# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 22:20:31 2022
#   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  68  39  .  2022-03-18  2022-03-18
;
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  -0.760  -0.1015   0.1245  -2.7893
 DN2  C2    C  CR5    0   0.013  -0.0770  -1.3301  -2.6365
 DN2  C1    C  C      0   0.568   0.0808  -1.7259  -1.1587
 DN2  O2    O  O      0  -0.507   0.0282  -2.9035  -0.8225
 DN2  N3    N  NH1    0  -0.606   0.2750  -0.7033  -0.3254
 DN2  C4    C  CH1    0  -0.246   0.3618  -0.8113   1.1036
 DN2  C5    C  CH2    0  -0.412   1.6240  -0.1290   1.6473
 DN2  C6    C  CH3    0  -0.652   4.1075   0.1127   1.6355
 DN2  C7    C  CH3    0  -0.663   3.0966  -2.1803   1.5192
 DN2  C8    C  CH1    0  -0.232   2.9337  -0.7165   1.1253
 DN2  C9    C  C      0   0.572  -0.8535  -0.1515   1.7514
 DN2  O10   O  O      0  -0.479  -1.3784   0.8348   1.2628
 DN2  N11   N  NH1    0  -0.640  -1.2381  -0.7269   2.9031
 DN2  C12   C  CH1    0  -0.117  -2.1739  -0.1544   3.8486
 DN2  C13   C  CH2    0  -0.554  -3.4185  -1.0293   3.9916
 DN2  C14   C  CH1    0   0.546  -4.1733  -1.1880   2.7011
 DN2  F15   F  F      0  -0.351  -5.2803  -1.9674   2.8945
 DN2  F16   F  F      0  -0.350  -4.6351   0.0203   2.2583
 DN2  C17   C  CH1    0  -0.096  -1.4722   0.0406   5.1955
 DN2  C18   C  C      0   0.420  -0.2694   1.0010   5.0351
 DN2  O19   O  OC    -1  -0.584  -0.4989   2.1441   4.6190
 DN2  O20   O  O      0  -0.603   0.8345   0.5030   5.3543
 DN2  O21   O  OH1    0  -0.695  -1.0213  -1.1858   5.7064
 DN2  C22   C  CH2    0  -0.537   1.0667  -1.9654  -3.4472
 DN2  C23   C  CH2    0  -0.500  -1.4612  -1.8308  -3.1409
 DN2  C24   C  CR56   0   0.332  -1.3827   0.5221  -3.1488
 DN2  C25   C  CR56   0   0.069  -2.2449  -0.5630  -3.3021
 DN2  C26   C  CR16   0  -0.332  -1.8355   1.8219  -3.3352
 DN2  C27   C  CR16   0  -0.344  -3.5747  -0.3626  -3.6178
 DN2  C28   C  CR16   0  -0.276  -4.0441   0.9388  -3.7977
 DN2  C29   C  CR16   0  -0.271  -3.1736   2.0147  -3.6668
 DN2  C30   C  CR5    0   0.214   2.4575  -1.7117  -2.9346
 DN2  C31   C  CR15   0  -0.200   3.1105  -2.6624  -2.0947
 DN2  C32   C  CR15   0  -0.457   4.3810  -2.3087  -1.7619
 DN2  S33   S  S2     0   0.202   4.8147  -0.8127  -2.4587
 DN2  C34   C  CR5    0  -0.437   3.2732  -0.6412  -3.2133
 DN2  C35   C  C      0   0.424   3.1072   0.5818  -4.0690
 DN2  O36   O  OC    -1  -0.576   4.1368   1.2532  -4.2456
 DN2  O37   O  O      0  -0.581   1.9670   0.8275  -4.5279
 DN2  H1    H  HNR5   0   0.411   0.6611   0.4922  -3.3733
 DN2  H3    H  HNH1   0   0.402   0.2364   0.2141  -0.7529
 DN2  H4    H  HCH1   0   0.270   0.3833  -1.8723   1.3582
 DN2  H5C1  H  HCH2   0   0.237   1.6065  -0.1865   2.7411
 DN2  H5C2  H  HCH2   0   0.233   1.5773   0.9364   1.3976
 DN2  H6C1  H  HCH3   0   0.224   5.0497  -0.2461   1.2184
 DN2  H6C2  H  HCH3   0   0.222   4.0029   1.1642   1.3615
 DN2  H6C3  H  HCH3   0   0.210   4.1853   0.0604   2.7246
 DN2  H7C1  H  HCH3   0   0.211   3.0028  -2.3063   2.6015
 DN2  H7C2  H  HCH3   0   0.229   2.3571  -2.8206   1.0376
 DN2  H7C3  H  HCH3   0   0.224   4.0785  -2.5560   1.2270
