# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 04:02:28 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O
#
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
 139  139  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl dihydrogen diphosphate (non-preferred name)'  ligand  65  42  .  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_139
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
 139  PA    P  P      0   1.320   0.5963  -1.1596   1.5827
 139  O1A   O  O      0  -0.820  -0.6855  -1.6569   2.1679
 139  O2A   O  OP    -1  -0.901   1.4951  -0.2398   2.3534
 139  O5D   O  O2     0  -0.611   1.4355  -2.5009   1.1105
 139  PB    P  P      0   1.328  -0.8434   0.5045  -0.3621
 139  O1B   O  O      0  -0.721  -1.1414   1.4983   0.7096
 139  O2B   O  OP    -1  -0.821  -0.4776   0.9653  -1.7396
 139  O3A   O  O2     0  -0.656   0.3229  -0.5587   0.0807
 139  N9A   N  NR5    0  -0.504   4.9787   0.4479  -0.0680
 139  C4A   C  CR56   0   0.447   6.0889   1.2340  -0.1746
 139  N3A   N  N      0  -0.339   7.0381   1.2033  -1.1093
 139  C2A   C  CR16   0   0.041   7.9734   2.1100  -0.8897
 139  N1A   N  N      0  -0.405   8.0550   2.9893   0.1060
 139  C6A   C  CR6    0   0.406   7.0923   3.0102   1.0347
 139  N6A   N  NH2    0  -0.862   7.1783   3.8797   2.0437
 139  C5A   C  CR56   0  -0.043   6.0316   2.0951   0.9103
 139  N7A   N  N      0  -0.391   4.9093   1.8581   1.6587
 139  C8A   C  CR15   0   0.096   4.2996   0.8834   1.0417
 139  C5D   C  CH2    0  -0.146   2.8362  -2.5854   1.2317
 139  C4D   C  CH1    0  -0.006   3.5464  -2.4337  -0.0949
 139  O4D   O  O2     0  -0.559   3.3595  -1.1317  -0.6484
 139  C1D   C  CH1    0   0.177   4.5696  -0.5709  -1.0351
 139  C2D   C  CH1    0  -0.003   5.5834  -1.7133  -1.0886
 139  O2D   O  OH1    0  -0.627   5.4513  -2.3330  -2.3375
 139  C3D   C  CH1    0  -0.072   5.0578  -2.6096   0.0356
 139  O3D   O  OH1    0  -0.694   5.4045  -3.9603  -0.1091
 139  O5B   O  OH1    0  -0.656  -4.9166  -3.2417   1.3537
 139  C5B   C  CH2    0  -0.184  -4.2162  -2.0194   1.2940
 139  C4B   C  CH1    0   0.043  -4.2336  -1.4862  -0.1134
 139  O4B   O  O2     0  -0.486  -5.5452  -1.1140  -0.5047
 139  C1B   C  CH1    0   0.235  -5.4815  -0.1020  -1.4705
 139  C2B   C  CH2    0  -0.496  -4.0652   0.4940  -1.4391
 139  C3B   C  CH1    0  -0.024  -3.3918  -0.2212  -0.2670
 139  O3B   O  O2     0  -0.603  -2.0626  -0.5933  -0.5071
 139  N1U   N  N      0  -0.551  -6.5852   0.8272  -1.2543
 139  C6U   C  C1     0   0.165  -7.6431   0.8062  -2.1179
 139  C2U   C  C      0   0.714  -6.6147   1.6267  -0.1286
 139  O2U   O  OC     0  -0.559  -5.7287   1.6499   0.6967
 139  N3U   N  NC1    0  -0.561  -7.7353   2.4089  -0.0078
 139  C4U   C  C      0   0.504  -8.8415   2.4613  -0.8462
 139  O4U   O  OC     0  -0.633  -9.7798   3.1912  -0.5897
 139  C5U   C  C1     0  -0.478  -8.7367   1.5709  -1.9755
 139  H2A   H  HCR6   0   0.263   8.7809   2.1480  -1.6133
 139  H6A1  H  HNH2   0   0.375   7.9193   4.5592   2.0635
 139  H6A2  H  HNH2   0   0.398   6.4381   3.9644   2.7180
 139  H8A   H  HCR5   0   0.307   3.3572   0.4489   1.3591
