# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:32:19 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc([nH]c3C1=O)C4CCCCC4
#
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
 DU1  DU1  '4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride'  ligand  66  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DU1
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
 DU1  O4   O  O     0  -0.492   2.2608  -3.3994  -1.1918
 DU1  C3   C  CR6   0   0.753   2.9666  -2.5238  -0.7281
 DU1  N1   N  NR6   0  -0.607   2.7736  -1.2045  -1.0594
 DU1  C14  C  CR56  0   0.441   3.5548  -0.2451  -0.4823
 DU1  C22  C  CR56  0   0.113   4.5539  -0.5661   0.3939
 DU1  N4   N  NR15  0  -0.672   5.1010   0.6415   0.7504
 DU1  C15  C  CR5   0   0.531   4.4278   1.5961   0.0901
 DU1  C16  C  CH1   0  -0.372   4.7656   3.0450   0.1562
 DU1  C21  C  CH2   0  -0.418   5.9025   3.3740  -0.8255
 DU1  C20  C  CH2   0  -0.438   6.2292   4.8632  -0.8033
 DU1  C19  C  CH2   0  -0.432   6.5703   5.3358   0.6056
 DU1  C18  C  CH2   0  -0.436   5.4471   5.0039   1.5820
 DU1  C17  C  CH2   0  -0.427   5.1192   3.5139   1.5706
 DU1  N3   N  N     0  -0.482   3.4694   1.0832  -0.6715
 DU1  C23  C  CR6   0   0.548   4.8388  -1.8976   0.7941
 DU1  O3   O  O     0  -0.471   5.6936  -2.2417   1.5923
 DU1  N    N  NR6   0  -0.615   4.0038  -2.8212   0.1522
 DU1  C2   C  CH2   0  -0.299   4.1753  -4.2325   0.5030
 DU1  C1   C  CH2   0  -0.432   3.3014  -4.6577   1.6751
 DU1  C    C  CH3   0  -0.670   3.4991  -6.1309   2.0012
 DU1  C4   C  CH2   0  -0.317   1.6793  -0.8338  -1.9456
 DU1  C5   C  CH2   0  -0.474   0.3578  -0.6955  -1.2030
 DU1  C6   C  CH2   0  -0.255  -0.7538  -0.2890  -2.1584
 DU1  N2   N  NH1   0  -0.648  -2.0271  -0.2687  -1.4705
 DU1  C7   C  C     0   0.536  -3.0540   0.5074  -1.8419
 DU1  O2   O  O     0  -0.477  -3.0141   1.2909  -2.7785
 DU1  C8   C  CR6   0  -0.014  -4.3017   0.3657  -1.0201
 DU1  C13  C  CR16  0  -0.273  -4.2649   0.0630   0.3384
 DU1  C12  C  CR16  0  -0.201  -5.4369  -0.0268   1.0700
 DU1  C11  C  CR6   0  -0.253  -6.6438   0.1813   0.4186
 DU1  S    S  S     0   1.579  -8.1346   0.0478   1.3319
 DU1  O1   O  OS    0  -0.599  -7.8987   0.2303   2.7380
 DU1  O    O  OS    0  -0.599  -9.2177   0.7092   0.6572
 DU1  C10  C  CR16  0  -0.205  -6.7064   0.4917  -0.9335
 DU1  C9   C  CR16  0  -0.255  -5.5246   0.5938  -1.6448
 DU1  H1   H  HNR5  0   0.428   5.8755   0.7758   1.3824
 DU1  H2   H  HCH1  0   0.261   3.8690   3.5806  -0.1721
 DU1  H3   H  HCH2  0   0.223   6.7929   2.7995  -0.5484
 DU1  H4   H  HCH2  0   0.245   5.6226   3.0596  -1.8334
 DU1  H5   H  HCH2  0   0.235   7.0573   5.0669  -1.4858
 DU1  H6   H  HCH2  0   0.217   5.3697   5.4282  -1.1796
 DU1  H7   H  HCH2  0   0.213   7.4934   4.8481   0.9366
 DU1  H8   H  HCH2  0   0.232   6.7673   6.4103   0.6076
 DU1  H9   H  HCH2  0   0.235   5.7184   5.3113   2.5942
 DU1  H10  H  HCH2  0   0.217   4.5506   5.5723   1.3124
 DU1  H11  H  HCH2  0   0.249   4.2926   3.3033   2.2529
 DU1  H12  H  HCH2  0   0.216   5.9877   2.9590   1.9429
 DU1  H14  H  HCH2  0   0.259   3.9557  -4.8342  -0.3764
