# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 08:39:03 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: 3-{[N-({(2S)-2-[(2-carboxythiophen-3-yl)methyl]-2,3-dihydro-1H-indol-2-yl}carbonyl)-L-leucyl]amino}-3,4,5-trideoxy-5,5-difluoro-L-threo-pentonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@@H](CC(F)F)[C@@H](O)C(O)=O
#
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
 DN2  DN2  '3-{[N-({(2S)-2-[(2-carboxythiophen-3-yl)methyl]-2,3-dihydro-1H-indol-2-yl}carbonyl)-L-leucyl]amino}-3,4,5-trideoxy-5,5-difluoro-L-threo-pentonic acid'  ligand  70  39  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DN2
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
 DN2  N1    N  NR15  0  -0.672  23.3880  29.8858  -3.6325
 DN2  C2    C  CR5   0  -0.013  23.0593  28.5205  -4.0693
 DN2  C1    C  C     0   0.603  23.1411  27.6484  -2.7981
 DN2  O2    O  O     0  -0.505  24.2328  27.4718  -2.2700
 DN2  N3    N  NH1   0  -0.616  21.9960  27.1930  -2.2811
 DN2  C4    C  CH1   0  -0.262  21.9017  26.4884  -1.0272
 DN2  C5    C  CH2   0  -0.414  20.8049  27.0924  -0.1428
 DN2  C6    C  CH3   0  -0.649  19.7924  29.0736   0.9904
 DN2  C7    C  CH3   0  -0.665  22.2789  29.0053   0.6565
 DN2  C8    C  CH1   0  -0.237  20.9255  28.6001   0.0861
 DN2  C9    C  C     0   0.601  21.5705  25.0230  -1.2948
 DN2  O10   O  O     0  -0.484  20.7192  24.7151  -2.1117
 DN2  N11   N  NH1   0  -0.624  22.2606  24.1460  -0.5501
 DN2  C12   C  CH1   0  -0.148  21.9882  22.7330  -0.5178
 DN2  C13   C  CH2   0  -0.571  23.2639  21.9116  -0.6925
 DN2  C14   C  CH1   0   0.544  23.9800  22.1003  -2.0059
 DN2  F15   F  F     0  -0.347  23.1162  21.9326  -3.0524
 DN2  F16   F  F     0  -0.341  24.4980  23.3550  -2.1374
 DN2  C17   C  CH1   0  -0.015  21.2743  22.3983   0.8116
 DN2  C18   C  C     0   0.498  20.8706  20.9290   0.8440
 DN2  O19   O  OH1   0  -0.579  19.7827  20.6937   0.1305
 DN2  O20   O  O     0  -0.436  21.4829  20.0798   1.4422
 DN2  O21   O  OH1   0  -0.644  20.1660  23.2404   0.9134
 DN2  C22   C  CH2   0  -0.541  24.0641  28.0182  -5.1122
 DN2  C23   C  CH2   0  -0.529  21.6410  28.7164  -4.6354
 DN2  C24   C  CR56  0   0.346  22.2043  30.4769  -3.2015
 DN2  C25   C  CR56  0   0.051  21.1075  29.8215  -3.7673
 DN2  C26   C  CR16  0  -0.330  22.0303  31.5499  -2.3433
 DN2  C27   C  CR16  0  -0.340  19.8232  30.2352  -3.4888
 DN2  C28   C  CR16  0  -0.272  19.6322  31.3155  -2.6238
 DN2  C29   C  CR16  0  -0.256  20.7269  31.9584  -2.0630
 DN2  C30   C  CR5   0   0.235  23.6631  26.6892  -5.6826
 DN2  C31   C  CR15  0  -0.203  23.7923  25.4888  -4.9297
 DN2  C32   C  CR15  0  -0.443  23.3293  24.3877  -5.5838
 DN2  S33   S  S2    0   0.267  22.7336  24.7644  -7.1296