 139  HA51  H  HCH2   0   0.256   3.0827  -3.5838   1.6097
 139  HA52  H  HCH2   0   0.204   3.2239  -1.8643   1.9559
 139  H4D   H  HCH1   0   0.278   3.1464  -3.1719  -0.8014
 139  H1D   H  HCH1   0   0.246   4.4700  -0.0847  -2.0098
 139  H2D   H  HCH1   0   0.230   6.6081  -1.3702  -0.9072
 139  HD2   H  HOH1   0   0.456   5.6324  -3.2739  -2.2179
 139  H3D   H  HCH1   0   0.247   5.3994  -2.2082   0.9987
 139  HD3   H  HOH1   0   0.434   6.2774  -4.1005   0.2728
 139  HB5   H  HOH1   0   0.458  -4.8557  -3.5735   2.2548
 139  HU51  H  HCH2   0   0.211  -3.1612  -2.1304   1.5706
 139  HU52  H  HCH2   0   0.227  -4.6477  -1.2668   1.9677
 139  H4B   H  HCH1   0   0.186  -3.8383  -2.2497  -0.8042
 139  H1B   H  HCH1   0   0.238  -5.6739  -0.5120  -2.4651
 139  HU21  H  HCH2   0   0.262  -4.0400   1.5783  -1.3484
 139  HU22  H  HCH2   0   0.282  -3.5558   0.2275  -2.3649
 139  H3B   H  HCH1   0   0.288  -3.4664   0.3914   0.6337
 139  H6U   H  H      0   0.327  -7.5551   0.1057  -2.9371
 139  HN3U  H  HNC1   0   0.457  -7.7565   3.0015   0.8141
 139  H5U   H  H      0   0.309  -9.5512   1.5056  -2.6799

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
 139  PA   O1A   deloc     1.494  0.020  1.494
 139  PA   O2A   deloc     1.499  0.020  1.499
 139  PA   O5D   single    1.651  0.020  1.651
 139  PA   O3A   single    1.641  0.020  1.641
 139  O5D  C5D   single    1.408  0.020  1.408
 139  PB   O1B   deloc     1.492  0.020  1.492
 139  PB   O2B   deloc     1.498  0.020  1.498
 139  PB   O3A   single    1.639  0.020  1.639
 139  PB   O3B   single    1.647  0.020  1.647
 139  N9A  C4A   aromatic  1.364  0.020  1.364
 139  N9A  C8A   aromatic  1.372  0.020  1.372
 139  N9A  C1D   single    1.463  0.020  1.463
 139  C4A  N3A   aromatic  1.333  0.020  1.333
 139  C4A  C5A   aromatic  1.386  0.020  1.386
 139  N3A  C2A   aromatic  1.321  0.020  1.321
 139  C2A  N1A   aromatic  1.331  0.020  1.331
 139  C2A  H2A   single    0.930  0.020  1.080
 139  N1A  C6A   aromatic  1.338  0.020  1.338
 139  C6A  N6A   single    1.335  0.020  1.335
 139  C6A  C5A   aromatic  1.406  0.020  1.406
 139  N6A  H6A1  single    0.860  0.020  1.020
 139  N6A  H6A2  single    0.860  0.020  1.020
 139  C5A  N7A   aromatic  1.370  0.020  1.370
 139  N7A  C8A   aromatic  1.305  0.020  1.305
 139  C8A  H8A   single    0.930  0.020  1.080
 139  C5D  C4D   single    1.512  0.020  1.512
 139  C5D  HA51  single    0.970  0.020  1.090
 139  C5D  HA52  single    0.970  0.020  1.090
 139  C4D  O4D   single    1.427  0.020  1.427
 139  C4D  C3D   single    1.527  0.020  1.527
 139  C4D  H4D   single    0.970  0.020  1.090
 139  O4D  C1D   single    1.389  0.020  1.389
 139  C1D  C2D   single    1.528  0.020  1.528
 139  C1D  H1D   single    0.970  0.020  1.090
 139  C2D  O2D   single    1.400  0.020  1.400
 139  C2D  C3D   single    1.531  0.020  1.531
 139  C2D  H2D   single    0.970  0.020  1.090
 139  O2D  HD2   single    0.850  0.020  0.980
 139  C3D  O3D   single    1.402  0.020  1.402
 139  C3D  H3D   single    0.970  0.020  1.090
 139  O3D  HD3   single    0.850  0.020  0.980
 139  O5B  C5B   single    1.410  0.020  1.410
