2.3511  -0.0207
 HVH  C18  C  CR16  0  -0.282   -4.9377  -2.8419   0.0069
 HVH  C13  C  CR66  0   0.015   -6.0405  -1.9898   0.0061
 HVH  C14  C  C     0  -0.303   -7.4356  -2.5543   0.0134
 HVH  C16  C  C     0  -0.294   -8.2761  -0.3650  -0.3930
 HVH  C17  C  C     0  -0.498   -6.9777   0.3337  -0.0297
 HVH  C12  C  CR66  0   0.093   -5.8128  -0.6191  -0.0306
 HVH  C11  C  CR16  0  -0.374   -4.5128  -0.1139  -0.0559
 HVH  H1   H  HNH1  0   0.409    2.2955   2.6379  -0.2217
 HVH  H2   H  H     0   0.237    9.3213  -1.5019  -1.5325
 HVH  H3   H  H     0   0.239   10.4757  -0.4946  -0.6506
 HVH  H4   H  HNH1  0   0.401   -1.4093  -1.3174  -0.1132
 HVH  H5   H  H     0   0.239    9.9211  -1.0669   2.1941
 HVH  H6   H  H     0   0.237    8.6038  -2.2448   2.1559
 HVH  H8   H  HCH2  0   0.236    4.5166  -1.2671   0.3940
 HVH  H9   H  HCH2  0   0.234    4.8011  -0.7361  -1.2548
 HVH  H10  H  HCH2  0   0.249    4.1575   1.1116   1.0947
 HVH  H11  H  HCH2  0   0.243    4.4405   1.6330  -0.5639
 HVH  H12  H  H     0   0.254    8.6423   0.3377   0.6958
 HVH  H13  H  H     0   0.229    9.5872  -3.3127   0.1422
 HVH  H14  H  H     0   0.227   11.1109  -2.5388   0.5962
 HVH  H15  H  HNH1  0   0.401    6.5698   0.7483   0.3292
 HVH  H16  H  HCH2  0   0.242    2.2073  -0.2338   0.3663
 HVH  H17  H  HCH2  0   0.230    2.5044   0.1943  -1.3088
 HVH  H18  H  HCH1  0   0.279    1.0786   4.4767   0.9918
 HVH  H19  H  HCH2  0   0.257    2.1291   5.3520  -1.0691
 HVH  H20  H  HCH2  0   0.253    1.0280   4.3249  -2.0959
 HVH  H21  H  HCH2  0   0.252   -0.9719   5.4575  -1.1081
 HVH  H22  H  HCH2  0   0.257    0.1073   6.4811  -0.0636
 HVH  H23  H  HCR6  0   0.254   -2.1831   3.8102   0.1054
 HVH  H24  H  HCR6  0   0.261   -2.8134  -3.0415  -0.0147
 HVH  H25  H  HCR6  0   0.245   -5.0879  -3.9154   0.0335
 HVH  H26  H  H     0   0.245   -7.4843  -3.3970   0.7095
 HVH  H27  H  H     0   0.205   -7.6586  -2.9710  -0.9872
 HVH  H28  H  HCH3  0   0.192  -10.0227  -2.4340  -0.7261
 HVH  H29  H  HCH3  0   0.233   -9.8517  -2.9981   0.9432
 HVH  H30  H  HCH3  0   0.235  -10.4940  -1.3875   0.6243
 HVH  H31  H  H     0   0.196   -8.2994  -0.5830  -1.4755
 HVH  H32  H  H     0   0.239   -9.1178   0.3003  -0.1906
 HVH  H33  H  H     0   0.243   -6.7919   1.1547  -0.7257
 HVH  H34  H  H     0   0.245   -7.0757   0.7852   0.9623
 HVH  H35  H  HCR6  0   0.273   -4.3649   0.9547  -0.0807
 HVH  C15  C  CH3   0  -0.519   -9.7585  -2.1235   0.2972
 HVH  C5   C  CH2   0  -0.235    4.8962  -0.4365  -0.2064

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
 HVH  C23  C22  single    1.496  0.020  1.496
 HVH  C23  C24  single    1.496  0.020  1.496
 HVH  C22  C21  single    1.481  0.020  1.481
 HVH  C22  C24  single    1.509  0.020  1.509
 HVH  C20  N5   aromatic  1.339  0.020  1.339
