# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 18:26:49 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 5'-O-(L-tryptophylsulfamoyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
#
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
 WSA  WSA  5'-O-(L-tryptophylsulfamoyl)adenosine  ligand  61  37  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WSA
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
 WSA  CD2   C  CR56  0   0.013  -3.8357   2.2599  -0.0089
 WSA  CE3   C  CR16  0  -0.422  -3.0233   2.7944   1.0006
 WSA  CZ3   C  CR16  0  -0.266  -3.4840   3.8645   1.7431
 WSA  CH2   C  CR16  0  -0.283  -4.7547   4.4157   1.5096
 WSA  CZ2   C  CR16  0  -0.304  -5.5834   3.9068   0.5289
 WSA  CE2   C  CR56  0   0.358  -5.1113   2.8315  -0.2226
 WSA  N11   N  NR15  0  -0.685  -5.6976   2.1478  -1.2454
 WSA  CD1   C  CR15  0  -0.078  -4.8438   1.1795  -1.6883
 WSA  CG    C  CR5   0   0.010  -3.6830   1.2011  -0.9651
 WSA  CB    C  CH2   0  -0.559  -2.5148   0.2899  -1.1627
 WSA  CA    C  CH1   0  -0.220  -2.5093  -0.8845  -0.1769
 WSA  NH3   N  NH2   0  -0.821  -2.3894  -0.5523   1.2286
 WSA  C     C  C     0   0.595  -1.4684  -1.9362  -0.5519
 WSA  O     O  O     0  -0.416  -1.0537  -2.1282  -1.6673
 WSA  NS    N  NC1   0  -0.842  -1.1004  -2.7099   0.5315
 WSA  S     S  S     0   1.624  -0.4250  -4.2144   0.4114
 WSA  O1S   O  OS    0  -0.631  -0.4510  -4.7546   1.7484
 WSA  O2S   O  OS    0  -0.613  -0.9971  -4.9268  -0.6973
 WSA  O5'   O  OC2   0  -0.568   1.0703  -3.9243  -0.0305
 WSA  C5'   C  CH2   0  -0.185   2.0177  -3.4980   0.9669
 WSA  C4'   C  CH1   0  -0.047   3.1754  -2.8627   0.2274
 WSA  O4'   O  O2    0  -0.479   2.7383  -1.7070  -0.4814
 WSA  C3'   C  CH1   0  -0.030   4.2685  -2.3904   1.1806
 WSA  O3'   O  OH1   0  -0.664   5.4907  -2.4136   0.4956
 WSA  C2'   C  CH1   0  -0.056   3.8196  -0.9529   1.4561
 WSA  O2'   O  OH1   0  -0.650   4.8364  -0.0804   1.8414
 WSA  C1'   C  CH1   0   0.203   3.2801  -0.5431   0.0857
 WSA  N9    N  NR5   0  -0.544   2.2675   0.4768   0.1377
 WSA  C8    C  CR15  0   0.130   1.1053   0.4509   0.8566
 WSA  N7    N  N     0  -0.473   0.3402   1.4772   0.6379
 WSA  C5    C  CR56  0   0.012   1.0248   2.2285  -0.2870
 WSA  C4    C  CR56  0   0.494   2.2251   1.6175  -0.6151
 WSA  N3    N  N     0  -0.457   3.1314   2.0590  -1.4807
 WSA  C2    C  CR16  0   0.050   2.7603   3.2007  -2.0346
 WSA  N1    N  N     0  -0.473   1.6477   3.8958  -1.8233
 WSA  C6    C  CR6   0   0.465   0.7423   3.4388  -0.9497
 WSA  N6    N  NH2   0  -0.824  -0.3709   4.1452  -0.7531
 WSA  HE3   H  HCR6  0   0.265  -2.0469   2.3723   1.2079
