# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 20:52:31 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
#
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
 67D  67D  3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine  ligand  61  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_67D
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
 67D  S    S  S     0   1.625  -2.8676   3.4605   0.5002
 67D  N    N  NC1   0  -0.841  -2.7485   1.8881  -0.0303
 67D  C7   C  CR15  0  -0.104   4.5512  -3.4182   0.9235
 67D  C6   C  CR56  0   0.501   2.7983  -2.3445   0.0850
 67D  C5   C  CR56  0   0.021   2.1363  -1.1412  -0.2496
 67D  C4   C  CR56  0   0.468   2.8137   0.0337   0.0176
 67D  C3   C  CR15  0  -0.200   3.5861  -4.2751   0.4921
 67D  C2   C  CR16  0   0.169   4.6154  -0.9344   0.8867
 67D  C8   C  CR15  0   0.123   0.8701   0.4218  -0.8874
 67D  C9   C  C     0   0.597  -2.3067   0.8403   0.7663
 67D  C11  C  CH2   0  -0.531  -2.6782  -1.6038   1.2817
 67D  C10  C  CH2   0  -0.589  -2.6193  -0.5210   0.2026
 67D  N1   N  N     0  -0.533   4.0534  -2.1586   0.6635
 67D  N3   N  N     0  -0.436   4.0297   0.1714   0.5756
 67D  N7   N  N     0  -0.442   0.9224  -0.8793  -0.8104
 67D  N9   N  NR5   0  -0.530   1.9852   1.0356  -0.4075
 67D  C1'  C  CH1   0   0.207   2.2416   2.4513  -0.3436
 67D  O4'  O  O2    0  -0.479   1.2771   3.0647   0.4667
 67D  C2'  C  CH1   0  -0.053   2.1548   3.1483  -1.7017
 67D  O2'  O  OH1   0  -0.650   3.3724   3.0302  -2.3697
 67D  C3'  C  CH1   0  -0.032   1.7824   4.5718  -1.2816
 67D  O3'  O  OH1   0  -0.664   2.9036   5.2615  -0.8007
 67D  C4'  C  CH1   0  -0.048   0.8483   4.2975  -0.1073
 67D  C5'  C  CH2   0  -0.189  -0.5968   4.1975  -0.5451
 67D  O5'  O  OC2   0  -0.565  -1.3603   3.9208   0.6435
 67D  O2P  O  OS    0  -0.631  -3.5100   4.1670  -0.5800
 67D  O3P  O  OS    0  -0.608  -3.3872   3.5039   1.8380
 67D  N2   N  N     0  -0.450   2.5075  -3.6121  -0.0251
 67D  O13  O  O     0  -0.414  -1.7256   1.0414   1.8031
 67D  C19  C  CR5   0   0.003  -3.1441  -2.9086   0.7256
 67D  C20  C  CR56  0   0.032  -2.3666  -3.8749   0.0068
 67D  C21  C  CR56  0   0.353  -3.2404  -4.9253  -0.3547
 67D  N22  N  NR15  0  -0.687  -4.4787  -4.6048   0.1184
 67D  C23  C  CR15  0  -0.083  -4.4180  -3.4014   0.7639
 67D  C36  C  CR16  0  -0.309  -2.8028  -6.0453  -1.0610
 67D  C37  C  CR16  0  -0.283  -1.4637  -6.1026  -1.3976
 67D  C38  C  CR16  0  -0.279  -0.5774  -5.0716  -1.0431
 67D  C39  C  CR16  0  -0.393  -1.0160  -3.9608  -0.3497
 67D  H1   H  HNC1  0   0.454  -3.2607   1.6872  -0.8816
 67D  H3   H  HCR5  0   0.264   3.6155  -5.3530   0.5286