 HVH  C20  C21  aromatic  1.369  0.020  1.369
 HVH  N5   C9   aromatic  1.322  0.020  1.322
 HVH  C19  C18  aromatic  1.379  0.020  1.379
 HVH  C19  C10  aromatic  1.403  0.020  1.403
 HVH  C21  C8   aromatic  1.423  0.020  1.423
 HVH  N3   C9   single    1.366  0.020  1.366
 HVH  N3   C10  single    1.389  0.020  1.389
 HVH  C18  C13  aromatic  1.394  0.020  1.394
 HVH  C9   N2   aromatic  1.336  0.020  1.336
 HVH  C8   N2   aromatic  1.326  0.020  1.326
 HVH  C8   N1   single    1.343  0.020  1.343
 HVH  N1   C7   single    1.445  0.020  1.445
 HVH  C10  C11  aromatic  1.393  0.020  1.393
 HVH  C3   C2   single    1.540  0.020  1.540
 HVH  C3   C4   single    1.540  0.020  1.540
 HVH  C7   C6   single    1.519  0.020  1.519
 HVH  C13  C14  single    1.505  0.020  1.505
 HVH  C13  C12  aromatic  1.390  0.020  1.390
 HVH  C2   C1   single    1.550  0.020  1.550
 HVH  C14  N4   single    1.448  0.020  1.448
 HVH  C4   C1   single    1.550  0.020  1.550
 HVH  C11  C12  aromatic  1.395  0.020  1.395
 HVH  O    C    double    1.226  0.020  1.226
 HVH  C12  C17  single    1.505  0.020  1.505
 HVH  C1   C    single    1.507  0.020  1.507
 HVH  C    N    single    1.342  0.020  1.342
 HVH  N4   C15  single    1.445  0.020  1.445
 HVH  N4   C16  single    1.450  0.020  1.450
 HVH  C6   C5   single    1.520  0.020  1.520
 HVH  C16  C17  single    1.518  0.020  1.518
 HVH  N    C5   single    1.447  0.020  1.447
 HVH  N1   H1   single    0.860  0.020  1.020
 HVH  C2   H2   single    0.970  0.020  1.090
 HVH  C2   H3   single    0.970  0.020  1.090
 HVH  N3   H4   single    0.860  0.020  1.020
 HVH  C4   H5   single    0.970  0.020  1.090
 HVH  C4   H6   single    0.970  0.020  1.090
 HVH  C5   H8   single    0.970  0.020  1.090
 HVH  C5   H9   single    0.970  0.020  1.090
 HVH  C6   H10  single    0.970  0.020  1.090
 HVH  C6   H11  single    0.970  0.020  1.090
 HVH  C1   H12  single    0.970  0.020  1.090
 HVH  C3   H13  single    0.970  0.020  1.090
 HVH  C3   H14  single    0.970  0.020  1.090
 HVH  N    H15  single    0.860  0.020  1.020
 HVH  C7   H16  single    0.970  0.020  1.090
 HVH  C7   H17  single    0.970  0.020  1.090
 HVH  C22  H18  single    0.970  0.020  1.090
 HVH  C24  H19  single    0.970  0.020  1.090
 HVH  C24  H20  single    0.970  0.020  1.090
 HVH  C23  H21  single    0.970  0.020  1.090
 HVH  C23  H22  single    0.970  0.020  1.090
 HVH  C20  H23  single    0.930  0.020  1.080
 HVH  C19  H24  single    0.930  0.020  1.080
 HVH  C18  H25  single    0.930  0.020  1.080
 HVH  C14  H26  single    0.970  0.020  1.090
 HVH  C14  H27  single    0.970  0.020  1.090
 HVH  C15  H28  single    0.970  0.020  1.090
 HVH  C15  H29  single    0.970  0.020  1.090
 HVH  C15  H30  single    0.970  0.020  1.090
