# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 20:36:53 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: [[(2~{S},3~{S},4~{R},5~{S})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O
#
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
 A7R  A7R  '[[(2~{S},3~{S},4~{R},5~{S})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate'  ligand  68  42  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_A7R
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
 A7R  C01  C  CR15   0  -0.023  -1.6038  -0.4389   2.8417
 A7R  C02  C  CR15   0  -0.020  -1.6235  -1.9161   2.4606
 A7R  C03  C  CR15   0  -0.011  -0.6438   0.1129   1.7962
 A7R  C04  C  CR15   0   0.165  -1.5487  -1.8545   0.9184
 A7R  C05  C  CR15   0  -0.040   3.5850  -0.4673  -3.0639
 A7R  C06  C  CR15   0  -0.015   2.6324  -1.5286  -2.5131
 A7R  C07  C  CR15   0  -0.017   2.6318   0.7004  -3.2526
 A7R  C08  C  CR15   0   0.155   1.6867  -0.6729  -1.6346
 A7R  C09  C  CH2    0  -0.163  -0.8578   1.5713   1.4471
 A7R  C10  C  CH2    0  -0.176   3.2637   2.0759  -3.1821
 A7R  C11  C  CR16   0   0.113   2.1101  -1.6648   0.5287
 A7R  C12  C  CR16   0   0.075   2.7296   0.5670   0.2432
 A7R  C13  C  CR6    0  -0.181   2.6222  -1.6932   1.8080
 A7R  C14  C  CR16   0  -0.353   3.2430   0.6018   1.5214
 A7R  C15  C  CR16   0  -0.120   3.2138  -0.5360   2.3065
 A7R  C16  C  C      0   0.523   2.4463  -2.9664   2.5813
 A7R  C17  C  CR16   0   0.078  -3.2597  -0.6477  -0.4052
 A7R  C18  C  CR6    0   0.614  -3.6331  -2.9281   0.1755
 A7R  C19  C  CR16   0  -0.476  -4.4147  -0.6194  -1.1041
 A7R  C20  C  CR6    0   0.520  -5.1723  -1.8239  -1.1480
 A7R  N01  N  NR6    1  -0.437   2.2048  -0.5690  -0.2289
 A7R  N02  N  NH2    0  -0.810   3.2747  -3.1479   3.6110
 A7R  N03  N  NR6    0  -0.545  -2.8639  -1.7673   0.2415
 A7R  N04  N  NH2    0  -0.808  -6.3166  -1.8702  -1.8264
 A7R  N05  N  N      0  -0.529  -4.7709  -2.9228  -0.5280
 A7R  O01  O  O      0  -0.491  -0.7995  -0.7234   0.6398
 A7R  O02  O  O      0  -0.467   1.6355   0.5555  -2.2227
 A7R  O03  O  OH1    0  -0.666  -2.8800   0.1278   2.7041
 A7R  O04  O  OH1    0  -0.680  -2.7286  -2.5499   3.0204
 A7R  O05  O  OH1    0  -0.659   4.5721  -0.1375  -2.1221
 A7R  O06  O  OH1    0  -0.649   3.3049  -2.5409  -1.8379
 A7R  O07  O  O2     0  -0.606  -0.1054   1.9041   0.3002
 A7R  O08  O  O2     0  -0.614   2.3023   3.0998  -3.3093
 A7R  O09  O  O2     0  -0.724   0.2589   3.0265  -1.8999
 A7R  O10  O  O      0  -0.783  -2.0935   2.4773  -1.2165
 A7R  O11  O  OP    -1  -0.805  -0.8034   4.3556   0.0319
 A7R  O12  O  O      0  -0.783   1.3608   5.2575  -2.4692
 A7R  O13  O  OP    -1  -0.787   2.5136   3.6215  -0.7924
 A7R  O14  O  O      0  -0.464   1.5762  -3.7588   2.2529
 A7R  O15  O  O      0  -0.566  -3.2318  -3.9322   0.7806
 A7R  P01  P  P      0   1.363  -0.8101   3.0343  -0.6729
 A7R  P02  P  P      0   1.373   1.6649   3.8718  -2.0025
 A7R  H1   H  HCR5   0   0.250  -1.2035  -0.2844   3.8513
