# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 04:12:29 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P@@](S)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(S)=O)N5C=CC(=O)NC5=O)[C@@H](O[P](O)(S)=O)[C@H]3O)c2N1
#
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
 06S  06S  'O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate (non-preferred name)'  ligand  72  48  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_06S
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
 06S  O13  O  O      0  -0.497  -7.7625  -5.0607  -0.3488
 06S  C12  C  CR6    0   0.414  -7.4870  -3.9013  -0.6382
 06S  C10  C  CR56   0  -0.105  -6.2044  -3.2880  -0.3715
 06S  N4   N  N      0  -0.442  -5.0638  -3.7806   0.2080
 06S  C14  C  CR15   0   0.091  -4.2153  -2.7996   0.1889
 06S  N3   N  N      0  -0.541  -8.4039  -3.0857  -1.2577
 06S  C13  C  CR6    0   0.661  -8.1483  -1.8425  -1.5704
 06S  N5   N  NH2    0  -0.826  -9.1046  -1.0867  -2.1316
 06S  N2   N  NR16   0  -0.751  -6.9545  -1.2253  -1.3366
 06S  C11  C  CR56   0   0.622  -6.0061  -1.9833  -0.7316
 06S  N1   N  NR5    0  -0.564  -4.7425  -1.6573  -0.3735
 06S  C5   C  CH1    0   0.247  -4.0687  -0.4035  -0.6405
 06S  C6   C  CH1    0  -0.018  -4.8664   0.8341  -0.2108
 06S  O8   O  OH1    0  -0.700  -5.6634   1.2701  -1.2683
 06S  C7   C  CH1    0  -0.042  -3.7411   1.8133   0.2341
 06S  O9   O  O2     0  -0.596  -3.5965   2.9537  -0.5677
 06S  P2   P  P      0   1.192  -4.6242   4.2260  -0.3883
 06S  S2   S  S2     0  -0.464  -4.1592   4.9496   1.5582
 06S  O11  O  O      0  -0.765  -6.0342   3.6878  -0.3588
 06S  O12  O  OP    -1  -0.735  -4.1619   5.2621  -1.3481
 06S  O6   O  O2     0  -0.499  -2.8999  -0.3781   0.1133
 06S  C8   C  CH1    0   0.012  -2.4634   0.9688   0.1227
 06S  C9   C  CH2    0  -0.196  -1.5213   1.1975   1.2722
 06S  O7   O  O2     0  -0.559  -0.3181   0.4647   1.0238
 06S  P1   P  P      0   1.227   1.0107   0.8393   1.8179
 06S  O10  O  O      0  -0.666   0.9287   0.9104   3.2883
 06S  S1   S  S2     0  -0.357   1.6803   2.6851   1.1277
 06S  O3   O  O2     0  -0.565   1.9351  -0.2833   1.1649
 06S  C2   C  CH1    0  -0.091   3.3541  -0.2384   1.3280
 06S  C3   C  CH1    0   0.009   4.0140  -0.0206  -0.0352
 06S  C4   C  CH2    0  -0.176   5.2309   0.8768   0.0457
 06S  O1   O  O2     0  -0.598   5.8114   1.0100  -1.2334
 06S  P    P  P      0   1.178   5.8449   2.4741  -1.9738
 06S  S    S  S2     0  -0.497   3.7588   2.9031  -2.2708
 06S  O4   O  OP    -1  -0.753   6.4977   2.2308  -3.2912
 06S  O5   O  O      0  -0.770   6.2727   3.5332  -1.0126
 06S  O    O  O2     0  -0.487   4.3739  -1.3139  -0.5233
 06S  C1   C  CH1    0   0.009   3.8484  -1.6193   1.7280
 06S  O2   O  OH1    0  -0.641   3.0066  -2.2452   2.6358
 06S  C    C  CH1    0   0.165   3.9341  -2.3085   0.3606
 06S  N    N  NR6    0  -0.569   4.8696  -3.4155   0.3119
 06S  C18  C  CR6    0   0.741   4.4082  -4.6846   0.0084
 06S  O15  O  O      0  -0.472   3.2400  -4.9393  -0.1896
 06S  C16  C  CR16   0   0.108   6.2034  -3.1779   0.5059
 06S  C15  C  CR16   0  -0.511   7.1390  -4.1355   0.4432
