# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:53:33 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: (2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc(Oc3ccccc3)cc2)c4c(N)ncnc14
#
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
 S56  S56  (2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide  ligand  67  37  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S56
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
 S56  O1   O  O     0  -0.466  -0.6937  -3.1466  -1.1511
 S56  C21  C  C     0   0.604   0.1879  -3.1942  -0.3135
 S56  N4   N  NH1   0  -0.620   0.5556  -4.2894   0.3535
 S56  C22  C  CH1   0  -0.101  -0.0414  -5.6035   0.1506
 S56  C24  C  CH3   0  -0.645   0.7299  -6.3934  -0.8995
 S56  C23  C  CH3   0  -0.664  -0.1045  -6.3379   1.4811
 S56  C19  C  CH1   0  -0.514   0.9652  -1.9230   0.0911
 S56  C20  C  CSP   0   0.173   0.3566  -1.3826   1.3006
 S56  N3   N  NS    0  -0.249  -0.1339  -0.9674   2.2543
 S56  C18  C  CH2   0  -0.543   0.9662  -0.8806  -1.0401
 S56  C17  C  CR5   0   0.364   1.5993   0.4121  -0.6619
 S56  N5   N  NR5   0  -0.578   2.9708   0.5780  -0.5727
 S56  C25  C  CH2   0  -0.370   3.9991  -0.3972  -0.8609
 S56  C26  C  CH2   0  -0.136   4.6444  -0.9366   0.4083
 S56  O2   O  O2    0  -0.482   5.5872  -1.8976   0.0221
 S56  C27  C  CH3   0  -0.398   6.2387  -2.4876   1.1196
 S56  C2   C  CR56  0   0.486   3.2286   1.8529  -0.1844
 S56  N2   N  N     0  -0.468   4.4435   2.3816  -0.0262
 S56  C1   C  CR16  0   0.036   4.4019   3.6513   0.3237
 S56  N1   N  N     0  -0.474   3.3296   4.4168   0.5105
 S56  C4   C  CR5   0  -0.051   0.9755   1.5845  -0.3187
 S56  C3   C  CR56  0  -0.061   2.0140   2.5178  -0.0115
 S56  C    C  CR6   0   0.400   2.1179   3.8801   0.3394
 S56  N    N  NH2   0  -0.824   1.0527   4.6728   0.5248
 S56  C5   C  CR6   0  -0.025  -0.4751   1.8098  -0.2445
 S56  C16  C  CR16  0  -0.301  -1.0686   2.1665   0.9658
 S56  C15  C  CR16  0  -0.300  -2.4367   2.3712   1.0584
 S56  C8   C  CR6   0   0.300  -3.2259   2.2186  -0.0702
 S56  C7   C  CR16  0  -0.290  -2.6586   1.8714  -1.2883
 S56  C6   C  CR16  0  -0.305  -1.2894   1.6754  -1.3695
 S56  O    O  O2    0  -0.512  -4.5718   2.4595   0.0270
 S56  C9   C  CR6   0   0.359  -5.4449   1.4193  -0.1030
 S56  C14  C  CR16  0  -0.329  -6.7756   1.7572  -0.3301
 S56  C13  C  CR16  0  -0.246  -7.7269   0.7557  -0.4432
 S56  C12  C  CR16  0  -0.273  -7.3625  -0.5816  -0.3386
 S56  C11  C  CR16  0  -0.246  -6.0331  -0.9058  -0.1113
 S56  C10  C  CR16  0  -0.334  -5.0675   0.0858   0.0110
 S56  H1   H  HNH1  0   0.406   1.3457  -4.2330   0.9789
 S56  H2   H  HCH1  0   0.252  -1.0588  -5.4387  -0.2063
 S56  H3   H  HCH3  0   0.224   1.7488  -6.5951  -0.5639
 S56  H4   H  HCH3  0   0.233   0.2430  -7.3505  -1.0886
