# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 02:51:31 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)-D-leucyl]amino}-3,4,5-trideoxy-5,5-difluoro-D-erythro-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
 DN1  DN1  '3-{[N-({(2S)-2-[(2-carboxythiophen-3-yl)methyl]-2,3-dihydro-1H-indol-2-yl}carbonyl)-D-leucyl]amino}-3,4,5-trideoxy-5,5-difluoro-D-erythro-pentonic acid'  ligand  70  39  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DN1
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
 DN1  N1    N  NR15  0  -0.734  65.5908  22.6297   3.4725
 DN1  C2    C  CR5   0  -0.026  66.6814  23.3471   4.1698
 DN1  C1    C  C     0   0.578  67.9374  22.6500   3.6147
 DN1  O2    O  O     0  -0.458  68.5384  21.7969   4.2423
 DN1  N3    N  NH1   0  -0.651  68.2119  22.9438   2.3262
 DN1  C4    C  CH1   0  -0.219  68.9869  22.0975   1.4503
 DN1  C5    C  CH2   0  -0.420  69.9495  22.8935   0.5734
 DN1  C6    C  CH3   0  -0.656  70.6270  24.9846   1.8875
 DN1  C7    C  CH3   0  -0.657  72.2490  23.8431   0.3749
 DN1  C8    C  CH1   0  -0.231  71.0664  23.6368   1.3197
 DN1  C9    C  C     0   0.580  68.0789  21.1935   0.5834
 DN1  O10   O  O     0  -0.484  68.5404  20.6284  -0.3928
 DN1  N11   N  NH1   0  -0.686  66.8149  21.0724   1.0218
 DN1  C12   C  CH1   0  -0.128  65.7295  20.3113   0.4400
 DN1  C13   C  CH2   0  -0.576  66.0953  18.9162  -0.0666
 DN1  C14   C  CH1   0   0.547  66.5494  17.9973   1.0378
 DN1  F15   F  F     0  -0.338  67.7758  18.3403   1.5242
 DN1  F16   F  F     0  -0.349  66.6809  16.7272   0.5500
 DN1  C17   C  CH1   0  -0.054  64.9922  21.1544  -0.6152
 DN1  C18   C  C     0   0.502  63.6204  20.5432  -0.8849
 DN1  O19   O  OH1   0  -0.575  63.4310  20.2106  -2.1482
 DN1  O20   O  O     0  -0.439  62.7969  20.3977  -0.0150
 DN1  O21   O  OH1   0  -0.642  65.7927  21.2862  -1.7439
 DN1  C22   C  CH2   0  -0.541  66.5357  23.1607   5.6916
 DN1  C23   C  CH2   0  -0.521  66.5139  24.8295   3.7330
 DN1  C24   C  CR56  0   0.347  64.7077  23.5502   2.9112
 DN1  C25   C  CR56  0   0.080  65.2076  24.8441   2.9982
 DN1  C26   C  CR16  0  -0.321  63.5046  23.2822   2.2737
 DN1  C27   C  CR16  0  -0.336  64.5051  25.9007   2.4513
 DN1  C28   C  CR16  0  -0.268  63.2916  25.6516   1.8132
 DN1  C29   C  CR16  0  -0.270  62.8017  24.3531   1.7299
 DN1  C30   C  CR5   0   0.231  67.4182  24.0405   6.5279
 DN1  C31   C  CR15  0  -0.211  68.7942  23.7540   6.7435
 DN1  C32   C  CR15  0  -0.442  69.4205  24.6719   7.5320
 DN1  S33   S  S2    0   0.269  68.3688  25.9064   8.0397
 DN1  C34   C  CR5   0  -0.405  67.0488  25.1974   7.1852
 DN1  C35   C  C     0   0.516  65.7837  25.9252   7.3150
