# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:35:28 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4cc(CO)cc(N)c34
#
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
 RRB  RRB  '[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate'  ligand  64  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RRB
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
 RRB  C1   C  CR16  0  -0.384  -29.3285   9.6745   -4.6291
 RRB  C2   C  CR6   0   0.061  -28.3041  10.1860   -5.4455
 RRB  C3   C  CR16  0  -0.409  -27.9906   9.5705   -6.6398
 RRB  C4   C  CR56  0   0.126  -28.6891   8.4082   -6.9771
 RRB  C5   C  CR56  0   0.300  -29.6786   7.8848   -6.1341
 RRB  C6   C  CR6   0   0.266  -30.0524   8.5317   -4.9428
 RRB  N6   N  NH2   0  -0.871  -31.0472   8.0404   -4.1041
 RRB  N    N  NH2   0  -0.793  -35.2294   2.5457  -13.9553
 RRB  CA   C  CH1   0  -0.202  -34.8673   2.6812  -12.5676
 RRB  C    C  C     0   0.578  -33.3739   2.9338  -12.4580
 RRB  O    O  O     0  -0.405  -32.5561   2.6287  -13.2868
 RRB  CB   C  CH2   0  -0.513  -35.1746   1.3772  -11.8018
 RRB  C04  C  CR6   0   0.086  -36.6411   1.0493  -11.8153
 RRB  C05  C  CR16  0  -0.284  -37.5183   1.6694  -10.9294
 RRB  C06  C  CR16  0  -0.369  -38.8770   1.3963  -10.9468
 RRB  C07  C  CR6   0   0.342  -39.3919   0.4851  -11.8665
 RRB  C09  C  CR16  0  -0.325  -38.5295  -0.1435  -12.7606
 RRB  C1'  C  CH1   0   0.191  -31.0969   5.7803   -6.3199
 RRB  C10  C  CR16  0  -0.295  -37.1732   0.1410  -12.7277
 RRB  C2'  C  CH1   0  -0.001  -32.4770   5.9850   -6.9542
 RRB  C2M  C  CH2   0  -0.218  -27.5531  11.4101   -5.0007
 RRB  C3'  C  CH1   0  -0.048  -33.0752   4.5884   -6.8270
 RRB  C4'  C  CH1   0  -0.024  -31.8340   3.6994   -7.0309
 RRB  C5'  C  CH2   0  -0.220  -31.6587   3.1142   -8.4107
 RRB  C8   C  CR15  0   0.107  -29.3977   6.6439   -7.9242
 RRB  N3S  N  NC1   0  -0.838  -33.0177   3.5135  -11.2498
 RRB  N7   N  NR5   0  -0.547  -30.1061   6.7312   -6.7674
 RRB  N9   N  N     0  -0.471  -28.5446   7.6113   -8.0870
 RRB  O08  O  OH1   0  -0.633  -40.7028   0.1759  -11.9295
 RRB  O1S  O  OS    0  -0.602  -31.0651   5.1585  -11.4946
 RRB  O2'  O  OH1   0  -0.653  -33.2154   6.9792   -6.3083
 RRB  O2S  O  OS    0  -0.615  -30.6218   2.7292  -11.1061
 RRB  O3'  O  OH1   0  -0.663  -33.5954   4.4654   -5.5315
 RRB  O4'  O  O2    0  -0.494  -30.6980   4.4943   -6.6977
 RRB  O5'  O  OC2   0  -0.585  -31.6046   4.2066   -9.3550
 RRB  OM2  O  OH1   0  -0.669  -28.4688  12.4214   -4.6383
 RRB  S    S  S     0   1.629  -31.4302   3.9013  -10.9017
 RRB  H1   H  HCR6  0   0.249  -29.5832  10.1990   -3.7150
 RRB  H2   H  HCR6  0   0.245  -27.2292   9.9685   -7.2989
 RRB  H3   H  HNH2  0   0.379  -31.2493   8.6651   -3.3370
 RRB  H4   H  HNH2  0   0.372  -31.9097   7.8070   -4.5785
 RRB  H6   H  HNH2  0   0.358  -35.1280   3.4324  -14.4326
 RRB  H8   H  HCH1  0   0.260  -35.3896   3.5021  -12.0513
 RRB  H9   H  HCH2  0   0.267  -34.6029   0.5647  -12.2562
 RRB  H10  H  HCH2  0   0.263  -34.8268   1.4785  -10.7715