 WSA  HZ3   H  HCR6  0   0.249  -2.8597   4.2824   2.5224
 WSA  HH2   H  HCR6  0   0.250  -5.0908   5.2523   2.1086
 WSA  HZ2   H  HCR6  0   0.260  -6.5641   4.3288   0.3485
 WSA  HN11  H  HNR5  0   0.409  -6.6109   2.3297  -1.6261
 WSA  HD1   H  HCR5  0   0.282  -5.1236   0.5353  -2.5077
 WSA  HB1   H  HCH2  0   0.261  -2.5380  -0.1036  -2.1800
 WSA  HB2   H  HCH2  0   0.252  -1.5795   0.8483  -1.0663
 WSA  HA    H  HCH1  0   0.305  -3.4595  -1.4212  -0.2939
 WSA  HH31  H  HNH2  0   0.374  -1.7061   0.1831   1.3666
 WSA  HH32  H  HNH2  0   0.379  -3.2691  -0.2133   1.5923
 WSA  HNS   H  HNC1  0   0.452  -1.4832  -2.4151   1.4318
 WSA  H5'1  H  HCH2  0   0.246   1.5535  -2.7964   1.6661
 WSA  H5'2  H  HCH2  0   0.280   2.3637  -4.3670   1.5276
 WSA  H4'   H  HCH1  0   0.284   3.5804  -3.5854  -0.4871
 WSA  H3'   H  HCH1  0   0.262   4.3019  -2.9926   2.0975
 WSA  HO3'  H  HOH1  0   0.452   6.0878  -1.7934   0.9307
 WSA  H2'   H  HCH1  0   0.255   3.0083  -0.9728   2.1945
 WSA  HO2'  H  HOH1  0   0.473   4.9781  -0.1648   2.7901
 WSA  H1'   H  HCH1  0   0.271   4.0888  -0.1407  -0.5331
 WSA  H8    H  HCR5  0   0.293   0.8706  -0.3557   1.5355
 WSA  H2    H  HCR6  0   0.256   3.4482   3.6288  -2.7558
 WSA  HN61  H  HNH2  0   0.420  -1.0929   3.8456  -0.1202
 WSA  HN62  H  HNH2  0   0.405  -0.5202   4.9944  -1.2706

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
 WSA  CD2  CE3   aromatic  1.402  0.020  1.402
 WSA  CD2  CE2   aromatic  1.414  0.020  1.414
 WSA  CD2  CG    aromatic  1.435  0.020  1.435
 WSA  CE3  CZ3   aromatic  1.382  0.020  1.382
 WSA  CE3  HE3   single    0.930  0.020  1.080
 WSA  CZ3  CH2   aromatic  1.405  0.020  1.405
 WSA  CZ3  HZ3   single    0.930  0.020  1.080
 WSA  CH2  CZ2   aromatic  1.381  0.020  1.381
 WSA  CH2  HH2   single    0.930  0.020  1.080
 WSA  CZ2  CE2   aromatic  1.394  0.020  1.394
 WSA  CZ2  HZ2   single    0.930  0.020  1.080
 WSA  CE2  N11   aromatic  1.363  0.020  1.363
 WSA  N11  CD1   aromatic  1.365  0.020  1.365
 WSA  N11  HN11  single    0.860  0.020  1.020
 WSA  CD1  CG    aromatic  1.368  0.020  1.368
 WSA  CD1  HD1   single    0.930  0.020  1.080
 WSA  CG   CB    single    1.495  0.020  1.495
 WSA  CB   CA    single    1.533  0.020  1.533
 WSA  CB   HB1   single    0.970  0.020  1.090
 WSA  CB   HB2   single    0.970  0.020  1.090
 WSA  CA   C     single    1.526  0.020  1.526
 WSA  CA   NH3   single    1.449  0.020  1.449
 WSA  CA   HA    single    0.970  0.020  1.090
 WSA  NH3  HH31  single    0.890  0.020  1.040
 WSA  NH3  HH32  single    0.890  0.020  1.040
 WSA  C    NS    single    1.381  0.020  1.381