 DN1  O36   O  O     0  -0.447  65.6865  26.9276   7.9866
 DN1  O37   O  OH1   0  -0.587  64.7750  25.4002   6.6383
 DN1  H1    H  HNR5  0   0.397  65.1825  21.8633   3.9914
 DN1  H3    H  HNH1  0   0.406  67.6765  23.6668   1.8696
 DN1  H4    H  HCH1  0   0.292  69.5687  21.4206   2.0825
 DN1  H5C1  H  HCH2  0   0.231  69.3877  23.5999  -0.0496
 DN1  H5C2  H  HCH2  0   0.249  70.4100  22.1834  -0.1138
 DN1  H6C1  H  HCH3  0   0.225  71.4716  25.5049   2.3421
 DN1  H6C2  H  HCH3  0   0.228  69.8565  24.8878   2.6497
 DN1  H6C3  H  HCH3  0   0.214  70.2337  25.6246   1.0937
 DN1  H7C1  H  HCH3  0   0.226  73.0625  24.3774   0.8681
 DN1  H7C2  H  HCH3  0   0.215  71.9499  24.4304  -0.4969
 DN1  H7C3  H  HCH3  0   0.226  72.6422  22.8917   0.0129
 DN1  H8    H  HCH1  0   0.220  71.4060  23.0059   2.1500
 DN1  H11   H  HNH1  0   0.433  66.5331  21.6116   1.8328
 DN1  H12   H  HCH1  0   0.278  65.0161  20.1769   1.2578
 DN1  H13   H  HCH2  0   0.287  66.8337  18.9460  -0.8646
 DN1  H13D  H  HCH2  0   0.272  65.1891  18.4618  -0.4773
 DN1  H14   H  HCH1  0   0.190  65.8543  17.9637   1.8795
 DN1  H17   H  HCH1  0   0.272  64.7828  22.1273  -0.1448
 DN1  H19   H  HOH1  0   0.485  62.5406  19.8445  -2.2637
 DN1  H21   H  HOH1  0   0.464  65.4492  21.9965  -2.2949
 DN1  H221  H  HCH2  0   0.279  66.7462  22.1187   5.9397
 DN1  H222  H  HCH2  0   0.283  65.4906  23.3343   5.9360
 DN1  H231  H  HCH2  0   0.268  67.3396  25.1886   3.1143
 DN1  H232  H  HCH2  0   0.287  66.5039  25.4979   4.5923
 DN1  H26   H  HCR6  0   0.259  63.1224  22.2724   2.1892
 DN1  H27   H  HCR6  0   0.251  64.8895  26.9109   2.5210
 DN1  H28   H  HCR6  0   0.251  62.7300  26.4700   1.3825
 DN1  H29   H  HCR6  0   0.255  61.8609  24.1648   1.2288
 DN1  H31   H  HCR5  0   0.278  69.2915  22.8881   6.3347
 DN1  H32   H  HCR5  0   0.305  70.4545  24.6719   7.8417
 DN1  H37   H  HOH1  0   0.491  63.9788  25.9392   6.7621

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
 DN1  N1   C2    single    1.480  0.020  1.480
 DN1  N1   C24   single    1.394  0.020  1.394
 DN1  N1   H1    single    0.890  0.020  1.040
 DN1  C2   C1    single    1.540  0.020  1.540
 DN1  C2   C22   single    1.540  0.020  1.540
 DN1  C2   C23   single    1.554  0.020  1.554
 DN1  C1   O2    double    1.218  0.020  1.218
 DN1  C1   N3    single    1.350  0.020  1.350
 DN1  N3   C4    single    1.444  0.020  1.444
 DN1  N3   H3    single    0.860  0.020  1.020
 DN1  C4   C5    single    1.526  0.020  1.526
 DN1  C4   C9    single    1.547  0.020  1.547
 DN1  C4   H4    single    0.970  0.020  1.090
 DN1  C5   C8    single    1.535  0.020  1.535
 DN1  C5   H5C1  single    0.970  0.020  1.090