 DN2  C34   C  CR5   0  -0.410  23.0986  26.4380  -6.9155
 DN2  C35   C  C     0   0.515  22.7708  27.2790  -8.0680
 DN2  O36   O  OH1   0  -0.589  23.0800  28.5586  -7.9267
 DN2  O37   O  O     0  -0.448  22.2618  26.8242  -9.0677
 DN2  H1    H  HNR5  0   0.375  24.1909  29.9671  -3.0235
 DN2  H3    H  HNH1  0   0.409  21.1303  27.3535  -2.7673
 DN2  H4    H  HCH1  0   0.280  22.8655  26.5729  -0.5249
 DN2  H5C1  H  HCH2  0   0.238  20.8224  26.5635   0.8157
 DN2  H5C2  H  HCH2  0   0.236  19.8289  26.8777  -0.5909
 DN2  H6C1  H  HCH3  0   0.226  19.7907  30.1618   1.0691
 DN2  H6C2  H  HCH3  0   0.212  19.8914  28.6672   1.9999
 DN2  H6C3  H  HCH3  0   0.222  18.8178  28.7687   0.6043
 DN2  H7C1  H  HCH3  0   0.228  22.2997  30.0756   0.8659
 DN2  H7C2  H  HCH3  0   0.228  23.0973  28.8013  -0.0351
 DN2  H7C3  H  HCH3  0   0.213  22.4922  28.4788   1.5905
 DN2  H8    H  HCH1  0   0.245  20.8047  29.1043  -0.8778
 DN2  H11   H  HNH1  0   0.401  22.9538  24.5021   0.0897
 DN2  H12   H  HCH1  0   0.282  21.2992  22.5211  -1.3364
 DN2  H131  H  HCH2  0   0.280  23.0376  20.8462  -0.6204
 DN2  H132  H  HCH2  0   0.273  23.9734  22.1191   0.1134
 DN2  H14   H  HCH1  0   0.216  24.7971  21.3877  -2.1266
 DN2  H17   H  HCH1  0   0.254  21.9855  22.5477   1.6341
 DN2  H19   H  HOH1  0   0.486  19.5628  19.7501   0.1601
 DN2  H21   H  HOH1  0   0.466  19.8830  23.2747   1.8324
 DN2  H221  H  HCH2  0   0.273  25.0463  27.9233  -4.6444
 DN2  H222  H  HCH2  0   0.278  24.1519  28.7789  -5.8820
 DN2  H231  H  HCH2  0   0.266  21.0361  27.8095  -4.6653
 DN2  H232  H  HCH2  0   0.288  21.7209  29.0588  -5.6709
 DN2  H26   H  HCR6  0   0.252  22.8763  32.0467  -1.8852
 DN2  H27   H  HCR6  0   0.248  18.9719  29.7232  -3.9214
 DN2  H28   H  HCR6  0   0.245  18.6298  31.6451  -2.3850
 DN2  H29   H  HCR6  0   0.249  20.5713  32.7880  -1.3850
 DN2  H31   H  HCR5  0   0.271  24.2295  25.4435  -3.9436
 DN2  H32   H  HCR5  0   0.295  23.3147  23.3716  -5.2223
 DN2  H36   H  HOH1  0   0.491  22.8259  29.0476  -8.7241

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
 DN2  N1   C2    single    1.471  0.020  1.471
 DN2  N1   C24   single    1.391  0.020  1.391
 DN2  N1   H1    single    0.890  0.020  1.040
 DN2  C2   C1    single    1.544  0.020  1.544
 DN2  C2   C22   single    1.533  0.020  1.533
 DN2  C2   C23   single    1.540  0.020  1.540
 DN2  C1   O2    double    1.226  0.020  1.226
 DN2  C1   N3    single    1.336  0.020  1.336
 DN2  N3   C4    single    1.441  0.020  1.441
 DN2  N3   H3    single    0.860  0.020  1.020
 DN2  C4   C5    single    1.533  0.020  1.533
 DN2  C4   C9    single    1.526  0.020  1.526
 DN2  C4   H4    single    0.970  0.020  1.090
 DN2  C5   C8    single    1.530  0.020  1.530
