# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 16:11:30 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: [(1~{S},3~{R},3~{a}~{R},6~{a}~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3~{a},4,6,6~{a}-hexahydrocyclopenta[c]furan-1-yl]methyl [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)[C@H]6CC(O)(O)C[C@@H]36
#
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
 FGO  FGO  '[(1~{S},3~{R},3~{a}~{R},6~{a}~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3~{a},4,6,6~{a}-hexahydrocyclopenta[c]furan-1-yl]methyl [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate'  ligand  70  43  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FGO
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
 FGO  C10  C  CH1    0   0.043  22.6381   -5.9783  28.3980
 FGO  C11  C  CH1    0   0.248  21.9953   -8.0282  27.6637
 FGO  C12  C  CR56   0   0.504  21.7561  -10.5204  27.7213
 FGO  C13  C  CR56   0  -0.097  20.9639  -11.3684  28.4727
 FGO  C14  C  CR15   0   0.093  20.4742   -9.4142  29.1106
 FGO  C15  C  CR6    0   0.501  21.0729  -12.7737  28.2615
 FGO  C16  C  CR6    0   0.691  22.7576  -12.1277  26.5776
 FGO  C17  C  CH1    0  -0.315  20.9752   -7.0745  27.0170
 FGO  C18  C  CH1    0  -0.296  21.4030   -5.6822  27.5387
 FGO  C21  C  CH2    0  -0.523  21.0319   -7.0005  25.4911
 FGO  O12  O  O      0  -0.776  26.1377   -4.8590  31.3490
 FGO  P    P  P      0   1.361  25.1087   -4.2436  30.4553
 FGO  O11  O  OP    -1  -0.777  24.5213   -2.8927  30.7004
 FGO  O    O  O2     0  -0.634  25.6649   -4.1808  28.9017
 FGO  C    C  CH1    0  -0.059  26.3146   -5.2945  28.3345
 FGO  C3   C  CH1    0   0.002  27.8003   -5.3671  28.7300
 FGO  C4   C  CH2    0  -0.178  28.3235   -6.7696  28.9385
 FGO  O3   O  OH1    0  -0.661  28.0600   -7.5548  27.7992
 FGO  O2   O  O2     0  -0.497  28.5351   -4.7141  27.6862
 FGO  C2   C  CH1    0   0.191  27.6719   -4.2578  26.6923
 FGO  N    N  NR6    0  -0.564  28.3328   -4.3886  25.4010
 FGO  C8   C  CR16   0   0.094  28.9074   -5.5817  25.0613
 FGO  C7   C  CR16   0  -0.516  29.5270   -5.7926  23.8894
 FGO  C6   C  CR6    0   0.566  29.6015   -4.7268  22.9202
 FGO  O5   O  O      0  -0.455  30.1195   -4.7903  21.8218
 FGO  N1   N  NR16   0  -0.735  29.0058   -3.5507  23.3521
 FGO  C5   C  CR6    0   0.728  28.3680   -3.3081  24.5414
 FGO  O4   O  O      0  -0.470  27.8817   -2.2280  24.8000
 FGO  C1   C  CH1    0  -0.018  26.4003   -5.0950  26.8141
 FGO  O1   O  OH1    0  -0.681  25.3454   -4.4374  26.1936
 FGO  C9   C  CH2    0  -0.190  22.7315   -5.1154  29.6316
 FGO  C19  C  CH2    0  -0.502  21.6700   -4.8296  26.3001
 FGO  C20  C  CT     0   0.510  21.9778   -5.8307  25.1823
 FGO  O9   O  OH1    0  -0.673  23.3181   -6.2205  25.3228
 FGO  O10  O  OH1    0  -0.660  21.8547   -5.3143  23.8896
 FGO  O7   O  O2     0  -0.495  22.5298   -7.3454  28.7627
 FGO  N2   N  NR5    0  -0.546  21.4315   -9.2657  28.1366
 FGO  N3   N  N      0  -0.441  20.1723  -10.6547  29.3366
 FGO  N5   N  N      0  -0.513  22.6552  -10.8376  26.7797
 FGO  N6   N  NH2    0  -0.832  23.5930  -12.5935  25.6381
 FGO  N4   N  NR16   0  -0.727  22.0191  -13.0484  27.2638
 FGO  O8   O  O      0  -0.464  20.4754  -13.6807  28.8141
 FGO  H1   H  HCH1   0   0.230  23.5443   -5.8330  27.8019
 FGO  H2   H  HCH1   0   0.245  22.7762   -8.3059  26.9472
 FGO  H3   H  HCR5   0   0.292  20.0448   -8.5623  29.6165
 FGO  H4   H  HCH1   0   0.284  19.9704   -7.3316  27.3534
 FGO  H5   H  HCH1   0   0.266  20.6198   -5.2408  28.1593
 FGO  H6   H  HCH2   0   0.257  20.0378   -6.7698  25.1008
 FGO  H7   H  HCH2   0   0.264  21.3485   -7.9344  25.0175
 FGO  H9   H  HCH1   0   0.256  25.7943   -6.2248  28.5868
 FGO  H10  H  HCH1   0   0.260  27.9603   -4.8223  29.6621
 FGO  H11  H  HCH2   0   0.209  27.8295   -7.1694  29.8329
 FGO  H12  H  HCH2   0   0.218  29.3973   -6.7213  29.1587
 FGO  H13  H  HOH1   0   0.463  28.4154   -8.4369  27.9419
 FGO  H14  H  HCH1   0   0.266  27.4337   -3.1984  26.8163
