# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:20:45 2020
#   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  68  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.750  -0.0829   0.3795   3.1202
 DN1  C2    C  CR5    0   0.009   0.2975  -1.0328   3.0675
 DN1  C1    C  C      0   0.573   0.9573  -1.3722   1.7220
 DN1  O2    O  O      0  -0.511   1.4450  -2.4806   1.5277
 DN1  N3    N  NH1    0  -0.625   0.9414  -0.3942   0.8188
 DN1  C4    C  CH1    0  -0.181   1.5345  -0.5143  -0.4886
 DN1  C5    C  CH2    0  -0.412   3.0426  -0.2195  -0.4346
 DN1  C6    C  CH3    0  -0.649   5.2771  -0.0210  -1.5121
 DN1  C7    C  CH3    0  -0.659   3.7499  -1.8741  -2.2231
 DN1  C8    C  CH1    0  -0.256   3.8241  -0.4310  -1.7321
 DN1  C9    C  C      0   0.561   0.8476   0.4820  -1.4132
 DN1  O10   O  O      0  -0.497   0.5629   1.6060  -1.0215
 DN1  N11   N  NH1    0  -0.629   0.6523   0.0550  -2.6653
 DN1  C12   C  CH1    0  -0.123   0.1491   0.8823  -3.7438
 DN1  C13   C  CH2    0  -0.560  -1.3242   0.6002  -4.0436
 DN1  C14   C  CH1    0   0.549  -2.2429   0.9021  -2.8896
 DN1  F15   F  F      0  -0.354  -3.5454   0.8502  -3.3118
 DN1  F16   F  F      0  -0.333  -2.1349  -0.0305  -1.9026
 DN1  C17   C  CH1    0  -0.092   1.0377   0.6706  -4.9750
 DN1  C18   C  C      0   0.396   0.5955   1.5807  -6.1430
 DN1  O19   O  OC    -1  -0.588   0.5979   2.8045  -5.9453
 DN1  O20   O  O      0  -0.600   0.2702   0.9681  -7.1833
 DN1  O21   O  OH1    0  -0.693   1.0174  -0.6719  -5.3807
 DN1  C22   C  CH2    0  -0.539  -0.9236  -1.9476   3.2573
 DN1  C23   C  CH2    0  -0.497   1.3428  -1.2345   4.1994
 DN1  C24   C  CR56   0   0.318   0.7895   1.0427   3.9778
 DN1  C25   C  CR56   0   0.071   1.6953   0.1716   4.5830
 DN1  C26   C  CR16   0  -0.331   0.8320   2.4059   4.2381
 DN1  C27   C  CR16   0  -0.344   2.6701   0.6545   5.4345
 DN1  C28   C  CR16   0  -0.273   2.7296   2.0236   5.6952
 DN1  C29   C  CR16   0  -0.271   1.8086   2.8833   5.1082
 DN1  C30   C  CR5    0   0.213  -1.9313  -1.8900   2.1431
 DN1  C31   C  CR15   0  -0.206  -1.8550  -2.7750   1.0267
 DN1  C32   C  CR15   0  -0.457  -2.8617  -2.5990   0.1283
 DN1  S33   S  S2     0   0.213  -3.9356  -1.3716   0.6278
 DN1  C34   C  CR5    0  -0.441  -3.0215  -1.0590   2.0538
 DN1  C35   C  C      0   0.420  -3.5559   0.0195   2.9517
 DN1  O36   O  O      0  -0.581  -2.8047   0.4448   3.8607
 DN1  O37   O  OC    -1  -0.578  -4.7077   0.4083   2.6976
 DN1  H1    H  HNR5   0   0.408  -1.0810   0.5238   3.3167
 DN1  H3    H  HNH1   0   0.399   0.5386   0.4867   1.1121
 DN1  H4    H  HCH1   0   0.263   1.3729  -1.5355  -0.8399
 DN1  H5C1  H  HCH2   0   0.239   3.4721  -0.8619   0.3399
 DN1  H5C2  H  HCH2   0   0.233   3.1763   0.8109  -0.0911
 DN1  H6C1  H  HCH3   0   0.228   5.8619  -0.1272  -2.4270
 DN1  H6C2  H  HCH3   0   0.227   5.3533   1.0180  -1.1867
 DN1  H6C3  H  HCH3   0   0.215   5.7449  -0.6436  -0.7456
 DN1  H7C1  H  HCH3   0   0.220   4.1045  -2.5638  -1.4533
 DN1  H7C2  H  HCH3   0   0.219   2.7381  -2.1794  -2.4946