 A7R  H2   H  HCR5   0   0.238  -0.6809  -2.3745   2.7893
 A7R  H3   H  HCR5   0   0.237   0.3781  -0.0216   2.1683
 A7R  H4   H  HCR5   0   0.274  -1.0482  -2.7336   0.5058
 A7R  H5   H  HCR5   0   0.262   4.0179  -0.7765  -4.0217
 A7R  H6   H  HCR5   0   0.284   2.0204  -1.9149  -3.3346
 A7R  H7   H  HCR5   0   0.261   2.1272   0.5886  -4.2186
 A7R  H8   H  HCR5   0   0.304   0.6883  -1.1010  -1.5314
 A7R  H9   H  HCH2   0   0.218  -1.9228   1.7615   1.2974
 A7R  H10  H  HCH2   0   0.226  -0.5425   2.1676   2.3116
 A7R  H11  H  HCH2   0   0.225   3.8494   2.1944  -2.2703
 A7R  H12  H  HCH2   0   0.238   3.9551   2.1614  -4.0251
 A7R  H13  H  HCR6   0   0.342   1.6063  -2.5198   0.1046
 A7R  H14  H  HCR6   0   0.371   2.7032   1.4526  -0.3761
 A7R  H15  H  HCR6   0   0.311   3.6538   1.5276   1.8943
 A7R  H16  H  HCR6   0   0.305   3.6138  -0.4949   3.3106
 A7R  H17  H  HCR6   0   0.340  -2.6106   0.2146  -0.3811
 A7R  H18  H  HCR6   0   0.284  -4.7241   0.2745  -1.6239
 A7R  H19  H  HNH2   0   0.424   4.0592  -2.5472   3.7975
 A7R  H20  H  HNH2   0   0.418   3.2155  -3.9957   4.1527
 A7R  H21  H  HNH2   0   0.414  -6.6409  -1.0831  -2.3602
 A7R  H22  H  HNH2   0   0.404  -6.8239  -2.7352  -1.9050
 A7R  H23  H  HOH1   0   0.453  -3.5230  -0.5388   2.9763
 A7R  H24  H  HOH1   0   0.465  -2.9594  -3.3028   2.4450
 A7R  H25  H  HOH1   0   0.461   5.0917  -0.9272  -1.9356
 A7R  H26  H  HOH1   0   0.478   2.9378  -3.3949  -2.0839

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
 A7R  O03  C01  single    1.403  0.020  1.403
 A7R  O10  P01  deloc     1.501  0.020  1.501
 A7R  O04  C02  single    1.391  0.020  1.391
 A7R  C01  C02  single    1.526  0.020  1.526
 A7R  C01  C03  single    1.523  0.020  1.523
 A7R  O12  P02  deloc     1.493  0.020  1.493
 A7R  C09  C03  single    1.515  0.020  1.515
 A7R  C09  O07  single    1.411  0.020  1.411
 A7R  P01  O07  single    1.650  0.020  1.650
 A7R  P01  O11  deloc     1.498  0.020  1.498
 A7R  P01  O09  single    1.627  0.020  1.627
 A7R  O13  P02  deloc     1.499  0.020  1.499
 A7R  C02  C04  single    1.545  0.020  1.545
 A7R  C03  O01  single    1.436  0.020  1.436
 A7R  P02  O09  single    1.644  0.020  1.644
 A7R  P02  O08  single    1.646  0.020  1.646
 A7R  O01  C04  single    1.385  0.020  1.385
 A7R  O15  C18  double    1.239  0.020  1.239
 A7R  C04  N03  single    1.482  0.020  1.482
 A7R  O08  C10  single    1.410  0.020  1.410
 A7R  C18  N03  single    1.394  0.020  1.394
 A7R  C18  N05  single    1.338  0.020  1.338
 A7R  N03  C17  single    1.352  0.020  1.352
 A7R  O05  C05  single    1.404  0.020  1.404
 A7R  O06  C06  single    1.390  0.020  1.390
 A7R  N05  C20  double    1.324  0.020  1.324
 A7R  C14  C12  aromatic  1.378  0.020  1.378
 A7R  C14  C15  aromatic  1.383  0.020  1.383
 A7R  C10  C07  single    1.515  0.020  1.515
 A7R  C17  C19  double    1.350  0.020  1.350
 A7R  C12  N01  aromatic  1.337  0.020  1.337
 A7R  C15  C13  aromatic  1.392  0.020  1.392
 A7R  C20  C19  single    1.424  0.020  1.424