 DN1  C5   H5C2  single    0.970  0.020  1.090
 DN1  C6   C8    single    1.527  0.020  1.527
 DN1  C6   H6C1  single    0.970  0.020  1.090
 DN1  C6   H6C2  single    0.970  0.020  1.090
 DN1  C6   H6C3  single    0.970  0.020  1.090
 DN1  C7   C8    single    1.528  0.020  1.528
 DN1  C7   H7C1  single    0.970  0.020  1.090
 DN1  C7   H7C2  single    0.970  0.020  1.090
 DN1  C7   H7C3  single    0.970  0.020  1.090
 DN1  C8   H8    single    0.970  0.020  1.090
 DN1  C9   O10   double    1.219  0.020  1.219
 DN1  C9   N11   single    1.343  0.020  1.343
 DN1  N11  C12   single    1.448  0.020  1.448
 DN1  N11  H11   single    0.860  0.020  1.020
 DN1  C12  C13   single    1.529  0.020  1.529
 DN1  C12  C17   single    1.539  0.020  1.539
 DN1  C12  H12   single    0.970  0.020  1.090
 DN1  C13  C14   single    1.507  0.020  1.507
 DN1  C13  H13   single    0.970  0.020  1.090
 DN1  C13  H13D  single    0.970  0.020  1.090
 DN1  C14  F15   single    1.363  0.020  1.363
 DN1  C14  F16   single    1.367  0.020  1.367
 DN1  C14  H14   single    0.970  0.020  1.090
 DN1  C17  C18   single    1.526  0.020  1.526
 DN1  C17  O21   single    1.390  0.020  1.390
 DN1  C17  H17   single    0.970  0.020  1.090
 DN1  C18  O19   single    1.320  0.020  1.320
 DN1  C18  O20   double    1.207  0.020  1.207
 DN1  O19  H19   single    0.850  0.020  0.980
 DN1  O21  H21   single    0.850  0.020  0.980
 DN1  C22  C30   single    1.501  0.020  1.501
 DN1  C22  H221  single    0.970  0.020  1.090
 DN1  C22  H222  single    0.970  0.020  1.090
 DN1  C23  C25   single    1.499  0.020  1.499
 DN1  C23  H231  single    0.970  0.020  1.090
 DN1  C23  H232  single    0.970  0.020  1.090
 DN1  C24  C25   aromatic  1.390  0.020  1.390
 DN1  C24  C26   aromatic  1.388  0.020  1.388
 DN1  C25  C27   aromatic  1.382  0.020  1.382
 DN1  C26  C29   aromatic  1.392  0.020  1.392
 DN1  C26  H26   single    0.930  0.020  1.080
 DN1  C27  C28   aromatic  1.393  0.020  1.393
 DN1  C27  H27   single    0.930  0.020  1.080
 DN1  C28  C29   aromatic  1.390  0.020  1.390
 DN1  C28  H28   single    0.930  0.020  1.080
 DN1  C29  H29   single    0.930  0.020  1.080
 DN1  C30  C31   aromatic  1.422  0.020  1.422
 DN1  C30  C34   aromatic  1.381  0.020  1.381
 DN1  C31  C32   aromatic  1.363  0.020  1.363
 DN1  C31  H31   single    0.930  0.020  1.080
 DN1  C32  S33   aromatic  1.699  0.020  1.699
 DN1  C32  H32   single    0.930  0.020  1.080
 DN1  S33  C34   aromatic  1.725  0.020  1.725
 DN1  C34  C35   single    1.465  0.020  1.465
 DN1  C35  O36   double    1.210  0.020  1.210
 DN1  C35  O37   single    1.323  0.020  1.323