 RRB  H11  H  HCR6  0   0.252  -37.1361   2.3781  -10.2035
 RRB  H12  H  HCR6  0   0.271  -39.5348   1.8901  -10.2403
 RRB  H13  H  HCR6  0   0.263  -38.9215  -0.8563  -13.4758
 RRB  H14  H  HCH1  0   0.265  -31.1610   5.8667   -5.2314
 RRB  H15  H  HCR6  0   0.256  -36.5150  -0.3620  -13.4262
 RRB  H16  H  HCH1  0   0.267  -32.3437   6.2130   -8.0165
 RRB  H17  H  HCH2  0   0.213  -26.9088  11.1460   -4.1526
 RRB  H18  H  HCH2  0   0.210  -26.8872  11.7368   -5.8095
 RRB  H19  H  HCH1  0   0.256  -33.8403   4.3946   -7.5885
 RRB  H20  H  HCH1  0   0.284  -31.8829   2.8388   -6.3541
 RRB  H21  H  HCH2  0   0.271  -32.4994   2.4538   -8.6353
 RRB  H22  H  HCH2  0   0.290  -30.7344   2.5383   -8.4617
 RRB  H23  H  HCR5  0   0.282  -29.5381   5.8293   -8.6175
 RRB  H24  H  HNC1  0   0.449  -33.7223   4.0353  -10.7392
 RRB  H25  H  HOH1  0   0.474  -41.1935   0.6511  -11.2499
 RRB  H26  H  HOH1  0   0.471  -33.2796   7.7443   -6.8861
 RRB  H27  H  HOH1  0   0.461  -34.0158   3.6034   -5.4513
 RRB  H28  H  HOH1  0   0.456  -27.9863  13.0995   -4.1567
 RRB  H5   H  HNH2  0   0.363  -36.2114   2.3076  -14.0171

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
 RRB  N    CA   single    1.441  0.020  1.441
 RRB  O    C    double    1.204  0.020  1.204
 RRB  C10  C09  aromatic  1.386  0.020  1.386
 RRB  C10  C04  aromatic  1.393  0.020  1.393
 RRB  C09  C07  aromatic  1.392  0.020  1.392
 RRB  C    CA   single    1.519  0.020  1.519
 RRB  C    N3S  single    1.387  0.020  1.387
 RRB  CA   CB   single    1.543  0.020  1.543
 RRB  O1S  S    double    1.437  0.020  1.437
 RRB  CB   C04  single    1.503  0.020  1.503
 RRB  C04  C05  aromatic  1.392  0.020  1.392
 RRB  C07  O08  single    1.348  0.020  1.348
 RRB  C07  C06  aromatic  1.393  0.020  1.393
 RRB  O2S  S    double    1.438  0.020  1.438
 RRB  N3S  S    single    1.671  0.020  1.671
 RRB  S    O5'  single    1.586  0.020  1.586
 RRB  C05  C06  aromatic  1.386  0.020  1.386
 RRB  O5'  C5'  single    1.445  0.020  1.445
 RRB  C5'  C4'  single    1.509  0.020  1.509
 RRB  C8   N9   aromatic  1.300  0.020  1.300
 RRB  C8   N7   aromatic  1.359  0.020  1.359
 RRB  N9   C4   aromatic  1.374  0.020  1.374
 RRB  C2'  C3'  single    1.525  0.020  1.525
 RRB  C2'  O2'  single    1.397  0.020  1.397
 RRB  C2'  C1'  single    1.533  0.020  1.533
 RRB  C3'  C4'  single    1.540  0.020  1.540
 RRB  C3'  O3'  single    1.402  0.020  1.402
 RRB  C4'  O4'  single    1.426  0.020  1.426
 RRB  N7   C1'  single    1.444  0.020  1.444
 RRB  N7   C5   aromatic  1.384  0.020  1.384
 RRB  O4'  C1'  single    1.398  0.020  1.398
 RRB  C4   C3   aromatic  1.397  0.020  1.397
 RRB  C4   C5   aromatic  1.401  0.020  1.401
 RRB  C3   C2   aromatic  1.380  0.020  1.380
 RRB  C5   C6   aromatic  1.406  0.020  1.406
 RRB  C2   C1   aromatic  1.406  0.020  1.406
 RRB  C2   C2M  single    1.503  0.020  1.503
 RRB  C6   C1   aromatic  1.389  0.020  1.389
 RRB  C6   N6   single    1.391  0.020  1.391
 RRB  OM2  C2M  single    1.412  0.020  1.412
 RRB  C1   H1   single    0.930  0.020  1.080