 DN2  C5   H5C1  single    0.970  0.020  1.090
 DN2  C5   H5C2  single    0.970  0.020  1.090
 DN2  C6   C8    single    1.525  0.020  1.525
 DN2  C6   H6C1  single    0.970  0.020  1.090
 DN2  C6   H6C2  single    0.970  0.020  1.090
 DN2  C6   H6C3  single    0.970  0.020  1.090
 DN2  C7   C8    single    1.524  0.020  1.524
 DN2  C7   H7C1  single    0.970  0.020  1.090
 DN2  C7   H7C2  single    0.970  0.020  1.090
 DN2  C7   H7C3  single    0.970  0.020  1.090
 DN2  C8   H8    single    0.970  0.020  1.090
 DN2  C9   O10   double    1.219  0.020  1.219
 DN2  C9   N11   single    1.342  0.020  1.342
 DN2  N11  C12   single    1.439  0.020  1.439
 DN2  N11  H11   single    0.860  0.020  1.020
 DN2  C12  C13   single    1.527  0.020  1.527
 DN2  C12  C17   single    1.546  0.020  1.546
 DN2  C12  H12   single    0.970  0.020  1.090
 DN2  C13  C14   single    1.508  0.020  1.508
 DN2  C13  H131  single    0.970  0.020  1.090
 DN2  C13  H132  single    0.970  0.020  1.090
 DN2  C14  F15   single    1.367  0.020  1.367
 DN2  C14  F16   single    1.364  0.020  1.364
 DN2  C14  H14   single    0.970  0.020  1.090
 DN2  C17  C18   single    1.524  0.020  1.524
 DN2  C17  O21   single    1.396  0.020  1.396
 DN2  C17  H17   single    0.970  0.020  1.090
 DN2  C18  O19   single    1.322  0.020  1.322
 DN2  C18  O20   double    1.206  0.020  1.206
 DN2  O19  H19   single    0.850  0.020  0.980
 DN2  O21  H21   single    0.850  0.020  0.980
 DN2  C22  C30   single    1.501  0.020  1.501
 DN2  C22  H221  single    0.970  0.020  1.090
 DN2  C22  H222  single    0.970  0.020  1.090
 DN2  C23  C25   single    1.503  0.020  1.503
 DN2  C23  H231  single    0.970  0.020  1.090
 DN2  C23  H232  single    0.970  0.020  1.090
 DN2  C24  C25   aromatic  1.397  0.020  1.397
 DN2  C24  C26   aromatic  1.385  0.020  1.385
 DN2  C25  C27   aromatic  1.378  0.020  1.378
 DN2  C26  C29   aromatic  1.394  0.020  1.394
 DN2  C26  H26   single    0.930  0.020  1.080
 DN2  C27  C28   aromatic  1.397  0.020  1.397
 DN2  C27  H27   single    0.930  0.020  1.080
 DN2  C28  C29   aromatic  1.388  0.020  1.388
 DN2  C28  H28   single    0.930  0.020  1.080
 DN2  C29  H29   single    0.930  0.020  1.080
 DN2  C30  C31   aromatic  1.423  0.020  1.423
 DN2  C30  C34   aromatic  1.379  0.020  1.379
 DN2  C31  C32   aromatic  1.362  0.020  1.362
 DN2  C31  H31   single    0.930  0.020  1.080
 DN2  C32  S33   aromatic  1.699  0.020  1.699
 DN2  C32  H32   single    0.930  0.020  1.080
 DN2  S33  C34   aromatic  1.726  0.020  1.726
 DN2  C34  C35   single    1.464  0.020  1.464
 DN2  C35  O36   single    1.324  0.020  1.324
 DN2  C35  O37   double    1.211  0.020  1.211