 DN1  H7C3  H  HCH3   0   0.233   4.3741  -2.0149  -3.1067
 DN1  H8    H  HCH1   0   0.228   3.4096   0.2188  -2.5109
 DN1  H11   H  HNH1   0   0.398   0.8488  -0.9094  -2.8857
 DN1  H12   H  HCH1   0   0.261   0.2596   1.9226  -3.4359
 DN1  H13   H  HCH2   0   0.266  -1.6399   1.2425  -4.8686
 DN1  H13D  H  HCH2   0   0.259  -1.4651  -0.4353  -4.3642
 DN1  H14   H  HCH1   0   0.184  -2.0734   1.8861  -2.4488
 DN1  H17   H  HCH1   0   0.233   2.0592   0.9563  -4.6835
 DN1  H21   H  HOH1   0   0.433   0.6453  -0.6116  -6.2811
 DN1  H221  H  HCH2   0   0.259  -0.5604  -2.9729   3.3491
 DN1  H222  H  HCH2   0   0.261  -1.3824  -1.6871   4.2109
 DN1  H231  H  HCH2   0   0.260   0.8972  -1.7639   5.0486
 DN1  H232  H  HCH2   0   0.263   2.1949  -1.8316   3.8751
 DN1  H26   H  HCR6   0   0.252   0.1282   3.0840   3.7717
 DN1  H27   H  HCR6   0   0.244   3.3733  -0.0208   5.9075
 DN1  H28   H  HCR6   0   0.244   3.4889   2.4159   6.3592
 DN1  H29   H  HCR6   0   0.248   1.8554   3.9440   5.3211
 DN1  H31   H  HCR5   0   0.253  -1.0747  -3.5142   0.9097
 DN1  H32   H  HCR5   0   0.280  -3.0200  -3.1362  -0.7943

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    1.464  0.020  1.464
 DN1  N1   C24   single    1.392  0.020  1.392
 DN1  N1   H1    single    0.890  0.020  1.040
 DN1  C2   C1    single    1.537  0.020  1.537
 DN1  C2   C22   single    1.537  0.020  1.537
 DN1  C2   C23   single    1.554  0.020  1.554
 DN1  C1   O2    double    1.227  0.020  1.227
 DN1  C1   N3    single    1.331  0.020  1.331
 DN1  N3   C4    single    1.441  0.020  1.441
 DN1  N3   H3    single    0.860  0.020  1.020
 DN1  C4   C5    single    1.538  0.020  1.538
 DN1  C4   C9    single    1.523  0.020  1.523
 DN1  C4   H4    single    0.970  0.020  1.090
 DN1  C5   C8    single    1.529  0.020  1.529
 DN1  C5   H5C1  single    0.970  0.020  1.090
 DN1  C5   H5C2  single    0.970  0.020  1.090
 DN1  C6   C8    single    1.526  0.020  1.526
 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    1.526  0.020  1.526
 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    1.224  0.020  1.224
 DN1  C9   N11   single    1.337  0.020  1.337
 DN1  N11  C12   single    1.449  0.020  1.449
 DN1  N11  H11   single    0.860  0.020  1.020
 DN1  C12  C13   single    1.530  0.020  1.530
 DN1  C12  C17   single    1.533  0.020  1.533
 DN1  C12  H12   single    0.970  0.020  1.090
 DN1  C13  C14   single    1.506  0.020  1.506
 DN1  C13  H13   single    0.970  0.020  1.090
 DN1  C13  H13D  single    0.970  0.020  1.090
 DN1  C14  F15   single    1.370  0.020  1.370
 DN1  C14  F16   single    1.362  0.020  1.362
 DN1  C14  H14   single    0.970  0.020  1.090
 DN1  C17  C18   single    1.545  0.020  1.545
 DN1  C17  O21   single    1.403  0.020  1.403
 DN1  C17  H17   single    0.970  0.020  1.090
 DN1  C18  O19   deloc     1.240  0.020  1.240
 DN1  C18  O20   deloc     1.250  0.020  1.250
 DN1  O21  H21   single    0.850  0.020  0.980
 DN1  C22  C30   single    1.503  0.020  1.503
 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  1.395  0.020  1.395