 RRB  C3   H2   single    0.930  0.020  1.080
 RRB  N6   H3   single    0.890  0.020  1.040
 RRB  N6   H4   single    0.890  0.020  1.040
 RRB  N    H5   single    0.890  0.020  1.040
 RRB  N    H6   single    0.890  0.020  1.040
 RRB  CA   H8   single    0.970  0.020  1.090
 RRB  CB   H9   single    0.970  0.020  1.090
 RRB  CB   H10  single    0.970  0.020  1.090
 RRB  C05  H11  single    0.930  0.020  1.080
 RRB  C06  H12  single    0.930  0.020  1.080
 RRB  C09  H13  single    0.930  0.020  1.080
 RRB  C1'  H14  single    0.970  0.020  1.090
 RRB  C10  H15  single    0.930  0.020  1.080
 RRB  C2'  H16  single    0.970  0.020  1.090
 RRB  C2M  H17  single    0.970  0.020  1.090
 RRB  C2M  H18  single    0.970  0.020  1.090
 RRB  C3'  H19  single    0.970  0.020  1.090
 RRB  C4'  H20  single    0.970  0.020  1.090
 RRB  C5'  H21  single    0.970  0.020  1.090
 RRB  C5'  H22  single    0.970  0.020  1.090
 RRB  C8   H23  single    0.930  0.020  1.080
 RRB  N3S  H24  single    0.890  0.020  1.040
 RRB  O08  H25  single    0.850  0.020  0.980
 RRB  O2'  H26  single    0.850  0.020  0.980
 RRB  O3'  H27  single    0.850  0.020  0.980
 RRB  OM2  H28  single    0.850  0.020  0.980

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
 RRB  H1   C1   C6   117.78  3.000
 RRB  H1   C1   C2   118.99  3.000
 RRB  C6   C1   C2   123.23  3.000
 RRB  C2M  C2   C3   120.39  3.000
 RRB  C2M  C2   C1   119.23  3.000
 RRB  C3   C2   C1   120.38  3.000
 RRB  H2   C3   C4   120.68  3.000
 RRB  H2   C3   C2   121.51  3.000
 RRB  C4   C3   C2   117.80  3.000
 RRB  N9   C4   C5   110.10  3.000
 RRB  C5   C4   C3   121.23  3.000
 RRB  N9   C4   C3   128.67  3.000
 RRB  N7   C5   C6   133.56  3.000
 RRB  C6   C5   C4   121.70  3.000
 RRB  N7   C5   C4   104.73  3.000
 RRB  N6   C6   C5   122.58  3.000
 RRB  N6   C6   C1   121.82  3.000
 RRB  C5   C6   C1   115.56  3.000
 RRB  H4   N6   H3   109.17  3.000
 RRB  H4   N6   C6   114.11  3.000
 RRB  H3   N6   C6   112.50  3.000
 RRB  H6   N    H5   105.93  3.000
 RRB  H6   N    CA   110.29  3.000
 RRB  H5   N    CA   108.95  3.000
 RRB  H8   CA   CB   107.62  3.000
 RRB  H8   CA   C    107.97  3.000
 RRB  CB   CA   C    107.49  3.000
 RRB  H8   CA   N    113.73  3.000
 RRB  CB   CA   N    110.40  3.000
 RRB  C    CA   N    109.41  3.000
 RRB  N3S  C    O    122.10  3.000
 RRB  N3S  C    CA   112.65  3.000
 RRB  O    C    CA   125.19  3.000
 RRB  H10  CB   H9   107.14  3.000
 RRB  H10  CB   C04  109.85  3.000
 RRB  H9   CB   C04  110.16  3.000
 RRB  H10  CB   CA   109.05  3.000
 RRB  H9   CB   CA   108.53  3.000
 RRB  C04  CB   CA   111.98  3.000
 RRB  C10  C04  C05  117.80  3.000
 RRB  C05  C04  CB   120.79  3.000
 RRB  C10  C04  CB   121.39  3.000
 RRB  H11  C05  C06  118.87  3.000
 RRB  H11  C05  C04  119.67  3.000
 RRB  C06  C05  C04  121.46  3.000
 RRB  H12  C06  C07  120.25  3.000
 RRB  H12  C06  C05  119.79  3.000
 RRB  C07  C06  C05  119.96  3.000
 RRB  O08  C07  C09  117.95  3.000
 RRB  O08  C07  C06  122.69  3.000
 RRB  C09  C07  C06  119.36  3.000
