# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 04:36:01 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3N=[N+]=[N-]
#
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
 590  590  9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine  ligand  67  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_590
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
 590  CBI  C  CR15   0  -0.075   3.9927   2.9274   0.5054
 590  NAU  N  NR15   0  -0.656   4.4279   2.8186   1.8751
 590  CBA  C  CR5    0   0.643   5.6467   3.3855   2.0995
 590  OAC  O  O      0  -0.528   6.2055   3.4928   3.1804
 590  NAT  N  NR15   0  -0.661   6.1165   3.8102   0.9016
 590  CBF  C  CR15   0  -0.043   5.2385   3.5367  -0.2041
 590  CAO  C  CH2    0  -0.568   5.7987   2.5072  -1.1922
 590  SAY  S  S2     0  -0.016   5.3143   0.8797  -0.5634
 590  CBH  C  CH1    0  -0.374   3.6823   1.5701  -0.1359
 590  CAK  C  CH2    0  -0.432   2.8467   0.6405   0.7230
 590  CAI  C  CH2    0  -0.428   2.4305  -0.6334  -0.0017
 590  CAH  C  CH2    0  -0.425   1.4767  -1.4865   0.8244
 590  CAJ  C  CH2    0  -0.597   1.0084  -2.7046   0.0428
 590  CAZ  C  C      0   0.613  -0.0966  -3.4646   0.7243
 590  OAB  O  O      0  -0.417  -0.3622  -3.4043   1.8972
 590  NAV  N  NC1    0  -0.844  -0.8092  -4.2811  -0.1433
 590  SBK  S  S      0   1.615  -2.1102  -5.2074   0.3027
 590  OAD  O  OS     0  -0.631  -2.5415  -5.8528  -0.9125
 590  OAE  O  OS     0  -0.609  -1.8316  -5.9652   1.4894
 590  OAW  O  OC2    0  -0.568  -3.1764  -4.1300   0.7657
 590  CAN  C  CH2    0  -0.201  -3.7270  -3.2118  -0.2019
 590  CBE  C  CH1    0  -0.009  -3.7801  -1.8477   0.4303
 590  OAX  O  O2     0  -0.486  -2.4600  -1.3513   0.6114
 590  CAL  C  CH1    0   0.018  -4.4729  -0.8068  -0.4401
 590  OAL  O  OH1    0  -0.650  -5.8559  -0.9139  -0.3207
 590  CAM  C  CH1    0  -0.211  -3.8713   0.4729   0.1316
 590  CBG  C  CH1    0   0.201  -2.4261   0.0386   0.4723
 590  N9   N  NR5    0  -0.523  -1.4769   0.3912  -0.5578
 590  C8   C  CR15   0   0.101  -1.1724  -0.2789  -1.7114
 590  N7   N  N      0  -0.448  -0.3347   0.3628  -2.4717
 590  C5   C  CR56   0   0.011  -0.0821   1.5290  -1.7970
 590  C4   C  CR56   0   0.490  -0.7891   1.5679  -0.6063
 590  N3   N  N      0  -0.457  -0.7890   2.5503   0.2904
 590  C2   C  CR16   0   0.043   0.0056   3.5413  -0.0761
 590  N1   N  N      0  -0.470   0.7530   3.6371  -1.1726
 590  C6   C  CR6    0   0.464   0.7391   2.6400  -2.0653
 590  N6   N  NH2    0  -0.820   1.5068   2.7271  -3.1519
 590  N5   N  N     -1  -0.193  -4.0317   3.7684  -0.0537
 590  H1   H  HCR5   0   0.282   3.1174   3.5779   0.4162
 590  H2   H  HNR5   0   0.398   3.7722   2.7235   2.6323
 590  H3   H  HNR5   0   0.400   7.0504   4.1659   0.7880
 590  H4   H  HCR5   0   0.279   4.9892   4.4545  -0.7416
 590  H5   H  HCH2   0   0.271   5.3660   2.6630  -2.1821
 590  H6   H  HCH2   0   0.290   6.8823   2.5725  -1.2847
 590  H7   H  HCH1   0   0.277   3.1555   1.7610  -1.0766
 590  H8   H  HCH2   0   0.240   3.3881   0.3920   1.6396
 590  H9   H  HCH2   0   0.238   1.9467   1.1840   1.0353
 590  H10  H  HCH2   0   0.226   1.9508  -0.3677  -0.9493