 WSA  C    O     double    1.205  0.020  1.205
 WSA  NS   S     single    1.654  0.020  1.654
 WSA  NS   HNS   single    0.860  0.020  1.020
 WSA  S    O5'   single    1.586  0.020  1.586
 WSA  S    O2S   deloc     1.437  0.020  1.437
 WSA  S    O1S   deloc     1.442  0.020  1.442
 WSA  O5'  C5'   single    1.440  0.020  1.440
 WSA  C5'  C4'   single    1.514  0.020  1.514
 WSA  C5'  H5'1  single    0.970  0.020  1.090
 WSA  C5'  H5'2  single    0.970  0.020  1.090
 WSA  C4'  O4'   single    1.424  0.020  1.424
 WSA  C4'  C3'   single    1.525  0.020  1.525
 WSA  C4'  H4'   single    0.970  0.020  1.090
 WSA  O4'  C1'   single    1.404  0.020  1.404
 WSA  C3'  O3'   single    1.401  0.020  1.401
 WSA  C3'  C2'   single    1.531  0.020  1.531
 WSA  C3'  H3'   single    0.970  0.020  1.090
 WSA  O3'  HO3'  single    0.850  0.020  0.980
 WSA  C2'  C1'   single    1.529  0.020  1.529
 WSA  C2'  O2'   single    1.394  0.020  1.394
 WSA  C2'  H2'   single    0.970  0.020  1.090
 WSA  O2'  HO2'  single    0.850  0.020  0.980
 WSA  C1'  N9    single    1.438  0.020  1.438
 WSA  C1'  H1'   single    0.970  0.020  1.090
 WSA  N9   C4    aromatic  1.367  0.020  1.367
 WSA  N9   C8    aromatic  1.367  0.020  1.367
 WSA  C8   N7    aromatic  1.299  0.020  1.299
 WSA  C8   H8    single    0.930  0.020  1.080
 WSA  N7   C5    aromatic  1.374  0.020  1.374
 WSA  C5   C6    aromatic  1.409  0.020  1.409
 WSA  C5   C4    aromatic  1.386  0.020  1.386
 WSA  C4   N3    aromatic  1.329  0.020  1.329
 WSA  N3   C2    aromatic  1.322  0.020  1.322
 WSA  C2   N1    aromatic  1.329  0.020  1.329
 WSA  C2   H2    single    0.930  0.020  1.080
 WSA  N1   C6    aromatic  1.339  0.020  1.339
 WSA  C6   N6    single    1.333  0.020  1.333
 WSA  N6   HN61  single    0.860  0.020  1.020
 WSA  N6   HN62  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
 WSA  CG    CD2  CE2   107.07  3.000
 WSA  CG    CD2  CE3   134.40  3.000
 WSA  CE2   CD2  CE3   118.52  3.000
 WSA  HE3   CE3  CZ3   119.95  3.000
 WSA  HE3   CE3  CD2   120.76  3.000
 WSA  CZ3   CE3  CD2   119.28  3.000
 WSA  HZ3   CZ3  CH2   119.33  3.000
 WSA  HZ3   CZ3  CE3   119.58  3.000
 WSA  CH2   CZ3  CE3   121.08  3.000
 WSA  HH2   CH2  CZ2   119.43  3.000
 WSA  HH2   CH2  CZ3   119.49  3.000
 WSA  CZ2   CH2  CZ3   121.08  3.000
 WSA  HZ2   CZ2  CE2   121.16  3.000
 WSA  HZ2   CZ2  CH2   121.21  3.000
 WSA  CE2   CZ2  CH2   117.63  3.000
 WSA  N11   CE2  CZ2   130.23  3.000
 WSA  N11   CE2  CD2   107.38  3.000
 WSA  CZ2   CE2  CD2   122.39  3.000
 WSA  HN11  N11  CD1   124.99  3.000
 WSA  HN11  N11  CE2   125.72  3.000