 S56  H5   H  HCH3  0   0.237   0.7815  -5.8505  -1.8433
 S56  H6   H  HCH3  0   0.227   0.8955  -6.5099   1.8857
 S56  H7   H  HCH3  0   0.242  -0.6812  -5.7780   2.2173
 S56  H8   H  HCH3  0   0.241  -0.5774  -7.3109   1.3484
 S56  H9   H  HCH1  0   0.341   1.9898  -2.2050   0.3504
 S56  H10  H  HCH2  0   0.302   1.4579  -1.3249  -1.9083
 S56  H11  H  HCH2  0   0.298  -0.0638  -0.6912  -1.3355
 S56  H12  H  HCH2  0   0.276   3.5583  -1.2140  -1.4326
 S56  H13  H  HCH2  0   0.279   4.7559   0.0667  -1.4946
 S56  H14  H  HCH2  0   0.223   5.1143  -0.1189   0.9700
 S56  H15  H  HCH2  0   0.199   3.8793  -1.3730   1.0676
 S56  H16  H  HCH3  0   0.208   5.5358  -3.0124   1.7768
 S56  H17  H  HCH3  0   0.237   6.9582  -3.2092   0.7349
 S56  H18  H  HCH3  0   0.209   6.7757  -1.7474   1.7236
 S56  H19  H  HCR6  0   0.247   5.3583   4.1411   0.4753
 S56  H20  H  HNH2  0   0.399   1.1981   5.6614   0.6398
 S56  H21  H  HNH2  0   0.410   0.1281   4.3714   0.2721
 S56  H22  H  HCR6  0   0.261  -0.4563   2.2621   1.8536
 S56  H23  H  HCR6  0   0.273  -2.8873   2.6429   2.0042
 S56  H24  H  HCR6  0   0.278  -3.2781   1.7643  -2.1699
 S56  H25  H  HCR6  0   0.263  -0.8470   1.4228  -2.3250
 S56  H26  H  HCR6  0   0.268  -7.0582   2.7989  -0.4168
 S56  H27  H  HCR6  0   0.261  -8.7600   1.0252  -0.6198
 S56  H28  H  HCR6  0   0.256  -8.1072  -1.3603  -0.4320
 S56  H29  H  HCR6  0   0.262  -5.7339  -1.9421  -0.0221
 S56  H30  H  HCR6  0   0.273  -4.0375  -0.1896   0.1975

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
 S56  C23  C22  single    1.521  0.020  1.521
 S56  C22  C24  single    1.524  0.020  1.524
 S56  C22  N4   single    1.458  0.020  1.458
 S56  N4   C21  single    1.334  0.020  1.334
 S56  C26  O2   single    1.401  0.020  1.401
 S56  C26  C25  single    1.523  0.020  1.523
 S56  C27  O2   single    1.406  0.020  1.406
 S56  C25  N5   single    1.446  0.020  1.446
 S56  C21  O1   double    1.217  0.020  1.217
 S56  C21  C19  single    1.544  0.020  1.544
 S56  C19  C20  single    1.458  0.020  1.458
 S56  C19  C18  single    1.538  0.020  1.538
 S56  N5   C2   aromatic  1.358  0.020  1.358
 S56  N5   C17  aromatic  1.384  0.020  1.384
 S56  N2   C2   aromatic  1.334  0.020  1.334
 S56  N2   C1   aromatic  1.318  0.020  1.318
 S56  C20  N3   triple    1.150  0.020  1.150
 S56  C2   C3   aromatic  1.395  0.020  1.395
 S56  C1   N1   aromatic  1.331  0.020  1.331
 S56  C17  C18  single    1.488  0.020  1.488
 S56  C17  C4   aromatic  1.372  0.020  1.372
 S56  C3   C4   aromatic  1.430  0.020  1.430
 S56  C3   C    aromatic  1.411  0.020  1.411
 S56  N1   C    aromatic  1.336  0.020  1.336
 S56  C4   C5   single    1.470  0.020  1.470
 S56  C6   C7   aromatic  1.386  0.020  1.386
 S56  C6   C5   aromatic  1.395  0.020  1.395
 S56  C    N    single    1.341  0.020  1.341