 590  H11  H  HCH2   0   0.231   3.3165  -1.2204  -0.2639
 590  H12  H  HCH2   0   0.241   1.9639  -1.7965   1.7512
 590  H13  H  HCH2   0   0.230   0.6121  -0.8852   1.1183
 590  H14  H  HCH2   0   0.264   0.6815  -2.4080  -0.9578
 590  H15  H  HCH2   0   0.301   1.8379  -3.4029  -0.1139
 590  H16  H  HNC1   0   0.455  -0.5390  -4.3484  -1.1174
 590  H17  H  HCH2   0   0.256  -3.1287  -3.1862  -1.1159
 590  H18  H  HCH2   0   0.290  -4.7312  -3.5497  -0.4574
 590  H19  H  HCH1   0   0.273  -4.2974  -1.9075   1.3970
 590  H20  H  HCH1   0   0.245  -4.1486  -0.9186  -1.4857
 590  H21  H  HOH1   0   0.467  -6.2696  -0.4341  -1.0450
 590  H22  H  HCH1   0   0.314  -4.3861   0.7128   1.0683
 590  N8Q  N  N      0  -0.348  -3.9545   1.5602  -0.8226
 590  H24  H  HCH1   0   0.288  -2.0815   0.5192   1.3909
 590  H25  H  HCR5   0   0.292  -1.5828  -1.2506  -1.9382
 590  H26  H  HCR6   0   0.257   0.0610   4.3859   0.6018
 590  H27  H  HNH2   0   0.412   1.4910   2.0128  -3.8585
 590  H28  H  HNH2   0   0.404   2.0470   3.5573  -3.3253
 590  N2   N  N      1   0.368  -3.9892   2.6924  -0.3638

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
 590  OAD  SBK  deloc     1.442  0.020  1.442
 590  OAE  SBK  deloc     1.435  0.020  1.435
 590  SBK  OAW  single    1.585  0.020  1.585
 590  SBK  NAV  single    1.658  0.020  1.658
 590  OAW  CAN  single    1.443  0.020  1.443
 590  OAL  CAL  single    1.392  0.020  1.392
 590  NAV  CAZ  single    1.388  0.020  1.388
 590  CBE  CAN  single    1.504  0.020  1.504
 590  CBE  CAL  single    1.524  0.020  1.524
 590  CBE  OAX  single    1.422  0.020  1.422
 590  CAZ  OAB  double    1.204  0.020  1.204
 590  CAZ  CAJ  single    1.504  0.020  1.504
 590  CAL  CAM  single    1.525  0.020  1.525
 590  OAX  CBG  single    1.397  0.020  1.397
 590  CAM  CBG  single    1.547  0.020  1.547
 590  CAJ  CAH  single    1.521  0.020  1.521
 590  CBG  N9   single    1.444  0.020  1.444
 590  N5   N2   double    1.121  0.020  1.121
 590  CAH  CAI  single    1.523  0.020  1.523
 590  N9   C4   aromatic  1.364  0.020  1.364
 590  N9   C8   aromatic  1.368  0.020  1.368
 590  N3   C4   aromatic  1.330  0.020  1.330
 590  N3   C2   aromatic  1.322  0.020  1.322
 590  C4   C5   aromatic  1.385  0.020  1.385
 590  CAI  CAK  single    1.524  0.020  1.524
 590  C8   N7   aromatic  1.301  0.020  1.301
 590  C2   N1   aromatic  1.330  0.020  1.330
 590  C5   N7   aromatic  1.371  0.020  1.371
 590  C5   C6   aromatic  1.407  0.020  1.407
 590  CAK  CBH  single    1.517  0.020  1.517
 590  N1   C6   aromatic  1.338  0.020  1.338
 590  NAU  CBI  single    1.441  0.020  1.441
 590  NAU  CBA  single    1.363  0.020  1.363
 590  C6   N6   single    1.333  0.020  1.333
 590  CBI  CBH  single    1.533  0.020  1.533
 590  CBI  CBF  single    1.558  0.020  1.558
 590  CBH  SAY  single    1.823  0.020  1.823
 590  OAC  CBA  double    1.222  0.020  1.222
 590  CBA  NAT  single    1.355  0.020  1.355
 590  CBF  NAT  single    1.438  0.020  1.438
 590  CBF  CAO  single    1.533  0.020  1.533
 590  SAY  CAO  single    1.811  0.020  1.811
 590  CBI  H1   single    0.970  0.020  1.090