 WSA  CD1   N11  CE2   109.29  3.000
 WSA  HD1   CD1  CG    129.12  3.000
 WSA  HD1   CD1  N11   120.51  3.000
 WSA  CG    CD1  N11   110.37  3.000
 WSA  CB    CG   CD1   125.71  3.000
 WSA  CB    CG   CD2   128.40  3.000
 WSA  CD1   CG   CD2   105.89  3.000
 WSA  HB2   CB   HB1   106.53  3.000
 WSA  HB2   CB   CA    109.35  3.000
 WSA  HB1   CB   CA    108.86  3.000
 WSA  HB2   CB   CG    110.21  3.000
 WSA  HB1   CB   CG    109.06  3.000
 WSA  CA    CB   CG    112.63  3.000
 WSA  HA    CA   C     103.14  3.000
 WSA  HA    CA   NH3   106.68  3.000
 WSA  C     CA   NH3   109.86  3.000
 WSA  HA    CA   CB    107.63  3.000
 WSA  NH3   CA   CB    116.63  3.000
 WSA  C     CA   CB    111.85  3.000
 WSA  HH32  NH3  HH31  107.13  3.000
 WSA  HH32  NH3  CA    110.73  3.000
 WSA  HH31  NH3  CA    110.74  3.000
 WSA  NS    C    O     123.03  3.000
 WSA  O     C    CA    124.87  3.000
 WSA  NS    C    CA    112.01  3.000
 WSA  HNS   NS   S     118.66  3.000
 WSA  HNS   NS   C     115.46  3.000
 WSA  S     NS   C     124.16  3.000
 WSA  O5'   S    O2S   104.54  3.000
 WSA  O2S   S    O1S   121.50  3.000
 WSA  O5'   S    O1S   110.11  3.000
 WSA  O1S   S    NS    105.43  3.000
 WSA  O2S   S    NS    110.16  3.000
 WSA  O5'   S    NS    103.83  3.000
 WSA  C5'   O5'  S     118.77  3.000
 WSA  H5'2  C5'  H5'1  108.49  3.000
 WSA  H5'2  C5'  C4'   110.06  3.000
 WSA  H5'1  C5'  C4'   111.57  3.000
 WSA  H5'2  C5'  O5'   109.20  3.000
 WSA  H5'1  C5'  O5'   110.70  3.000
 WSA  C4'   C5'  O5'   106.80  3.000
 WSA  H4'   C4'  C3'   110.33  3.000
 WSA  H4'   C4'  O4'   108.94  3.000
 WSA  C3'   C4'  O4'   106.24  3.000
 WSA  H4'   C4'  C5'   108.96  3.000
 WSA  C3'   C4'  C5'   111.89  3.000
 WSA  O4'   C4'  C5'   110.42  3.000
 WSA  C1'   O4'  C4'   110.69  3.000
 WSA  H3'   C3'  C2'   111.95  3.000
 WSA  H3'   C3'  O3'   111.89  3.000
 WSA  C2'   C3'  O3'   111.06  3.000
 WSA  H3'   C3'  C4'   111.96  3.000
 WSA  C2'   C3'  C4'   101.13  3.000
 WSA  O3'   C3'  C4'   108.32  3.000
 WSA  HO3'  O3'  C3'   107.98  3.000
 WSA  H2'   C2'  C1'   110.31  3.000
 WSA  H2'   C2'  O2'   111.39  3.000
 WSA  C1'   C2'  O2'   109.72  3.000
 WSA  H2'   C2'  C3'   108.71  3.000
 WSA  O2'   C2'  C3'   115.05  3.000
 WSA  C1'   C2'  C3'   101.18  3.000
 WSA  HO2'  O2'  C2'   108.95  3.000
 WSA  H1'   C1'  N9    106.25  3.000
 WSA  H1'   C1'  C2'   110.15  3.000
 WSA  N9    C1'  C2'   113.96  3.000
 WSA  H1'   C1'  O4'   111.20  3.000
 WSA  N9    C1'  O4'   109.33  3.000
 WSA  C2'   C1'  O4'   106.03  3.000
 WSA  C4    N9   C8    106.20  3.000
 WSA  C8    N9   C1'   127.18  3.000
 WSA  C4    N9   C1'   126.40  3.000