 DU1  H15  H  HCH2  0   0.259   5.2252  -4.3876   0.7427
 DU1  H16  H  HCH2  0   0.229   3.5452  -4.0488   2.5489
 DU1  H17  H  HCH2  0   0.230   2.2522  -4.4669   1.4386
 DU1  H18  H  HCH3  0   0.235   2.8754  -6.4342   2.8418
 DU1  H19  H  HCH3  0   0.223   3.2376  -6.7635   1.1512
 DU1  H20  H  HCH3  0   0.223   4.5364  -6.3434   2.2653
 DU1  H21  H  HCH2  0   0.272   1.9537   0.1098  -2.4148
 DU1  H22  H  HCH2  0   0.272   1.6045  -1.5802  -2.7343
 DU1  H23  H  HCH2  0   0.248   0.1063  -1.6485  -0.7302
 DU1  H24  H  HCH2  0   0.251   0.4518   0.0501  -0.4098
 DU1  H25  H  HCH2  0   0.253  -0.5600   0.7037  -2.5635
 DU1  H26  H  HCH2  0   0.244  -0.7934  -0.9818  -3.0055
 DU1  H27  H  HNH1  0   0.410  -2.1941  -1.0068  -0.8047
 DU1  H28  H  HCR6  0   0.283  -3.3248  -0.0807   0.8540
 DU1  H29  H  HCR6  0   0.303  -5.3937  -0.2451   2.1279
 DU1  H32  H  HCR6  0   0.301  -7.6511   0.6612  -1.4313
 DU1  H33  H  HCR6  0   0.284  -5.5598   0.8450  -2.6956
 DU1  F1   F  F     0  -0.415  -8.4070  -1.5179   1.1447

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
 DU1  O3   C23  double    1.219  0.020  1.219
 DU1  C    C1   single    1.522  0.020  1.522
 DU1  C2   C1   single    1.523  0.020  1.523
 DU1  C2   N    single    1.464  0.020  1.464
 DU1  C23  N    single    1.401  0.020  1.401
 DU1  C23  C22  single    1.419  0.020  1.419
 DU1  N    C3   single    1.393  0.020  1.393
 DU1  C17  C18  single    1.526  0.020  1.526
 DU1  C17  C16  single    1.532  0.020  1.532
 DU1  C18  C19  single    1.525  0.020  1.525
 DU1  N4   C22  aromatic  1.373  0.020  1.373
 DU1  N4   C15  aromatic  1.342  0.020  1.342
 DU1  C22  C14  aromatic  1.367  0.020  1.367
 DU1  C3   O4   double    1.217  0.020  1.217
 DU1  C3   N1   single    1.374  0.020  1.374
 DU1  C15  C16  single    1.489  0.020  1.489
 DU1  C15  N3   aromatic  1.327  0.020  1.327
 DU1  C14  N1   single    1.365  0.020  1.365
 DU1  C14  N3   aromatic  1.344  0.020  1.344
 DU1  C16  C21  single    1.538  0.020  1.538
 DU1  N1   C4   single    1.456  0.020  1.456
 DU1  C19  C20  single    1.525  0.020  1.525
 DU1  C21  C20  single    1.525  0.020  1.525
 DU1  C4   C5   single    1.522  0.020  1.522
 DU1  C5   C6   single    1.521  0.020  1.521
 DU1  C6   N2   single    1.447  0.020  1.447
 DU1  N2   C7   single    1.340  0.020  1.340
 DU1  C7   O2   double    1.222  0.020  1.222
 DU1  C7   C8   single    1.501  0.020  1.501
 DU1  C13  C8   aromatic  1.392  0.020  1.392
 DU1  C13  C12  aromatic  1.385  0.020  1.385
 DU1  C8   C9   aromatic  1.392  0.020  1.392
 DU1  C12  C11  aromatic  1.387  0.020  1.387
 DU1  C9   C10  aromatic  1.383  0.020  1.383
 DU1  C11  C10  aromatic  1.389  0.020  1.389
 DU1  C11  S    single    1.753  0.020  1.753
 DU1  O1   S    double    1.437  0.020  1.437
 DU1  S    O    double    1.437  0.020  1.437
 DU1  N4   H1   single    0.860  0.020  1.020
 DU1  C16  H2   single    0.970  0.020  1.090
 DU1  C21  H3   single    0.970  0.020  1.090
 DU1  C21  H4   single    0.970  0.020  1.090
 DU1  C20  H5   single    0.970  0.020  1.090