 A7R  C20  N04  single    1.331  0.020  1.331
 A7R  C05  C06  single    1.529  0.020  1.529
 A7R  C05  C07  single    1.519  0.020  1.519
 A7R  C06  C08  single    1.549  0.020  1.549
 A7R  C07  O02  single    1.440  0.020  1.440
 A7R  N01  C08  single    1.502  0.020  1.502
 A7R  N01  C11  aromatic  1.336  0.020  1.336
 A7R  C13  C11  aromatic  1.378  0.020  1.378
 A7R  C13  C16  single    1.500  0.020  1.500
 A7R  C08  O02  single    1.363  0.020  1.363
 A7R  C16  O14  double    1.222  0.020  1.222
 A7R  C16  N02  single    1.334  0.020  1.334
 A7R  C01  H1   single    0.970  0.020  1.090
 A7R  C02  H2   single    0.970  0.020  1.090
 A7R  C03  H3   single    0.970  0.020  1.090
 A7R  C04  H4   single    0.970  0.020  1.090
 A7R  C05  H5   single    0.970  0.020  1.090
 A7R  C06  H6   single    0.970  0.020  1.090
 A7R  C07  H7   single    0.970  0.020  1.090
 A7R  C08  H8   single    0.970  0.020  1.090
 A7R  C09  H9   single    0.970  0.020  1.090
 A7R  C09  H10  single    0.970  0.020  1.090
 A7R  C10  H11  single    0.970  0.020  1.090
 A7R  C10  H12  single    0.970  0.020  1.090
 A7R  C11  H13  single    0.930  0.020  1.080
 A7R  C12  H14  single    0.930  0.020  1.080
 A7R  C14  H15  single    0.930  0.020  1.080
 A7R  C15  H16  single    0.930  0.020  1.080
 A7R  C17  H17  single    0.930  0.020  1.080
 A7R  C19  H18  single    0.930  0.020  1.080
 A7R  N02  H19  single    0.860  0.020  1.020
 A7R  N02  H20  single    0.860  0.020  1.020
 A7R  N04  H21  single    0.860  0.020  1.020
 A7R  N04  H22  single    0.860  0.020  1.020
 A7R  O03  H23  single    0.850  0.020  0.980
 A7R  O04  H24  single    0.850  0.020  0.980
 A7R  O05  H25  single    0.850  0.020  0.980
 A7R  O06  H26  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
 A7R  H1   C01  O03  111.43  3.000
 A7R  H1   C01  C03  110.54  3.000
 A7R  O03  C01  C03  111.08  3.000
 A7R  H1   C01  C02  111.77  3.000
 A7R  C03  C01  C02  100.81  3.000
 A7R  O03  C01  C02  110.78  3.000
 A7R  H2   C02  O04  111.78  3.000
 A7R  H2   C02  C04  105.89  3.000
 A7R  O04  C02  C04  117.26  3.000
 A7R  H2   C02  C01  108.55  3.000
 A7R  C04  C02  C01  102.12  3.000
 A7R  O04  C02  C01  110.53  3.000
 A7R  H3   C03  O01  107.65  3.000
 A7R  H3   C03  C09  109.16  3.000
 A7R  O01  C03  C09  111.09  3.000
 A7R  H3   C03  C01  108.08  3.000
 A7R  O01  C03  C01  105.87  3.000
 A7R  C09  C03  C01  114.71  3.000
 A7R  H4   C04  O01  109.47  3.000
 A7R  H4   C04  N03  106.35  3.000
 A7R  O01  C04  N03  109.89  3.000
 A7R  H4   C04  C02  111.53  3.000
 A7R  N03  C04  C02  114.54  3.000
 A7R  O01  C04  C02  105.04  3.000
 A7R  H5   C05  O05  112.03  3.000
 A7R  H5   C05  C07  110.87  3.000
 A7R  O05  C05  C07  110.12  3.000
 A7R  H5   C05  C06  111.42  3.000
 A7R  C07  C05  C06  100.80  3.000
 A7R  O05  C05  C06  111.07  3.000
 A7R  H6   C06  O06  112.20  3.000
 A7R  H6   C06  C08  106.22  3.000
 A7R  O06  C06  C08  114.97  3.000
 A7R  H6   C06  C05  108.84  3.000
 A7R  C08  C06  C05  101.61  3.000