 RRB  H13  C09  C10  120.32  3.000
 RRB  H13  C09  C07  119.80  3.000
 RRB  C10  C09  C07  119.88  3.000
 RRB  H14  C1'  O4'  111.00  3.000
 RRB  H14  C1'  N7   107.25  3.000
 RRB  O4'  C1'  N7   109.03  3.000
 RRB  H14  C1'  C2'  110.40  3.000
 RRB  O4'  C1'  C2'  105.54  3.000
 RRB  N7   C1'  C2'  113.67  3.000
 RRB  H15  C10  C09  118.93  3.000
 RRB  H15  C10  C04  119.53  3.000
 RRB  C09  C10  C04  121.54  3.000
 RRB  H16  C2'  O2'  111.40  3.000
 RRB  H16  C2'  C3'  108.64  3.000
 RRB  O2'  C2'  C3'  113.95  3.000
 RRB  H16  C2'  C1'  108.65  3.000
 RRB  O2'  C2'  C1'  112.32  3.000
 RRB  C3'  C2'  C1'  101.33  3.000
 RRB  H18  C2M  H17  106.55  3.000
 RRB  H18  C2M  OM2  111.69  3.000
 RRB  H17  C2M  OM2  110.78  3.000
 RRB  H18  C2M  C2   109.12  3.000
 RRB  H17  C2M  C2   109.03  3.000
 RRB  OM2  C2M  C2   109.59  3.000
 RRB  H19  C3'  O3'  111.55  3.000
 RRB  H19  C3'  C4'  111.61  3.000
 RRB  O3'  C3'  C4'  111.76  3.000
 RRB  H19  C3'  C2'  112.19  3.000
 RRB  O3'  C3'  C2'  107.65  3.000
 RRB  C4'  C3'  C2'  101.63  3.000
 RRB  H20  C4'  O4'  109.21  3.000
 RRB  H20  C4'  C5'  105.39  3.000
 RRB  O4'  C4'  C5'  109.71  3.000
 RRB  H20  C4'  C3'  109.61  3.000
 RRB  O4'  C4'  C3'  106.81  3.000
 RRB  C5'  C4'  C3'  116.00  3.000
 RRB  H22  C5'  H21  108.87  3.000
 RRB  H22  C5'  O5'  109.70  3.000
 RRB  H21  C5'  O5'  110.58  3.000
 RRB  H22  C5'  C4'  110.25  3.000
 RRB  H21  C5'  C4'  109.45  3.000
 RRB  O5'  C5'  C4'  107.98  3.000
 RRB  H23  C8   N9   124.53  3.000
 RRB  H23  C8   N7   121.84  3.000
 RRB  N9   C8   N7   113.63  3.000
 RRB  H24  N3S  S    115.82  3.000
 RRB  H24  N3S  C    118.37  3.000
 RRB  S    N3S  C    121.51  3.000
 RRB  C8   N7   C1'  125.38  3.000
 RRB  C1'  N7   C5   128.25  3.000
 RRB  C8   N7   C5   106.38  3.000
 RRB  C8   N9   C4   105.15  3.000
 RRB  H25  O08  C07  110.43  3.000
 RRB  H26  O2'  C2'  108.91  3.000
 RRB  H27  O3'  C3'  108.53  3.000
 RRB  C4'  O4'  C1'  110.40  3.000
 RRB  S    O5'  C5'  119.72  3.000
 RRB  H28  OM2  C2M  107.96  3.000
 RRB  O5'  S    O2S  110.93  3.000
 RRB  O5'  S    O1S  105.18  3.000
 RRB  O2S  S    O1S  120.76  3.000
 RRB  O5'  S    N3S   98.24  3.000
 RRB  O2S  S    N3S  108.37  3.000
 RRB  O1S  S    N3S  111.01  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
 RRB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 RRB  CONST_02  N7   C5   C6   C1   180.00   0.0  0
 RRB  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 RRB  CONST_04  N9   C4   C3   C2   180.00   0.0  0
 RRB  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 RRB  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 RRB  CONST_07  C8   N9   C4   C3   180.00   0.0  0
 RRB  CONST_08  N7   C5   C4   C3   180.00   0.0  0
 RRB  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 RRB  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 RRB  CONST_11  N7   C8   N9   C4     0.00   0.0  0
 RRB  CONST_12  C8   N7   C5   C4     0.00   0.0  0
 RRB  CONST_13  N9   C8   N7   C5     0.00   0.0  0
 RRB  CONST_14  C8   N9   C4   C5     0.00   0.0  0