 DU1  C20  H6   single    0.970  0.020  1.090
 DU1  C19  H7   single    0.970  0.020  1.090
 DU1  C19  H8   single    0.970  0.020  1.090
 DU1  C18  H9   single    0.970  0.020  1.090
 DU1  C18  H10  single    0.970  0.020  1.090
 DU1  C17  H11  single    0.970  0.020  1.090
 DU1  C17  H12  single    0.970  0.020  1.090
 DU1  C2   H14  single    0.970  0.020  1.090
 DU1  C2   H15  single    0.970  0.020  1.090
 DU1  C1   H16  single    0.970  0.020  1.090
 DU1  C1   H17  single    0.970  0.020  1.090
 DU1  C    H18  single    0.970  0.020  1.090
 DU1  C    H19  single    0.970  0.020  1.090
 DU1  C    H20  single    0.970  0.020  1.090
 DU1  C4   H21  single    0.970  0.020  1.090
 DU1  C4   H22  single    0.970  0.020  1.090
 DU1  C5   H23  single    0.970  0.020  1.090
 DU1  C5   H24  single    0.970  0.020  1.090
 DU1  C6   H25  single    0.970  0.020  1.090
 DU1  C6   H26  single    0.970  0.020  1.090
 DU1  N2   H27  single    0.860  0.020  1.020
 DU1  C13  H28  single    0.930  0.020  1.080
 DU1  C12  H29  single    0.930  0.020  1.080
 DU1  C10  H32  single    0.930  0.020  1.080
 DU1  C9   H33  single    0.930  0.020  1.080
 DU1  S    F1   single    1.600  0.020  1.600

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
 DU1  N    C3   N1   117.53  3.000
 DU1  N1   C3   O4   121.18  3.000
 DU1  N    C3   O4   121.29  3.000
 DU1  C4   N1   C14  120.56  3.000
 DU1  C4   N1   C3   119.79  3.000
 DU1  C14  N1   C3   119.51  3.000
 DU1  N3   C14  C22  111.62  3.000
 DU1  N3   C14  N1   126.77  3.000
 DU1  C22  C14  N1   121.61  3.000
 DU1  C23  C22  N4   132.23  3.000
 DU1  N4   C22  C14  104.55  3.000
 DU1  C23  C22  C14  123.20  3.000
 DU1  H1   N4   C15  126.79  3.000
 DU1  H1   N4   C22  125.87  3.000
 DU1  C15  N4   C22  107.34  3.000
 DU1  N3   C15  C16  124.42  3.000
 DU1  N3   C15  N4   111.70  3.000
 DU1  C16  C15  N4   123.81  3.000
 DU1  H2   C16  C17  108.43  3.000
 DU1  H2   C16  C21  108.03  3.000
 DU1  C17  C16  C21  110.69  3.000
 DU1  H2   C16  C15  106.08  3.000
 DU1  C21  C16  C15  110.34  3.000
 DU1  C17  C16  C15  113.03  3.000
 DU1  H4   C21  H3   106.90  3.000
 DU1  H4   C21  C20  110.45  3.000
 DU1  H3   C21  C20  109.54  3.000
 DU1  H4   C21  C16  109.75  3.000
 DU1  H3   C21  C16  109.11  3.000
 DU1  C20  C21  C16  110.98  3.000
 DU1  H6   C20  H5   106.51  3.000
 DU1  H6   C20  C19  109.46  3.000
 DU1  H5   C20  C19  110.48  3.000
 DU1  H6   C20  C21  109.32  3.000
 DU1  H5   C20  C21  109.60  3.000
 DU1  C19  C20  C21  111.35  3.000
 DU1  H8   C19  H7   106.59  3.000
 DU1  H8   C19  C18  110.23  3.000
 DU1  H7   C19  C18  109.29  3.000
 DU1  H8   C19  C20  110.30  3.000
 DU1  H7   C19  C20  109.26  3.000
 DU1  C18  C19  C20  111.06  3.000
 DU1  H10  C18  H9   106.59  3.000
 DU1  H10  C18  C17  109.22  3.000
 DU1  H9   C18  C17  109.59  3.000
 DU1  H10  C18  C19  109.41  3.000
 DU1  H9   C18  C19  110.44  3.000
 DU1  C17  C18  C19  111.48  3.000
 DU1  H12  C17  H11  106.85  3.000
 DU1  H12  C17  C18  108.76  3.000
 DU1  H11  C17  C18  110.26  3.000
 DU1  H12  C17  C16  109.98  3.000
 DU1  H11  C17  C16  110.07  3.000