 S56  C7   C8   aromatic  1.388  0.020  1.388
 S56  C5   C16  aromatic  1.394  0.020  1.394
 S56  C11  C10  aromatic  1.389  0.020  1.389
 S56  C11  C12  aromatic  1.387  0.020  1.387
 S56  C10  C9   aromatic  1.391  0.020  1.391
 S56  C12  C13  aromatic  1.390  0.020  1.390
 S56  C8   C15  aromatic  1.386  0.020  1.386
 S56  C8   O    single    1.371  0.020  1.371
 S56  C16  C15  aromatic  1.387  0.020  1.387
 S56  C9   O    single    1.364  0.020  1.364
 S56  C9   C14  aromatic  1.392  0.020  1.392
 S56  C13  C14  aromatic  1.386  0.020  1.386
 S56  N4   H1   single    0.860  0.020  1.020
 S56  C22  H2   single    0.970  0.020  1.090
 S56  C24  H3   single    0.970  0.020  1.090
 S56  C24  H4   single    0.970  0.020  1.090
 S56  C24  H5   single    0.970  0.020  1.090
 S56  C23  H6   single    0.970  0.020  1.090
 S56  C23  H7   single    0.970  0.020  1.090
 S56  C23  H8   single    0.970  0.020  1.090
 S56  C19  H9   single    0.970  0.020  1.090
 S56  C18  H10  single    0.970  0.020  1.090
 S56  C18  H11  single    0.970  0.020  1.090
 S56  C25  H12  single    0.970  0.020  1.090
 S56  C25  H13  single    0.970  0.020  1.090
 S56  C26  H14  single    0.970  0.020  1.090
 S56  C26  H15  single    0.970  0.020  1.090
 S56  C27  H16  single    0.970  0.020  1.090
 S56  C27  H17  single    0.970  0.020  1.090
 S56  C27  H18  single    0.970  0.020  1.090
 S56  C1   H19  single    0.930  0.020  1.080
 S56  N    H20  single    0.860  0.020  1.020
 S56  N    H21  single    0.860  0.020  1.020
 S56  C16  H22  single    0.930  0.020  1.080
 S56  C15  H23  single    0.930  0.020  1.080
 S56  C7   H24  single    0.930  0.020  1.080
 S56  C6   H25  single    0.930  0.020  1.080
 S56  C14  H26  single    0.930  0.020  1.080
 S56  C13  H27  single    0.930  0.020  1.080
 S56  C12  H28  single    0.930  0.020  1.080
 S56  C11  H29  single    0.930  0.020  1.080
 S56  C10  H30  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
 S56  C19  C21  N4   113.96  3.000
 S56  C19  C21  O1   120.86  3.000
 S56  N4   C21  O1   125.16  3.000
 S56  H1   N4   C22  117.21  3.000
 S56  H1   N4   C21  118.67  3.000
 S56  C22  N4   C21  123.90  3.000
 S56  H2   C22  C23  108.69  3.000
 S56  H2   C22  C24  108.97  3.000
 S56  C23  C22  C24  111.94  3.000
 S56  H2   C22  N4   106.94  3.000
 S56  C24  C22  N4   110.85  3.000
 S56  C23  C22  N4   109.30  3.000
 S56  H5   C24  H4   107.95  3.000
 S56  H5   C24  H3   108.30  3.000
 S56  H4   C24  H3   107.93  3.000
 S56  H5   C24  C22  111.26  3.000
 S56  H4   C24  C22  110.39  3.000
 S56  H3   C24  C22  110.88  3.000
 S56  H8   C23  H7   108.13  3.000
 S56  H8   C23  H6   107.56  3.000
 S56  H7   C23  H6   108.36  3.000
 S56  H8   C23  C22  110.04  3.000
 S56  H7   C23  C22  111.40  3.000
 S56  H6   C23  C22  111.23  3.000
