# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 03:31:56 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: (2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl acetate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O
#
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
 XYQ  XYQ  '(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl acetate (non-preferred name)'  ligand  62  39  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XYQ
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
 XYQ  O5    O  O      0  -0.438  -6.1592  -0.0125  -2.8498
 XYQ  CH    C  C      0   0.568  -6.1225   1.1859  -2.7668
 XYQ  CH3   C  CH3    0  -0.772  -6.0118   2.1398  -3.9152
 XYQ  OH    O  O2     0  -0.479  -6.1817   1.8444  -1.5994
 XYQ  C1N   C  CH1    0   0.305  -6.3229   1.0995  -0.4093
 XYQ  C2N   C  CH1    0  -0.106  -6.7056   2.0542   0.7261
 XYQ  C3N   C  CH1    0   0.007  -6.0506   1.3345   1.9049
 XYQ  O3N   O  OH1    0  -0.657  -5.7926   2.1162   3.0291
 XYQ  O2N   O  OH1    0  -0.659  -6.1093   3.3135   0.6056
 XYQ  O4N   O  O2     0  -0.500  -5.1026   0.5124  -0.0591
 XYQ  C4N   C  CH1    0  -0.002  -4.7462   0.8441   1.2789
 XYQ  C5N   C  CH2    0  -0.146  -4.1801  -0.3639   1.9820
 XYQ  O5N   O  O2     0  -0.619  -2.9344  -0.6973   1.4091
 XYQ  PN    P  P      0   1.345  -2.2961  -2.1592   1.8212
 XYQ  ON2   O  OP    -1  -0.789  -3.0521  -3.2454   1.1253
 XYQ  ON1   O  O      0  -0.802  -2.0782  -2.2094   3.3006
 XYQ  ON3   O  O2     0  -0.734  -0.8811  -1.8649   1.0367
 XYQ  PA    P  P      0   1.352   0.5137  -2.6593   1.3587
 XYQ  OA2   O  OP    -1  -0.772   1.4133  -1.7868   2.1830
 XYQ  O5A   O  O2     0  -0.614   1.0217  -2.6337  -0.2063
 XYQ  C5A   C  CH2    0  -0.150   2.2975  -3.1620  -0.4784
 XYQ  C4A   C  CH1    0  -0.044   2.8761  -2.4549  -1.6897
 XYQ  O4A   O  O2     0  -0.491   2.8983  -1.0375  -1.4920
 XYQ  C1A   C  CH1    0   0.226   4.2079  -0.5791  -1.3357
 XYQ  N9    N  NR5    0  -0.542   4.2508   0.3766  -0.2538
 XYQ  C8    C  CR15   0   0.070   3.6072   0.3001   0.9542
 XYQ  N7    N  N      0  -0.459   3.8766   1.3047   1.7374
 XYQ  C5    C  CR56   0  -0.012   4.7440   2.0831   1.0165
 XYQ  C4    C  CR56   0   0.487   4.9885   1.5245  -0.2284
 XYQ  N3    N  N      0  -0.455   5.7741   2.0262  -1.1795
 XYQ  C2    C  CR16   0   0.040   6.3289   3.1653  -0.8047
 XYQ  N1    N  N      0  -0.475   6.1928   3.8127   0.3500
 XYQ  C6    C  CR6    0   0.453   5.3985   3.2966   1.2949
 XYQ  N6    N  NH2    0  -0.818   5.2587   3.9409   2.4548
 XYQ  C2A   C  CH1    0  -0.050   5.0644  -1.8232  -1.0959
 XYQ  C3A   C  CH1    0  -0.032   4.3207  -2.8612  -1.9416
 XYQ  O3A   O  OH1    0  -0.668   4.6114  -2.7003  -3.3053
 XYQ  O2A   O  OH1    0  -0.652   6.3822  -1.5779  -1.4853
 XYQ  OA1   O  O      0  -0.793   0.2436  -4.0676   1.7820
 XYQ  HH31  H  HCH3   0   0.265  -5.9553   1.5985  -4.8550