 139  O5B  HB5   single    0.850  0.020  0.980
 139  C5B  C4B   single    1.505  0.020  1.505
 139  C5B  HU51  single    0.970  0.020  1.090
 139  C5B  HU52  single    0.970  0.020  1.090
 139  C4B  O4B   single    1.418  0.020  1.418
 139  C4B  C3B   single    1.527  0.020  1.527
 139  C4B  H4B   single    0.970  0.020  1.090
 139  O4B  C1B   single    1.400  0.020  1.400
 139  C1B  C2B   single    1.537  0.020  1.537
 139  C1B  N1U   single    1.459  0.020  1.459
 139  C1B  H1B   single    0.970  0.020  1.090
 139  C2B  C3B   single    1.529  0.020  1.529
 139  C2B  HU21  single    0.970  0.020  1.090
 139  C2B  HU22  single    0.970  0.020  1.090
 139  C3B  O3B   single    1.401  0.020  1.401
 139  C3B  H3B   single    0.970  0.020  1.090
 139  N1U  C6U   aromatic  1.366  0.020  1.366
 139  N1U  C2U   aromatic  1.381  0.020  1.381
 139  C6U  C5U   aromatic  1.342  0.020  1.342
 139  C6U  H6U   single    0.930  0.020  1.080
 139  C2U  O2U   double    1.211  0.020  1.211
 139  C2U  N3U   aromatic  1.372  0.020  1.372
 139  N3U  C4U   aromatic  1.389  0.020  1.389
 139  N3U  HN3U  single    0.860  0.020  1.020
 139  C4U  O4U   double    1.216  0.020  1.216
 139  C4U  C5U   aromatic  1.442  0.020  1.442
 139  C5U  H5U   single    0.930  0.020  1.080

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
 139  O3A   PA   O5D    96.92  3.000
 139  O3A   PA   O2A   110.23  3.000
 139  O5D   PA   O2A   109.92  3.000
 139  O3A   PA   O1A   109.73  3.000
 139  O5D   PA   O1A   106.12  3.000
 139  O2A   PA   O1A   121.14  3.000
 139  C5D   O5D  PA    121.97  3.000
 139  O3B   PB   O3A    96.79  3.000
 139  O3B   PB   O2B   107.75  3.000
 139  O3A   PB   O2B   105.92  3.000
 139  O3B   PB   O1B   111.06  3.000
 139  O3A   PB   O1B   112.35  3.000
 139  O2B   PB   O1B   120.31  3.000
 139  PB    O3A  PA    127.12  3.000
 139  C1D   N9A  C8A   128.12  3.000
 139  C1D   N9A  C4A   125.24  3.000
 139  C8A   N9A  C4A   106.45  3.000
 139  C5A   C4A  N3A   126.35  3.000
 139  C5A   C4A  N9A   105.25  3.000
 139  N3A   C4A  N9A   128.40  3.000
 139  C2A   N3A  C4A   111.84  3.000
 139  H2A   C2A  N1A   115.48  3.000
 139  H2A   C2A  N3A   116.11  3.000
 139  N1A   C2A  N3A   128.41  3.000
 139  C6A   N1A  C2A   119.05  3.000
 139  C5A   C6A  N6A   122.64  3.000
 139  C5A   C6A  N1A   118.11  3.000
 139  N6A   C6A  N1A   119.25  3.000
 139  H6A2  N6A  H6A1  118.20  3.000
 139  H6A2  N6A  C6A   120.98  3.000
 139  H6A1  N6A  C6A   120.17  3.000
 139  N7A   C5A  C6A   133.02  3.000
 139  N7A   C5A  C4A   110.73  3.000
 139  C6A   C5A  C4A   116.25  3.000
 139  C8A   N7A  C5A   104.71  3.000
 139  H8A   C8A  N7A   124.52  3.000
 139  H8A   C8A  N9A   122.64  3.000
 139  N7A   C8A  N9A   112.84  3.000
 139  HA52  C5D  HA51  107.03  3.000
 139  HA52  C5D  C4D   110.39  3.000
 139  HA51  C5D  C4D   106.76  3.000
 139  HA52  C5D  O5D   111.73  3.000
 139  HA51  C5D  O5D   107.94  3.000
 139  C4D   C5D  O5D   112.67  3.000
 139  H4D   C4D  C3D   109.78  3.000
 139  H4D   C4D  O4D   108.44  3.000
 139  C3D   C4D  O4D   105.54  3.000
 139  H4D   C4D  C5D   109.03  3.000
 139  C3D   C4D  C5D   112.22  3.000
 139  O4D   C4D  C5D   111.73  3.000
