# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 22:48:04 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-5'-chloranyl-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12
#
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
 A2H  A2H  '[(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-5'-chloranyl-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate'  ligand  60  38  .  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_A2H
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
 A2H  B     B   B     -1   0.620   1.8102  -0.7256   1.1603
 A2H  P     P   P      0   1.221  -4.2562  -3.6597  -1.5951
 A2H  CL    CL  CL     0  -0.165   6.8651  -0.9911   0.3230
 A2H  N1    N   N      0  -0.476  -2.1192   5.6766  -1.0290
 A2H  O1    O   O      0  -0.559   2.7207  -1.0670   2.2701
 A2H  C2    C   CR16   0   0.043  -1.2703   4.7924  -1.5472
 A2H  N3    N   N      0  -0.450  -1.0432   3.5489  -1.1633
 A2H  C4    C   CR56   0   0.487  -1.8013   3.2074  -0.1237
 A2H  C5    C   CR56   0  -0.011  -2.7316   4.0122   0.5155
 A2H  C6    C   CR6    0   0.455  -2.8746   5.3191   0.0154
 A2H  N6    N   NH2    0  -0.817  -3.7371   6.1990   0.5299
 A2H  N7    N   N      0  -0.453  -3.3388   3.3338   1.5414
 A2H  C8    C   CR15   0   0.107  -2.7850   2.1578   1.5209
 A2H  N9    N   NR5    0  -0.549  -1.8380   2.0171   0.5435
 A2H  C1'   C   CH1    0   0.181  -1.0881   0.8323   0.2238
 A2H  C10   C   CR15   0   0.040   4.0757  -0.9058   1.9702
 A2H  C11   C   CR56   0   0.072   4.1515  -0.7161   0.4761
 A2H  C12   C   CR56   0  -0.214   2.8825  -0.5399  -0.0501
 A2H  C13   C   CR6    0  -0.151   5.2766  -0.6962  -0.3371
 A2H  C14   C   CR16   0  -0.229   5.1396  -0.4730  -1.6940
 A2H  C15   C   CR16   0  -0.406   3.8761  -0.2591  -2.2378
 A2H  C16   C   CR6    0   0.288   2.7482  -0.2866  -1.4165
 A2H  C17   C   CH2    0  -0.285   4.6513   0.2954   2.7193
 A2H  N18   N   NH2    0  -0.804   4.5246   0.1019   4.1550
 A2H  O19   O   O2     0  -0.462   1.4946  -0.0771  -1.8732
 A2H  O1P   O   O      0  -0.899  -4.6445  -3.4234  -3.0487
 A2H  C2'   C   CH1    0  -0.027  -0.3485   0.1841   1.4102
 A2H  O2'   O   OC2    0  -0.567   1.0029   0.4738   1.4532
 A2H  C20   C   CH2    0  -0.186   1.2952   0.1990  -3.2491
 A2H  C21   C   CH3    0  -0.697  -0.1689   0.4989  -3.4739
 A2H  O2P   O   OP    -1  -0.906  -5.2963  -3.2216  -0.5694
 A2H  C3'   C   CH1    0  -0.008  -0.4737  -1.3228   1.1131
 A2H  O3'   O   OC2    0  -0.566   0.8239  -1.7994   0.9823
 A2H  O3P   O   OP    -1  -0.907  -3.6293  -5.0197  -1.3041
 A2H  C4'   C   CH1    0  -0.012  -1.3078  -1.3888  -0.1773
 A2H  O4'   O   O2     0  -0.502  -1.9839  -0.1369  -0.2448
 A2H  C5'   C   CH2    0  -0.140  -2.3128  -2.5127  -0.2016
 A2H  O5'   O   O2     0  -0.656  -2.9760  -2.5427  -1.4263
 A2H  HN6   H   HNH2   0   0.402  -3.7459   7.1474   0.1961
 A2H  HN6A  H   HNH2   0   0.410  -4.2414   5.9918   1.3740
 A2H  H8    H   HCR5   0   0.298  -3.0287   1.3496   2.1946
 A2H  H1'   H   HCH1   0   0.259  -0.3572   1.1168  -0.5394
 A2H  H10   H   HCR5   0   0.200   4.6439  -1.7970   2.2806