 DN1  O37  H37   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
 DN1  H1    N1   C24   116.82  3.000
 DN1  H1    N1   C2    115.02  3.000
 DN1  C24   N1   C2    109.66  3.000
 DN1  C23   C2   C22   112.51  3.000
 DN1  C23   C2   C1    114.72  3.000
 DN1  C22   C2   C1    112.24  3.000
 DN1  C23   C2   N1    104.51  3.000
 DN1  C22   C2   N1    109.71  3.000
 DN1  C1    C2   N1    102.23  3.000
 DN1  N3    C1   O2    122.97  3.000
 DN1  N3    C1   C2    114.29  3.000
 DN1  O2    C1   C2    122.27  3.000
 DN1  H3    N3   C4    115.49  3.000
 DN1  H3    N3   C1    118.69  3.000
 DN1  C4    N3   C1    124.10  3.000
 DN1  H4    C4   C9    105.93  3.000
 DN1  H4    C4   C5    108.63  3.000
 DN1  C9    C4   C5    110.67  3.000
 DN1  H4    C4   N3    107.31  3.000
 DN1  C9    C4   N3    111.56  3.000
 DN1  C5    C4   N3    112.42  3.000
 DN1  H5C2  C5   H5C1  106.14  3.000
 DN1  H5C2  C5   C8    108.33  3.000
 DN1  H5C1  C5   C8    109.69  3.000
 DN1  H5C2  C5   C4    106.79  3.000
 DN1  H5C1  C5   C4    109.83  3.000
 DN1  C8    C5   C4    115.60  3.000
 DN1  H6C3  C6   H6C2  107.82  3.000
 DN1  H6C3  C6   H6C1  107.57  3.000
 DN1  H6C2  C6   H6C1  107.38  3.000
 DN1  H6C3  C6   C8    110.51  3.000
 DN1  H6C2  C6   C8    112.69  3.000
 DN1  H6C1  C6   C8    110.67  3.000
 DN1  H7C3  C7   H7C2  107.61  3.000
 DN1  H7C3  C7   H7C1  107.95  3.000
 DN1  H7C2  C7   H7C1  107.55  3.000
 DN1  H7C3  C7   C8    111.49  3.000
 DN1  H7C2  C7   C8    110.74  3.000
 DN1  H7C1  C7   C8    111.33  3.000
 DN1  H8    C8   C7    107.83  3.000
 DN1  H8    C8   C6    108.38  3.000
 DN1  C7    C8   C6    109.48  3.000
 DN1  H8    C8   C5    108.35  3.000
 DN1  C7    C8   C5    109.14  3.000
 DN1  C6    C8   C5    113.50  3.000
 DN1  N11   C9   O10   125.16  3.000
 DN1  N11   C9   C4    114.97  3.000
 DN1  O10   C9   C4    119.84  3.000
 DN1  H11   N11  C12   113.13  3.000
 DN1  H11   N11  C9    118.33  3.000
 DN1  C12   N11  C9    128.44  3.000
 DN1  H12   C12  C17   105.52  3.000
 DN1  H12   C12  C13   106.96  3.000
 DN1  C17   C12  C13   112.80  3.000
 DN1  H12   C12  N11   104.66  3.000
 DN1  C17   C12  N11   110.29  3.000
 DN1  C13   C12  N11   115.69  3.000
 DN1  H13D  C13  H13   107.36  3.000
 DN1  H13D  C13  C14   105.76  3.000
 DN1  H13   C13  C14   110.48  3.000
 DN1  H13D  C13  C12   107.77  3.000
 DN1  H13   C13  C12   112.37  3.000
 DN1  C14   C13  C12   112.69  3.000
 DN1  H14   C14  F16   107.92  3.000
 DN1  H14   C14  F15   107.78  3.000
 DN1  F16   C14  F15   105.94  3.000
 DN1  H14   C14  C13   113.07  3.000
 DN1  F16   C14  C13   109.51  3.000
 DN1  F15   C14  C13   112.29  3.000
 DN1  H17   C17  O21   111.88  3.000
 DN1  H17   C17  C18   104.98  3.000