 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  1.395  0.020  1.395
 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  1.427  0.020  1.427
 DN1  C30  C34   aromatic  1.374  0.020  1.374
 DN1  C31  C32   aromatic  1.361  0.020  1.361
 DN1  C31  H31   single    0.930  0.020  1.080
 DN1  C32  S33   aromatic  1.706  0.020  1.706
 DN1  C32  H32   single    0.930  0.020  1.080
 DN1  S33  C34   aromatic  1.722  0.020  1.722
 DN1  C34  C35   single    1.502  0.020  1.502
 DN1  C35  O36   deloc     1.254  0.020  1.254
 DN1  C35  O37   deloc     1.242  0.020  1.242

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   115.10  3.000
 DN1  H1    N1   C2    113.25  3.000
 DN1  C24   N1   C2    108.61  3.000
 DN1  C23   C2   C22   111.54  3.000
 DN1  C23   C2   C1    108.68  3.000
 DN1  C22   C2   C1    108.53  3.000
 DN1  C23   C2   N1    105.89  3.000
 DN1  C22   C2   N1    111.30  3.000
 DN1  C1    C2   N1    110.87  3.000
 DN1  N3    C1   O2    124.14  3.000
 DN1  N3    C1   C2    115.26  3.000
 DN1  O2    C1   C2    120.60  3.000
 DN1  H3    N3   C4    119.96  3.000
 DN1  H3    N3   C1    116.59  3.000
 DN1  C4    N3   C1    123.33  3.000
 DN1  H4    C4   C9    110.47  3.000
 DN1  H4    C4   C5    109.62  3.000
 DN1  C9    C4   C5    109.77  3.000
 DN1  H4    C4   N3    108.00  3.000
 DN1  C9    C4   N3    108.10  3.000
 DN1  C5    C4   N3    110.85  3.000
 DN1  H5C2  C5   H5C1  106.42  3.000
 DN1  H5C2  C5   C8    109.52  3.000
 DN1  H5C1  C5   C8    108.59  3.000
 DN1  H5C2  C5   C4    108.14  3.000
 DN1  H5C1  C5   C4    107.30  3.000
 DN1  C8    C5   C4    116.42  3.000
 DN1  H6C3  C6   H6C2  107.66  3.000
 DN1  H6C3  C6   H6C1  107.65  3.000
 DN1  H6C2  C6   H6C1  107.78  3.000
 DN1  H6C3  C6   C8    110.84  3.000
 DN1  H6C2  C6   C8    111.43  3.000
 DN1  H6C1  C6   C8    111.31  3.000
 DN1  H7C3  C7   H7C2  107.03  3.000
 DN1  H7C3  C7   H7C1  107.66  3.000
 DN1  H7C2  C7   H7C1  107.44  3.000
 DN1  H7C3  C7   C8    110.78  3.000
 DN1  H7C2  C7   C8    112.94  3.000
 DN1  H7C1  C7   C8    110.76  3.000
 DN1  H8    C8   C7    108.28  3.000
 DN1  H8    C8   C6    107.66  3.000
 DN1  C7    C8   C6    110.29  3.000
 DN1  H8    C8   C5    109.13  3.000
 DN1  C7    C8   C5    112.26  3.000
 DN1  C6    C8   C5    109.10  3.000
 DN1  N11   C9   O10   123.99  3.000
 DN1  N11   C9   C4    115.18  3.000
 DN1  O10   C9   C4    120.76  3.000
 DN1  H11   N11  C12   116.79  3.000
 DN1  H11   N11  C9    118.79  3.000
 DN1  C12   N11  C9    124.41  3.000
 DN1  H12   C12  C17   107.44  3.000
 DN1  H12   C12  C13   109.20  3.000
 DN1  C17   C12  C13   112.05  3.000
 DN1  H12   C12  N11   107.42  3.000
 DN1  C17   C12  N11   108.51  3.000
 DN1  C13   C12  N11   112.02  3.000
 DN1  H13D  C13  H13   107.35  3.000
 DN1  H13D  C13  C14   109.64  3.000
 DN1  H13   C13  C14   106.54  3.000
 DN1  H13D  C13  C12   110.88  3.000
 DN1  H13   C13  C12   108.54  3.000
 DN1  C14   C13  C12   113.61  3.000
 DN1  H14   C14  F16   108.20  3.000
 DN1  H14   C14  F15   107.83  3.000
 DN1  F16   C14  F15   105.82  3.000
 DN1  H14   C14  C13   113.30  3.000