 DN2  H8    H  HCH1   0   0.241   2.9289  -0.6558   0.0322
 DN2  H11   H  HNH1   0   0.390  -0.7342  -1.5434   3.2169
 DN2  H12   H  HCH1   0   0.268  -2.4585   0.8303   3.4811
 DN2  H131  H  HCH2   0   0.260  -3.1359  -2.0245   4.3431
 DN2  H132  H  HCH2   0   0.261  -4.0833  -0.5931   4.7425
 DN2  H14   H  HCH1   0   0.187  -3.5849  -1.6363   1.9003
 DN2  H17   H  HCH1   0   0.221  -2.1948   0.5023   5.8847
 DN2  H21   H  HOH1   0   0.433  -0.0560  -1.0361   5.7589
 DN2  H221  H  HCH2   0   0.259   0.9026  -3.0443  -3.4597
 DN2  H222  H  HCH2   0   0.262   0.9651  -1.6237  -4.4779
 DN2  H231  H  HCH2   0   0.260  -1.3617  -2.3470  -4.1017
 DN2  H232  H  HCH2   0   0.263  -1.9187  -2.5438  -2.4553
 DN2  H26   H  HCR6   0   0.250  -1.1675   2.6664  -3.2199
 DN2  H27   H  HCR6   0   0.243  -4.2454  -1.2055  -3.7364
 DN2  H28   H  HCR6   0   0.243  -5.0838   1.1107  -4.0439
 DN2  H29   H  HCR6   0   0.247  -3.5420   3.0222  -3.8144
 DN2  H31   H  HCR5   0   0.253   2.6371  -3.5731  -1.7549
 DN2  H32   H  HCR5   0   0.283   5.0712  -2.8515  -1.1347

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    1.463  0.020  1.463
 DN2  N1   C24   single    1.389  0.020  1.389
 DN2  N1   H1    single    0.890  0.020  1.040
 DN2  C2   C1    single    1.538  0.020  1.538
 DN2  C2   C22   single    1.539  0.020  1.539
 DN2  C2   C23   single    1.556  0.020  1.556
 DN2  C1   O2    double    1.226  0.020  1.226
 DN2  C1   N3    single    1.333  0.020  1.333
 DN2  N3   C4    single    1.436  0.020  1.436
 DN2  N3   H3    single    0.860  0.020  1.020
 DN2  C4   C5    single    1.534  0.020  1.534
 DN2  C4   C9    single    1.527  0.020  1.527
 DN2  C4   H4    single    0.970  0.020  1.090
 DN2  C5   C8    single    1.527  0.020  1.527
 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    1.525  0.020  1.525
 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    1.344  0.020  1.344
 DN2  N11  C12   single    1.448  0.020  1.448
 DN2  N11  H11   single    0.860  0.020  1.020
 DN2  C12  C13   single    1.528  0.020  1.528
 DN2  C12  C17   single    1.531  0.020  1.531
 DN2  C12  H12   single    0.970  0.020  1.090
 DN2  C13  C14   single    1.503  0.020  1.503
 DN2  C13  H131  single    0.970  0.020  1.090
 DN2  C13  H132  single    0.970  0.020  1.090
 DN2  C14  F15   single    1.368  0.020  1.368
 DN2  C14  F16   single    1.367  0.020  1.367
 DN2  C14  H14   single    0.970  0.020  1.090
 DN2  C17  C18   single    1.547  0.020  1.547
 DN2  C17  O21   single    1.403  0.020  1.403
 DN2  C17  H17   single    0.970  0.020  1.090
 DN2  C18  O19   deloc     1.238  0.020  1.238
 DN2  C18  O20   deloc     1.252  0.020  1.252
 DN2  O21  H21   single    0.850  0.020  0.980
 DN2  C22  C30   single    1.504  0.020  1.504
 DN2  C22  H221  single    0.970  0.020  1.090
 DN2  C22  H222  single    0.970  0.020  1.090
 DN2  C23  C25   single    1.499  0.020  1.499
 DN2  C23  H231  single    0.970  0.020  1.090
 DN2  C23  H232  single    0.970  0.020  1.090
 DN2  C24  C25   aromatic  1.394  0.020  1.394
 DN2  C24  C26   aromatic  1.389  0.020  1.389
 DN2  C25  C27   aromatic  1.381  0.020  1.381