 S56  H9   C19  C18  110.39  3.000
 S56  H9   C19  C20  106.85  3.000
 S56  C18  C19  C20  111.05  3.000
 S56  H9   C19  C21  108.75  3.000
 S56  C18  C19  C21  111.44  3.000
 S56  C20  C19  C21  108.20  3.000
 S56  N3   C20  C19  180.00  3.000
 S56  H11  C18  H10  106.33  3.000
 S56  H11  C18  C17  108.69  3.000
 S56  H10  C18  C17  111.34  3.000
 S56  H11  C18  C19  108.48  3.000
 S56  H10  C18  C19  108.01  3.000
 S56  C17  C18  C19  113.70  3.000
 S56  C4   C17  N5   109.39  3.000
 S56  C4   C17  C18  127.77  3.000
 S56  N5   C17  C18  122.81  3.000
 S56  C2   N5   C25  123.73  3.000
 S56  C2   N5   C17  108.61  3.000
 S56  C25  N5   C17  127.65  3.000
 S56  H13  C25  H12  107.13  3.000
 S56  H13  C25  C26  109.94  3.000
 S56  H12  C25  C26  110.07  3.000
 S56  H13  C25  N5   108.81  3.000
 S56  H12  C25  N5   108.80  3.000
 S56  C26  C25  N5   111.97  3.000
 S56  H15  C26  H14  106.65  3.000
 S56  H15  C26  O2   111.18  3.000
 S56  H14  C26  O2   111.35  3.000
 S56  H15  C26  C25  110.20  3.000
 S56  H14  C26  C25  110.13  3.000
 S56  O2   C26  C25  107.37  3.000
 S56  C27  O2   C26  112.62  3.000
 S56  H18  C27  H17  108.57  3.000
 S56  H18  C27  H16  107.88  3.000
 S56  H17  C27  H16  108.55  3.000
 S56  H18  C27  O2   111.95  3.000
 S56  H17  C27  O2   107.96  3.000
 S56  H16  C27  O2   111.83  3.000
 S56  C3   C2   N2   126.09  3.000
 S56  C3   C2   N5   108.52  3.000
 S56  N2   C2   N5   125.38  3.000
 S56  C1   N2   C2   112.61  3.000
 S56  H19  C1   N1   115.52  3.000
 S56  H19  C1   N2   116.37  3.000
 S56  N1   C1   N2   128.10  3.000
 S56  C    N1   C1   118.79  3.000
 S56  C5   C4   C3   127.30  3.000
 S56  C5   C4   C17  126.33  3.000
 S56  C3   C4   C17  106.35  3.000
 S56  C    C3   C4   137.51  3.000
 S56  C    C3   C2   115.27  3.000
 S56  C4   C3   C2   107.13  3.000
 S56  N    C    C3   123.16  3.000
 S56  N    C    N1   117.73  3.000
 S56  C3   C    N1   119.11  3.000
 S56  H21  N    H20  117.17  3.000
 S56  H21  N    C    121.26  3.000
 S56  H20  N    C    118.82  3.000
 S56  C6   C5   C16  118.43  3.000
 S56  C16  C5   C4   120.20  3.000
 S56  C6   C5   C4   121.37  3.000
 S56  H22  C16  C15  119.35  3.000
 S56  H22  C16  C5   119.58  3.000
 S56  C15  C16  C5   121.05  3.000
 S56  H23  C15  C8   120.15  3.000
 S56  H23  C15  C16  120.42  3.000
 S56  C8   C15  C16  119.43  3.000
 S56  O    C8   C7   120.50  3.000
 S56  O    C8   C15  118.82  3.000
 S56  C7   C8   C15  120.64  3.000
 S56  H24  C7   C6   120.24  3.000
 S56  H24  C7   C8   120.36  3.000
 S56  C6   C7   C8   119.39  3.000
 S56  H25  C6   C7   119.24  3.000
 S56  H25  C6   C5   119.70  3.000
 S56  C7   C6   C5   121.06  3.000
 S56  C9   O    C8   119.18  3.000
 S56  C10  C9   C14  120.38  3.000
 S56  C14  C9   O    116.26  3.000
 S56  C10  C9   O    123.34  3.000