 WSA  H8    C8   N7    124.61  3.000
 WSA  H8    C8   N9    121.97  3.000
 WSA  N7    C8   N9    113.42  3.000
 WSA  C5    N7   C8    104.59  3.000
 WSA  C6    C5   C4    116.17  3.000
 WSA  C4    C5   N7    110.47  3.000
 WSA  C6    C5   N7    133.35  3.000
 WSA  N3    C4   C5    126.75  3.000
 WSA  N3    C4   N9    127.94  3.000
 WSA  C5    C4   N9    105.32  3.000
 WSA  C2    N3   C4    111.62  3.000
 WSA  H2    C2   N1    115.49  3.000
 WSA  H2    C2   N3    116.19  3.000
 WSA  N1    C2   N3    128.32  3.000
 WSA  C6    N1   C2    119.45  3.000
 WSA  N6    C6   N1    118.70  3.000
 WSA  N6    C6   C5    123.61  3.000
 WSA  N1    C6   C5    117.69  3.000
 WSA  HN62  N6   HN61  117.96  3.000
 WSA  HN62  N6   C6    119.71  3.000
 WSA  HN61  N6   C6    122.30  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
 WSA  CONST_01  CH2   CZ3  CE3  CD2     0.00   0.0  0
 WSA  CONST_02  CH2   CZ2  CE2  CD2     0.00   0.0  0
 WSA  CONST_03  CD1   N11  CE2  CD2     0.00   0.0  0
 WSA  CONST_04  N11   CD1  CG   CD2     0.00   0.0  0
 WSA  CONST_05  CZ2   CE2  CD2  CE3     0.00   0.0  0
 WSA  CONST_06  N11   CE2  CD2  CE3   180.00   0.0  0
 WSA  CONST_07  CD1   CG   CD2  CE3   180.00   0.0  0
 WSA  CONST_08  CZ2   CH2  CZ3  CE3     0.00   0.0  0
 WSA  CONST_09  CE2   CD2  CE3  CZ3     0.00   0.0  0
 WSA  CONST_10  CG    CD2  CE3  CZ3   180.00   0.0  0
 WSA  CONST_11  CE2   CZ2  CH2  CZ3     0.00   0.0  0
 WSA  CONST_12  N11   CE2  CZ2  CH2   180.00   0.0  0
 WSA  CONST_13  CG    CD2  CE2  CZ2   180.00   0.0  0
 WSA  CONST_14  CD1   N11  CE2  CZ2   180.00   0.0  0
 WSA  CONST_15  CD1   CG   CD2  CE2     0.00   0.0  0
 WSA  CONST_16  CG    CD1  N11  CE2     0.00   0.0  0
 WSA  CONST_17  CG    CD2  CE2  N11     0.00   0.0  0
 WSA  CONST_18  N7    C5   C4   N9      0.00   0.0  0
 WSA  CONST_19  C6    C5   C4   N9    180.00   0.0  0
 WSA  CONST_20  C2    N3   C4   N9    180.00   0.0  0
 WSA  CONST_21  C5    N7   C8   N9      0.00   0.0  0
 WSA  CONST_22  C5    C4   N9   C8      0.00   0.0  0
 WSA  CONST_23  N3    C4   N9   C8    180.00   0.0  0
 WSA  CONST_24  C6    C5   N7   C8    180.00   0.0  0
 WSA  CONST_25  C4    C5   N7   C8      0.00   0.0  0
 WSA  CONST_26  C4    N9   C8   N7      0.00   0.0  0
 WSA  CONST_27  N1    C6   C5   N7    180.00   0.0  0
 WSA  CONST_28  N3    C4   C5   N7    180.00   0.0  0
 WSA  CONST_29  C2    N1   C6   C5      0.00   0.0  0
 WSA  CONST_30  C2    N3   C4   C5      0.00   0.0  0
 WSA  CONST_31  N1    C6   C5   C4      0.00   0.0  0
 WSA  CONST_32  N1    C2   N3   C4      0.00   0.0  0
 WSA  CONST_33  C6    C5   C4   N3      0.00   0.0  0
