# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 13:30:55 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O
#
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
 C1B  C1B  '(2R)-2-{5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5'-[(carbamoylamino)methyl]-2',6-dihydroxybiphenyl-3-yl}butanedioic acid'  ligand  61  39  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1B
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
 C1B  C1    C  CR6    0   0.020   -7.8471   5.6069  13.1193
 C1B  C2    C  CR16   0  -0.300   -7.8522   4.2140  13.3326
 C1B  C3    C  CR16   0  -0.330   -8.8742   3.4069  12.8707
 C1B  C4    C  CR56   0   0.133   -9.9249   4.0065  12.1780
 C1B  C5    C  CR56   0   0.368   -9.9120   5.3980  11.9772
 C1B  C6    C  CR16   0  -0.344   -8.8887   6.2142  12.4291
 C1B  C7    C  C      0   0.334   -6.7222   6.4549  13.6023
 C1B  N1    N  N      0  -0.654   -6.4475   7.5314  12.9697
 C1B  N2    N  NH2    0  -0.822   -6.0384   5.9615  14.6783
 C1B  N3    N  N      0  -0.462  -11.0460   3.4572  11.6141
 C1B  N4    N  NR15   0  -0.703  -11.0599   5.6527  11.2809
 C1B  C8    C  CR5    0   0.457  -11.6962   4.4630  11.0853
 C1B  C1'   C  C      0  -0.091  -12.9844   4.4213  10.3903
 C1B  C2'   C  C1     0  -0.361  -13.9241   5.4119  10.6797
 C1B  C3'   C  C      0   0.167  -15.1484   5.4748  10.0320
 C1B  CVX   C  CH1    0  -0.427  -16.1310   6.5943  10.2843
 C1B  CWX   C  C      0   0.440  -17.5855   6.0544  10.2677
 C1B  OXX   O  O      0  -0.610  -17.8301   5.1457  11.0989
 C1B  OYX   O  OC    -1  -0.577  -18.3893   6.5351   9.4524
 C1B  C6X   C  CH2    0  -0.528  -15.8799   7.7450   9.3094
 C1B  C7X   C  C      0   0.403  -14.4945   8.4017   9.4598
 C1B  O8X   O  OC    -1  -0.614  -14.1301   8.6817  10.6238
 C1B  O9X   O  O      0  -0.612  -13.8570   8.6359   8.4131
 C1B  C4'   C  C1     0  -0.356  -15.4101   4.4916   9.0888
 C1B  C5'   C  C      0  -0.011  -14.5254   3.4514   8.8040
 C1B  C6'   C  C      0   0.260  -13.2757   3.4328   9.4401
 C1B  O6'   O  OH1    0  -0.632  -12.3558   2.4825   9.1954
 C1B  C1B   C  CR6    0   0.013  -15.0308   2.3745   7.9200
 C1B  C2B   C  CR6    0   0.289  -14.3632   1.8655   6.8078
 C1B  C3B   C  CR16   0  -0.344  -14.9923   0.9483   5.9717
 C1B  C4B   C  CR16   0  -0.295  -16.2946   0.5479   6.2261
 C1B  C5B   C  CR6    0   0.083  -16.9833   1.0233   7.3389
 C1B  C51   C  CH2    0  -0.333  -18.4263   0.6262   7.5896
 C1B  N52   N  NH1    0  -0.644  -18.9637   1.0806   8.8465
 C1B  C53   C  C      0   0.615  -19.2119   2.4102   9.0671
 C1B  O54   O  O      0  -0.518  -19.3107   3.2148   8.1483
 C1B  N55   N  NH2    0  -0.862  -19.3788   2.7634  10.3760
 C1B  C6B   C  CR16   0  -0.346  -16.3188   1.9036   8.1744