 590  NAU  H2   single    0.890  0.020  1.040
 590  NAT  H3   single    0.860  0.020  1.020
 590  CBF  H4   single    0.970  0.020  1.090
 590  CAO  H5   single    0.970  0.020  1.090
 590  CAO  H6   single    0.970  0.020  1.090
 590  CBH  H7   single    0.970  0.020  1.090
 590  CAK  H8   single    0.970  0.020  1.090
 590  CAK  H9   single    0.970  0.020  1.090
 590  CAI  H10  single    0.970  0.020  1.090
 590  CAI  H11  single    0.970  0.020  1.090
 590  CAH  H12  single    0.970  0.020  1.090
 590  CAH  H13  single    0.970  0.020  1.090
 590  CAJ  H14  single    0.970  0.020  1.090
 590  CAJ  H15  single    0.970  0.020  1.090
 590  NAV  H16  single    0.860  0.020  1.020
 590  CAN  H17  single    0.970  0.020  1.090
 590  CAN  H18  single    0.970  0.020  1.090
 590  CBE  H19  single    0.970  0.020  1.090
 590  CAL  H20  single    0.970  0.020  1.090
 590  OAL  H21  single    0.850  0.020  0.980
 590  CAM  H22  single    0.970  0.020  1.090
 590  CAM  N8Q  single    1.449  0.020  1.449
 590  CBG  H24  single    0.970  0.020  1.090
 590  C8   H25  single    0.930  0.020  1.080
 590  C2   H26  single    0.930  0.020  1.080
 590  N6   H27  single    0.860  0.020  1.020
 590  N6   H28  single    0.860  0.020  1.020
 590  N2   N8Q  double    1.222  0.020  1.222

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
 590  H1   CBI  CBH  109.29  3.000
 590  H1   CBI  CBF  111.72  3.000
 590  CBH  CBI  CBF  108.52  3.000
 590  H1   CBI  NAU  111.33  3.000
 590  CBF  CBI  NAU  102.76  3.000
 590  CBH  CBI  NAU  113.07  3.000
 590  H2   NAU  CBA  119.89  3.000
 590  H2   NAU  CBI  121.71  3.000
 590  CBA  NAU  CBI  113.27  3.000
 590  NAT  CBA  OAC  126.60  3.000
 590  NAT  CBA  NAU  107.15  3.000
 590  OAC  CBA  NAU  126.25  3.000
 590  H3   NAT  CBF  123.18  3.000
 590  H3   NAT  CBA  122.18  3.000
 590  CBF  NAT  CBA  114.11  3.000
 590  H4   CBF  CAO  109.30  3.000
 590  H4   CBF  NAT  110.97  3.000
 590  CAO  CBF  NAT  113.59  3.000
 590  H4   CBF  CBI  111.73  3.000
 590  CAO  CBF  CBI  108.85  3.000
 590  NAT  CBF  CBI  102.26  3.000
 590  H6   CAO  H5   107.98  3.000
 590  H6   CAO  SAY  110.45  3.000
 590  H5   CAO  SAY  109.71  3.000
 590  H6   CAO  CBF  112.20  3.000
 590  H5   CAO  CBF  110.11  3.000
 590  SAY  CAO  CBF  106.38  3.000
 590  CBH  SAY  CAO   88.88  3.000
 590  H7   CBH  CAK  109.16  3.000
 590  H7   CBH  SAY  107.18  3.000
 590  CAK  CBH  SAY  113.20  3.000
 590  H7   CBH  CBI  107.61  3.000
 590  SAY  CBH  CBI  104.61  3.000
 590  CAK  CBH  CBI  114.67  3.000
 590  H9   CAK  H8   106.27  3.000
 590  H9   CAK  CAI  109.00  3.000
 590  H8   CAK  CAI  110.12  3.000
 590  H9   CAK  CBH  108.04  3.000
 590  H8   CAK  CBH  109.96  3.000
 590  CAI  CAK  CBH  113.18  3.000
 590  H11  CAI  H10  106.10  3.000
 590  H11  CAI  CAH  109.65  3.000
 590  H10  CAI  CAH  109.33  3.000
 590  H11  CAI  CAK  109.95  3.000
 590  H10  CAI  CAK  109.18  3.000
 590  CAH  CAI  CAK  112.43  3.000
 590  H13  CAH  H12  106.30  3.000
 590  H13  CAH  CAJ  109.57  3.000
 590  H12  CAH  CAJ  110.25  3.000
 590  H13  CAH  CAI  109.45  3.000
 590  H12  CAH  CAI  109.87  3.000
 590  CAJ  CAH  CAI  111.27  3.000
 590  H15  CAJ  H14  105.56  3.000