 67D  H4   H  HCR6  0   0.309   5.5948  -0.9304   1.3453
 67D  H5   H  HCR5  0   0.285   0.0378   0.9769  -1.2931
 67D  H6   H  HCH2  0   0.247  -1.6945  -1.7160   1.7428
 67D  H7   H  HCH2  0   0.256  -3.3571  -1.2849   2.0754
 67D  H8   H  HCH2  0   0.280  -3.5654  -0.4859  -0.3419
 67D  H9   H  HCH2  0   0.300  -1.8503  -0.7699  -0.5362
 67D  H10  H  HCH1  0   0.271   3.2468   2.5641   0.0747
 67D  H11  H  HCH1  0   0.256   1.3315   2.7221  -2.2881
 67D  H12  H  HOH1  0   0.473   3.2303   3.1803  -3.3098
 67D  H13  H  HCH1  0   0.263   1.2802   5.1195  -2.0896
 67D  H14  H  HOH1  0   0.452   3.6310   5.1120  -1.4167
 67D  H15  H  HCH1  0   0.286   0.9368   5.0881   0.6436
 67D  H16  H  HCH2  0   0.282  -0.9213   5.1448  -0.9772
 67D  H17  H  HCH2  0   0.248  -0.7414   3.4065  -1.2870
 67D  H18  H  HNR5  0   0.407  -5.3088  -5.1635   0.0161
 67D  H19  H  HCR5  0   0.279  -5.3017  -2.9751   1.2130
 67D  H20  H  HCR6  0   0.255  -3.4854  -6.8406  -1.3331
 67D  H21  H  HCR6  0   0.245  -1.0906  -6.9607  -1.9421
 67D  H22  H  HCR6  0   0.243   0.4692  -5.1446  -1.3077
 67D  H23  H  HCR6  0   0.261  -0.3185  -3.1718  -0.0986
 67D  H2   H  HCR5  0   0.308   5.5147  -3.5739   1.3768

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
 67D  C3   N2   aromatic  1.368  0.020  1.368
 67D  C3   C7   aromatic  1.361  0.020  1.361
 67D  N2   C6   aromatic  1.305  0.020  1.305
 67D  C7   N1   aromatic  1.379  0.020  1.379
 67D  C6   N1   aromatic  1.394  0.020  1.394
 67D  C6   C5   aromatic  1.414  0.020  1.414
 67D  N1   C2   aromatic  1.365  0.020  1.365
 67D  C5   N7   aromatic  1.363  0.020  1.363
 67D  C5   C4   aromatic  1.382  0.020  1.382
 67D  N7   C8   aromatic  1.304  0.020  1.304
 67D  C2   N3   aromatic  1.289  0.020  1.289
 67D  C4   N3   aromatic  1.345  0.020  1.345
 67D  C4   N9   aromatic  1.368  0.020  1.368
 67D  C8   N9   aromatic  1.360  0.020  1.360
 67D  N9   C1'  single    1.440  0.020  1.440
 67D  C1'  C2'  single    1.529  0.020  1.529
 67D  C1'  O4'  single    1.401  0.020  1.401
 67D  O2'  C2'  single    1.394  0.020  1.394
 67D  C2'  C3'  single    1.530  0.020  1.530
 67D  O4'  C4'  single    1.426  0.020  1.426
 67D  C3'  C4'  single    1.525  0.020  1.525
 67D  C3'  O3'  single    1.401  0.020  1.401
 67D  C4'  C5'  single    1.513  0.020  1.513
 67D  C5'  O5'  single    1.440  0.020  1.440
 67D  O13  C9   double    1.205  0.020  1.205
 67D  O5'  S    single    1.583  0.020  1.583
 67D  O3P  S    deloc     1.436  0.020  1.436
 67D  C23  N22  aromatic  1.367  0.020  1.367
 67D  C23  C19  aromatic  1.366  0.020  1.366
 67D  S    N    single    1.664  0.020  1.664