 06S  C17  C  CR6    0   0.572   6.7479  -5.4934   0.1483
 06S  N6   N  NR16   0  -0.735   5.3831  -5.6445  -0.0451
 06S  O14  O  O      0  -0.458   7.4950  -6.4487   0.0635
 06S  H1   H  HCR5   0   0.296  -3.2060  -2.8312   0.5654
 06S  H2   H  HNH2   0   0.409  -9.9378  -1.5524  -2.4471
 06S  H3   H  HNH2   0   0.410  -8.8845  -0.2108  -2.5746
 06S  H4   H  HNR6   0   0.441  -6.7861  -0.2353  -1.5321
 06S  H5   H  HCH1   0   0.267  -3.8534  -0.3389  -1.7170
 06S  H6   H  HCH1   0   0.254  -5.4624   0.5808   0.6758
 06S  H7   H  HOH1   0   0.472  -6.0238   2.1584  -1.0148
 06S  H8   H  HCH1   0   0.253  -3.9126   2.0959   1.2805
 06S  H9   H  HSH1   0   0.236  -5.0583   4.2302   2.2397
 06S  H11  H  HCH1   0   0.265  -1.9645   1.2127  -0.8246
 06S  H12  H  HCH2   0   0.252  -1.3173   2.2712   1.3401
 06S  H13  H  HCH2   0   0.267  -1.9718   0.8718   2.2122
 06S  H14  H  HSH1   0   0.259   1.7628   2.3888  -0.1796
 06S  H15  H  HCH1   0   0.305   3.6418   0.5209   2.0600
 06S  H16  H  HCH1   0   0.256   3.2990   0.4327  -0.7281
 06S  H17  H  HCH2   0   0.229   4.9178   1.8396   0.4627
 06S  H18  H  HCH2   0   0.237   5.9775   0.4614   0.7303
 06S  H19  H  HSH1   0   0.226   3.5024   1.9660  -3.1917
 06S  H21  H  HCH1   0   0.264   4.8621  -1.4877   2.1319
 06S  H22  H  HOH1   0   0.469   3.5153  -2.8814   3.1472
 06S  H23  H  HCH1   0   0.284   2.9560  -2.7048   0.0783
 06S  H24  H  HCR6   0   0.321   6.4768  -2.1533   0.7124
 06S  H25  H  HCR6   0   0.297   8.1793  -3.8998   0.6036
 06S  H26  H  HNR6   0   0.429   5.0538  -6.5782  -0.2597

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
 06S  S    P    single    2.150  0.020  2.150
 06S  O5   P    deloc     1.493  0.020  1.493
 06S  P    O4   deloc     1.490  0.020  1.490
 06S  P    O1   single    1.641  0.020  1.641
 06S  N5   C13  single    1.342  0.020  1.342
 06S  S1   P1   single    2.081  0.020  2.081
 06S  C4   O1   single    1.411  0.020  1.411
 06S  C4   C3   single    1.514  0.020  1.514
 06S  N3   C13  double    1.307  0.020  1.307
 06S  N3   C12  single    1.375  0.020  1.375
 06S  C13  N2   single    1.364  0.020  1.364
 06S  C2   C3   single    1.530  0.020  1.530
 06S  C2   C1   single    1.520  0.020  1.520
 06S  C2   O3   single    1.429  0.020  1.429
 06S  C3   O    single    1.428  0.020  1.428
 06S  O13  C12  double    1.226  0.020  1.226
 06S  C1   O2   single    1.387  0.020  1.387
 06S  C1   C    single    1.534  0.020  1.534
 06S  C12  C10  single    1.446  0.020  1.446
 06S  P1   O3   single    1.594  0.020  1.594
 06S  P1   O10  double    1.474  0.020  1.474
 06S  P1   O7   single    1.593  0.020  1.593
 06S  N2   C11  single    1.356  0.020  1.356
 06S  C16  C15  double    1.340  0.020  1.340
 06S  C16  N    single    1.369  0.020  1.369
 06S  O    C    single    1.401  0.020  1.401
 06S  C10  C11  aromatic  1.368  0.020  1.368
 06S  C10  N4   aromatic  1.371  0.020  1.371
 06S  O7   C9   single    1.431  0.020  1.431
 06S  C11  N1   aromatic  1.353  0.020  1.353
 06S  C    N    single    1.450  0.020  1.450
 06S  C15  C17  single    1.444  0.020  1.444
 06S  N    C18  single    1.384  0.020  1.384
 06S  C6   O8   single    1.394  0.020  1.394