 A2H  H14   H   HCR6   0   0.268   6.0062  -0.4637  -2.3419
 A2H  H15   H   HCR6   0   0.273   3.8046  -0.0836  -3.3028
 A2H  H17   H   HCH2   0   0.209   5.7114   0.3980   2.4782
 A2H  H17A  H   HCH2   0   0.193   4.1522   1.2027   2.3464
 A2H  HN18  H   HNH2   0   0.344   4.9065   0.9055   4.6367
 A2H  HN1A  H   HNH2   0   0.338   3.5413   0.0803   4.3946
 A2H  H2'   H   HCH1   0   0.229  -0.8413   0.4602   2.3530
 A2H  H20   H   HCH2   0   0.216   1.9016   1.0578  -3.5588
 A2H  H20A  H   HCH2   0   0.216   1.6097  -0.6576  -3.8561
 A2H  H21   H   HCH3   0   0.235  -0.8026  -0.3308  -3.1601
 A2H  H21A  H   HCH3   0   0.239  -0.4787   1.3951  -2.9348
 A2H  H21B  H   HCH3   0   0.237  -0.3406   0.6700  -4.5367
 A2H  H3'   H   HCH1   0   0.210  -1.0064  -1.8465   1.9209
 A2H  H4'   H   HCH1   0   0.222  -0.6216  -1.4848  -1.0286
 A2H  H5'   H   HCH2   0   0.175  -1.7619  -3.4457  -0.0091
 A2H  H5'A  H   HCH2   0   0.169  -3.0070  -2.3837   0.6430
 A2H  H2    H   HCR6   0   0.250  -0.6905   5.1452  -2.3937

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
 A2H  B    O1    single    1.476  0.020  1.476
 A2H  B    C12   single    1.628  0.020  1.628
 A2H  B    O2'   single    1.475  0.020  1.475
 A2H  B    O3'   single    1.469  0.020  1.469
 A2H  P    O1P   deloc     1.523  0.020  1.523
 A2H  P    O2P   deloc     1.525  0.020  1.525
 A2H  P    O3P   deloc     1.526  0.020  1.526
 A2H  P    O5'   single    1.707  0.020  1.707
 A2H  CL   C13   single    1.745  0.020  1.745
 A2H  N1   C2    aromatic  1.331  0.020  1.331
 A2H  N1   C6    aromatic  1.338  0.020  1.338
 A2H  O1   C10   single    1.397  0.020  1.397
 A2H  C2   N3    aromatic  1.321  0.020  1.321
 A2H  N3   C4    aromatic  1.331  0.020  1.331
 A2H  C4   C5    aromatic  1.386  0.020  1.386
 A2H  C4   N9    aromatic  1.365  0.020  1.365
 A2H  C5   C6    aromatic  1.407  0.020  1.407
 A2H  C5   N7    aromatic  1.372  0.020  1.372
 A2H  C6   N6    single    1.335  0.020  1.335
 A2H  N7   C8    aromatic  1.300  0.020  1.300
 A2H  C8   N9    aromatic  1.368  0.020  1.368
 A2H  N9   C1'   single    1.438  0.020  1.438
 A2H  C1'  C2'   single    1.541  0.020  1.541
 A2H  C1'  O4'   single    1.401  0.020  1.401
 A2H  C10  C11   single    1.508  0.020  1.508
 A2H  C10  C17   single    1.528  0.020  1.528
 A2H  C11  C12   aromatic  1.385  0.020  1.385
 A2H  C11  C13   aromatic  1.388  0.020  1.388
 A2H  C12  C16   aromatic  1.396  0.020  1.396
 A2H  C13  C14   aromatic  1.382  0.020  1.382
 A2H  C14  C15   aromatic  1.392  0.020  1.392
 A2H  C15  C16   aromatic  1.396  0.020  1.396
 A2H  C16  O19   single    1.351  0.020  1.351
 A2H  C17  N18   single    1.454  0.020  1.454
 A2H  O19  C20   single    1.417  0.020  1.417
 A2H  C2'  O2'   single    1.383  0.020  1.383
 A2H  C2'  C3'   single    1.541  0.020  1.541
 A2H  C20  C21   single    1.511  0.020  1.511
 A2H  C3'  O3'   single    1.389  0.020  1.389
 A2H  C3'  C4'   single    1.538  0.020  1.538
 A2H  C4'  O4'   single    1.424  0.020  1.424
 A2H  C4'  C5'   single    1.508  0.020  1.508