 XYQ  HH32  H  HCH3   0   0.276  -6.8749   2.8059  -3.9372
 XYQ  HH33  H  HCH3   0   0.276  -5.1239   2.7632  -3.8069
 XYQ  H1N   H  HCH1   0   0.237  -7.0844   0.3259  -0.5492
 XYQ  H2N   H  HCH1   0   0.253  -7.7956   2.1227   0.8256
 XYQ  H3N   H  HCH1   0   0.235  -6.6729   0.4620   2.1549
 XYQ  HO3N  H  HOH1   0   0.461  -6.6123   2.2333   3.5185
 XYQ  HO2N  H  HOH1   0   0.457  -6.4775   3.7596  -0.1635
 XYQ  H4N   H  HCH1   0   0.233  -4.0040   1.6533   1.2843
 XYQ  H5N1  H  HCH2   0   0.218  -4.0705  -0.1226   3.0454
 XYQ  H5N2  H  HCH2   0   0.207  -4.8975  -1.1908   1.9042
 XYQ  H5A1  H  HCH2   0   0.206   2.9737  -3.0551   0.3795
 XYQ  H5A2  H  HCH2   0   0.230   2.2380  -4.2327  -0.7042
 XYQ  H4A   H  HCH1   0   0.263   2.2499  -2.6640  -2.5624
 XYQ  H1A   H  HCH1   0   0.257   4.5613  -0.0485  -2.2273
 XYQ  H8    H  HCR5   0   0.324   2.9274  -0.5071   1.2036
 XYQ  H2    H  HCR6   0   0.250   6.9838   3.6388  -1.5287
 XYQ  HN61  H  HNH2   0   0.411   4.6562   3.5869   3.1766
 XYQ  HN62  H  HNH2   0   0.402   5.7317   4.8137   2.6119
 XYQ  H2A   H  HCH1   0   0.249   5.0020  -2.1094  -0.0388
 XYQ  H3A   H  HCH1   0   0.252   4.5209  -3.8860  -1.6011
 XYQ  HO3A  H  HOH1   0   0.449   5.5680  -2.6166  -3.3961
 XYQ  HO2A  H  HOH1   0   0.469   6.9531  -2.2401  -1.0829

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
 XYQ  O5   CH    double    1.202  0.020  1.202
 XYQ  CH   CH3   single    1.497  0.020  1.497
 XYQ  CH   OH    single    1.342  0.020  1.342
 XYQ  CH3  HH31  single    0.970  0.020  1.090
 XYQ  CH3  HH32  single    0.970  0.020  1.090
 XYQ  CH3  HH33  single    0.970  0.020  1.090
 XYQ  OH   C1N   single    1.411  0.020  1.411
 XYQ  C1N  C2N   single    1.532  0.020  1.532
 XYQ  C1N  O4N   single    1.399  0.020  1.399
 XYQ  C1N  H1N   single    0.970  0.020  1.090
 XYQ  C2N  C3N   single    1.529  0.020  1.529
 XYQ  C2N  O2N   single    1.399  0.020  1.399
 XYQ  C2N  H2N   single    0.970  0.020  1.090
 XYQ  C3N  O3N   single    1.393  0.020  1.393
 XYQ  C3N  C4N   single    1.528  0.020  1.528
 XYQ  C3N  H3N   single    0.970  0.020  1.090
 XYQ  O3N  HO3N  single    0.850  0.020  0.980
 XYQ  O2N  HO2N  single    0.850  0.020  0.980
 XYQ  O4N  C4N   single    1.424  0.020  1.424
 XYQ  C4N  C5N   single    1.508  0.020  1.508
 XYQ  C4N  H4N   single    0.970  0.020  1.090
 XYQ  C5N  O5N   single    1.411  0.020  1.411
 XYQ  C5N  H5N1  single    0.970  0.020  1.090
 XYQ  C5N  H5N2  single    0.970  0.020  1.090
 XYQ  O5N  PN    single    1.648  0.020  1.648
 XYQ  PN   ON2   deloc     1.495  0.020  1.495
 XYQ  PN   ON1   deloc     1.496  0.020  1.496
 XYQ  PN   ON3   single    1.644  0.020  1.644
 XYQ  ON3  PA    single    1.637  0.020  1.637
 XYQ  PA   OA2   deloc     1.500  0.020  1.500
 XYQ  PA   O5A   single    1.646  0.020  1.646
 XYQ  PA   OA1   deloc     1.495  0.020  1.495