 06S  C6   C7   single    1.557  0.020  1.557
 06S  C6   C5   single    1.534  0.020  1.534
 06S  N4   C14  aromatic  1.297  0.020  1.297
 06S  O11  P2   deloc     1.509  0.020  1.509
 06S  C7   O9   single    1.401  0.020  1.401
 06S  C7   C8   single    1.536  0.020  1.536
 06S  N1   C5   single    1.448  0.020  1.448
 06S  N1   C14  aromatic  1.378  0.020  1.378
 06S  C17  O14  double    1.216  0.020  1.216
 06S  C17  N6   single    1.387  0.020  1.387
 06S  C9   C8   single    1.504  0.020  1.504
 06S  C18  N6   single    1.369  0.020  1.369
 06S  C18  O15  double    1.212  0.020  1.212
 06S  C5   O6   single    1.391  0.020  1.391
 06S  O9   P2   single    1.645  0.020  1.645
 06S  C8   O6   single    1.416  0.020  1.416
 06S  P2   O12  deloc     1.486  0.020  1.486
 06S  P2   S2   single    2.128  0.020  2.128
 06S  C14  H1   single    0.930  0.020  1.080
 06S  N5   H2   single    0.890  0.020  1.040
 06S  N5   H3   single    0.890  0.020  1.040
 06S  N2   H4   single    0.860  0.020  1.020
 06S  C5   H5   single    0.970  0.020  1.090
 06S  C6   H6   single    0.970  0.020  1.090
 06S  O8   H7   single    0.850  0.020  0.980
 06S  C7   H8   single    0.970  0.020  1.090
 06S  S2   H9   single    1.200  0.020  1.300
 06S  C8   H11  single    0.970  0.020  1.090
 06S  C9   H12  single    0.970  0.020  1.090
 06S  C9   H13  single    0.970  0.020  1.090
 06S  S1   H14  single    1.200  0.020  1.300
 06S  C2   H15  single    0.970  0.020  1.090
 06S  C3   H16  single    0.970  0.020  1.090
 06S  C4   H17  single    0.970  0.020  1.090
 06S  C4   H18  single    0.970  0.020  1.090
 06S  S    H19  single    1.200  0.020  1.300
 06S  C1   H21  single    0.970  0.020  1.090
 06S  O2   H22  single    0.850  0.020  0.980
 06S  C    H23  single    0.970  0.020  1.090
 06S  C16  H24  single    0.930  0.020  1.080
 06S  C15  H25  single    0.930  0.020  1.080
 06S  N6   H26  single    0.860  0.020  1.020

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
 06S  N3   C12  C10  115.02  3.000
 06S  C10  C12  O13  123.82  3.000
 06S  N3   C12  O13  121.16  3.000
 06S  C11  C10  N4   109.48  3.000
 06S  N4   C10  C12  131.55  3.000
 06S  C11  C10  C12  118.98  3.000
 06S  C14  N4   C10  105.44  3.000
 06S  H1   C14  N1   121.68  3.000
 06S  H1   C14  N4   125.82  3.000
 06S  N1   C14  N4   112.50  3.000
 06S  C13  N3   C12  122.80  3.000
 06S  N2   C13  N5   116.13  3.000
 06S  N2   C13  N3   124.09  3.000
 06S  N5   C13  N3   119.76  3.000
 06S  H3   N5   H2   116.52  3.000
 06S  H3   N5   C13  121.24  3.000
 06S  H2   N5   C13  117.45  3.000
 06S  H4   N2   C11  120.73  3.000
 06S  H4   N2   C13  123.31  3.000
 06S  C11  N2   C13  115.81  3.000
 06S  N1   C11  N2   129.51  3.000
 06S  N1   C11  C10  107.19  3.000
 06S  N2   C11  C10  123.30  3.000
 06S  C5   N1   C11  126.45  3.000
 06S  C5   N1   C14  127.95  3.000
 06S  C11  N1   C14  105.40  3.000
 06S  H5   C5   O6   111.40  3.000
 06S  H5   C5   C6   109.19  3.000
 06S  O6   C5   C6   105.69  3.000
 06S  H5   C5   N1   108.81  3.000
 06S  O6   C5   N1   107.87  3.000
 06S  C6   C5   N1   113.89  3.000
 06S  H6   C6   C7   107.87  3.000