 C1B  O2B   O  OH1    0  -0.659  -13.1006   2.3107   6.5785
 C1B  H2    H  HCR6   0   0.252   -7.0224   3.7501  13.8494
 C1B  H3    H  HCR6   0   0.253   -8.8536   2.3372  13.0342
 C1B  H6    H  HCR6   0   0.262   -8.8934   7.2828  12.2625
 C1B  HN1   H  H      0   0.321   -5.6891   8.0382  13.4189
 C1B  HN21  H  HNH2   0   0.389   -5.3637   6.5703  15.1141
 C1B  HN22  H  HNH2   0   0.392   -6.5312   5.3752  15.3320
 C1B  HN4   H  HNR5   0   0.419  -11.3604   6.5482  10.9261
 C1B  H2'   H  H      0   0.247  -13.6935   6.1613  11.4264
 C1B  H31'  H  HCH1   0   0.227  -15.9439   6.9693  11.2956
 C1B  H421  H  HCH2   0   0.215  -16.6370   8.5177   9.4819
 C1B  H422  H  HCH2   0   0.191  -16.0241   7.3979   8.2837
 C1B  H4'   H  H      0   0.251  -16.3500   4.5132   8.5488
 C1B  H6'   H  HOH1   0   0.481  -12.4058   2.2166   8.2612
 C1B  H3B   H  HCR6   0   0.272  -14.4692   0.5622   5.1040
 C1B  H4B   H  HCR6   0   0.254  -16.7728  -0.1470   5.5454
 C1B  H511  H  HCH2   0   0.263  -18.5223  -0.4602   7.5622
 C1B  H512  H  HCH2   0   0.258  -19.0461   1.0037   6.7745
 C1B  H52   H  HNH1   0   0.390  -18.7265   0.5147   9.6463
 C1B  H551  H  HNH2   0   0.399  -19.0865   3.7159  10.6057
 C1B  H552  H  HNH2   0   0.375  -19.0856   2.0988  11.0757
 C1B  H6B   H  HCR6   0   0.257  -16.7941   2.2574   9.0780
 C1B  H2B   H  HOH1   0   0.487  -12.6986   1.8526   5.8300

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
 C1B  C1   C2    aromatic  1.409  0.020  1.409
 C1B  C1   C6    aromatic  1.389  0.020  1.389
 C1B  C1   C7    single    1.489  0.020  1.489
 C1B  C2   C3    aromatic  1.382  0.020  1.382
 C1B  C2   H2    single    0.930  0.020  1.080
 C1B  C3   C4    aromatic  1.394  0.020  1.394
 C1B  C3   H3    single    0.930  0.020  1.080
 C1B  C4   C5    aromatic  1.406  0.020  1.406
 C1B  C4   N3    aromatic  1.370  0.020  1.370
 C1B  C5   C6    aromatic  1.385  0.020  1.385
 C1B  C5   N4    aromatic  1.366  0.020  1.366
 C1B  C6   H6    single    0.930  0.020  1.080
 C1B  C7   N1    double    1.278  0.020  1.278
 C1B  C7   N2    single    1.367  0.020  1.367
 C1B  N1   HN1   single    0.890  0.020  1.040
 C1B  N2   HN21  single    0.890  0.020  1.040
 C1B  N2   HN22  single    0.890  0.020  1.040
 C1B  N3   C8    aromatic  1.309  0.020  1.309
 C1B  N4   C8    aromatic  1.363  0.020  1.363
 C1B  N4   HN4   single    0.860  0.020  1.020
 C1B  C8   C1'   single    1.464  0.020  1.464
 C1B  C1'  C2'   aromatic  1.396  0.020  1.396
 C1B  C1'  C6'   aromatic  1.402  0.020  1.402
 C1B  C2'  C3'   aromatic  1.387  0.020  1.387
 C1B  C2'  H2'   single    0.930  0.020  1.080
 C1B  C3'  CVX   single    1.511  0.020  1.511
 C1B  C3'  C4'   aromatic  1.387  0.020  1.387
 C1B  CVX  CWX   single    1.552  0.020  1.552