 XYQ  O5A  C5A   single    1.407  0.020  1.407
 XYQ  C5A  C4A   single    1.517  0.020  1.517
 XYQ  C5A  H5A1  single    0.970  0.020  1.090
 XYQ  C5A  H5A2  single    0.970  0.020  1.090
 XYQ  C4A  O4A   single    1.431  0.020  1.431
 XYQ  C4A  C3A   single    1.522  0.020  1.522
 XYQ  C4A  H4A   single    0.970  0.020  1.090
 XYQ  O4A  C1A   single    1.396  0.020  1.396
 XYQ  C1A  N9    single    1.444  0.020  1.444
 XYQ  C1A  C2A   single    1.529  0.020  1.529
 XYQ  C1A  H1A   single    0.970  0.020  1.090
 XYQ  N9   C8    aromatic  1.371  0.020  1.371
 XYQ  N9   C4    aromatic  1.365  0.020  1.365
 XYQ  C8   N7    aromatic  1.302  0.020  1.302
 XYQ  C8   H8    single    0.930  0.020  1.080
 XYQ  N7   C5    aromatic  1.370  0.020  1.370
 XYQ  C5   C4    aromatic  1.386  0.020  1.386
 XYQ  C5   C6    aromatic  1.407  0.020  1.407
 XYQ  C4   N3    aromatic  1.332  0.020  1.332
 XYQ  N3   C2    aromatic  1.321  0.020  1.321
 XYQ  C2   N1    aromatic  1.331  0.020  1.331
 XYQ  C2   H2    single    0.930  0.020  1.080
 XYQ  N1   C6    aromatic  1.338  0.020  1.338
 XYQ  C6   N6    single    1.334  0.020  1.334
 XYQ  N6   HN61  single    0.860  0.020  1.020
 XYQ  N6   HN62  single    0.860  0.020  1.020
 XYQ  C2A  C3A   single    1.532  0.020  1.532
 XYQ  C2A  O2A   single    1.396  0.020  1.396
 XYQ  C2A  H2A   single    0.970  0.020  1.090
 XYQ  C3A  O3A   single    1.404  0.020  1.404
 XYQ  C3A  H3A   single    0.970  0.020  1.090
 XYQ  O3A  HO3A  single    0.850  0.020  0.980
 XYQ  O2A  HO2A  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
 XYQ  OH    CH   CH3   110.98  3.000
 XYQ  OH    CH   O5    123.24  3.000
 XYQ  CH3   CH   O5    125.78  3.000
 XYQ  HH33  CH3  HH32  107.29  3.000
 XYQ  HH33  CH3  HH31  109.19  3.000
 XYQ  HH32  CH3  HH31  109.16  3.000
 XYQ  HH33  CH3  CH    110.38  3.000
 XYQ  HH32  CH3  CH    110.25  3.000
 XYQ  HH31  CH3  CH    110.49  3.000
 XYQ  C1N   OH   CH    118.64  3.000
 XYQ  H1N   C1N  O4N   110.02  3.000
 XYQ  H1N   C1N  C2N   111.18  3.000
 XYQ  O4N   C1N  C2N   107.10  3.000
 XYQ  H1N   C1N  OH    109.57  3.000
 XYQ  O4N   C1N  OH    110.21  3.000
 XYQ  C2N   C1N  OH    108.73  3.000
 XYQ  H2N   C2N  O2N   112.05  3.000
 XYQ  H2N   C2N  C3N   112.66  3.000
 XYQ  O2N   C2N  C3N   107.92  3.000
 XYQ  H2N   C2N  C1N   110.76  3.000
 XYQ  O2N   C2N  C1N   113.00  3.000
 XYQ  C3N   C2N  C1N    99.85  3.000
 XYQ  H3N   C3N  C4N   108.75  3.000
 XYQ  H3N   C3N  O3N   111.49  3.000
 XYQ  C4N   C3N  O3N   110.65  3.000
 XYQ  H3N   C3N  C2N   107.83  3.000
 XYQ  C4N   C3N  C2N   101.59  3.000
 XYQ  O3N   C3N  C2N   115.94  3.000
 XYQ  HO3N  O3N  C3N   108.72  3.000
 XYQ  HO2N  O2N  C2N   108.84  3.000
 XYQ  C4N   O4N  C1N   110.85  3.000
 XYQ  H4N   C4N  C5N   109.53  3.000
 XYQ  H4N   C4N  O4N   110.21  3.000
 XYQ  C5N   C4N  O4N   110.22  3.000
 XYQ  H4N   C4N  C3N   109.78  3.000