 139  C1D   O4D  C4D   111.24  3.000
 139  H1D   C1D  C2D   111.19  3.000
 139  H1D   C1D  O4D   110.38  3.000
 139  C2D   C1D  O4D   106.61  3.000
 139  H1D   C1D  N9A   107.76  3.000
 139  C2D   C1D  N9A   110.99  3.000
 139  O4D   C1D  N9A   109.93  3.000
 139  H2D   C2D  C3D   112.51  3.000
 139  H2D   C2D  O2D   111.99  3.000
 139  C3D   C2D  O2D   111.32  3.000
 139  H2D   C2D  C1D   112.36  3.000
 139  C3D   C2D  C1D   100.61  3.000
 139  O2D   C2D  C1D   107.42  3.000
 139  HD2   O2D  C2D   107.63  3.000
 139  H3D   C3D  O3D   111.47  3.000
 139  H3D   C3D  C2D   108.87  3.000
 139  O3D   C3D  C2D   113.79  3.000
 139  H3D   C3D  C4D   109.92  3.000
 139  O3D   C3D  C4D   110.29  3.000
 139  C2D   C3D  C4D   102.10  3.000
 139  HD3   O3D  C3D   108.87  3.000
 139  HB5   O5B  C5B   107.88  3.000
 139  HU52  C5B  HU51  107.02  3.000
 139  HU52  C5B  C4B   109.05  3.000
 139  HU51  C5B  C4B   106.43  3.000
 139  HU52  C5B  O5B   111.89  3.000
 139  HU51  C5B  O5B   112.30  3.000
 139  C4B   C5B  O5B   109.93  3.000
 139  H4B   C4B  C3B   108.24  3.000
 139  H4B   C4B  O4B   109.89  3.000
 139  C3B   C4B  O4B   105.34  3.000
 139  H4B   C4B  C5B   109.65  3.000
 139  C3B   C4B  C5B   112.40  3.000
 139  O4B   C4B  C5B   111.19  3.000
 139  C1B   O4B  C4B   109.74  3.000
 139  H1B   C1B  N1U   103.92  3.000
 139  H1B   C1B  C2B   109.05  3.000
 139  N1U   C1B  C2B   116.56  3.000
 139  H1B   C1B  O4B   110.40  3.000
 139  N1U   C1B  O4B   108.89  3.000
 139  C2B   C1B  O4B   107.94  3.000
 139  HU22  C2B  HU21  107.67  3.000
 139  HU22  C2B  C3B   109.33  3.000
 139  HU21  C2B  C3B   113.07  3.000
 139  HU22  C2B  C1B   108.58  3.000
 139  HU21  C2B  C1B   114.17  3.000
 139  C3B   C2B  C1B   103.89  3.000
 139  H3B   C3B  O3B   110.81  3.000
 139  H3B   C3B  C2B   109.86  3.000
 139  O3B   C3B  C2B   114.24  3.000
 139  H3B   C3B  C4B   110.13  3.000
 139  O3B   C3B  C4B   108.68  3.000
 139  C2B   C3B  C4B   102.81  3.000
 139  C3B   O3B  PB    120.68  3.000
 139  C2U   N1U  C6U   120.51  3.000
 139  C2U   N1U  C1B   120.38  3.000
 139  C6U   N1U  C1B   118.85  3.000
 139  H6U   C6U  C5U   121.05  3.000
 139  H6U   C6U  N1U   115.21  3.000
 139  C5U   C6U  N1U   123.74  3.000
 139  N3U   C2U  O2U   121.78  3.000
 139  N3U   C2U  N1U   114.79  3.000
 139  O2U   C2U  N1U   123.43  3.000
 139  HN3U  N3U  C4U   116.79  3.000
 139  HN3U  N3U  C2U   114.95  3.000
 139  C4U   N3U  C2U   128.23  3.000
 139  C5U   C4U  O4U   126.29  3.000
 139  C5U   C4U  N3U   113.05  3.000
 139  O4U   C4U  N3U   120.65  3.000
 139  H5U   C5U  C4U   119.60  3.000
 139  H5U   C5U  C6U   120.76  3.000
 139  C4U   C5U  C6U   119.62  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
 139  CONST_01  C2A   N3A  C4A  N9A   180.00   0.0  0
 139  CONST_02  C6A   C5A  C4A  N9A   180.00   0.0  0
 139  CONST_03  N7A   C5A  C4A  N9A     0.00   0.0  0
 139  CONST_04  C5A   N7A  C8A  N9A     0.00   0.0  0
 139  CONST_05  N7A   C8A  N9A  C4A     0.00   0.0  0
 139  CONST_06  N1A   C2A  N3A  C4A     0.00   0.0  0
 139  CONST_07  N1A   C6A  C5A  C4A     0.00   0.0  0
 139  CONST_08  C8A   N7A  C5A  C4A     0.00   0.0  0