 DU1  C18  C17  C16  110.83  3.000
 DU1  C15  N3   C14  104.79  3.000
 DU1  N    C23  O3   122.13  3.000
 DU1  N    C23  C22  111.70  3.000
 DU1  O3   C23  C22  126.17  3.000
 DU1  C2   N    C23  117.12  3.000
 DU1  C23  N    C3   126.36  3.000
 DU1  C2   N    C3   116.39  3.000
 DU1  H15  C2   H14  107.10  3.000
 DU1  H15  C2   C1   110.15  3.000
 DU1  H14  C2   C1   110.61  3.000
 DU1  H15  C2   N    107.65  3.000
 DU1  H14  C2   N    108.40  3.000
 DU1  C1   C2   N    112.72  3.000
 DU1  H17  C1   H16  106.87  3.000
 DU1  H17  C1   C    109.90  3.000
 DU1  H16  C1   C    109.83  3.000
 DU1  H17  C1   C2   109.63  3.000
 DU1  H16  C1   C2   109.39  3.000
 DU1  C    C1   C2   111.14  3.000
 DU1  H20  C    H19  107.66  3.000
 DU1  H20  C    H18  107.65  3.000
 DU1  H19  C    H18  107.59  3.000
 DU1  H20  C    C1   111.33  3.000
 DU1  H19  C    C1   111.29  3.000
 DU1  H18  C    C1   111.12  3.000
 DU1  H22  C4   H21  107.41  3.000
 DU1  H22  C4   C5   110.86  3.000
 DU1  H21  C4   C5   110.50  3.000
 DU1  H22  C4   N1   108.55  3.000
 DU1  H21  C4   N1   107.07  3.000
 DU1  C5   C4   N1   112.25  3.000
 DU1  H24  C5   H23  107.50  3.000
 DU1  H24  C5   C6   109.67  3.000
 DU1  H23  C5   C6   109.67  3.000
 DU1  H24  C5   C4   109.96  3.000
 DU1  H23  C5   C4   109.36  3.000
 DU1  C6   C5   C4   110.63  3.000
 DU1  H26  C6   H25  107.17  3.000
 DU1  H26  C6   N2   110.16  3.000
 DU1  H25  C6   N2   108.69  3.000
 DU1  H26  C6   C5   110.08  3.000
 DU1  H25  C6   C5   110.31  3.000
 DU1  N2   C6   C5   110.37  3.000
 DU1  H27  N2   C7   118.71  3.000
 DU1  H27  N2   C6   116.70  3.000
 DU1  C7   N2   C6   123.42  3.000
 DU1  C8   C7   O2   120.49  3.000
 DU1  C8   C7   N2   115.52  3.000
 DU1  O2   C7   N2   123.99  3.000
 DU1  C9   C8   C13  119.78  3.000
 DU1  C9   C8   C7   117.98  3.000
 DU1  C13  C8   C7   122.20  3.000
 DU1  H28  C13  C12  118.37  3.000
 DU1  H28  C13  C8   121.12  3.000
 DU1  C12  C13  C8   120.48  3.000
 DU1  H29  C12  C11  121.64  3.000
 DU1  H29  C12  C13  119.76  3.000
 DU1  C11  C12  C13  118.60  3.000
 DU1  C10  C11  S    119.07  3.000
 DU1  S    C11  C12  118.93  3.000
 DU1  C10  C11  C12  122.00  3.000
 DU1  F1   S    O    105.49  3.000
 DU1  F1   S    O1   105.46  3.000
 DU1  O    S    O1   121.63  3.000
 DU1  F1   S    C11   99.11  3.000
 DU1  O    S    C11  111.17  3.000
 DU1  O1   S    C11  111.12  3.000
 DU1  H32  C10  C9   119.89  3.000
 DU1  H32  C10  C11  121.51  3.000
 DU1  C9   C10  C11  118.60  3.000
 DU1  H33  C9   C10  119.29  3.000
 DU1  H33  C9   C8   120.19  3.000
 DU1  C10  C9   C8   120.51  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
 DU1  CONST_01  C15  N4   C22  C14    0.00   0.0  0
 DU1  CONST_02  N4   C15  N3   C14    0.00   0.0  0
 DU1  CONST_03  N3   C15  N4   C22    0.00   0.0  0
 DU1  CONST_04  C15  N3   C14  C22    0.00   0.0  0
 DU1  CONST_05  N3   C14  C22  N4     0.00   0.0  0
 DU1  CONST_06  C11  C12  C13  C8     0.00   0.0  0
 DU1  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 DU1  CONST_08  C10  C9   C8   C13    0.00   0.0  0
 DU1  CONST_09  C10  C11  C12  C13    0.00   0.0  0