 A2H  C5'  O5'   single    1.393  0.020  1.393
 A2H  C2   H2    single    0.930  0.020  1.080
 A2H  N6   HN6   single    0.860  0.020  1.020
 A2H  N6   HN6A  single    0.860  0.020  1.020
 A2H  C8   H8    single    0.930  0.020  1.080
 A2H  C1'  H1'   single    0.970  0.020  1.090
 A2H  C10  H10   single    0.970  0.020  1.090
 A2H  C14  H14   single    0.930  0.020  1.080
 A2H  C15  H15   single    0.930  0.020  1.080
 A2H  C17  H17   single    0.970  0.020  1.090
 A2H  C17  H17A  single    0.970  0.020  1.090
 A2H  N18  HN18  single    0.890  0.020  1.040
 A2H  N18  HN1A  single    0.890  0.020  1.040
 A2H  C2'  H2'   single    0.970  0.020  1.090
 A2H  C20  H20   single    0.970  0.020  1.090
 A2H  C20  H20A  single    0.970  0.020  1.090
 A2H  C21  H21   single    0.970  0.020  1.090
 A2H  C21  H21A  single    0.970  0.020  1.090
 A2H  C21  H21B  single    0.970  0.020  1.090
 A2H  C3'  H3'   single    0.970  0.020  1.090
 A2H  C4'  H4'   single    0.970  0.020  1.090
 A2H  C5'  H5'   single    0.970  0.020  1.090
 A2H  C5'  H5'A  single    0.970  0.020  1.090

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
 A2H  O3'   B    O2'   104.54  3.000
 A2H  O3'   B    C12   115.82  3.000
 A2H  O2'   B    C12   114.55  3.000
 A2H  O3'   B    O1    109.65  3.000
 A2H  O2'   B    O1    112.11  3.000
 A2H  C12   B    O1    100.32  3.000
 A2H  O5'   P    O3P   104.85  3.000
 A2H  O5'   P    O2P   104.89  3.000
 A2H  O3P   P    O2P   114.08  3.000
 A2H  O5'   P    O1P   100.61  3.000
 A2H  O3P   P    O1P   115.16  3.000
 A2H  O2P   P    O1P   115.05  3.000
 A2H  C6    N1   C2    119.12  3.000
 A2H  C10   O1   B     114.22  3.000
 A2H  H2    C2   N3    116.16  3.000
 A2H  H2    C2   N1    115.38  3.000
 A2H  N3    C2   N1    128.45  3.000
 A2H  C4    N3   C2    111.75  3.000
 A2H  N9    C4   C5    105.24  3.000
 A2H  N9    C4   N3    128.37  3.000
 A2H  C5    C4   N3    126.39  3.000
 A2H  N7    C5   C6    132.88  3.000
 A2H  N7    C5   C4    110.78  3.000
 A2H  C6    C5   C4    116.34  3.000
 A2H  N6    C6   C5    122.75  3.000
 A2H  N6    C6   N1    119.31  3.000
 A2H  C5    C6   N1    117.94  3.000
 A2H  HN6A  N6   HN6   117.97  3.000
 A2H  HN6A  N6   C6    120.79  3.000
 A2H  HN6   N6   C6    119.95  3.000
 A2H  C8    N7   C5    104.30  3.000
 A2H  H8    C8   N9    121.66  3.000
 A2H  H8    C8   N7    124.82  3.000
 A2H  N9    C8   N7    113.52  3.000
 A2H  C1'   N9   C8    127.19  3.000
 A2H  C1'   N9   C4    126.56  3.000
 A2H  C8    N9   C4    106.15  3.000
 A2H  H1'   C1'  O4'   111.95  3.000
 A2H  H1'   C1'  C2'   109.01  3.000
 A2H  O4'   C1'  C2'   105.87  3.000
 A2H  H1'   C1'  N9    106.81  3.000
 A2H  O4'   C1'  N9    108.12  3.000
 A2H  C2'   C1'  N9    115.19  3.000
 A2H  H10   C10  C17   107.67  3.000
 A2H  H10   C10  C11   110.80  3.000
 A2H  C17   C10  C11   111.58  3.000
 A2H  H10   C10  O1    110.27  3.000
 A2H  C17   C10  O1    110.53  3.000
 A2H  C11   C10  O1    106.02  3.000
 A2H  C13   C11  C12   121.21  3.000
 A2H  C13   C11  C10   128.53  3.000
 A2H  C12   C11  C10   110.27  3.000