 A7R  O06  C06  C05  112.28  3.000
 A7R  H7   C07  O02  107.55  3.000
 A7R  H7   C07  C10  109.01  3.000
 A7R  O02  C07  C10  110.28  3.000
 A7R  H7   C07  C05  108.67  3.000
 A7R  O02  C07  C05  105.54  3.000
 A7R  C10  C07  C05  115.49  3.000
 A7R  H8   C08  O02  111.10  3.000
 A7R  H8   C08  N01  104.73  3.000
 A7R  O02  C08  N01  110.77  3.000
 A7R  H8   C08  C06  113.30  3.000
 A7R  O02  C08  C06  106.03  3.000
 A7R  N01  C08  C06  111.01  3.000
 A7R  H10  C09  H9   107.08  3.000
 A7R  H10  C09  O07  111.05  3.000
 A7R  H9   C09  O07  111.56  3.000
 A7R  H10  C09  C03  107.53  3.000
 A7R  H9   C09  C03  109.70  3.000
 A7R  O07  C09  C03  109.81  3.000
 A7R  H12  C10  H11  107.25  3.000
 A7R  H12  C10  O08  107.74  3.000
 A7R  H11  C10  O08  111.28  3.000
 A7R  H12  C10  C07  107.38  3.000
 A7R  H11  C10  C07  111.20  3.000
 A7R  O08  C10  C07  111.75  3.000
 A7R  H13  C11  N01  117.40  3.000
 A7R  H13  C11  C13  121.46  3.000
 A7R  N01  C11  C13  121.13  3.000
 A7R  H14  C12  N01  118.95  3.000
 A7R  H14  C12  C14  121.33  3.000
 A7R  N01  C12  C14  119.67  3.000
 A7R  C16  C13  C15  124.81  3.000
 A7R  C16  C13  C11  116.90  3.000
 A7R  C15  C13  C11  118.25  3.000
 A7R  H15  C14  C15  121.18  3.000
 A7R  H15  C14  C12  118.94  3.000
 A7R  C15  C14  C12  119.87  3.000
 A7R  H16  C15  C14  119.21  3.000
 A7R  H16  C15  C13  121.41  3.000
 A7R  C14  C15  C13  119.32  3.000
 A7R  O14  C16  N02  124.16  3.000
 A7R  N02  C16  C13  116.14  3.000
 A7R  O14  C16  C13  119.70  3.000
 A7R  H17  C17  N03  118.34  3.000
 A7R  H17  C17  C19  120.61  3.000
 A7R  N03  C17  C19  121.01  3.000
 A7R  O15  C18  N05  122.37  3.000
 A7R  N05  C18  N03  119.40  3.000
 A7R  O15  C18  N03  118.23  3.000
 A7R  H18  C19  C20  122.23  3.000
 A7R  H18  C19  C17  120.78  3.000
 A7R  C20  C19  C17  116.97  3.000
 A7R  N05  C20  N04  118.06  3.000
 A7R  N04  C20  C19  120.18  3.000
 A7R  N05  C20  C19  121.76  3.000
 A7R  C12  N01  C11  121.64  3.000
 A7R  C11  N01  C08  116.73  3.000
 A7R  C12  N01  C08  121.63  3.000
 A7R  H20  N02  H19  116.66  3.000
 A7R  H20  N02  C16  119.53  3.000
 A7R  H19  N02  C16  123.12  3.000
 A7R  C18  N03  C17  120.35  3.000
 A7R  C17  N03  C04  121.80  3.000
 A7R  C18  N03  C04  117.54  3.000
 A7R  H22  N04  H21  117.99  3.000
 A7R  H22  N04  C20  120.22  3.000
 A7R  H21  N04  C20  121.40  3.000
 A7R  C20  N05  C18  120.49  3.000
 A7R  C04  O01  C03  111.87  3.000
 A7R  C08  O02  C07  111.92  3.000
 A7R  H23  O03  C01  107.41  3.000
 A7R  H24  O04  C02  107.59  3.000
 A7R  H25  O05  C05  108.45  3.000
 A7R  H26  O06  C06  109.74  3.000
 A7R  P01  O07  C09  114.40  3.000
 A7R  P02  O08  C10  122.19  3.000
 A7R  P02  O09  P01  127.34  3.000
 A7R  O11  P01  O10  120.11  3.000
 A7R  O11  P01  O09  110.86  3.000
 A7R  O10  P01  O09  106.67  3.000
 A7R  O09  P01  O07   99.26  3.000
 A7R  O11  P01  O07  108.96  3.000
 A7R  O10  P01  O07  108.94  3.000
 A7R  O13  P02  O12  121.50  3.000
 A7R  O13  P02  O09  110.36  3.000