 S56  H26  C14  C13  120.63  3.000
 S56  H26  C14  C9   119.75  3.000
 S56  C13  C14  C9   119.62  3.000
 S56  H27  C13  C12  120.14  3.000
 S56  H27  C13  C14  119.25  3.000
 S56  C12  C13  C14  120.61  3.000
 S56  H28  C12  C11  120.38  3.000
 S56  H28  C12  C13  120.38  3.000
 S56  C11  C12  C13  119.24  3.000
 S56  H29  C11  C10  118.95  3.000
 S56  H29  C11  C12  120.15  3.000
 S56  C10  C11  C12  120.91  3.000
 S56  H30  C10  C11  119.66  3.000
 S56  H30  C10  C9   121.09  3.000
 S56  C11  C10  C9   119.25  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
 S56  CONST_01  N2   C2   N5   C17   180.00   0.0  0
 S56  CONST_02  C3   C2   N5   C17     0.00   0.0  0
 S56  CONST_03  C2   C3   C4   C17     0.00   0.0  0
 S56  CONST_04  C    C3   C4   C17   180.00   0.0  0
 S56  CONST_07  C1   N2   C2   N5    180.00   0.0  0
 S56  CONST_08  C4   C3   C2   N5      0.00   0.0  0
 S56  CONST_09  C    C3   C2   N5    180.00   0.0  0
 S56  CONST_10  C3   C4   C17  N5      0.00   0.0  0
 S56  CONST_11  C5   C4   C17  N5    180.00   0.0  0
 S56  CONST_12  C4   C17  N5   C2      0.00   0.0  0
 S56  CONST_13  N1   C1   N2   C2      0.00   0.0  0
 S56  CONST_14  C5   C4   C3   C2    180.00   0.0  0
 S56  CONST_15  N1   C    C3   C2      0.00   0.0  0
 S56  CONST_16  C4   C3   C2   N2    180.00   0.0  0
 S56  CONST_17  C    C3   C2   N2      0.00   0.0  0
 S56  CONST_18  C    N1   C1   N2      0.00   0.0  0
 S56  CONST_19  C3   C2   N2   C1      0.00   0.0  0
 S56  CONST_20  C3   C    N1   C1      0.00   0.0  0
 S56  CONST_21  C4   C3   C    N1    180.00   0.0  0
 S56  CONST_22  C7   C6   C5   C4    180.00   0.0  0
 S56  CONST_23  C15  C16  C5   C4    180.00   0.0  0
 S56  CONST_26  C5   C4   C3   C       0.00   0.0  0
 S56  CONST_27  C8   C7   C6   C5      0.00   0.0  0
 S56  CONST_28  C8   C15  C16  C5      0.00   0.0  0
 S56  CONST_29  C7   C6   C5   C16     0.00   0.0  0
 S56  CONST_30  C7   C8   C15  C16     0.00   0.0  0
 S56  CONST_31  C6   C7   C8   C15     0.00   0.0  0
 S56  CONST_32  C6   C5   C16  C15     0.00   0.0  0
 S56  CONST_33  C12  C11  C10  C9      0.00   0.0  0
 S56  CONST_34  C12  C13  C14  C9      0.00   0.0  0
 S56  CONST_35  C11  C10  C9   C14     0.00   0.0  0
 S56  CONST_36  C11  C12  C13  C14     0.00   0.0  0
 S56  CONST_37  C10  C11  C12  C13     0.00   0.0  0
 S56  CONST_38  C10  C9   C14  C13     0.00   0.0  0
 S56  CONST_39  C2   N5   C17  C18   180.00   0.0  0
 S56  CONST_40  C3   C4   C17  C18   180.00   0.0  0
 S56  CONST_41  C5   C4   C17  C18     0.00   0.0  0
 S56  CONST_42  N2   C2   N5   C25     0.00   0.0  0
 S56  CONST_43  C3   C2   N5   C25   180.00   0.0  0
 S56  CONST_44  C4   C17  N5   C25   180.00   0.0  0
 S56  CONST_45  N    C    C3   C2    180.00   0.0  0
 S56  CONST_46  N    C    N1   C1    180.00   0.0  0