 590  H15  CAJ  CAZ  107.40  3.000
 590  H14  CAJ  CAZ  109.39  3.000
 590  H15  CAJ  CAH  110.53  3.000
 590  H14  CAJ  CAH  110.17  3.000
 590  CAZ  CAJ  CAH  113.45  3.000
 590  NAV  CAZ  OAB  121.67  3.000
 590  OAB  CAZ  CAJ  125.31  3.000
 590  NAV  CAZ  CAJ  113.02  3.000
 590  H16  NAV  SBK  115.52  3.000
 590  H16  NAV  CAZ  120.20  3.000
 590  SBK  NAV  CAZ  124.28  3.000
 590  OAW  SBK  OAE  104.36  3.000
 590  OAW  SBK  OAD  110.44  3.000
 590  OAE  SBK  OAD  121.23  3.000
 590  OAW  SBK  NAV  103.10  3.000
 590  OAE  SBK  NAV  111.41  3.000
 590  OAD  SBK  NAV  104.95  3.000
 590  CAN  OAW  SBK  119.56  3.000
 590  H18  CAN  H17  108.40  3.000
 590  H18  CAN  CBE  110.31  3.000
 590  H17  CAN  CBE  110.46  3.000
 590  H18  CAN  OAW  108.15  3.000
 590  H17  CAN  OAW  111.52  3.000
 590  CBE  CAN  OAW  107.98  3.000
 590  H19  CBE  CAL  109.03  3.000
 590  H19  CBE  OAX  110.14  3.000
 590  CAL  CBE  OAX  104.86  3.000
 590  H19  CBE  CAN  109.71  3.000
 590  OAX  CBE  CAN  109.71  3.000
 590  CAL  CBE  CAN  113.29  3.000
 590  CBG  OAX  CBE  110.92  3.000
 590  H20  CAL  CAM  108.98  3.000
 590  H20  CAL  OAL  111.50  3.000
 590  CAM  CAL  OAL  115.10  3.000
 590  H20  CAL  CBE  109.84  3.000
 590  CAM  CAL  CBE  100.35  3.000
 590  OAL  CAL  CBE  110.50  3.000
 590  H21  OAL  CAL  108.91  3.000
 590  N8Q  CAM  H22  111.83  3.000
 590  N8Q  CAM  CBG  114.16  3.000
 590  H22  CAM  CBG  108.19  3.000
 590  N8Q  CAM  CAL  111.10  3.000
 590  H22  CAM  CAL  108.59  3.000
 590  CBG  CAM  CAL  102.44  3.000
 590  H24  CBG  N9   106.56  3.000
 590  H24  CBG  CAM  110.87  3.000
 590  N9   CBG  CAM  112.85  3.000
 590  H24  CBG  OAX  111.19  3.000
 590  N9   CBG  OAX  109.26  3.000
 590  CAM  CBG  OAX  106.17  3.000
 590  C4   N9   C8   106.27  3.000
 590  C8   N9   CBG  128.90  3.000
 590  C4   N9   CBG  124.57  3.000
 590  H25  C8   N7   124.50  3.000
 590  H25  C8   N9   122.25  3.000
 590  N7   C8   N9   113.24  3.000
 590  C5   N7   C8   104.52  3.000
 590  C6   C5   C4   116.07  3.000
 590  C6   C5   N7   133.26  3.000
 590  C4   C5   N7   110.66  3.000
 590  N3   C4   C5   126.88  3.000
 590  C5   C4   N9   105.29  3.000
 590  N3   C4   N9   127.83  3.000
 590  C2   N3   C4   111.52  3.000
 590  H26  C2   N1   115.49  3.000
 590  H26  C2   N3   116.18  3.000
 590  N1   C2   N3   128.32  3.000
 590  C6   N1   C2   119.36  3.000
 590  N6   C6   N1   119.27  3.000
 590  N6   C6   C5   122.88  3.000
 590  N1   C6   C5   117.84  3.000
 590  H28  N6   H27  118.30  3.000
 590  H28  N6   C6   120.25  3.000
 590  H27  N6   C6   121.17  3.000
 590  N2   N8Q  CAM  116.72  3.000
 590  N8Q  N2   N5   174.00  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
 590  CONST_01  C2   N3   C4   N9    180.00   0.0  0
 590  CONST_02  N7   C5   C4   N9      0.00   0.0  0
 590  CONST_03  C6   C5   C4   N9    180.00   0.0  0
 590  CONST_04  C5   N7   C8   N9      0.00   0.0  0
 590  CONST_05  N3   C4   N9   C8    180.00   0.0  0
 590  CONST_06  C5   C4   N9   C8      0.00   0.0  0
 590  CONST_07  C4   C5   N7   C8      0.00   0.0  0
 590  CONST_08  C6   C5   N7   C8    180.00   0.0  0