 WSA  CONST_34  C6    N1   C2   N3      0.00   0.0  0
 WSA  CONST_35  C5    C4   N9   C1'   180.00   0.0  0
 WSA  CONST_36  N3    C4   N9   C1'     0.00   0.0  0
 WSA  CONST_37  N7    C8   N9   C1'   180.00   0.0  0
 WSA  CONST_38  CB    CG   CD2  CE3     0.00   0.0  0
 WSA  CONST_39  CB    CG   CD2  CE2   180.00   0.0  0
 WSA  CONST_40  CB    CG   CD1  N11   180.00   0.0  0
 WSA  CONST_41  N6    C6   C5   N7      0.00   0.0  0
 WSA  CONST_42  N6    C6   C5   C4    180.00   0.0  0
 WSA  CONST_43  N6    C6   N1   C2    180.00   0.0  0
 WSA  CONST_44  HZ3   CZ3  CE3  CD2   180.00   0.0  0
 WSA  CONST_45  HZ2   CZ2  CE2  CD2   180.00   0.0  0
 WSA  CONST_46  HN11  N11  CE2  CD2   180.00   0.0  0
 WSA  CONST_47  HD1   CD1  CG   CD2   180.00   0.0  0
 WSA  CONST_48  HH2   CH2  CZ3  CE3   180.00   0.0  0
 WSA  CONST_49  HE3   CE3  CZ3  CH2   180.00   0.0  0
 WSA  CONST_50  H8    C8   N9   C1'     0.00   0.0  0
 WSA  CONST_51  H2    C2   N3   C4    180.00   0.0  0
 WSA  CONST_52  HN61  N6   C6   C5      0.00   0.0  0
 WSA  CONST_53  HN62  N6   C6   C5    180.00   0.0  0
 WSA  CONST_56  HNS   NS   C    CA      0.00   0.0  0
 WSA  Var_01    CA    CB   CG   CD2    81.91  30.0  2
 WSA  Var_02    C4'   C5'  O5'  S    -161.33  30.0  3
 WSA  Var_03    O5'   S    NS   C      75.29  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
 WSA  chir_01  CA   CB   C    NH3  negativ
 WSA  chir_02  C4'  O4'  C5'  C3'  positiv
 WSA  chir_03  C3'  O3'  C4'  C2'  positiv
 WSA  chir_04  C2'  O2'  C3'  C1'  positiv
 WSA  chir_05  C1'  O4'  N9   C2'  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
 WSA  plan-1  CD2   0.020
 WSA  plan-1  CE3   0.020
 WSA  plan-1  CZ3   0.020
 WSA  plan-1  CH2   0.020
 WSA  plan-1  CZ2   0.020
 WSA  plan-1  CE2   0.020
 WSA  plan-1  N11   0.020
 WSA  plan-1  CD1   0.020
 WSA  plan-1  CG    0.020
 WSA  plan-1  CB    0.020
 WSA  plan-1  HE3   0.020
 WSA  plan-1  HZ3   0.020
 WSA  plan-1  HH2   0.020
 WSA  plan-1  HZ2   0.020
 WSA  plan-1  HN11  0.020
 WSA  plan-1  HD1   0.020
 WSA  plan-2  C1'   0.020
 WSA  plan-2  N9    0.020
 WSA  plan-2  C8    0.020
 WSA  plan-2  N7    0.020
 WSA  plan-2  C5    0.020
 WSA  plan-2  C4    0.020
 WSA  plan-2  N3    0.020
 WSA  plan-2  C2    0.020
 WSA  plan-2  N1    0.020
 WSA  plan-2  C6    0.020
 WSA  plan-2  N6    0.020
 WSA  plan-2  H8    0.020
 WSA  plan-2  H2    0.020
 WSA  plan-3  C6    0.020
 WSA  plan-3  N6    0.020
 WSA  plan-3  HN61  0.020
 WSA  plan-3  HN62  0.020
 WSA  plan-4  CA    0.020
 WSA  plan-4  C     0.020
 WSA  plan-4  O     0.020
 WSA  plan-4  NS    0.020
 WSA  plan-4  S     0.020
 WSA  plan-4  HNS   0.020