 DN1  O21   C17  C18   114.34  3.000
 DN1  H17   C17  C12   106.40  3.000
 DN1  O21   C17  C12   109.44  3.000
 DN1  C18   C17  C12   109.42  3.000
 DN1  O20   C18  O19   124.17  3.000
 DN1  O20   C18  C17   122.31  3.000
 DN1  O19   C18  C17   113.52  3.000
 DN1  H19   O19  C18   109.93  3.000
 DN1  H21   O21  C17   109.23  3.000
 DN1  H222  C22  H221  106.66  3.000
 DN1  H222  C22  C30   110.27  3.000
 DN1  H221  C22  C30   108.64  3.000
 DN1  H222  C22  C2    107.08  3.000
 DN1  H221  C22  C2    108.77  3.000
 DN1  C30   C22  C2    115.09  3.000
 DN1  H232  C23  H231  104.60  3.000
 DN1  H232  C23  C25   111.90  3.000
 DN1  H231  C23  C25   112.20  3.000
 DN1  H232  C23  C2    111.39  3.000
 DN1  H231  C23  C2    113.03  3.000
 DN1  C25   C23  C2    103.94  3.000
 DN1  C26   C24  C25   121.36  3.000
 DN1  C26   C24  N1    127.36  3.000
 DN1  C25   C24  N1    111.21  3.000
 DN1  C27   C25  C24   120.28  3.000
 DN1  C27   C25  C23   130.14  3.000
 DN1  C24   C25  C23   109.58  3.000
 DN1  H26   C26  C29   120.58  3.000
 DN1  H26   C26  C24   121.46  3.000
 DN1  C29   C26  C24   117.96  3.000
 DN1  H27   C27  C28   120.35  3.000
 DN1  H27   C27  C25   120.49  3.000
 DN1  C28   C27  C25   119.16  3.000
 DN1  H28   C28  C29   119.98  3.000
 DN1  H28   C28  C27   119.94  3.000
 DN1  C29   C28  C27   120.08  3.000
 DN1  H29   C29  C28   119.76  3.000
 DN1  H29   C29  C26   119.08  3.000
 DN1  C28   C29  C26   121.15  3.000
 DN1  C34   C30  C31   110.82  3.000
 DN1  C34   C30  C22   126.80  3.000
 DN1  C31   C30  C22   122.37  3.000
 DN1  H31   C31  C32   123.23  3.000
 DN1  H31   C31  C30   123.39  3.000
 DN1  C32   C31  C30   113.38  3.000
 DN1  H32   C32  S33   120.48  3.000
 DN1  H32   C32  C31   127.32  3.000
 DN1  S33   C32  C31   112.20  3.000
 DN1  C34   S33  C32    91.55  3.000
 DN1  C35   C34  S33   114.37  3.000
 DN1  C35   C34  C30   133.57  3.000
 DN1  S33   C34  C30   112.05  3.000
 DN1  O37   C35  O36   123.44  3.000
 DN1  O37   C35  C34   114.57  3.000
 DN1  O36   C35  C34   122.00  3.000
 DN1  H37   O37  C35   109.88  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
 DN1  CONST_01  C28   C27  C25  C24     0.00   0.0  0
 DN1  CONST_02  C28   C29  C26  C24     0.00   0.0  0
 DN1  CONST_03  C29   C26  C24  C25     0.00   0.0  0
 DN1  CONST_04  C29   C28  C27  C25     0.00   0.0  0
 DN1  CONST_05  C27   C25  C24  C26     0.00   0.0  0
 DN1  CONST_06  C27   C28  C29  C26     0.00   0.0  0
 DN1  CONST_07  S33   C32  C31  C30     0.00   0.0  0
 DN1  CONST_08  C32   S33  C34  C30     0.00   0.0  0
 DN1  CONST_09  S33   C34  C30  C31     0.00   0.0  0
 DN1  CONST_10  C34   S33  C32  C31     0.00   0.0  0