 DN2  O36  H36   single    0.850  0.020  0.980

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
 DN2  H1    N1   C24   117.06  3.000
 DN2  H1    N1   C2    115.53  3.000
 DN2  C24   N1   C2    107.23  3.000
 DN2  C23   C2   C22   113.29  3.000
 DN2  C23   C2   C1    115.05  3.000
 DN2  C22   C2   C1    109.90  3.000
 DN2  C23   C2   N1    101.36  3.000
 DN2  C22   C2   N1    111.09  3.000
 DN2  C1    C2   N1    105.55  3.000
 DN2  N3    C1   O2    123.19  3.000
 DN2  N3    C1   C2    117.75  3.000
 DN2  O2    C1   C2    118.91  3.000
 DN2  H3    N3   C4    116.25  3.000
 DN2  H3    N3   C1    119.74  3.000
 DN2  C4    N3   C1    124.00  3.000
 DN2  H4    C4   C9    110.31  3.000
 DN2  H4    C4   C5    109.65  3.000
 DN2  C9    C4   C5    108.92  3.000
 DN2  H4    C4   N3    107.76  3.000
 DN2  C9    C4   N3    109.33  3.000
 DN2  C5    C4   N3    110.86  3.000
 DN2  H5C2  C5   H5C1  106.12  3.000
 DN2  H5C2  C5   C8    108.95  3.000
 DN2  H5C1  C5   C8    110.11  3.000
 DN2  H5C2  C5   C4    108.92  3.000
 DN2  H5C1  C5   C4    107.65  3.000
 DN2  C8    C5   C4    114.73  3.000
 DN2  H6C3  C6   H6C2  107.68  3.000
 DN2  H6C3  C6   H6C1  107.63  3.000
 DN2  H6C2  C6   H6C1  107.72  3.000
 DN2  H6C3  C6   C8    111.52  3.000
 DN2  H6C2  C6   C8    111.40  3.000
 DN2  H6C1  C6   C8    110.71  3.000
 DN2  H7C3  C7   H7C2  107.77  3.000
 DN2  H7C3  C7   H7C1  107.75  3.000
 DN2  H7C2  C7   H7C1  106.91  3.000
 DN2  H7C3  C7   C8    111.42  3.000
 DN2  H7C2  C7   C8    112.29  3.000
 DN2  H7C1  C7   C8    110.47  3.000
 DN2  H8    C8   C7    107.77  3.000
 DN2  H8    C8   C6    107.28  3.000
 DN2  C7    C8   C6    110.82  3.000
 DN2  H8    C8   C5    108.28  3.000
 DN2  C7    C8   C5    112.84  3.000
 DN2  C6    C8   C5    109.64  3.000
 DN2  N11   C9   O10   124.46  3.000
 DN2  N11   C9   C4    114.76  3.000
 DN2  O10   C9   C4    120.77  3.000
 DN2  H11   N11  C12   117.55  3.000
 DN2  H11   N11  C9    118.36  3.000
 DN2  C12   N11  C9    123.84  3.000
 DN2  H12   C12  C17   108.16  3.000
 DN2  H12   C12  C13   109.71  3.000
 DN2  C17   C12  C13   111.58  3.000
 DN2  H12   C12  N11   107.06  3.000
 DN2  C17   C12  N11   108.62  3.000
 DN2  C13   C12  N11   111.55  3.000
 DN2  H132  C13  H131  105.72  3.000
 DN2  H132  C13  C14   108.06  3.000
 DN2  H131  C13  C14   106.15  3.000
 DN2  H132  C13  C12   110.83  3.000
 DN2  H131  C13  C12   110.13  3.000
 DN2  C14   C13  C12   115.41  3.000
 DN2  H14   C14  F16   107.81  3.000
 DN2  H14   C14  F15   107.96  3.000
 DN2  F16   C14  F15   106.20  3.000
 DN2  H14   C14  C13   111.74  3.000
 DN2  F16   C14  C13   112.30  3.000
 DN2  F15   C14  C13   110.57  3.000
 DN2  H17   C17  O21   112.20  3.000
 DN2  H17   C17  C18   106.67  3.000