 DU1  CONST_10  C9   C8   C13  C12    0.00   0.0  0
 DU1  CONST_11  C9   C10  C11  C12    0.00   0.0  0
 DU1  CONST_12  C16  C15  N3   C14  180.00   0.0  0
 DU1  CONST_13  C16  C15  N4   C22  180.00   0.0  0
 DU1  CONST_14  C22  C23  N    C3     0.00   0.0  0
 DU1  CONST_15  C23  N    C3   N1     0.00   0.0  0
 DU1  CONST_16  N    C3   N1   C14    0.00   0.0  0
 DU1  CONST_17  C12  C13  C8   C7   180.00   0.0  0
 DU1  CONST_18  C10  C9   C8   C7   180.00   0.0  0
 DU1  CONST_19  S    C11  C12  C13  180.00   0.0  0
 DU1  CONST_20  C9   C10  C11  S    180.00   0.0  0
 DU1  CONST_21  C23  N    C3   O4   180.00   0.0  0
 DU1  CONST_22  C14  N1   C3   O4   180.00   0.0  0
 DU1  CONST_23  O3   C23  N    C3   180.00   0.0  0
 DU1  CONST_24  C2   N    C3   N1   180.00   0.0  0
 DU1  CONST_25  C2   N    C23  C22  180.00   0.0  0
 DU1  CONST_26  C4   N1   C3   N    180.00   0.0  0
 DU1  CONST_27  H1   N4   C22  C14  180.00   0.0  0
 DU1  CONST_28  H29  C12  C13  C8   180.00   0.0  0
 DU1  CONST_29  H32  C10  C9   C8   180.00   0.0  0
 DU1  CONST_30  H33  C9   C8   C13  180.00   0.0  0
 DU1  CONST_31  H28  C13  C12  C11  180.00   0.0  0
 DU1  CONST_32  C2   N    C3   O4     0.00   0.0  0
 DU1  CONST_33  C4   N1   C3   O4     0.00   0.0  0
 DU1  CONST_34  C2   N    C23  O3     0.00   0.0  0
 DU1  CONST_35  C8   C7   N2   C6   180.00   0.0  0
 DU1  CONST_36  H27  N2   C7   C8     0.00   0.0  0
 DU1  CONST_37  O2   C7   N2   C6     0.00   0.0  0
 DU1  Var_01    C19  C18  C17  C16  -56.12  30.0  1
 DU1  Var_02    C19  C20  C21  C16   55.82  30.0  1
 DU1  Var_03    C18  C19  C20  C21  -55.53  30.0  1
 DU1  Var_04    C17  C18  C19  C20   55.70  30.0  1
 DU1  Var_05    C1   C2   N    C3   -86.32  30.0  2
 DU1  Var_06    C5   C4   N1   C3    83.09  30.0  3
 DU1  Var_07    C13  C8   C7   N2    32.20  30.0  2
 DU1  Var_08    O1   S    C11  C12   21.92  30.0  2
 DU1  Var_09    C6   C5   C4   N1   179.20  30.0  3
 DU1  Var_10    C    C1   C2   N    179.52  30.0  3
 DU1  Var_11    N2   C6   C5   C4   175.19  30.0  3
 DU1  Var_12    C7   N2   C6   C5   153.03  30.0  3
 DU1  Var_13    H18  C    C1   C2   179.85  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
 DU1  chir_01  C16  C17  C15  C21  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
 DU1  plan-1  C7   0.020
 DU1  plan-1  C8   0.020
 DU1  plan-1  C13  0.020
 DU1  plan-1  C12  0.020
 DU1  plan-1  C11  0.020
 DU1  plan-1  S    0.020
 DU1  plan-1  C10  0.020
 DU1  plan-1  C9   0.020
 DU1  plan-1  H28  0.020
 DU1  plan-1  H29  0.020
 DU1  plan-1  H32  0.020
 DU1  plan-1  H33  0.020
 DU1  plan-2  O4   0.020
 DU1  plan-2  C3   0.020
 DU1  plan-2  N1   0.020
 DU1  plan-2  C14  0.020
 DU1  plan-2  C22  0.020
 DU1  plan-2  N4   0.020
 DU1  plan-2  C15  0.020
 DU1  plan-2  C16  0.020
 DU1  plan-2  N3   0.020
 DU1  plan-2  C23  0.020
 DU1  plan-2  O3   0.020
 DU1  plan-2  N    0.020
 DU1  plan-2  C2   0.020
 DU1  plan-2  C4   0.020
 DU1  plan-2  H1   0.020
 DU1  plan-3  C6   0.020
 DU1  plan-3  N2   0.020
 DU1  plan-3  C7   0.020
 DU1  plan-3  O2   0.020
 DU1  plan-3  C8   0.020
 DU1  plan-3  H27  0.020