 S56  CONST_47  N    C    C3   C4      0.00   0.0  0
 S56  CONST_48  O    C8   C15  C16   180.00   0.0  0
 S56  CONST_49  O    C8   C7   C6    180.00   0.0  0
 S56  CONST_50  C11  C10  C9   O     180.00   0.0  0
 S56  CONST_51  C13  C14  C9   O     180.00   0.0  0
 S56  CONST_52  H19  C1   N2   C2    180.00   0.0  0
 S56  CONST_53  H25  C6   C5   C4      0.00   0.0  0
 S56  CONST_54  H22  C16  C5   C4      0.00   0.0  0
 S56  CONST_55  H24  C7   C6   C5    180.00   0.0  0
 S56  CONST_56  H23  C15  C16  C5    180.00   0.0  0
 S56  CONST_57  H29  C11  C10  C9    180.00   0.0  0
 S56  CONST_58  H27  C13  C14  C9    180.00   0.0  0
 S56  CONST_59  H30  C10  C9   C14   180.00   0.0  0
 S56  CONST_60  H28  C12  C13  C14   180.00   0.0  0
 S56  CONST_61  H26  C14  C13  C12   180.00   0.0  0
 S56  CONST_62  H20  N    C    N1      0.00   0.0  0
 S56  CONST_63  H21  N    C    N1    180.00   0.0  0
 S56  CONST_64  C22  N4   C21  O1      0.00   0.0  0
 S56  CONST_65  C19  C21  N4   C22   180.00   0.0  0
 S56  CONST_66  H1   N4   C21  O1    180.00   0.0  0
 S56  Var_01    C10  C9   O    C8     17.06  30.0  3
 S56  Var_02    N5   C17  C18  C19    76.22  30.0  3
 S56  Var_03    C26  C25  N5   C17  -106.01  30.0  1
 S56  Var_04    O2   C26  C25  N5    178.10  30.0  1
 S56  Var_05    C23  C22  N4   C21  -144.53  30.0  2
 S56  Var_06    H6   C23  C22  N4    -62.65  30.0  3
 S56  Var_07    H3   C24  C22  N4     63.81  30.0  3
 S56  Var_08    H16  C27  O2   C26    61.30  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
 S56  chir_01  C19  C21  C20  C18  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
 S56  plan-1  C4   0.020
 S56  plan-1  C5   0.020
 S56  plan-1  C16  0.020
 S56  plan-1  C15  0.020
 S56  plan-1  C8   0.020
 S56  plan-1  C7   0.020
 S56  plan-1  C6   0.020
 S56  plan-1  O    0.020
 S56  plan-1  H22  0.020
 S56  plan-1  H23  0.020
 S56  plan-1  H24  0.020
 S56  plan-1  H25  0.020
 S56  plan-2  O    0.020
 S56  plan-2  C9   0.020
 S56  plan-2  C14  0.020
 S56  plan-2  C13  0.020
 S56  plan-2  C12  0.020
 S56  plan-2  C11  0.020
 S56  plan-2  C10  0.020
 S56  plan-2  H26  0.020
 S56  plan-2  H27  0.020
 S56  plan-2  H28  0.020
 S56  plan-2  H29  0.020
 S56  plan-2  H30  0.020
 S56  plan-3  C18  0.020
 S56  plan-3  C17  0.020
 S56  plan-3  N5   0.020
 S56  plan-3  C25  0.020
 S56  plan-3  C2   0.020
 S56  plan-3  N2   0.020
 S56  plan-3  C1   0.020
 S56  plan-3  N1   0.020
 S56  plan-3  C4   0.020
 S56  plan-3  C3   0.020
 S56  plan-3  C    0.020
 S56  plan-3  N    0.020
 S56  plan-3  C5   0.020
 S56  plan-3  H19  0.020
 S56  plan-4  O1   0.020
 S56  plan-4  C21  0.020
 S56  plan-4  N4   0.020
 S56  plan-4  C22  0.020
 S56  plan-4  C19  0.020
 S56  plan-4  H1   0.020
 S56  plan-5  C    0.020
 S56  plan-5  N    0.020
 S56  plan-5  H20  0.020
 S56  plan-5  H21  0.020