 06S  H6   C6   O8   111.99  3.000
 06S  C7   C6   O8   115.68  3.000
 06S  H6   C6   C5   108.80  3.000
 06S  C7   C6   C5   102.22  3.000
 06S  O8   C6   C5   109.70  3.000
 06S  H7   O8   C6   107.10  3.000
 06S  H8   C7   C8   109.92  3.000
 06S  H8   C7   O9   110.62  3.000
 06S  C8   C7   O9   108.67  3.000
 06S  H8   C7   C6   108.76  3.000
 06S  C8   C7   C6   103.58  3.000
 06S  O9   C7   C6   115.02  3.000
 06S  P2   O9   C7   120.16  3.000
 06S  O12  P2   O11  123.49  3.000
 06S  O12  P2   S2   106.60  3.000
 06S  O11  P2   S2   107.91  3.000
 06S  S2   P2   O9   103.07  3.000
 06S  O12  P2   O9   105.93  3.000
 06S  O11  P2   O9   108.05  3.000
 06S  H9   S2   P2    97.83  3.000
 06S  C8   O6   C5   106.26  3.000
 06S  H11  C8   C9   109.94  3.000
 06S  H11  C8   O6   110.21  3.000
 06S  C9   C8   O6   110.05  3.000
 06S  H11  C8   C7   108.57  3.000
 06S  O6   C8   C7   105.49  3.000
 06S  C9   C8   C7   112.47  3.000
 06S  H13  C9   H12  108.41  3.000
 06S  H13  C9   O7   110.10  3.000
 06S  H12  C9   O7   110.87  3.000
 06S  H13  C9   C8   110.75  3.000
 06S  H12  C9   C8   108.26  3.000
 06S  O7   C9   C8   108.44  3.000
 06S  P1   O7   C9   119.65  3.000
 06S  O3   P1   S1   107.58  3.000
 06S  O3   P1   O10  118.34  3.000
 06S  S1   P1   O10  107.81  3.000
 06S  O10  P1   O7   117.53  3.000
 06S  O3   P1   O7    96.54  3.000
 06S  S1   P1   O7   108.16  3.000
 06S  H14  S1   P1    98.45  3.000
 06S  C2   O3   P1   120.46  3.000
 06S  H15  C2   C1   111.66  3.000
 06S  H15  C2   C3   112.59  3.000
 06S  C1   C2   C3   102.91  3.000
 06S  H15  C2   O3   111.08  3.000
 06S  C1   C2   O3   108.93  3.000
 06S  C3   C2   O3   109.33  3.000
 06S  H16  C3   O    108.87  3.000
 06S  H16  C3   C4   108.27  3.000
 06S  O    C3   C4   110.63  3.000
 06S  H16  C3   C2   109.96  3.000
 06S  O    C3   C2   106.52  3.000
 06S  C4   C3   C2   112.54  3.000
 06S  H18  C4   H17  106.88  3.000
 06S  H18  C4   O1   108.79  3.000
 06S  H17  C4   O1   112.33  3.000
 06S  H18  C4   C3   110.89  3.000
 06S  H17  C4   C3   108.16  3.000
 06S  O1   C4   C3   109.77  3.000
 06S  P    O1   C4   120.11  3.000
 06S  O5   P    O4   124.02  3.000
 06S  O4   P    S    109.60  3.000
 06S  O5   P    S    103.03  3.000
 06S  O4   P    O1   105.20  3.000
 06S  O5   P    O1   110.39  3.000
 06S  S    P    O1   102.74  3.000
 06S  H19  S    P     98.12  3.000
 06S  C    O    C3   110.36  3.000
 06S  H21  C1   C    109.26  3.000
 06S  H21  C1   O2   111.91  3.000
 06S  C    C1   O2   114.49  3.000
 06S  H21  C1   C2   106.73  3.000
 06S  C    C1   C2   101.05  3.000
 06S  O2   C1   C2   112.63  3.000
 06S  H22  O2   C1   108.99  3.000
 06S  H23  C    N    106.98  3.000
 06S  H23  C    C1   110.08  3.000
 06S  N    C    C1   114.14  3.000
 06S  H23  C    O    112.05  3.000
 06S  N    C    O    108.55  3.000
 06S  C1   C    O    105.13  3.000
 06S  C16  N    C18  121.01  3.000
 06S  C18  N    C    119.49  3.000
 06S  C16  N    C    119.44  3.000
 06S  N6   C18  O15  122.18  3.000
 06S  O15  C18  N    123.36  3.000
 06S  N6   C18  N    114.46  3.000
 06S  H24  C16  C15  120.66  3.000