 DN2  O21   C17  C18   111.70  3.000
 DN2  H17   C17  C12   108.40  3.000
 DN2  O21   C17  C12   107.39  3.000
 DN2  C18   C17  C12   110.45  3.000
 DN2  O20   C18  O19   124.08  3.000
 DN2  O20   C18  C17   123.71  3.000
 DN2  O19   C18  C17   112.21  3.000
 DN2  H19   O19  C18   110.09  3.000
 DN2  H21   O21  C17   108.95  3.000
 DN2  H222  C22  H221  106.97  3.000
 DN2  H222  C22  C30   111.87  3.000
 DN2  H221  C22  C30   109.04  3.000
 DN2  H222  C22  C2    107.81  3.000
 DN2  H221  C22  C2    109.06  3.000
 DN2  C30   C22  C2    111.94  3.000
 DN2  H232  C23  H231  105.96  3.000
 DN2  H232  C23  C25   110.04  3.000
 DN2  H231  C23  C25   115.49  3.000
 DN2  H232  C23  C2    108.70  3.000
 DN2  H231  C23  C2    114.53  3.000
 DN2  C25   C23  C2    102.01  3.000
 DN2  C26   C24  C25   121.04  3.000
 DN2  C26   C24  N1    128.89  3.000
 DN2  C25   C24  N1    110.06  3.000
 DN2  C27   C25  C24   120.60  3.000
 DN2  C27   C25  C23   131.93  3.000
 DN2  C24   C25  C23   107.46  3.000
 DN2  H26   C26  C29   120.73  3.000
 DN2  H26   C26  C24   121.30  3.000
 DN2  C29   C26  C24   117.96  3.000
 DN2  H27   C27  C28   120.35  3.000
 DN2  H27   C27  C25   120.65  3.000
 DN2  C28   C27  C25   118.99  3.000
 DN2  H28   C28  C29   120.03  3.000
 DN2  H28   C28  C27   119.92  3.000
 DN2  C29   C28  C27   120.04  3.000
 DN2  H29   C29  C28   119.65  3.000
 DN2  H29   C29  C26   118.99  3.000
 DN2  C28   C29  C26   121.36  3.000
 DN2  C34   C30  C31   110.89  3.000
 DN2  C34   C30  C22   127.62  3.000
 DN2  C31   C30  C22   121.45  3.000
 DN2  H31   C31  C32   122.85  3.000
 DN2  H31   C31  C30   123.74  3.000
 DN2  C32   C31  C30   113.40  3.000
 DN2  H32   C32  S33   120.61  3.000
 DN2  H32   C32  C31   127.25  3.000
 DN2  S33   C32  C31   112.14  3.000
 DN2  C34   S33  C32    91.60  3.000
 DN2  C35   C34  S33   114.33  3.000
 DN2  C35   C34  C30   133.70  3.000
 DN2  S33   C34  C30   111.97  3.000
 DN2  O37   C35  O36   123.33  3.000
 DN2  O37   C35  C34   121.90  3.000
 DN2  O36   C35  C34   114.77  3.000
 DN2  H36   O36  C35   109.79  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
 DN2  CONST_01  C28   C27  C25  C24     0.00   0.0  0
 DN2  CONST_02  C28   C29  C26  C24     0.00   0.0  0
 DN2  CONST_03  C29   C26  C24  C25     0.00   0.0  0
 DN2  CONST_04  C29   C28  C27  C25     0.00   0.0  0
 DN2  CONST_05  C27   C25  C24  C26     0.00   0.0  0
 DN2  CONST_06  C27   C28  C29  C26     0.00   0.0  0
 DN2  CONST_07  S33   C32  C31  C30     0.00   0.0  0
 DN2  CONST_08  C32   S33  C34  C30     0.00   0.0  0
 DN2  CONST_09  S33   C34  C30  C31     0.00   0.0  0
 DN2  CONST_10  C34   S33  C32  C31     0.00   0.0  0
 DN2  CONST_11  C34   C30  C31  C32     0.00   0.0  0