 67D  S    O2P  deloc     1.442  0.020  1.442
 67D  C11  C19  single    1.493  0.020  1.493
 67D  C11  C10  single    1.530  0.020  1.530
 67D  C9   N    single    1.388  0.020  1.388
 67D  C9   C10  single    1.506  0.020  1.506
 67D  N22  C21  aromatic  1.364  0.020  1.364
 67D  C19  C20  aromatic  1.433  0.020  1.433
 67D  C21  C20  aromatic  1.413  0.020  1.413
 67D  C21  C36  aromatic  1.394  0.020  1.394
 67D  C20  C39  aromatic  1.399  0.020  1.399
 67D  C36  C37  aromatic  1.382  0.020  1.382
 67D  C39  C38  aromatic  1.381  0.020  1.381
 67D  C37  C38  aromatic  1.405  0.020  1.405
 67D  N    H1   single    0.860  0.020  1.020
 67D  C7   H2   single    0.930  0.020  1.080
 67D  C3   H3   single    0.930  0.020  1.080
 67D  C2   H4   single    0.930  0.020  1.080
 67D  C8   H5   single    0.930  0.020  1.080
 67D  C11  H6   single    0.970  0.020  1.090
 67D  C11  H7   single    0.970  0.020  1.090
 67D  C10  H8   single    0.970  0.020  1.090
 67D  C10  H9   single    0.970  0.020  1.090
 67D  C1'  H10  single    0.970  0.020  1.090
 67D  C2'  H11  single    0.970  0.020  1.090
 67D  O2'  H12  single    0.850  0.020  0.980
 67D  C3'  H13  single    0.970  0.020  1.090
 67D  O3'  H14  single    0.850  0.020  0.980
 67D  C4'  H15  single    0.970  0.020  1.090
 67D  C5'  H16  single    0.970  0.020  1.090
 67D  C5'  H17  single    0.970  0.020  1.090
 67D  N22  H18  single    0.860  0.020  1.020
 67D  C23  H19  single    0.930  0.020  1.080
 67D  C36  H20  single    0.930  0.020  1.080
 67D  C37  H21  single    0.930  0.020  1.080
 67D  C38  H22  single    0.930  0.020  1.080
 67D  C39  H23  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
 67D  O3P  S    O2P  121.47  3.000
 67D  O2P  S    O5'  110.47  3.000
 67D  O3P  S    O5'  104.57  3.000
 67D  O2P  S    N    104.84  3.000
 67D  O3P  S    N    110.58  3.000
 67D  O5'  S    N    103.62  3.000
 67D  H1   N    C9   119.55  3.000
 67D  H1   N    S    114.77  3.000
 67D  C9   N    S    123.58  3.000
 67D  H2   C7   N1   122.32  3.000
 67D  H2   C7   C3   132.64  3.000
 67D  N1   C7   C3   105.04  3.000
 67D  N2   C6   N1   111.41  3.000
 67D  N1   C6   C5   113.96  3.000
 67D  N2   C6   C5   134.62  3.000
 67D  N7   C5   C4   110.66  3.000
 67D  C4   C5   C6   116.64  3.000
 67D  N7   C5   C6   132.71  3.000
 67D  N9   C4   N3   126.98  3.000
 67D  N9   C4   C5   105.41  3.000
 67D  N3   C4   C5   127.61  3.000
 67D  H3   C3   N2   121.24  3.000
 67D  H3   C3   C7   126.80  3.000
 67D  N2   C3   C7   111.96  3.000
 67D  H4   C2   N3   120.70  3.000
 67D  H4   C2   N1   116.45  3.000
 67D  N3   C2   N1   122.85  3.000
 67D  H5   C8   N9   122.17  3.000