 06S  H24  C16  N    116.00  3.000
 06S  C15  C16  N    123.35  3.000
 06S  H25  C15  C17  119.82  3.000
 06S  H25  C15  C16  120.68  3.000
 06S  C17  C15  C16  119.50  3.000
 06S  O14  C17  N6   120.63  3.000
 06S  N6   C17  C15  113.43  3.000
 06S  O14  C17  C15  125.94  3.000
 06S  H26  N6   C17  116.73  3.000
 06S  H26  N6   C18  115.03  3.000
 06S  C17  N6   C18  128.24  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
 06S  CONST_01  C14  N1   C11  C10    0.00   0.0  0
 06S  CONST_02  N1   C14  N4   C10    0.00   0.0  0
 06S  CONST_03  N1   C11  C10  N4     0.00   0.0  0
 06S  CONST_04  C11  N1   C14  N4     0.00   0.0  0
 06S  CONST_05  C11  C10  N4   C14    0.00   0.0  0
 06S  CONST_06  C5   N1   C11  C10  180.00   0.0  0
 06S  CONST_07  C5   N1   C14  N4   180.00   0.0  0
 06S  CONST_08  C5   N1   C11  N2     0.00   0.0  0
 06S  CONST_09  N2   C13  N3   C12    0.00   0.0  0
 06S  CONST_10  C11  N2   C13  N3     0.00   0.0  0
 06S  CONST_11  N6   C18  N    C    180.00   0.0  0
 06S  CONST_12  C17  N6   C18  N      0.00   0.0  0
 06S  CONST_13  C15  C17  N6   C18    0.00   0.0  0
 06S  CONST_14  N6   C18  N    C16    0.00   0.0  0
 06S  CONST_15  N5   C13  N3   C12  180.00   0.0  0
 06S  CONST_16  C11  N2   C13  N5   180.00   0.0  0
 06S  CONST_17  O15  C18  N    C      0.00   0.0  0
 06S  CONST_18  O14  C17  N6   C18  180.00   0.0  0
 06S  CONST_19  C16  N    C18  O15  180.00   0.0  0
 06S  CONST_20  C17  N6   C18  O15  180.00   0.0  0
 06S  CONST_21  H1   C14  N4   C10  180.00   0.0  0
 06S  CONST_22  H4   N2   C13  N3   180.00   0.0  0
 06S  CONST_23  H26  N6   C18  N    180.00   0.0  0
 06S  CONST_24  H2   N5   C13  N3     0.00   0.0  0
 06S  CONST_25  H3   N5   C13  N3   180.00   0.0  0
 06S  Var_01    O11  P2   O9   C7   -47.69  30.0  3
 06S  Var_02    S1   P1   O7   C9   -70.16  30.0  1
 06S  Var_03    S    P    O1   C4   -64.32  30.0  2
 06S  Var_04    H12  C9   O7   P1    43.06  30.0  3
 06S  Var_05    H17  C4   O1   P     -4.80  30.0  2

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
 06S  chir_01  C5  C6  N1   O6  positiv
 06S  chir_02  C6  O8  C7   C5  positiv
 06S  chir_03  C7  O9  C8   C6  positiv
 06S  chir_05  C8  O6  C7   C9  negativ
 06S  chir_07  C2  C3  C1   O3  positiv
 06S  chir_08  C3  O   C2   C4  negativ
 06S  chir_10  C1  O2  C2   C   positiv
 06S  chir_11  C   O   N    C1  negativ
 06S  chir_12  P1  O3  O10  O7  both

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
 06S  plan-1  C    0.020
 06S  plan-1  N    0.020
 06S  plan-1  C18  0.020
 06S  plan-1  O15  0.020
 06S  plan-1  C16  0.020
 06S  plan-1  C15  0.020
 06S  plan-1  C17  0.020
 06S  plan-1  N6   0.020
 06S  plan-1  O14  0.020
 06S  plan-1  H24  0.020
 06S  plan-1  H25  0.020
 06S  plan-1  H26  0.020
 06S  plan-2  O13  0.020
 06S  plan-2  C12  0.020
 06S  plan-2  C10  0.020
 06S  plan-2  N4   0.020
 06S  plan-2  C14  0.020
 06S  plan-2  N3   0.020
 06S  plan-2  C13  0.020
 06S  plan-2  N5   0.020
 06S  plan-2  N2   0.020
 06S  plan-2  C11  0.020
 06S  plan-2  N1   0.020
 06S  plan-2  C5   0.020
 06S  plan-2  H1   0.020
 06S  plan-2  H2   0.020
 06S  plan-2  H3   0.020
 06S  plan-2  H4   0.020