 DN2  CONST_12  C32   C31  C30  C22   180.00   0.0  0
 DN2  CONST_13  S33   C34  C30  C22   180.00   0.0  0
 DN2  CONST_14  C35   C34  C30  C31   180.00   0.0  0
 DN2  CONST_15  C35   C34  S33  C32   180.00   0.0  0
 DN2  CONST_16  H26   C26  C24  N1      0.00   0.0  0
 DN2  CONST_17  H27   C27  C25  C23     0.00   0.0  0
 DN2  CONST_18  H29   C29  C26  C24   180.00   0.0  0
 DN2  CONST_19  H28   C28  C27  C25   180.00   0.0  0
 DN2  CONST_20  H32   C32  C31  C30   180.00   0.0  0
 DN2  CONST_21  H31   C31  C32  S33   180.00   0.0  0
 DN2  CONST_22  C4    N3   C1   C2    180.00   0.0  0
 DN2  CONST_23  H3    N3   C1   C2      0.00   0.0  0
 DN2  CONST_24  H36   O36  C35  C34   180.00   0.0  0
 DN2  CONST_25  C4    N3   C1   O2      0.00   0.0  0
 DN2  CONST_26  C12   N11  C9   C4    180.00   0.0  0
 DN2  CONST_27  C12   N11  C9   O10     0.00   0.0  0
 DN2  CONST_28  H11   N11  C9   C4      0.00   0.0  0
 DN2  CONST_29  H19   O19  C18  C17   180.00   0.0  0
 DN2  Var_01    C25   C24  N1   C2    -21.85  30.0  1
 DN2  Var_02    C24   C25  C23  C2     20.36  30.0  1
 DN2  Var_03    C31   C30  C22  C2    -73.94  30.0  2
 DN2  Var_04    O36   C35  C34  C30     0.52  30.0  2
 DN2  Var_05    C6    C8   C5   C4   -179.30  30.0  3
 DN2  Var_06    F15   C14  C13  C12   -51.64  30.0  3
 DN2  Var_07    H6C1  C6   C8   C5   -173.24  30.0  3
 DN2  Var_08    H7C1  C7   C8   C5   -176.26  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
 DN2  chir_01  C2   N1   C22  C23  positiv
 DN2  chir_02  C4   N3   C5   C9   negativ
 DN2  chir_03  C12  N11  C13  C17  negativ
 DN2  chir_04  C17  O21  C12  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
 DN2  plan-1  C22  0.020
 DN2  plan-1  C30  0.020
 DN2  plan-1  C31  0.020
 DN2  plan-1  C32  0.020
 DN2  plan-1  S33  0.020
 DN2  plan-1  C34  0.020
 DN2  plan-1  C35  0.020
 DN2  plan-1  H31  0.020
 DN2  plan-1  H32  0.020
 DN2  plan-2  N1   0.020
 DN2  plan-2  C23  0.020
 DN2  plan-2  C24  0.020
 DN2  plan-2  C25  0.020
 DN2  plan-2  C26  0.020
 DN2  plan-2  C27  0.020
 DN2  plan-2  C28  0.020
 DN2  plan-2  C29  0.020
 DN2  plan-2  H26  0.020
 DN2  plan-2  H27  0.020
 DN2  plan-2  H28  0.020
 DN2  plan-2  H29  0.020
 DN2  plan-3  C2   0.020
 DN2  plan-3  C1   0.020
 DN2  plan-3  O2   0.020
 DN2  plan-3  N3   0.020
 DN2  plan-3  C4   0.020
 DN2  plan-3  H3   0.020
 DN2  plan-4  C4   0.020
 DN2  plan-4  C9   0.020
 DN2  plan-4  O10  0.020
 DN2  plan-4  N11  0.020
 DN2  plan-4  C12  0.020
 DN2  plan-4  H11  0.020
 DN2  plan-5  C17  0.020
 DN2  plan-5  C18  0.020
 DN2  plan-5  O19  0.020
 DN2  plan-5  O20  0.020
 DN2  plan-5  H19  0.020
 DN2  plan-6  C34  0.020
 DN2  plan-6  C35  0.020
 DN2  plan-6  O36  0.020
 DN2  plan-6  O37  0.020
 DN2  plan-6  H36  0.020