 XYQ  C5N   C4N  C3N   112.74  3.000
 XYQ  O4N   C4N  C3N   104.25  3.000
 XYQ  H5N2  C5N  H5N1  107.46  3.000
 XYQ  H5N2  C5N  O5N   111.73  3.000
 XYQ  H5N1  C5N  O5N   110.96  3.000
 XYQ  H5N2  C5N  C4N   108.97  3.000
 XYQ  H5N1  C5N  C4N   108.27  3.000
 XYQ  O5N   C5N  C4N   109.35  3.000
 XYQ  PN    O5N  C5N   116.75  3.000
 XYQ  ON3   PN   ON1   110.63  3.000
 XYQ  ON3   PN   ON2   110.06  3.000
 XYQ  ON1   PN   ON2   120.63  3.000
 XYQ  ON3   PN   O5N    93.17  3.000
 XYQ  ON1   PN   O5N   109.48  3.000
 XYQ  ON2   PN   O5N   109.40  3.000
 XYQ  PA    ON3  PN    123.54  3.000
 XYQ  OA1   PA   O5A   109.86  3.000
 XYQ  OA1   PA   OA2   120.04  3.000
 XYQ  O5A   PA   OA2   109.17  3.000
 XYQ  OA1   PA   ON3   111.03  3.000
 XYQ  O5A   PA   ON3    93.93  3.000
 XYQ  OA2   PA   ON3   109.68  3.000
 XYQ  C5A   O5A  PA    117.25  3.000
 XYQ  H5A2  C5A  H5A1  106.83  3.000
 XYQ  H5A2  C5A  C4A   108.15  3.000
 XYQ  H5A1  C5A  C4A   110.10  3.000
 XYQ  H5A2  C5A  O5A   110.94  3.000
 XYQ  H5A1  C5A  O5A   111.77  3.000
 XYQ  C4A   C5A  O5A   108.97  3.000
 XYQ  H4A   C4A  C3A   111.12  3.000
 XYQ  H4A   C4A  O4A   107.96  3.000
 XYQ  C3A   C4A  O4A   105.82  3.000
 XYQ  H4A   C4A  C5A   109.23  3.000
 XYQ  C3A   C4A  C5A   111.70  3.000
 XYQ  O4A   C4A  C5A   110.92  3.000
 XYQ  C1A   O4A  C4A   110.81  3.000
 XYQ  H1A   C1A  C2A   109.92  3.000
 XYQ  H1A   C1A  N9    106.23  3.000
 XYQ  C2A   C1A  N9    113.84  3.000
 XYQ  H1A   C1A  O4A   111.73  3.000
 XYQ  C2A   C1A  O4A   106.00  3.000
 XYQ  N9    C1A  O4A   109.21  3.000
 XYQ  C4    N9   C8    106.52  3.000
 XYQ  C4    N9   C1A   125.92  3.000
 XYQ  C8    N9   C1A   127.53  3.000
 XYQ  H8    C8   N7    124.45  3.000
 XYQ  H8    C8   N9    122.58  3.000
 XYQ  N7    C8   N9    112.94  3.000
 XYQ  C5    N7   C8    104.64  3.000
 XYQ  C6    C5   C4    116.32  3.000
 XYQ  C6    C5   N7    132.87  3.000
 XYQ  C4    C5   N7    110.81  3.000
 XYQ  N3    C4   C5    126.41  3.000
 XYQ  N3    C4   N9    128.50  3.000
 XYQ  C5    C4   N9    105.09  3.000
 XYQ  C2    N3   C4    111.71  3.000
 XYQ  H2    C2   N1    115.37  3.000
 XYQ  H2    C2   N3    116.13  3.000
 XYQ  N1    C2   N3    128.50  3.000
 XYQ  C6    N1   C2    119.07  3.000
 XYQ  N6    C6   N1    119.33  3.000
 XYQ  N6    C6   C5    122.68  3.000
 XYQ  N1    C6   C5    117.99  3.000
 XYQ  HN62  N6   HN61  118.42  3.000
 XYQ  HN62  N6   C6    120.39  3.000
 XYQ  HN61  N6   C6    121.15  3.000
 XYQ  H2A   C2A  O2A   111.62  3.000
 XYQ  H2A   C2A  C3A   109.12  3.000
 XYQ  O2A   C2A  C3A   115.06  3.000
 XYQ  H2A   C2A  C1A   109.35  3.000
 XYQ  O2A   C2A  C1A   110.00  3.000
 XYQ  C3A   C2A  C1A   101.12  3.000
 XYQ  H3A   C3A  O3A   111.74  3.000
 XYQ  H3A   C3A  C2A   111.88  3.000
 XYQ  O3A   C3A  C2A   110.99  3.000
 XYQ  H3A   C3A  C4A   111.77  3.000
 XYQ  O3A   C3A  C4A   109.07  3.000
 XYQ  C2A   C3A  C4A   100.87  3.000