 139  CONST_09  C8A   N9A  C4A  N3A   180.00   0.0  0
 139  CONST_10  C6A   C5A  C4A  N3A     0.00   0.0  0
 139  CONST_11  N7A   C5A  C4A  N3A   180.00   0.0  0
 139  CONST_12  C6A   N1A  C2A  N3A     0.00   0.0  0
 139  CONST_13  C5A   C4A  N3A  C2A     0.00   0.0  0
 139  CONST_14  C5A   C6A  N1A  C2A     0.00   0.0  0
 139  CONST_15  N7A   C5A  C6A  N1A   180.00   0.0  0
 139  CONST_16  C8A   N7A  C5A  C6A   180.00   0.0  0
 139  CONST_17  C8A   N9A  C4A  C5A     0.00   0.0  0
 139  CONST_18  C4U   C5U  C6U  N1U     0.00   0.0  0
 139  CONST_19  C4U   N3U  C2U  N1U     0.00   0.0  0
 139  CONST_20  N3U   C2U  N1U  C6U     0.00   0.0  0
 139  CONST_21  N3U   C4U  C5U  C6U     0.00   0.0  0
 139  CONST_22  C5U   C6U  N1U  C2U     0.00   0.0  0
 139  CONST_23  C5U   C4U  N3U  C2U     0.00   0.0  0
 139  CONST_24  C1D   N9A  C4A  N3A     0.00   0.0  0
 139  CONST_25  C1D   N9A  C4A  C5A   180.00   0.0  0
 139  CONST_26  C1D   N9A  C8A  N7A   180.00   0.0  0
 139  CONST_27  C5U   C6U  N1U  C1B   180.00   0.0  0
 139  CONST_28  N3U   C2U  N1U  C1B   180.00   0.0  0
 139  CONST_29  N6A   C6A  C5A  C4A   180.00   0.0  0
 139  CONST_30  N6A   C6A  N1A  C2A   180.00   0.0  0
 139  CONST_31  N7A   C5A  C6A  N6A     0.00   0.0  0
 139  CONST_32  O2U   C2U  N1U  C1B     0.00   0.0  0
 139  CONST_33  O2U   C2U  N1U  C6U   180.00   0.0  0
 139  CONST_34  O4U   C4U  C5U  C6U   180.00   0.0  0
 139  CONST_35  O4U   C4U  N3U  C2U   180.00   0.0  0
 139  CONST_36  C4U   N3U  C2U  O2U   180.00   0.0  0
 139  CONST_37  H8A   C8A  N9A  C4A   180.00   0.0  0
 139  CONST_38  H2A   C2A  N3A  C4A   180.00   0.0  0
 139  CONST_39  H6U   C6U  N1U  C1B     0.00   0.0  0
 139  CONST_40  H5U   C5U  C6U  N1U   180.00   0.0  0
 139  CONST_41  HN3U  N3U  C2U  N1U   180.00   0.0  0
 139  CONST_42  H6A1  N6A  C6A  N1A     0.00   0.0  0
 139  CONST_43  H6A2  N6A  C6A  N1A   180.00   0.0  0
 139  Var_01    C4D   C5D  O5D  PA   -105.10  30.0  3
 139  Var_02    O1B   PB   O3A  PA     34.21  30.0  1

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
 139  chir_03  C4D  C5D  O4D  C3D  negativ
 139  chir_04  C1D  O4D  N9A  C2D  negativ
 139  chir_05  C2D  O2D  C1D  C3D  negativ
 139  chir_06  C3D  O3D  C4D  C2D  positiv
 139  chir_07  C4B  C5B  O4B  C3B  negativ
 139  chir_08  C1B  O4B  N1U  C2B  negativ
 139  chir_09  C3B  O3B  C4B  C2B  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
 139  plan-1  C1B   0.020
 139  plan-1  N1U   0.020
 139  plan-1  C6U   0.020
 139  plan-1  C2U   0.020
 139  plan-1  O2U   0.020
 139  plan-1  N3U   0.020
 139  plan-1  C4U   0.020
 139  plan-1  O4U   0.020
 139  plan-1  C5U   0.020
 139  plan-1  H6U   0.020
 139  plan-1  HN3U  0.020
 139  plan-1  H5U   0.020
 139  plan-2  N9A   0.020
 139  plan-2  C4A   0.020
 139  plan-2  N3A   0.020
 139  plan-2  C2A   0.020
 139  plan-2  N1A   0.020
 139  plan-2  C6A   0.020
 139  plan-2  N6A   0.020
 139  plan-2  C5A   0.020
 139  plan-2  N7A   0.020
 139  plan-2  C8A   0.020
 139  plan-2  C1D   0.020
 139  plan-2  H2A   0.020
 139  plan-2  H8A   0.020
 139  plan-3  C6A   0.020
 139  plan-3  N6A   0.020
 139  plan-3  H6A1  0.020
 139  plan-3  H6A2  0.020