 DN1  F16   C14  C13   111.70  3.000
 DN1  F15   C14  C13   109.65  3.000
 DN1  H17   C17  O21   109.80  3.000
 DN1  H17   C17  C18   108.25  3.000
 DN1  O21   C17  C18   109.93  3.000
 DN1  H17   C17  C12   106.83  3.000
 DN1  O21   C17  C12   110.86  3.000
 DN1  C18   C17  C12   111.09  3.000
 DN1  O20   C18  O19   128.08  3.000
 DN1  O20   C18  C17   114.51  3.000
 DN1  O19   C18  C17   117.41  3.000
 DN1  H21   O21  C17   102.31  3.000
 DN1  H222  C22  H221  106.92  3.000
 DN1  H222  C22  C30   110.92  3.000
 DN1  H221  C22  C30   108.74  3.000
 DN1  H222  C22  C2    107.47  3.000
 DN1  H221  C22  C2    107.76  3.000
 DN1  C30   C22  C2    114.71  3.000
 DN1  H232  C23  H231  106.49  3.000
 DN1  H232  C23  C25   113.96  3.000
 DN1  H231  C23  C25   110.52  3.000
 DN1  H232  C23  C2    112.35  3.000
 DN1  H231  C23  C2    110.72  3.000
 DN1  C25   C23  C2    102.87  3.000
 DN1  C26   C24  C25   120.80  3.000
 DN1  C26   C24  N1    127.05  3.000
 DN1  C25   C24  N1    112.14  3.000
 DN1  C27   C25  C24   120.48  3.000
 DN1  C27   C25  C23   130.64  3.000
 DN1  C24   C25  C23   108.78  3.000
 DN1  H26   C26  C29   120.69  3.000
 DN1  H26   C26  C24   120.94  3.000
 DN1  C29   C26  C24   118.37  3.000
 DN1  H27   C27  C28   120.16  3.000
 DN1  H27   C27  C25   120.60  3.000
 DN1  C28   C27  C25   119.23  3.000
 DN1  H28   C28  C29   119.99  3.000
 DN1  H28   C28  C27   120.02  3.000
 DN1  C29   C28  C27   119.99  3.000
 DN1  H29   C29  C28   119.62  3.000
 DN1  H29   C29  C26   119.27  3.000
 DN1  C28   C29  C26   121.11  3.000
 DN1  C34   C30  C31   111.52  3.000
 DN1  C34   C30  C22   127.11  3.000
 DN1  C31   C30  C22   121.35  3.000
 DN1  H31   C31  C32   123.43  3.000
 DN1  H31   C31  C30   123.19  3.000
 DN1  C32   C31  C30   113.38  3.000
 DN1  H32   C32  S33   121.07  3.000
 DN1  H32   C32  C31   127.48  3.000
 DN1  S33   C32  C31   111.44  3.000
 DN1  C34   S33  C32    92.23  3.000
 DN1  C35   C34  S33   115.88  3.000
 DN1  C35   C34  C30   132.69  3.000
 DN1  S33   C34  C30   111.42  3.000
 DN1  O37   C35  O36   126.72  3.000
 DN1  O37   C35  C34   115.63  3.000
 DN1  O36   C35  C34   117.64  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_22  C4    N3   C1   C2    180.00   0.0  0
 DN1  CONST_23  H3    N3   C1   C2      0.00   0.0  0
 DN1  CONST_24  C4    N3   C1   O2      0.00   0.0  0
 DN1  CONST_25  C12   N11  C9   C4    180.00   0.0  0
 DN1  CONST_26  C12   N11  C9   O10     0.00   0.0  0
 DN1  CONST_27  H11   N11  C9   C4      0.00   0.0  0
 DN1  Var_01    C25   C24  N1   C2     -3.61  30.0  1
 DN1  Var_02    C24   C25  C23  C2     11.10  30.0  1
 DN1  Var_03    C31   C30  C22  C2     90.93  30.0  2
 DN1  Var_04    O36   C35  C34  C30    13.90  30.0  2
 DN1  Var_05    C6    C8   C5   C4    176.99  30.0  3
 DN1  Var_06    F15   C14  C13  C12   169.40  30.0  3
 DN1  Var_07    H6C1  C6   C8   C5   -178.16  30.0  3
 DN1  Var_08    H7C1  C7   C8   C5    -56.41  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-6  C34  0.020
 DN1  plan-6  C35  0.020
 DN1  plan-6  O36  0.020
 DN1  plan-6  O37  0.020