 67D  H5   C8   N7   124.47  3.000
 67D  N9   C8   N7   113.36  3.000
 67D  O13  C9   C10  124.94  3.000
 67D  C10  C9   N    113.66  3.000
 67D  O13  C9   N    121.40  3.000
 67D  H7   C11  H6   106.45  3.000
 67D  H7   C11  C19  109.38  3.000
 67D  H6   C11  C19  110.40  3.000
 67D  H7   C11  C10  109.27  3.000
 67D  H6   C11  C10  109.63  3.000
 67D  C19  C11  C10  111.58  3.000
 67D  H9   C10  H8   106.22  3.000
 67D  H9   C10  C11  110.00  3.000
 67D  H8   C10  C11  109.94  3.000
 67D  H9   C10  C9   108.19  3.000
 67D  H8   C10  C9   109.71  3.000
 67D  C11  C10  C9   112.56  3.000
 67D  C2   N1   C6   123.91  3.000
 67D  C2   N1   C7   129.76  3.000
 67D  C6   N1   C7   106.33  3.000
 67D  C2   N3   C4   115.02  3.000
 67D  C8   N7   C5   104.58  3.000
 67D  C1'  N9   C8   127.24  3.000
 67D  C1'  N9   C4   126.76  3.000
 67D  C8   N9   C4   106.00  3.000
 67D  H10  C1'  C2'  110.16  3.000
 67D  H10  C1'  O4'  111.47  3.000
 67D  C2'  C1'  O4'  105.96  3.000
 67D  H10  C1'  N9   106.37  3.000
 67D  O4'  C1'  N9   109.48  3.000
 67D  C2'  C1'  N9   113.49  3.000
 67D  C4'  O4'  C1'  110.66  3.000
 67D  H11  C2'  C3'  109.00  3.000
 67D  H11  C2'  O2'  111.50  3.000
 67D  C3'  C2'  O2'  115.02  3.000
 67D  H11  C2'  C1'  109.90  3.000
 67D  C3'  C2'  C1'  101.19  3.000
 67D  O2'  C2'  C1'  109.72  3.000
 67D  H12  O2'  C2'  109.01  3.000
 67D  H13  C3'  C4'  112.10  3.000
 67D  H13  C3'  O3'  111.90  3.000
 67D  C4'  C3'  O3'  108.31  3.000
 67D  H13  C3'  C2'  111.93  3.000
 67D  O3'  C3'  C2'  110.94  3.000
 67D  C4'  C3'  C2'  101.13  3.000
 67D  H14  O3'  C3'  107.93  3.000
 67D  H15  C4'  C5'  108.88  3.000
 67D  H15  C4'  C3'  110.42  3.000
 67D  C5'  C4'  C3'  111.95  3.000
 67D  H15  C4'  O4'  108.92  3.000
 67D  C5'  C4'  O4'  110.28  3.000
 67D  C3'  C4'  O4'  106.33  3.000
 67D  H17  C5'  H16  108.66  3.000
 67D  H17  C5'  O5'  110.53  3.000
 67D  H16  C5'  O5'  109.65  3.000
 67D  H17  C5'  C4'  111.73  3.000
 67D  H16  C5'  C4'  109.97  3.000
 67D  O5'  C5'  C4'  106.28  3.000
 67D  C5'  O5'  S    119.10  3.000
 67D  C3   N2   C6   105.26  3.000
 67D  C23  C19  C20  106.06  3.000
 67D  C20  C19  C11  127.35  3.000
 67D  C23  C19  C11  126.56  3.000
 67D  C39  C20  C21  119.07  3.000
 67D  C39  C20  C19  133.83  3.000
 67D  C21  C20  C19  107.09  3.000
 67D  C36  C21  N22  130.49  3.000
 67D  C36  C21  C20  122.17  3.000
 67D  N22  C21  C20  107.34  3.000
 67D  H18  N22  C23  125.00  3.000
 67D  H18  N22  C21  125.70  3.000
 67D  C23  N22  C21  109.29  3.000
 67D  H19  C23  N22  120.53  3.000
 67D  H19  C23  C19  129.25  3.000
 67D  N22  C23  C19  110.22  3.000