 A2H  C16   C12  C11   118.89  3.000
 A2H  C16   C12  B     133.24  3.000
 A2H  C11   C12  B     107.85  3.000
 A2H  C14   C13  C11   119.81  3.000
 A2H  C14   C13  CL    119.27  3.000
 A2H  C11   C13  CL    120.91  3.000
 A2H  H14   C14  C15   119.45  3.000
 A2H  H14   C14  C13   120.66  3.000
 A2H  C15   C14  C13   119.89  3.000
 A2H  H15   C15  C16   121.95  3.000
 A2H  H15   C15  C14   118.00  3.000
 A2H  C16   C15  C14   120.04  3.000
 A2H  O19   C16  C15   123.24  3.000
 A2H  O19   C16  C12   116.64  3.000
 A2H  C15   C16  C12   120.12  3.000
 A2H  H17A  C17  H17   106.73  3.000
 A2H  H17A  C17  N18   113.88  3.000
 A2H  H17   C17  N18   108.36  3.000
 A2H  H17A  C17  C10   108.12  3.000
 A2H  H17   C17  C10   109.35  3.000
 A2H  N18   C17  C10   110.28  3.000
 A2H  HN1A  N18  HN18  105.72  3.000
 A2H  HN1A  N18  C17   108.73  3.000
 A2H  HN18  N18  C17   109.35  3.000
 A2H  C20   O19  C16   119.28  3.000
 A2H  H2'   C2'  C3'   112.00  3.000
 A2H  H2'   C2'  O2'   111.03  3.000
 A2H  C3'   C2'  O2'   106.87  3.000
 A2H  H2'   C2'  C1'   109.85  3.000
 A2H  C3'   C2'  C1'   102.94  3.000
 A2H  O2'   C2'  C1'   113.88  3.000
 A2H  C2'   O2'  B     111.00  3.000
 A2H  H20A  C20  H20   107.29  3.000
 A2H  H20A  C20  C21   110.53  3.000
 A2H  H20   C20  C21   109.79  3.000
 A2H  H20A  C20  O19   110.18  3.000
 A2H  H20   C20  O19   110.44  3.000
 A2H  C21   C20  O19   108.62  3.000
 A2H  H21B  C21  H21A  107.95  3.000
 A2H  H21B  C21  H21   107.97  3.000
 A2H  H21A  C21  H21   108.54  3.000
 A2H  H21B  C21  C20   109.19  3.000
 A2H  H21A  C21  C20   111.39  3.000
 A2H  H21   C21  C20   111.67  3.000
 A2H  H3'   C3'  C4'   109.46  3.000
 A2H  H3'   C3'  O3'   110.99  3.000
 A2H  C4'   C3'  O3'   114.40  3.000
 A2H  H3'   C3'  C2'   111.30  3.000
 A2H  C4'   C3'  C2'   104.35  3.000
 A2H  O3'   C3'  C2'   106.13  3.000
 A2H  C3'   O3'  B     111.41  3.000
 A2H  H4'   C4'  C5'   109.81  3.000
 A2H  H4'   C4'  O4'   109.69  3.000
 A2H  C5'   C4'  O4'   109.75  3.000
 A2H  H4'   C4'  C3'   108.39  3.000
 A2H  C5'   C4'  C3'   114.01  3.000
 A2H  O4'   C4'  C3'   105.04  3.000
 A2H  C4'   O4'  C1'   106.78  3.000
 A2H  H5'A  C5'  H5'   106.31  3.000
 A2H  H5'A  C5'  O5'   112.13  3.000
 A2H  H5'   C5'  O5'   111.96  3.000
 A2H  H5'A  C5'  C4'   108.69  3.000
 A2H  H5'   C5'  C4'   107.19  3.000
 A2H  O5'   C5'  C4'   110.34  3.000
 A2H  C5'   O5'  P     117.26  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
 A2H  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 A2H  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 A2H  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 A2H  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 A2H  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 A2H  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 A2H  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 A2H  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 A2H  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 A2H  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 A2H  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 A2H  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 A2H  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 A2H  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 A2H  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 A2H  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 A2H  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 A2H  CONST_18  C15   C16  C12  C11     0.00   0.0  0