 DN1  CONST_11  C34   C30  C31  C32     0.00   0.0  0
 DN1  CONST_12  C32   C31  C30  C22   180.00   0.0  0
 DN1  CONST_13  S33   C34  C30  C22   180.00   0.0  0
 DN1  CONST_14  C35   C34  C30  C31   180.00   0.0  0
 DN1  CONST_15  C35   C34  S33  C32   180.00   0.0  0
 DN1  CONST_16  H26   C26  C24  N1      0.00   0.0  0
 DN1  CONST_17  H27   C27  C25  C23     0.00   0.0  0
 DN1  CONST_18  H29   C29  C26  C24   180.00   0.0  0
 DN1  CONST_19  H28   C28  C27  C25   180.00   0.0  0
 DN1  CONST_20  H32   C32  C31  C30   180.00   0.0  0
 DN1  CONST_21  H31   C31  C32  S33   180.00   0.0  0
 DN1  CONST_23  H3    N3   C1   C2      0.00   0.0  0
 DN1  CONST_24  H37   O37  C35  C34   180.00   0.0  0
 DN1  CONST_26  C12   N11  C9   C4    180.00   0.0  0
 DN1  CONST_27  C12   N11  C9   O10     0.00   0.0  0
 DN1  CONST_28  H11   N11  C9   C4      0.00   0.0  0
 DN1  CONST_29  H19   O19  C18  C17   180.00   0.0  0
 DN1  Var_01    C25   C24  N1   C2      8.79  30.0  1
 DN1  Var_02    C24   C25  C23  C2     -3.99  30.0  1
 DN1  Var_03    C31   C30  C22  C2    -79.12  30.0  2
 DN1  Var_04    O36   C35  C34  C30   178.15  30.0  2
 DN1  Var_05    C6    C8   C5   C4    -82.56  30.0  3
 DN1  Var_06    F15   C14  C13  C12   -70.93  30.0  3
 DN1  Var_07    H6C1  C6   C8   C5   -175.80  30.0  3
 DN1  Var_08    H7C1  C7   C8   C5    179.52  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
 DN1  chir_01  C2   N1   C22  C23  positiv
 DN1  chir_02  C4   N3   C5   C9   positiv
 DN1  chir_03  C12  N11  C13  C17  positiv
 DN1  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
 DN1  plan-1  C22  0.020
 DN1  plan-1  C30  0.020
 DN1  plan-1  C31  0.020
 DN1  plan-1  C32  0.020
 DN1  plan-1  S33  0.020
 DN1  plan-1  C34  0.020
 DN1  plan-1  C35  0.020
 DN1  plan-1  H31  0.020
 DN1  plan-1  H32  0.020
 DN1  plan-2  N1   0.020
 DN1  plan-2  C23  0.020
 DN1  plan-2  C24  0.020
 DN1  plan-2  C25  0.020
 DN1  plan-2  C26  0.020
 DN1  plan-2  C27  0.020
 DN1  plan-2  C28  0.020
 DN1  plan-2  C29  0.020
 DN1  plan-2  H26  0.020
 DN1  plan-2  H27  0.020
 DN1  plan-2  H28  0.020
 DN1  plan-2  H29  0.020
 DN1  plan-3  C2   0.020
 DN1  plan-3  C1   0.020
 DN1  plan-3  O2   0.020
 DN1  plan-3  N3   0.020
 DN1  plan-3  C4   0.020
 DN1  plan-3  H3   0.020
 DN1  plan-4  C4   0.020
 DN1  plan-4  C9   0.020
 DN1  plan-4  O10  0.020
 DN1  plan-4  N11  0.020
 DN1  plan-4  C12  0.020
 DN1  plan-4  H11  0.020
 DN1  plan-5  C17  0.020
 DN1  plan-5  C18  0.020
 DN1  plan-5  O19  0.020
 DN1  plan-5  O20  0.020
 DN1  plan-5  H19  0.020
 DN1  plan-6  C34  0.020
 DN1  plan-6  C35  0.020
 DN1  plan-6  O36  0.020
 DN1  plan-6  O37  0.020
 DN1  plan-6  H37  0.020