 67D  H20  C36  C37  121.27  3.000
 67D  H20  C36  C21  121.29  3.000
 67D  C37  C36  C21  117.43  3.000
 67D  H21  C37  C38  119.41  3.000
 67D  H21  C37  C36  119.30  3.000
 67D  C38  C37  C36  121.29  3.000
 67D  H22  C38  C39  118.97  3.000
 67D  H22  C38  C37  119.93  3.000
 67D  C39  C38  C37  121.10  3.000
 67D  H23  C39  C38  119.87  3.000
 67D  H23  C39  C20  121.19  3.000
 67D  C38  C39  C20  118.93  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
 67D  CONST_01  C6   N2   C3   C7      0.00   0.0  0
 67D  CONST_02  N2   C6   N1   C7      0.00   0.0  0
 67D  CONST_03  C5   C6   N1   C7    180.00   0.0  0
 67D  CONST_04  N3   C2   N1   C7    180.00   0.0  0
 67D  CONST_05  C3   C7   N1   C6      0.00   0.0  0
 67D  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 67D  CONST_07  C8   N7   C5   C6    180.00   0.0  0
 67D  CONST_08  N3   C4   C5   C6      0.00   0.0  0
 67D  CONST_09  N9   C4   C5   C6    180.00   0.0  0
 67D  CONST_10  C3   N2   C6   C5    180.00   0.0  0
 67D  CONST_11  C2   N1   C6   C5      0.00   0.0  0
 67D  CONST_12  N9   C8   N7   C5      0.00   0.0  0
 67D  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 67D  CONST_14  C8   N9   C4   C5      0.00   0.0  0
 67D  CONST_15  N2   C6   C5   C4    180.00   0.0  0
 67D  CONST_16  N1   C6   C5   C4      0.00   0.0  0
 67D  CONST_17  C8   N7   C5   C4      0.00   0.0  0
 67D  CONST_18  N1   C2   N3   C4      0.00   0.0  0
 67D  CONST_19  N7   C8   N9   C4      0.00   0.0  0
 67D  CONST_20  N1   C6   N2   C3      0.00   0.0  0
 67D  CONST_21  C2   N1   C7   C3    180.00   0.0  0
 67D  CONST_22  N2   C6   N1   C2    180.00   0.0  0
 67D  CONST_23  N9   C4   N3   C2    180.00   0.0  0
 67D  CONST_24  N3   C4   N9   C8    180.00   0.0  0
 67D  CONST_25  N2   C3   C7   N1      0.00   0.0  0
 67D  CONST_26  N7   C5   C6   N1    180.00   0.0  0
 67D  CONST_27  N7   C5   C4   N3    180.00   0.0  0
 67D  CONST_28  N2   C6   C5   N7      0.00   0.0  0
 67D  CONST_29  N9   C4   C5   N7      0.00   0.0  0
 67D  CONST_30  C21  N22  C23  C19     0.00   0.0  0
 67D  CONST_31  N22  C21  C20  C19     0.00   0.0  0
 67D  CONST_32  C36  C21  C20  C19   180.00   0.0  0
 67D  CONST_33  C38  C39  C20  C19   180.00   0.0  0
 67D  CONST_34  N22  C23  C19  C20     0.00   0.0  0
 67D  CONST_35  C23  N22  C21  C20     0.00   0.0  0
 67D  CONST_36  C37  C36  C21  C20     0.00   0.0  0
 67D  CONST_37  C37  C38  C39  C20     0.00   0.0  0
 67D  CONST_38  C23  C19  C20  C21     0.00   0.0  0
 67D  CONST_39  C38  C39  C20  C21     0.00   0.0  0
 67D  CONST_40  C38  C37  C36  C21     0.00   0.0  0
 67D  CONST_41  C39  C20  C21  N22   180.00   0.0  0