 C1B  CVX  C6X   single    1.529  0.020  1.529
 C1B  CVX  H31'  single    0.970  0.020  1.090
 C1B  CWX  OXX   deloc     1.256  0.020  1.256
 C1B  CWX  OYX   deloc     1.242  0.020  1.242
 C1B  C6X  C7X   single    1.540  0.020  1.540
 C1B  C6X  H421  single    0.970  0.020  1.090
 C1B  C6X  H422  single    0.970  0.020  1.090
 C1B  C7X  O8X   deloc     1.251  0.020  1.251
 C1B  C7X  O9X   deloc     1.248  0.020  1.248
 C1B  C4'  C5'   aromatic  1.395  0.020  1.395
 C1B  C4'  H4'   single    0.930  0.020  1.080
 C1B  C5'  C6'   aromatic  1.402  0.020  1.402
 C1B  C5'  C1B   single    1.482  0.020  1.482
 C1B  C6'  O6'   single    1.345  0.020  1.345
 C1B  O6'  H6'   single    0.850  0.020  0.980
 C1B  C1B  C2B   aromatic  1.393  0.020  1.393
 C1B  C1B  C6B   aromatic  1.395  0.020  1.395
 C1B  C2B  C3B   aromatic  1.391  0.020  1.391
 C1B  C2B  O2B   single    1.358  0.020  1.358
 C1B  C3B  C4B   aromatic  1.386  0.020  1.386
 C1B  C3B  H3B   single    0.930  0.020  1.080
 C1B  C4B  C5B   aromatic  1.392  0.020  1.392
 C1B  C4B  H4B   single    0.930  0.020  1.080
 C1B  C5B  C51   single    1.518  0.020  1.518
 C1B  C5B  C6B   aromatic  1.384  0.020  1.384
 C1B  C51  N52   single    1.441  0.020  1.441
 C1B  C51  H511  single    0.970  0.020  1.090
 C1B  C51  H512  single    0.970  0.020  1.090
 C1B  N52  C53   single    1.370  0.020  1.370
 C1B  N52  H52   single    0.890  0.020  1.040
 C1B  C53  O54   double    1.225  0.020  1.225
 C1B  C53  N55   single    1.366  0.020  1.366
 C1B  N55  H551  single    0.890  0.020  1.040
 C1B  N55  H552  single    0.890  0.020  1.040
 C1B  C6B  H6B   single    0.930  0.020  1.080
 C1B  O2B  H2B   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
 C1B  C7    C1   C6    118.59  3.000
 C1B  C7    C1   C2    121.10  3.000
 C1B  C6    C1   C2    120.30  3.000
 C1B  H2    C2   C3    118.45  3.000
 C1B  H2    C2   C1    119.56  3.000
 C1B  C3    C2   C1    121.97  3.000
 C1B  H3    C3   C4    120.97  3.000
 C1B  H3    C3   C2    120.84  3.000
 C1B  C4    C3   C2    118.19  3.000
 C1B  N3    C4   C5    110.22  3.000
 C1B  N3    C4   C3    130.46  3.000
 C1B  C5    C4   C3    119.33  3.000
 C1B  N4    C5   C6    132.62  3.000
 C1B  N4    C5   C4    104.45  3.000
 C1B  C6    C5   C4    122.92  3.000
 C1B  H6    C6   C5    121.93  3.000
 C1B  H6    C6   C1    120.78  3.000
 C1B  C5    C6   C1    117.29  3.000
 C1B  N2    C7   N1    125.86  3.000
 C1B  N2    C7   C1    115.32  3.000
 C1B  N1    C7   C1    118.77  3.000
 C1B  HN1   N1   C7    111.18  3.000
 C1B  HN22  N2   HN21  113.49  3.000
 C1B  HN22  N2   C7    118.45  3.000
 C1B  HN21  N2   C7    117.21  3.000
 C1B  C8    N3   C4    105.34  3.000
 C1B  HN4   N4   C8    125.80  3.000