 DN2  C26  C29   aromatic  1.392  0.020  1.392
 DN2  C26  H26   single    0.930  0.020  1.080
 DN2  C27  C28   aromatic  1.395  0.020  1.395
 DN2  C27  H27   single    0.930  0.020  1.080
 DN2  C28  C29   aromatic  1.390  0.020  1.390
 DN2  C28  H28   single    0.930  0.020  1.080
 DN2  C29  H29   single    0.930  0.020  1.080
 DN2  C30  C31   aromatic  1.427  0.020  1.427
 DN2  C30  C34   aromatic  1.374  0.020  1.374
 DN2  C31  C32   aromatic  1.360  0.020  1.360
 DN2  C31  H31   single    0.930  0.020  1.080
 DN2  C32  S33   aromatic  1.706  0.020  1.706
 DN2  C32  H32   single    0.930  0.020  1.080
 DN2  S33  C34   aromatic  1.725  0.020  1.725
 DN2  C34  C35   single    1.502  0.020  1.502
 DN2  C35  O36   deloc     1.242  0.020  1.242
 DN2  C35  O37   deloc     1.253  0.020  1.253

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   115.76  3.000
 DN2  H1    N1   C2    113.73  3.000
 DN2  C24   N1   C2    109.10  3.000
 DN2  C23   C2   C22   110.95  3.000
 DN2  C23   C2   C1    108.66  3.000
 DN2  C22   C2   C1    108.88  3.000
 DN2  C23   C2   N1    105.74  3.000
 DN2  C22   C2   N1    111.58  3.000
 DN2  C1    C2   N1    110.98  3.000
 DN2  N3    C1   O2    124.86  3.000
 DN2  N3    C1   C2    114.71  3.000
 DN2  O2    C1   C2    120.42  3.000
 DN2  H3    N3   C4    119.37  3.000
 DN2  H3    N3   C1    115.17  3.000
 DN2  C4    N3   C1    124.97  3.000
 DN2  H4    C4   C9    109.68  3.000
 DN2  H4    C4   C5    109.48  3.000
 DN2  C9    C4   C5    108.19  3.000
 DN2  H4    C4   N3    107.85  3.000
 DN2  C9    C4   N3    109.98  3.000
 DN2  C5    C4   N3    111.65  3.000
 DN2  H5C2  C5   H5C1  106.15  3.000
 DN2  H5C2  C5   C8    109.44  3.000
 DN2  H5C1  C5   C8    109.56  3.000
 DN2  H5C2  C5   C4    108.46  3.000
 DN2  H5C1  C5   C4    108.50  3.000
 DN2  C8    C5   C4    114.40  3.000
 DN2  H6C3  C6   H6C2  107.64  3.000
 DN2  H6C3  C6   H6C1  107.68  3.000
 DN2  H6C2  C6   H6C1  107.67  3.000
 DN2  H6C3  C6   C8    111.23  3.000
 DN2  H6C2  C6   C8    111.47  3.000
 DN2  H6C1  C6   C8    110.98  3.000
 DN2  H7C3  C7   H7C2  106.85  3.000
 DN2  H7C3  C7   H7C1  107.61  3.000
 DN2  H7C2  C7   H7C1  108.14  3.000
 DN2  H7C3  C7   C8    110.95  3.000
 DN2  H7C2  C7   C8    112.16  3.000
 DN2  H7C1  C7   C8    110.93  3.000
 DN2  H8    C8   C7    108.17  3.000
 DN2  H8    C8   C6    107.89  3.000
 DN2  C7    C8   C6    110.69  3.000
 DN2  H8    C8   C5    108.43  3.000
 DN2  C7    C8   C5    111.88  3.000
 DN2  C6    C8   C5    109.66  3.000
 DN2  N11   C9   O10   124.52  3.000
 DN2  N11   C9   C4    113.98  3.000
 DN2  O10   C9   C4    121.46  3.000
 DN2  H11   N11  C12   116.06  3.000
 DN2  H11   N11  C9    118.03  3.000
 DN2  C12   N11  C9    125.12  3.000
 DN2  H12   C12  C17   107.55  3.000
 DN2  H12   C12  C13   109.66  3.000
 DN2  C17   C12  C13   111.34  3.000
 DN2  H12   C12  N11   107.82  3.000
 DN2  C17   C12  N11   109.18  3.000
 DN2  C13   C12  N11   111.17  3.000
 DN2  H132  C13  H131  107.43  3.000
 DN2  H132  C13  C14   109.04  3.000
 DN2  H131  C13  C14   108.05  3.000
 DN2  H132  C13  C12   109.34  3.000
 DN2  H131  C13  C12   109.93  3.000