 HVH  C16  H31  single    0.970  0.020  1.090
 HVH  C16  H32  single    0.970  0.020  1.090
 HVH  C17  H33  single    0.970  0.020  1.090
 HVH  C17  H34  single    0.970  0.020  1.090
 HVH  C11  H35  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
 HVH  H1   N1   C8   116.90  3.000
 HVH  H1   N1   C7   117.27  3.000
 HVH  C8   N1   C7   123.54  3.000
 HVH  H3   C2   H2   108.37  3.000
 HVH  H3   C2   C3   112.48  3.000
 HVH  H2   C2   C3   117.38  3.000
 HVH  H3   C2   C1   110.96  3.000
 HVH  H2   C2   C1   116.98  3.000
 HVH  C3   C2   C1    89.75  3.000
 HVH  H4   N3   C10  115.24  3.000
 HVH  H4   N3   C9   112.86  3.000
 HVH  C10  N3   C9   131.90  3.000
 HVH  H6   C4   H5   108.36  3.000
 HVH  H6   C4   C3   117.43  3.000
 HVH  H5   C4   C3   112.50  3.000
 HVH  H6   C4   C1   117.02  3.000
 HVH  H5   C4   C1   110.86  3.000
 HVH  C3   C4   C1    89.75  3.000
 HVH  C16  N4   C15  112.09  3.000
 HVH  C16  N4   C14  110.44  3.000
 HVH  C15  N4   C14  110.69  3.000
 HVH  H11  C6   H10  107.23  3.000
 HVH  H11  C6   C7   109.76  3.000
 HVH  H10  C6   C7   109.61  3.000
 HVH  H11  C6   C5   109.49  3.000
 HVH  H10  C6   C5   109.90  3.000
 HVH  C7   C6   C5   110.78  3.000
 HVH  N    C    C1   115.61  3.000
 HVH  N    C    O    122.09  3.000
 HVH  C1   C    O    122.31  3.000
 HVH  H12  C1   C    110.98  3.000
 HVH  H12  C1   C4   115.08  3.000
 HVH  C    C1   C4   112.92  3.000
 HVH  H12  C1   C2   115.16  3.000
 HVH  C    C1   C2   112.90  3.000
 HVH  C4   C1   C2    88.14  3.000
 HVH  H14  C3   H13  108.51  3.000
 HVH  H14  C3   C4   116.87  3.000
 HVH  H13  C3   C4   112.36  3.000
 HVH  H14  C3   C2   116.92  3.000
 HVH  H13  C3   C2   112.32  3.000
 HVH  C4   C3   C2    88.89  3.000
 HVH  H15  N    C    118.77  3.000
 HVH  H15  N    C5   118.39  3.000
 HVH  C    N    C5   122.78  3.000
 HVH  H17  C7   H16  106.67  3.000
 HVH  H17  C7   C6   109.95  3.000
 HVH  H16  C7   C6   109.93  3.000
 HVH  H17  C7   N1   110.84  3.000
 HVH  H16  C7   N1   109.09  3.000
 HVH  C6   C7   N1   110.29  3.000
 HVH  N2   C8   C21  121.41  3.000
 HVH  N2   C8   N1   118.34  3.000
 HVH  C21  C8   N1   120.24  3.000
 HVH  C20  C21  C22  124.10  3.000
 HVH  C20  C21  C8   114.70  3.000
 HVH  C22  C21  C8   121.20  3.000
 HVH  H18  C22  C23  115.34  3.000
 HVH  H18  C22  C24  114.78  3.000
 HVH  C23  C22  C24   59.69  3.000
 HVH  H18  C22  C21  114.96  3.000
 HVH  C24  C22  C21  120.07  3.000
 HVH  C23  C22  C21  120.88  3.000
 HVH  H20  C24  H19  114.62  3.000
 HVH  H20  C24  C23  117.60  3.000
 HVH  H19  C24  C23  118.51  3.000
 HVH  H20  C24  C22  117.60  3.000
 HVH  H19  C24  C22  117.99  3.000
 HVH  C23  C24  C22   59.74  3.000
 HVH  H22  C23  H21  114.18  3.000
 HVH  H22  C23  C24  118.26  3.000
 HVH  H21  C23  C24  117.74  3.000