 A7R  O12  P02  O09  108.81  3.000
 A7R  O09  P02  O08   98.02  3.000
 A7R  O13  P02  O08  110.08  3.000
 A7R  O12  P02  O08  105.42  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
 A7R  CONST_01  C14  C12  N01  C11    0.00   0.0  0
 A7R  CONST_02  C14  C15  C13  C11    0.00   0.0  0
 A7R  CONST_03  C13  C15  C14  C12    0.00   0.0  0
 A7R  CONST_04  C13  C11  N01  C12    0.00   0.0  0
 A7R  CONST_05  N01  C12  C14  C15    0.00   0.0  0
 A7R  CONST_06  N01  C11  C13  C15    0.00   0.0  0
 A7R  CONST_07  C14  C12  N01  C08  180.00   0.0  0
 A7R  CONST_08  C13  C11  N01  C08  180.00   0.0  0
 A7R  CONST_09  N05  C18  N03  C04  180.00   0.0  0
 A7R  CONST_10  N05  C18  N03  C17    0.00   0.0  0
 A7R  CONST_11  C19  C20  N05  C18    0.00   0.0  0
 A7R  CONST_12  N03  C18  N05  C20    0.00   0.0  0
 A7R  CONST_13  C16  C13  C15  C14  180.00   0.0  0
 A7R  CONST_14  N01  C11  C13  C16  180.00   0.0  0
 A7R  CONST_15  O15  C18  N03  C04    0.00   0.0  0
 A7R  CONST_16  O15  C18  N03  C17  180.00   0.0  0
 A7R  CONST_17  N04  C20  N05  C18  180.00   0.0  0
 A7R  CONST_18  O15  C18  N05  C20  180.00   0.0  0
 A7R  CONST_19  H14  C12  N01  C08    0.00   0.0  0
 A7R  CONST_20  H13  C11  N01  C08    0.00   0.0  0
 A7R  CONST_21  H16  C15  C13  C11  180.00   0.0  0
 A7R  CONST_22  H15  C14  C15  C13  180.00   0.0  0
 A7R  CONST_23  H21  N04  C20  C19    0.00   0.0  0
 A7R  CONST_24  H22  N04  C20  C19  180.00   0.0  0
 A7R  CONST_25  H19  N02  C16  C13    0.00   0.0  0
 A7R  CONST_26  H20  N02  C16  C13  180.00   0.0  0
 A7R  Var_01    O14  C16  C13  C11  -20.66  30.0  2
 A7R  Var_02    O10  P01  O07  C09  -63.58  30.0  2
 A7R  Var_03    O12  P02  O08  C10  148.96  30.0  1
 A7R  Var_04    H9   C09  O07  P01   24.84  30.0  2
 A7R  Var_05    H11  C10  O08  P02  -27.38  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
 A7R  chir_01  C01  O03  C02  C03  negativ
 A7R  chir_02  C02  O04  C04  C01  negativ
 A7R  chir_03  C03  O01  C01  C09  positiv
 A7R  chir_04  C04  O01  N03  C02  positiv
 A7R  chir_05  C05  O05  C06  C07  negativ
 A7R  chir_06  C06  O06  C08  C05  negativ
 A7R  chir_07  C07  O02  C05  C10  positiv
 A7R  chir_08  C08  O02  N01  C06  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
 A7R  plan-1  C08  0.020
 A7R  plan-1  C11  0.020
 A7R  plan-1  C12  0.020
 A7R  plan-1  C13  0.020
 A7R  plan-1  C14  0.020
 A7R  plan-1  C15  0.020
 A7R  plan-1  C16  0.020
 A7R  plan-1  N01  0.020
 A7R  plan-1  H13  0.020
 A7R  plan-1  H14  0.020
 A7R  plan-1  H15  0.020
 A7R  plan-1  H16  0.020
 A7R  plan-2  C04  0.020
 A7R  plan-2  C17  0.020
 A7R  plan-2  C18  0.020
 A7R  plan-2  C19  0.020
 A7R  plan-2  C20  0.020
 A7R  plan-2  N03  0.020
 A7R  plan-2  N04  0.020
 A7R  plan-2  N05  0.020
 A7R  plan-2  O15  0.020
 A7R  plan-2  H17  0.020
 A7R  plan-2  H18  0.020
 A7R  plan-2  H21  0.020
 A7R  plan-2  H22  0.020
 A7R  plan-3  C13  0.020
 A7R  plan-3  C16  0.020
 A7R  plan-3  N02  0.020
 A7R  plan-3  O14  0.020
 A7R  plan-3  H19  0.020
 A7R  plan-3  H20  0.020