 590  CONST_09  C4   N9   C8   N7      0.00   0.0  0
 590  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 590  CONST_11  N1   C6   C5   N7    180.00   0.0  0
 590  CONST_12  C2   N3   C4   C5      0.00   0.0  0
 590  CONST_13  C2   N1   C6   C5      0.00   0.0  0
 590  CONST_14  N1   C2   N3   C4      0.00   0.0  0
 590  CONST_15  N1   C6   C5   C4      0.00   0.0  0
 590  CONST_16  C6   C5   C4   N3      0.00   0.0  0
 590  CONST_17  C6   N1   C2   N3      0.00   0.0  0
 590  CONST_18  N3   C4   N9   CBG     0.00   0.0  0
 590  CONST_19  C5   C4   N9   CBG   180.00   0.0  0
 590  CONST_20  N7   C8   N9   CBG   180.00   0.0  0
 590  CONST_21  NAT  CBA  NAU  CBI     0.00   0.0  0
 590  CONST_22  CBF  NAT  CBA  NAU     0.00   0.0  0
 590  CONST_23  N6   C6   C5   N7      0.00   0.0  0
 590  CONST_24  N6   C6   C5   C4    180.00   0.0  0
 590  CONST_25  N6   C6   N1   C2    180.00   0.0  0
 590  CONST_26  OAC  CBA  NAU  CBI   180.00   0.0  0
 590  CONST_27  CBF  NAT  CBA  OAC   180.00   0.0  0
 590  CONST_28  H25  C8   N9   CBG     0.00   0.0  0
 590  CONST_29  H26  C2   N3   C4    180.00   0.0  0
 590  CONST_30  H3   NAT  CBA  NAU   180.00   0.0  0
 590  CONST_32  H27  N6   C6   C5      0.00   0.0  0
 590  CONST_33  H28  N6   C6   C5    180.00   0.0  0
 590  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 590  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 590  CONST_36  H16  NAV  CAZ  CAJ     0.00   0.0  0
 590  Var_01    H5   CAO  SAY  CBH   -78.37  30.0  1
 590  Var_02    CAH  CAI  CAK  CBH  -174.15  30.0  1
 590  Var_03    CBE  CAN  OAW  SBK  -137.56  30.0  3
 590  Var_04    CAJ  CAH  CAI  CAK   176.35  30.0  1
 590  Var_05    CAZ  CAJ  CAH  CAI  -170.95  30.0  2
 590  Var_06    NAV  CAZ  CAJ  CAH   160.22  30.0  1
 590  Var_07    OAD  SBK  NAV  CAZ   178.72  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
 590  chir_01  CBI  NAU  CBH  CBF  positiv
 590  chir_02  CBF  NAT  CBI  CAO  positiv
 590  chir_03  CBH  SAY  CAK  CBI  negativ
 590  chir_04  CBE  CAN  CAL  OAX  positiv
 590  chir_05  CAL  OAL  CAM  CBE  negativ
 590  chir_06  CAM  N8Q  CBG  CAL  positiv
 590  chir_07  CBG  OAX  N9   CAM  negativ

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
 590  plan-1  CAL  0.020
 590  plan-1  CAM  0.020
 590  plan-1  CBG  0.020
 590  plan-1  N5   0.020
 590  plan-1  H22  0.020
 590  plan-1  N8Q  0.020
 590  plan-1  N2   0.020
 590  plan-2  CAJ  0.020
 590  plan-2  CAZ  0.020
 590  plan-2  OAB  0.020
 590  plan-2  NAV  0.020
 590  plan-2  SBK  0.020
 590  plan-2  H16  0.020
 590  plan-3  CBG  0.020
 590  plan-3  N9   0.020
 590  plan-3  C8   0.020
 590  plan-3  N7   0.020
 590  plan-3  C5   0.020
 590  plan-3  C4   0.020
 590  plan-3  N3   0.020
 590  plan-3  C2   0.020
 590  plan-3  N1   0.020
 590  plan-3  C6   0.020
 590  plan-3  N6   0.020
 590  plan-3  H25  0.020
 590  plan-3  H26  0.020
 590  plan-4  C6   0.020
 590  plan-4  N6   0.020
 590  plan-4  H27  0.020
 590  plan-4  H28  0.020
 590  plan-5  CBI  0.020
 590  plan-5  NAU  0.020
 590  plan-5  CBA  0.020
 590  plan-5  OAC  0.020
 590  plan-5  NAT  0.020
 590  plan-5  CBF  0.020
 590  plan-5  H2   0.020
 590  plan-5  H3   0.020