 HVH  H22  C23  C22  117.65  3.000
 HVH  H21  C23  C22  118.27  3.000
 HVH  C24  C23  C22   60.57  3.000
 HVH  H23  C20  N5   115.71  3.000
 HVH  H23  C20  C21  119.55  3.000
 HVH  N5   C20  C21  124.74  3.000
 HVH  C9   N5   C20  115.31  3.000
 HVH  N2   C9   N5   126.26  3.000
 HVH  N2   C9   N3   113.39  3.000
 HVH  N5   C9   N3   120.34  3.000
 HVH  C9   N2   C8   117.57  3.000
 HVH  C11  C10  C19  118.19  3.000
 HVH  C11  C10  N3   125.35  3.000
 HVH  C19  C10  N3   116.46  3.000
 HVH  H24  C19  C18  119.57  3.000
 HVH  H24  C19  C10  119.88  3.000
 HVH  C18  C19  C10  120.55  3.000
 HVH  H25  C18  C13  119.71  3.000
 HVH  H25  C18  C19  118.83  3.000
 HVH  C13  C18  C19  121.45  3.000
 HVH  C12  C13  C14  121.46  3.000
 HVH  C12  C13  C18  118.25  3.000
 HVH  C14  C13  C18  120.28  3.000
 HVH  H27  C14  H26  106.04  3.000
 HVH  H27  C14  C13  108.88  3.000
 HVH  H26  C14  C13  109.46  3.000
 HVH  H27  C14  N4   110.94  3.000
 HVH  H26  C14  N4   108.89  3.000
 HVH  C13  C14  N4   112.42  3.000
 HVH  H32  C16  H31  106.60  3.000
 HVH  H32  C16  C17  109.53  3.000
 HVH  H31  C16  C17  110.08  3.000
 HVH  H32  C16  N4   109.01  3.000
 HVH  H31  C16  N4   111.57  3.000
 HVH  C17  C16  N4   109.96  3.000
 HVH  H34  C17  H33  106.43  3.000
 HVH  H34  C17  C12  109.33  3.000
 HVH  H33  C17  C12  110.11  3.000
 HVH  H34  C17  C16  109.28  3.000
 HVH  H33  C17  C16  109.81  3.000
 HVH  C12  C17  C16  111.74  3.000
 HVH  C11  C12  C17  119.48  3.000
 HVH  C17  C12  C13  119.83  3.000
 HVH  C11  C12  C13  120.69  3.000
 HVH  H35  C11  C12  119.13  3.000
 HVH  H35  C11  C10  119.99  3.000
 HVH  C12  C11  C10  120.88  3.000
 HVH  H30  C15  H29  107.80  3.000
 HVH  H30  C15  H28  107.88  3.000
 HVH  H29  C15  H28  107.67  3.000
 HVH  H30  C15  N4   110.05  3.000
 HVH  H29  C15  N4   110.12  3.000
 HVH  H28  C15  N4   113.14  3.000
 HVH  H9   C5   H8   106.74  3.000
 HVH  H9   C5   N    110.34  3.000
 HVH  H8   C5   N    109.56  3.000
 HVH  H9   C5   C6   109.72  3.000
 HVH  H8   C5   C6   109.85  3.000
 HVH  N    C5   C6   110.56  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
 HVH  CONST_01  N5   C20  C21  C8      0.00   0.0  0
 HVH  CONST_02  N5   C9   N2   C8      0.00   0.0  0
 HVH  CONST_03  C9   N5   C20  C21     0.00   0.0  0
 HVH  CONST_04  C9   N2   C8   C21     0.00   0.0  0
 HVH  CONST_05  N2   C9   N5   C20     0.00   0.0  0
 HVH  CONST_06  N2   C8   C21  C20     0.00   0.0  0
 HVH  CONST_07  C13  C18  C19  C10     0.00   0.0  0
 HVH  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 HVH  CONST_09  C12  C13  C18  C19     0.00   0.0  0
 HVH  CONST_10  C12  C11  C10  C19     0.00   0.0  0
 HVH  CONST_11  C11  C10  C19  C18     0.00   0.0  0
 HVH  CONST_12  C11  C12  C13  C18     0.00   0.0  0