 DN2  C14   C13  C12   112.89  3.000
 DN2  H14   C14  F16   107.93  3.000
 DN2  H14   C14  F15   107.84  3.000
 DN2  F16   C14  F15   106.02  3.000
 DN2  H14   C14  C13   113.77  3.000
 DN2  F16   C14  C13   110.75  3.000
 DN2  F15   C14  C13   110.19  3.000
 DN2  H17   C17  O21   110.47  3.000
 DN2  H17   C17  C18   108.36  3.000
 DN2  O21   C17  C18   109.30  3.000
 DN2  H17   C17  C12   107.67  3.000
 DN2  O21   C17  C12   110.87  3.000
 DN2  C18   C17  C12   110.13  3.000
 DN2  O20   C18  O19   128.04  3.000
 DN2  O20   C18  C17   114.32  3.000
 DN2  O19   C18  C17   117.63  3.000
 DN2  H21   O21  C17   101.71  3.000
 DN2  H222  C22  H221  106.55  3.000
 DN2  H222  C22  C30   110.82  3.000
 DN2  H221  C22  C30   108.04  3.000
 DN2  H222  C22  C2    107.41  3.000
 DN2  H221  C22  C2    107.60  3.000
 DN2  C30   C22  C2    115.98  3.000
 DN2  H232  C23  H231  106.36  3.000
 DN2  H232  C23  C25   113.67  3.000
 DN2  H231  C23  C25   110.59  3.000
 DN2  H232  C23  C2    112.34  3.000
 DN2  H231  C23  C2    110.81  3.000
 DN2  C25   C23  C2    103.17  3.000
 DN2  C26   C24  C25   120.79  3.000
 DN2  C26   C24  N1    127.12  3.000
 DN2  C25   C24  N1    112.09  3.000
 DN2  C27   C25  C24   120.50  3.000
 DN2  C27   C25  C23   130.58  3.000
 DN2  C24   C25  C23   108.84  3.000
 DN2  H26   C26  C29   120.69  3.000
 DN2  H26   C26  C24   120.95  3.000
 DN2  C29   C26  C24   118.36  3.000
 DN2  H27   C27  C28   120.21  3.000
 DN2  H27   C27  C25   120.53  3.000
 DN2  C28   C27  C25   119.25  3.000
 DN2  H28   C28  C29   120.00  3.000
 DN2  H28   C28  C27   120.05  3.000
 DN2  C29   C28  C27   119.94  3.000
 DN2  H29   C29  C28   119.62  3.000
 DN2  H29   C29  C26   119.23  3.000
 DN2  C28   C29  C26   121.14  3.000
 DN2  C34   C30  C31   111.52  3.000
 DN2  C34   C30  C22   127.67  3.000
 DN2  C31   C30  C22   120.76  3.000
 DN2  H31   C31  C32   123.44  3.000
 DN2  H31   C31  C30   123.09  3.000
 DN2  C32   C31  C30   113.47  3.000
 DN2  H32   C32  S33   121.05  3.000
 DN2  H32   C32  C31   127.51  3.000
 DN2  S33   C32  C31   111.44  3.000
 DN2  C34   S33  C32    92.22  3.000
 DN2  C35   C34  S33   115.40  3.000
 DN2  C35   C34  C30   133.17  3.000
 DN2  S33   C34  C30   111.36  3.000
 DN2  O37   C35  O36   126.60  3.000
 DN2  O37   C35  C34   117.96  3.000
 DN2  O36   C35  C34   115.45  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  C4    N3   C1   O2      0.00   0.0  0
 DN2  CONST_25  C12   N11  C9   C4    180.00   0.0  0
 DN2  CONST_26  C12   N11  C9   O10     0.00   0.0  0
 DN2  CONST_27  H11   N11  C9   C4      0.00   0.0  0
 DN2  Var_01    C25   C24  N1   C2     -2.05  30.0  1
 DN2  Var_02    C24   C25  C23  C2      9.19  30.0  1
 DN2  Var_03    C31   C30  C22  C2     96.02  30.0  2
 DN2  Var_04    O36   C35  C34  C30  -169.77  30.0  2
 DN2  Var_05    C6    C8   C5   C4    175.14  30.0  3
 DN2  Var_06    F15   C14  C13  C12  -179.40  30.0  3
 DN2  Var_07    H6C1  C6   C8   C5   -176.01  30.0  3
 DN2  Var_08    H7C1  C7   C8   C5    -54.73  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-6  C34  0.020
 DN2  plan-6  C35  0.020
 DN2  plan-6  O36  0.020
 DN2  plan-6  O37  0.020