 67D  CONST_42  C37  C36  C21  N22   180.00   0.0  0
 67D  CONST_43  C36  C21  N22  C23   180.00   0.0  0
 67D  CONST_44  C39  C20  C19  C23   180.00   0.0  0
 67D  CONST_45  C39  C20  C21  C36     0.00   0.0  0
 67D  CONST_46  C39  C38  C37  C36     0.00   0.0  0
 67D  CONST_47  C1'  N9   C4   C5    180.00   0.0  0
 67D  CONST_48  C1'  N9   C4   N3      0.00   0.0  0
 67D  CONST_49  C1'  N9   C8   N7    180.00   0.0  0
 67D  CONST_50  N22  C23  C19  C11   180.00   0.0  0
 67D  CONST_51  C21  C20  C19  C11   180.00   0.0  0
 67D  CONST_52  C39  C20  C19  C11     0.00   0.0  0
 67D  CONST_53  H4   C2   N1   C7      0.00   0.0  0
 67D  CONST_54  H3   C3   N2   C6    180.00   0.0  0
 67D  CONST_55  H2   C7   N1   C6    180.00   0.0  0
 67D  CONST_56  H5   C8   N7   C5    180.00   0.0  0
 67D  CONST_57  H18  N22  C23  C19   180.00   0.0  0
 67D  CONST_58  H23  C39  C20  C19     0.00   0.0  0
 67D  CONST_59  H19  C23  C19  C20   180.00   0.0  0
 67D  CONST_60  H20  C36  C21  C20   180.00   0.0  0
 67D  CONST_61  H22  C38  C39  C20   180.00   0.0  0
 67D  CONST_62  H21  C37  C36  C21   180.00   0.0  0
 67D  CONST_65  H1   N    C9   C10     0.00   0.0  0
 67D  Var_01    C23  C19  C11  C10   -97.06  30.0  2
 67D  Var_02    C4'  C5'  O5'  S    -167.43  30.0  2
 67D  Var_03    C19  C11  C10  C9    173.36  30.0  1
 67D  Var_04    C11  C10  C9   N    -155.99  30.0  3
 67D  Var_05    O5'  S    N    C9     70.83  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
 67D  chir_01  C1'  N9   C2'  O4'  negativ
 67D  chir_02  C2'  O2'  C3'  C1'  positiv
 67D  chir_03  C3'  O3'  C4'  C2'  positiv
 67D  chir_04  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
 67D  plan-1  C11  0.020
 67D  plan-1  C19  0.020
 67D  plan-1  C20  0.020
 67D  plan-1  C21  0.020
 67D  plan-1  N22  0.020
 67D  plan-1  C23  0.020
 67D  plan-1  C36  0.020
 67D  plan-1  C37  0.020
 67D  plan-1  C38  0.020
 67D  plan-1  C39  0.020
 67D  plan-1  H18  0.020
 67D  plan-1  H19  0.020
 67D  plan-1  H20  0.020
 67D  plan-1  H21  0.020
 67D  plan-1  H22  0.020
 67D  plan-1  H23  0.020
 67D  plan-2  C7   0.020
 67D  plan-2  C6   0.020
 67D  plan-2  C5   0.020
 67D  plan-2  C4   0.020
 67D  plan-2  C3   0.020
 67D  plan-2  C2   0.020
 67D  plan-2  C8   0.020
 67D  plan-2  N1   0.020
 67D  plan-2  N3   0.020
 67D  plan-2  N7   0.020
 67D  plan-2  N9   0.020
 67D  plan-2  C1'  0.020
 67D  plan-2  N2   0.020
 67D  plan-2  H3   0.020
 67D  plan-2  H4   0.020
 67D  plan-2  H5   0.020
 67D  plan-2  H2   0.020
 67D  plan-3  S    0.020
 67D  plan-3  N    0.020
 67D  plan-3  C9   0.020
 67D  plan-3  C10  0.020
 67D  plan-3  O13  0.020
 67D  plan-3  H1   0.020