 C1B  HN4   N4   C5    126.50  3.000
 C1B  C8    N4   C5    107.61  3.000
 C1B  C1'   C8   N4    120.24  3.000
 C1B  C1'   C8   N3    127.35  3.000
 C1B  N4    C8   N3    112.38  3.000
 C1B  C6'   C1'  C2'   120.08  3.000
 C1B  C6'   C1'  C8    121.65  3.000
 C1B  C2'   C1'  C8    118.27  3.000
 C1B  H2'   C2'  C3'   118.61  3.000
 C1B  H2'   C2'  C1'   119.40  3.000
 C1B  C3'   C2'  C1'   121.99  3.000
 C1B  C4'   C3'  CVX   121.06  3.000
 C1B  C4'   C3'  C2'   116.88  3.000
 C1B  CVX   C3'  C2'   121.99  3.000
 C1B  H31'  CVX  C6X   107.64  3.000
 C1B  H31'  CVX  CWX   106.81  3.000
 C1B  C6X   CVX  CWX   114.14  3.000
 C1B  H31'  CVX  C3'   107.28  3.000
 C1B  C6X   CVX  C3'   110.15  3.000
 C1B  CWX   CVX  C3'   110.49  3.000
 C1B  OYX   CWX  OXX   126.07  3.000
 C1B  OYX   CWX  CVX   118.63  3.000
 C1B  OXX   CWX  CVX   115.30  3.000
 C1B  H422  C6X  H421  106.30  3.000
 C1B  H422  C6X  C7X   110.23  3.000
 C1B  H421  C6X  C7X   107.79  3.000
 C1B  H422  C6X  CVX   109.74  3.000
 C1B  H421  C6X  CVX   108.48  3.000
 C1B  C7X   C6X  CVX   113.97  3.000
 C1B  O9X   C7X  O8X   126.12  3.000
 C1B  O9X   C7X  C6X   117.24  3.000
 C1B  O8X   C7X  C6X   116.62  3.000
 C1B  H4'   C4'  C5'   117.58  3.000
 C1B  H4'   C4'  C3'   119.21  3.000
 C1B  C5'   C4'  C3'   123.20  3.000
 C1B  C1B   C5'  C6'   124.39  3.000
 C1B  C1B   C5'  C4'   116.57  3.000
 C1B  C6'   C5'  C4'   118.85  3.000
 C1B  O6'   C6'  C5'   122.43  3.000
 C1B  O6'   C6'  C1'   118.65  3.000
 C1B  C5'   C6'  C1'   118.90  3.000
 C1B  H6'   O6'  C6'   109.43  3.000
 C1B  C6B   C1B  C2B   117.69  3.000
 C1B  C6B   C1B  C5'   116.84  3.000
 C1B  C2B   C1B  C5'   125.32  3.000
 C1B  O2B   C2B  C3B   122.34  3.000
 C1B  O2B   C2B  C1B   117.41  3.000
 C1B  C3B   C2B  C1B   120.25  3.000
 C1B  H3B   C3B  C4B   119.82  3.000
 C1B  H3B   C3B  C2B   119.83  3.000
 C1B  C4B   C3B  C2B   120.33  3.000
 C1B  H4B   C4B  C5B   120.17  3.000
 C1B  H4B   C4B  C3B   118.98  3.000
 C1B  C5B   C4B  C3B   120.85  3.000
 C1B  C6B   C5B  C51   121.56  3.000
 C1B  C6B   C5B  C4B   117.53  3.000
 C1B  C51   C5B  C4B   120.87  3.000
 C1B  H512  C51  H511  106.01  3.000
 C1B  H512  C51  N52   109.31  3.000
 C1B  H511  C51  N52   107.65  3.000
 C1B  H512  C51  C5B   109.03  3.000
 C1B  H511  C51  C5B   109.88  3.000
 C1B  N52   C51  C5B   114.61  3.000
 C1B  H52   N52  C53   117.36  3.000
 C1B  H52   N52  C51   115.30  3.000
 C1B  C53   N52  C51   120.93  3.000
 C1B  N55   C53  O54   122.61  3.000
 C1B  N55   C53  N52   115.29  3.000
 C1B  O54   C53  N52   122.07  3.000
 C1B  H552  N55  H551  112.02  3.000
 C1B  H552  N55  C53   117.31  3.000
 C1B  H551  N55  C53   114.91  3.000
 C1B  H6B   C6B  C5B   120.13  3.000
 C1B  H6B   C6B  C1B   116.62  3.000