 RRB  CONST_15  C8   N7   C5   C6   180.00   0.0  0
 RRB  CONST_16  N9   C4   C5   C6   180.00   0.0  0
 RRB  CONST_17  C07  C09  C10  C04    0.00   0.0  0
 RRB  CONST_18  C07  C06  C05  C04    0.00   0.0  0
 RRB  CONST_19  C09  C10  C04  C05    0.00   0.0  0
 RRB  CONST_20  C09  C07  C06  C05    0.00   0.0  0
 RRB  CONST_21  C10  C09  C07  C06    0.00   0.0  0
 RRB  CONST_22  C10  C04  C05  C06    0.00   0.0  0
 RRB  CONST_23  N9   C4   C5   N7     0.00   0.0  0
 RRB  CONST_24  C1'  N7   C5   C4   180.00   0.0  0
 RRB  CONST_25  C1'  N7   C5   C6     0.00   0.0  0
 RRB  CONST_26  N9   C8   N7   C1'  180.00   0.0  0
 RRB  CONST_27  N6   C6   C1   C2   180.00   0.0  0
 RRB  CONST_28  C2M  C2   C3   C4   180.00   0.0  0
 RRB  CONST_29  N6   C6   C5   C4   180.00   0.0  0
 RRB  CONST_30  C2M  C2   C1   C6   180.00   0.0  0
 RRB  CONST_31  N7   C5   C6   N6     0.00   0.0  0
 RRB  CONST_32  C09  C10  C04  CB   180.00   0.0  0
 RRB  CONST_33  C06  C05  C04  CB   180.00   0.0  0
 RRB  CONST_34  O08  C07  C06  C05  180.00   0.0  0
 RRB  CONST_35  O08  C07  C09  C10  180.00   0.0  0
 RRB  CONST_36  H2   C3   C2   C1   180.00   0.0  0
 RRB  CONST_37  H1   C1   C2   C3   180.00   0.0  0
 RRB  CONST_38  H23  C8   N9   C4   180.00   0.0  0
 RRB  CONST_39  H13  C09  C10  C04  180.00   0.0  0
 RRB  CONST_40  H12  C06  C05  C04  180.00   0.0  0
 RRB  CONST_41  H15  C10  C04  C05  180.00   0.0  0
 RRB  CONST_42  H11  C05  C06  C07  180.00   0.0  0
 RRB  CONST_43  H3   N6   C6   C1     0.00   0.0  0
 RRB  CONST_45  S    N3S  C    CA   180.00   0.0  0
 RRB  CONST_46  S    N3S  C    O      0.00   0.0  0
 RRB  Var_01    OM2  C2M  C2   C1   -50.34  30.0  2
 RRB  Var_02    C10  C04  CB   CA    97.78  30.0  2
 RRB  Var_03    O1S  S    N3S  C     81.63  30.0  3
 RRB  Var_04    H21  C5'  O5'  S    -60.00  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
 RRB  chir_01  CA   N    C    CB   positiv
 RRB  chir_02  C1'  C2'  N7   O4'  positiv
 RRB  chir_03  C2'  O2'  C3'  C1'  positiv
 RRB  chir_04  C3'  O3'  C4'  C2'  positiv
 RRB  chir_05  C4'  O4'  C3'  C5'  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
 RRB  plan-1  CB   0.020
 RRB  plan-1  C04  0.020
 RRB  plan-1  C05  0.020
 RRB  plan-1  C06  0.020
 RRB  plan-1  C07  0.020
 RRB  plan-1  C09  0.020
 RRB  plan-1  C10  0.020
 RRB  plan-1  O08  0.020
 RRB  plan-1  H11  0.020
 RRB  plan-1  H12  0.020
 RRB  plan-1  H13  0.020
 RRB  plan-1  H15  0.020
 RRB  plan-2  C1   0.020
 RRB  plan-2  C2   0.020
 RRB  plan-2  C3   0.020
 RRB  plan-2  C4   0.020
 RRB  plan-2  C5   0.020
 RRB  plan-2  C6   0.020
 RRB  plan-2  N6   0.020
 RRB  plan-2  C1'  0.020
 RRB  plan-2  C2M  0.020
 RRB  plan-2  C8   0.020
 RRB  plan-2  N7   0.020
 RRB  plan-2  N9   0.020
 RRB  plan-2  H1   0.020
 RRB  plan-2  H2   0.020
 RRB  plan-2  H23  0.020
 RRB  plan-3  C6   0.020
 RRB  plan-3  N6   0.020
 RRB  plan-3  H3   0.020
 RRB  plan-3  H4   0.020
 RRB  plan-4  CA   0.020
 RRB  plan-4  C    0.020
 RRB  plan-4  O    0.020
 RRB  plan-4  N3S  0.020
 RRB  plan-4  S    0.020
 RRB  plan-4  H24  0.020