 A2H  CONST_19  C15   C14  C13  C11     0.00   0.0  0
 A2H  CONST_20  C14   C13  C11  C12     0.00   0.0  0
 A2H  CONST_21  C14   C15  C16  C12     0.00   0.0  0
 A2H  CONST_22  C16   C12  C11  C13     0.00   0.0  0
 A2H  CONST_23  C16   C15  C14  C13     0.00   0.0  0
 A2H  CONST_24  C1'   N9   C4   N3      0.00   0.0  0
 A2H  CONST_25  C1'   N9   C4   C5    180.00   0.0  0
 A2H  CONST_26  C1'   N9   C8   N7    180.00   0.0  0
 A2H  CONST_27  O19   C16  C12  B       0.00   0.0  0
 A2H  CONST_28  C10   C11  C13  CL      0.00   0.0  0
 A2H  CONST_29  C12   C11  C13  CL    180.00   0.0  0
 A2H  CONST_30  C15   C14  C13  CL    180.00   0.0  0
 A2H  CONST_31  N6    C6   N1   C2    180.00   0.0  0
 A2H  CONST_32  N6    C6   C5   C4    180.00   0.0  0
 A2H  CONST_33  N7    C5   C6   N6      0.00   0.0  0
 A2H  CONST_34  O19   C16  C12  C11   180.00   0.0  0
 A2H  CONST_35  O19   C16  C15  C14   180.00   0.0  0
 A2H  CONST_36  H2    C2   N3   C4    180.00   0.0  0
 A2H  CONST_37  H8    C8   N9   C4    180.00   0.0  0
 A2H  CONST_38  H14   C14  C13  C11   180.00   0.0  0
 A2H  CONST_39  H15   C15  C16  C12   180.00   0.0  0
 A2H  CONST_40  HN6   N6   C6   N1      0.00   0.0  0
 A2H  CONST_41  HN6A  N6   C6   N1    180.00   0.0  0
 A2H  Var_01    C11   C12  B    O1     -2.59  30.0  2
 A2H  Var_02    C12   B    O1   C10     9.36  30.0  3
 A2H  Var_03    C4'   C5'  O5'  P    -174.56  30.0  1
 A2H  Var_04    C21   C20  O19  C16  -175.58  30.0  3
 A2H  Var_05    HN18  N18  C17  C10  -179.81  30.0  3
 A2H  Var_06    H21   C21  C20  O19   -58.22  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
 A2H  chir_01  C1'  N9   C2'  O4'  negativ
 A2H  chir_02  C10  O1   C11  C17  negativ
 A2H  chir_03  C2'  O2'  C1'  C3'  negativ
 A2H  chir_04  C3'  O3'  C4'  C2'  positiv
 A2H  chir_05  C4'  O4'  C5'  C3'  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
 A2H  plan-1  B     0.020
 A2H  plan-1  CL    0.020
 A2H  plan-1  C10   0.020
 A2H  plan-1  C11   0.020
 A2H  plan-1  C12   0.020
 A2H  plan-1  C13   0.020
 A2H  plan-1  C14   0.020
 A2H  plan-1  C15   0.020
 A2H  plan-1  C16   0.020
 A2H  plan-1  O19   0.020
 A2H  plan-1  H14   0.020
 A2H  plan-1  H15   0.020
 A2H  plan-2  N1    0.020
 A2H  plan-2  C2    0.020
 A2H  plan-2  N3    0.020
 A2H  plan-2  C4    0.020
 A2H  plan-2  C5    0.020
 A2H  plan-2  C6    0.020
 A2H  plan-2  N6    0.020
 A2H  plan-2  N7    0.020
 A2H  plan-2  C8    0.020
 A2H  plan-2  N9    0.020
 A2H  plan-2  C1'   0.020
 A2H  plan-2  H8    0.020
 A2H  plan-2  H2    0.020
 A2H  plan-3  C6    0.020
 A2H  plan-3  N6    0.020
 A2H  plan-3  HN6   0.020
 A2H  plan-3  HN6A  0.020