 C1B  C5B   C6B  C1B   123.24  3.000
 C1B  H2B   O2B  C2B   111.25  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
 C1B  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 C1B  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 C1B  CONST_03  N4    C5   C6   C1   180.00   0.0  0
 C1B  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 C1B  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 C1B  CONST_06  N3    C4   C3   C2   180.00   0.0  0
 C1B  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 C1B  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 C1B  CONST_09  N4    C5   C4   C3   180.00   0.0  0
 C1B  CONST_10  C8    N3   C4   C3   180.00   0.0  0
 C1B  CONST_11  C8    N4   C5   C4     0.00   0.0  0
 C1B  CONST_12  N4    C8   N3   C4     0.00   0.0  0
 C1B  CONST_13  C1'   C8   N3   C4   180.00   0.0  0
 C1B  CONST_14  C8    N3   C4   C5     0.00   0.0  0
 C1B  CONST_15  N3    C8   N4   C5     0.00   0.0  0
 C1B  CONST_16  C1'   C8   N4   C5   180.00   0.0  0
 C1B  CONST_17  N3    C4   C5   C6   180.00   0.0  0
 C1B  CONST_18  C8    N4   C5   C6   180.00   0.0  0
 C1B  CONST_19  N4    C5   C4   N3     0.00   0.0  0
 C1B  CONST_24  C3'   C2'  C1'  C8   180.00   0.0  0
 C1B  CONST_25  C5'   C6'  C1'  C8   180.00   0.0  0
 C1B  CONST_26  C4'   C3'  C2'  C1'    0.00   0.0  0
 C1B  CONST_27  C4'   C5'  C6'  C1'    0.00   0.0  0
 C1B  CONST_28  C1B   C5'  C6'  C1'  180.00   0.0  0
 C1B  CONST_29  C5'   C6'  C1'  C2'    0.00   0.0  0
 C1B  CONST_30  C5'   C4'  C3'  C2'    0.00   0.0  0
 C1B  CONST_31  C6'   C1'  C2'  C3'    0.00   0.0  0
 C1B  CONST_32  C6'   C5'  C4'  C3'    0.00   0.0  0
 C1B  CONST_33  C1B   C5'  C4'  C3'  180.00   0.0  0
 C1B  CONST_36  C3B   C2B  C1B  C5'  180.00   0.0  0
 C1B  CONST_37  C5B   C6B  C1B  C5'  180.00   0.0  0
 C1B  CONST_40  C4B   C3B  C2B  C1B    0.00   0.0  0
 C1B  CONST_41  C4B   C5B  C6B  C1B    0.00   0.0  0
 C1B  CONST_42  C5B   C6B  C1B  C2B    0.00   0.0  0
 C1B  CONST_43  C5B   C4B  C3B  C2B    0.00   0.0  0
 C1B  CONST_44  C6B   C1B  C2B  C3B    0.00   0.0  0
 C1B  CONST_45  C6B   C5B  C4B  C3B    0.00   0.0  0
 C1B  CONST_46  C7    C1   C2   C3   180.00   0.0  0
 C1B  CONST_47  C7    C1   C6   C5   180.00   0.0  0
 C1B  CONST_48  O6'   C6'  C1'  C8     0.00   0.0  0
 C1B  CONST_49  CVX   C3'  C2'  C1'  180.00   0.0  0
 C1B  CONST_50  O6'   C6'  C1'  C2'  180.00   0.0  0
 C1B  CONST_51  C5'   C4'  C3'  CVX  180.00   0.0  0
 C1B  CONST_52  O6'   C6'  C5'  C4'  180.00   0.0  0
 C1B  CONST_53  O2B   C2B  C1B  C5'    0.00   0.0  0
 C1B  CONST_54  C1B   C5'  C6'  O6'    0.00   0.0  0
 C1B  CONST_55  C51   C5B  C6B  C1B  180.00   0.0  0
 C1B  CONST_56  C51   C5B  C4B  C3B  180.00   0.0  0