 HVH  CONST_13  N5   C20  C21  C22   180.00   0.0  0
 HVH  CONST_14  N2   C8   C21  C22   180.00   0.0  0
 HVH  CONST_15  C22  C21  C8   N1      0.00   0.0  0
 HVH  CONST_16  C20  C21  C8   N1    180.00   0.0  0
 HVH  CONST_17  C9   N2   C8   N1    180.00   0.0  0
 HVH  CONST_18  C20  N5   C9   N3    180.00   0.0  0
 HVH  CONST_19  C8   N2   C9   N3    180.00   0.0  0
 HVH  CONST_20  C18  C19  C10  N3    180.00   0.0  0
 HVH  CONST_21  C12  C11  C10  N3    180.00   0.0  0
 HVH  CONST_22  H23  C20  C21  C8    180.00   0.0  0
 HVH  CONST_23  H25  C18  C19  C10   180.00   0.0  0
 HVH  CONST_24  H35  C11  C10  C19   180.00   0.0  0
 HVH  CONST_25  H24  C19  C18  C13   180.00   0.0  0
 HVH  CONST_26  C21  C8   N1   C7    180.00   0.0  0
 HVH  CONST_27  N2   C8   N1   C7      0.00   0.0  0
 HVH  CONST_28  H1   N1   C8   C21     0.00   0.0  0
 HVH  CONST_29  C1   C    N    C5    180.00   0.0  0
 HVH  CONST_30  H15  N    C    C1      0.00   0.0  0
 HVH  CONST_31  O    C    N    C5      0.00   0.0  0
 HVH  Var_01    C1   C4   C3   C2     14.06  30.0  1
 HVH  Var_02    C18  C13  C14  N4    163.26  30.0  1
 HVH  Var_03    C12  C17  C16  N4     49.04  30.0  1
 HVH  Var_04    C23  C22  C21  C8    146.00  30.0  1
 HVH  Var_05    C24  C23  C22  C21  -109.07  30.0  1
 HVH  Var_06    C16  N4   C14  C13    51.07  30.0  1
 HVH  Var_07    C16  C17  C12  C13   -16.71  30.0  1
 HVH  Var_08    C17  C16  N4   C14   -68.07  30.0  1
 HVH  Var_09    C10  N3   C9   N5     -0.20  30.0  1
 HVH  Var_10    C19  C10  N3   C9   -176.52  30.0  2
 HVH  Var_11    H28  C15  N4   C14   -61.37  30.0  3
 HVH  Var_12    C8   N1   C7   C6   -167.87  30.0  1
 HVH  Var_13    C5   C6   C7   N1   -177.88  30.0  3
 HVH  Var_14    C    N    C5   C6    173.43  30.0  1
 HVH  Var_15    C7   C6   C5   N    -179.20  30.0  1

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
 HVH  chir_01  C1   C2   C4   C    positiv
 HVH  chir_02  C22  C23  C21  C24  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
 HVH  plan-1  N3   0.020
 HVH  plan-1  C10  0.020
 HVH  plan-1  C19  0.020
 HVH  plan-1  C18  0.020
 HVH  plan-1  C13  0.020
 HVH  plan-1  C14  0.020
 HVH  plan-1  C17  0.020
 HVH  plan-1  C12  0.020
 HVH  plan-1  C11  0.020
 HVH  plan-1  H24  0.020
 HVH  plan-1  H25  0.020
 HVH  plan-1  H35  0.020
 HVH  plan-2  N1   0.020
 HVH  plan-2  N3   0.020
 HVH  plan-2  C8   0.020
 HVH  plan-2  C21  0.020
 HVH  plan-2  C22  0.020
 HVH  plan-2  C20  0.020
 HVH  plan-2  N5   0.020
 HVH  plan-2  C9   0.020
 HVH  plan-2  N2   0.020
 HVH  plan-2  H23  0.020
 HVH  plan-3  N1   0.020
 HVH  plan-3  C7   0.020
 HVH  plan-3  C8   0.020
 HVH  plan-3  H1   0.020
 HVH  plan-4  O    0.020
 HVH  plan-4  C    0.020
 HVH  plan-4  C1   0.020
 HVH  plan-4  N    0.020
 HVH  plan-4  H15  0.020
 HVH  plan-4  C5   0.020