 XYQ  HO3A  O3A  C3A   107.86  3.000
 XYQ  HO2A  O2A  C2A   108.81  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
 XYQ  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 XYQ  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 XYQ  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 XYQ  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 XYQ  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 XYQ  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 XYQ  CONST_07  C4    C5   N7   C8      0.00   0.0  0
 XYQ  CONST_08  C6    C5   N7   C8    180.00   0.0  0
 XYQ  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 XYQ  CONST_10  N3    C4   C5   N7    180.00   0.0  0
 XYQ  CONST_11  N1    C6   C5   N7    180.00   0.0  0
 XYQ  CONST_12  C2    N3   C4   C5      0.00   0.0  0
 XYQ  CONST_13  C2    N1   C6   C5      0.00   0.0  0
 XYQ  CONST_14  N1    C6   C5   C4      0.00   0.0  0
 XYQ  CONST_15  N1    C2   N3   C4      0.00   0.0  0
 XYQ  CONST_16  C6    C5   C4   N3      0.00   0.0  0
 XYQ  CONST_17  C6    N1   C2   N3      0.00   0.0  0
 XYQ  CONST_18  N7    C8   N9   C1A   180.00   0.0  0
 XYQ  CONST_19  C5    C4   N9   C1A   180.00   0.0  0
 XYQ  CONST_20  N3    C4   N9   C1A     0.00   0.0  0
 XYQ  CONST_21  N6    C6   C5   N7      0.00   0.0  0
 XYQ  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 XYQ  CONST_23  N6    C6   N1   C2    180.00   0.0  0
 XYQ  CONST_24  H8    C8   N9   C1A     0.00   0.0  0
 XYQ  CONST_25  H2    C2   N3   C4    180.00   0.0  0
 XYQ  CONST_26  HN61  N6   C6   C5      0.00   0.0  0
 XYQ  CONST_27  HN62  N6   C6   C5    180.00   0.0  0
 XYQ  Var_01    C4A   C5A  O5A  PA   -151.01  30.0  3
 XYQ  Var_02    ON2   PN   O5N  C5N    73.78  30.0  3
 XYQ  Var_03    OA2   PA   ON3  PN   -102.65  30.0  3
 XYQ  Var_04    HH31  CH3  CH   O5     -0.70  30.0  3
 XYQ  Var_05    H5N1  C5N  O5N  PN     72.76  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
 XYQ  chir_01  C1N  OH   C2N  O4N  positiv
 XYQ  chir_02  C2N  O2N  C3N  C1N  positiv
 XYQ  chir_03  C3N  O3N  C2N  C4N  negativ
 XYQ  chir_04  C4N  O4N  C3N  C5N  negativ
 XYQ  chir_07  C4A  C5A  O4A  C3A  negativ
 XYQ  chir_08  C1A  O4A  N9   C2A  negativ
 XYQ  chir_09  C2A  O2A  C1A  C3A  negativ
 XYQ  chir_10  C3A  O3A  C4A  C2A  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
 XYQ  plan-1  C6    0.020
 XYQ  plan-1  N6    0.020
 XYQ  plan-1  HN61  0.020
 XYQ  plan-1  HN62  0.020
 XYQ  plan-2  C1A   0.020
 XYQ  plan-2  N9    0.020
 XYQ  plan-2  C8    0.020
 XYQ  plan-2  N7    0.020
 XYQ  plan-2  C5    0.020
 XYQ  plan-2  C4    0.020
 XYQ  plan-2  N3    0.020
 XYQ  plan-2  C2    0.020
 XYQ  plan-2  N1    0.020
 XYQ  plan-2  C6    0.020
 XYQ  plan-2  N6    0.020
 XYQ  plan-2  H8    0.020
 XYQ  plan-2  H2    0.020
 XYQ  plan-3  O5    0.020
 XYQ  plan-3  CH    0.020
 XYQ  plan-3  CH3   0.020
 XYQ  plan-3  OH    0.020