 C1B  CONST_57  O2B   C2B  C3B  C4B  180.00   0.0  0
 C1B  CONST_58  O2B   C2B  C1B  C6B  180.00   0.0  0
 C1B  CONST_59  H3    C3   C2   C1   180.00   0.0  0
 C1B  CONST_60  H6    C6   C1   C2   180.00   0.0  0
 C1B  CONST_61  H2    C2   C3   C4   180.00   0.0  0
 C1B  CONST_62  HN4   N4   C5   C4   180.00   0.0  0
 C1B  CONST_63  H2'   C2'  C1'  C8     0.00   0.0  0
 C1B  CONST_64  H4'   C4'  C3'  C2'  180.00   0.0  0
 C1B  CONST_65  H6B   C6B  C1B  C5'    0.00   0.0  0
 C1B  CONST_66  H3B   C3B  C2B  C1B  180.00   0.0  0
 C1B  CONST_67  H4B   C4B  C3B  C2B  180.00   0.0  0
 C1B  CONST_68  HN1   N1   C7   C1   180.00   0.0  0
 C1B  CONST_69  HN21  N2   C7   C1   180.00   0.0  0
 C1B  CONST_73  H52   N52  C53  O54  180.00   0.0  0
 C1B  CONST_75  H552  N55  C53  O54  180.00   0.0  0
 C1B  Var_01    N1    C7   C1   C2   151.46  30.0  2
 C1B  Var_02    N52   C51  C5B  C4B  173.88  30.0  2
 C1B  Var_03    C53   N52  C51  C5B   69.81  30.0  3
 C1B  Var_04    O8X   C7X  C6X  CVX  -46.83  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
 C1B  chir_01  CVX  C3'  CWX  C6X  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
 C1B  plan-1  C8    0.020
 C1B  plan-1  C1'   0.020
 C1B  plan-1  C2'   0.020
 C1B  plan-1  C3'   0.020
 C1B  plan-1  CVX   0.020
 C1B  plan-1  C4'   0.020
 C1B  plan-1  C5'   0.020
 C1B  plan-1  C6'   0.020
 C1B  plan-1  O6'   0.020
 C1B  plan-1  C1B   0.020
 C1B  plan-1  H2'   0.020
 C1B  plan-1  H4'   0.020
 C1B  plan-2  C6X   0.020
 C1B  plan-2  C7X   0.020
 C1B  plan-2  O8X   0.020
 C1B  plan-2  O9X   0.020
 C1B  plan-3  C5'   0.020
 C1B  plan-3  C1B   0.020
 C1B  plan-3  C2B   0.020
 C1B  plan-3  C3B   0.020
 C1B  plan-3  C4B   0.020
 C1B  plan-3  C5B   0.020
 C1B  plan-3  C51   0.020
 C1B  plan-3  C6B   0.020
 C1B  plan-3  O2B   0.020
 C1B  plan-3  H3B   0.020
 C1B  plan-3  H4B   0.020
 C1B  plan-3  H6B   0.020
 C1B  plan-4  C1    0.020
 C1B  plan-4  C2    0.020
 C1B  plan-4  C3    0.020
 C1B  plan-4  C4    0.020
 C1B  plan-4  C5    0.020
 C1B  plan-4  C6    0.020
 C1B  plan-4  C7    0.020
 C1B  plan-4  N3    0.020
 C1B  plan-4  N4    0.020
 C1B  plan-4  C8    0.020
 C1B  plan-4  C1'   0.020
 C1B  plan-4  H2    0.020
 C1B  plan-4  H3    0.020
 C1B  plan-4  H6    0.020
 C1B  plan-4  HN4   0.020
 C1B  plan-5  C51   0.020
 C1B  plan-5  N52   0.020
 C1B  plan-5  C53   0.020
 C1B  plan-5  O54   0.020
 C1B  plan-5  N55   0.020
 C1B  plan-5  H52   0.020
 C1B  plan-5  H551  0.020
 C1B  plan-5  H552  0.020
 C1B  plan-6  C1    0.020
 C1B  plan-6  C7    0.020
 C1B  plan-6  N1    0.020
 C1B  plan-6  N2    0.020
 C1B  plan-6  HN1   0.020
 C1B  plan-6  HN21  0.020
 C1B  plan-6  HN22  0.020
 C1B  plan-7  CVX   0.020
 C1B  plan-7  CWX   0.020
 C1B  plan-7  OXX   0.020
 C1B  plan-7  OYX   0.020