 FGO  H15  H  HCR6   0   0.325  28.8390   -6.3628  25.8066
 FGO  H16  H  HCR6   0   0.287  29.9669   -6.7520  23.6649
 FGO  H17  H  HNR6   0   0.423  29.0308   -2.7657  22.7125
 FGO  H18  H  HCH1   0   0.243  26.5789   -6.0835  26.3728
 FGO  H19  H  HOH1   0   0.472  24.6972   -5.0856  25.8760
 FGO  H20  H  HCH2   0   0.219  22.6586   -4.0686  29.3197
 FGO  H21  H  HCH2   0   0.223  21.8737   -5.3128  30.2838
 FGO  H22  H  HCH2   0   0.258  22.4677   -4.0961  26.4408
 FGO  H23  H  HCH2   0   0.256  20.7688   -4.2763  26.0271
 FGO  H24  H  HOH1   0   0.467  23.5066   -6.9752  24.7502
 FGO  H25  H  HOH1   0   0.453  20.9302   -5.1044  23.7165
 FGO  H26  H  HNH2   0   0.411  24.2432  -11.9448  25.2274
 FGO  H27  H  HNH2   0   0.414  23.8470  -13.5663  25.6025
 FGO  H28  H  HNR6   0   0.424  22.1483  -14.0282  27.0436
 FGO  O6   O  O2     0  -0.621  23.9191   -5.3749  30.3502

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
 FGO  O5   C6   double    1.216  0.020  1.216
 FGO  C6   C7   single    1.443  0.020  1.443
 FGO  C6   N1   single    1.387  0.020  1.387
 FGO  O10  C20  single    1.397  0.020  1.397
 FGO  C7   C8   double    1.342  0.020  1.342
 FGO  N1   C5   single    1.371  0.020  1.371
 FGO  O9   C20  single    1.403  0.020  1.403
 FGO  C20  C21  single    1.536  0.020  1.536
 FGO  C20  C19  single    1.532  0.020  1.532
 FGO  C8   N    single    1.367  0.020  1.367
 FGO  C5   N    single    1.381  0.020  1.381
 FGO  C5   O4   double    1.212  0.020  1.212
 FGO  C21  C17  single    1.529  0.020  1.529
 FGO  C19  C18  single    1.527  0.020  1.527
 FGO  N    C2   single    1.456  0.020  1.456
 FGO  O1   C1   single    1.389  0.020  1.389
 FGO  N6   C16  single    1.341  0.020  1.341
 FGO  C17  C18  single    1.547  0.020  1.547
 FGO  C17  C11  single    1.539  0.020  1.539
 FGO  C1   C2   single    1.527  0.020  1.527
 FGO  C1   C    single    1.536  0.020  1.536
 FGO  C2   O2   single    1.393  0.020  1.393
 FGO  C18  C10  single    1.533  0.020  1.533
 FGO  O3   C4   single    1.409  0.020  1.409
 FGO  N5   C16  double    1.310  0.020  1.310
 FGO  N5   C12  single    1.340  0.020  1.340
 FGO  C16  N4   single    1.365  0.020  1.365
 FGO  C11  N2   single    1.440  0.020  1.440
 FGO  C11  O7   single    1.400  0.020  1.400
 FGO  O2   C3   single    1.434  0.020  1.434
 FGO  C10  O7   single    1.419  0.020  1.419
 FGO  C10  C9   single    1.508  0.020  1.508
 FGO  C12  N2   aromatic  1.361  0.020  1.361
 FGO  C12  C13  aromatic  1.383  0.020  1.383
 FGO  C    C3   single    1.539  0.020  1.539
 FGO  C    O    single    1.409  0.020  1.409
 FGO  N4   C15  single    1.402  0.020  1.402
 FGO  C4   C3   single    1.511  0.020  1.511
 FGO  N2   C14  aromatic  1.374  0.020  1.374
 FGO  C9   O6   single    1.412  0.020  1.412
 FGO  C15  C13  single    1.425  0.020  1.425
 FGO  C15  O8   double    1.219  0.020  1.219
 FGO  C13  N3   aromatic  1.372  0.020  1.372
 FGO  O    P    single    1.651  0.020  1.651
 FGO  C14  N3   aromatic  1.297  0.020  1.297
 FGO  O6   P    single    1.645  0.020  1.645
 FGO  P    O12  deloc     1.495  0.020  1.495
 FGO  P    O11  deloc     1.493  0.020  1.493
 FGO  C10  H1   single    0.970  0.020  1.090
 FGO  C11  H2   single    0.970  0.020  1.090
 FGO  C14  H3   single    0.930  0.020  1.080
 FGO  C17  H4   single    0.970  0.020  1.090
 FGO  C18  H5   single    0.970  0.020  1.090
 FGO  C21  H6   single    0.970  0.020  1.090
 FGO  C21  H7   single    0.970  0.020  1.090
 FGO  C    H9   single    0.970  0.020  1.090
 FGO  C3   H10  single    0.970  0.020  1.090
 FGO  C4   H11  single    0.970  0.020  1.090
 FGO  C4   H12  single    0.970  0.020  1.090
 FGO  O3   H13  single    0.850  0.020  0.980
 FGO  C2   H14  single    0.970  0.020  1.090
 FGO  C8   H15  single    0.930  0.020  1.080
 FGO  C7   H16  single    0.930  0.020  1.080
 FGO  N1   H17  single    0.860  0.020  1.020
 FGO  C1   H18  single    0.970  0.020  1.090
 FGO  O1   H19  single    0.850  0.020  0.980
 FGO  C9   H20  single    0.970  0.020  1.090
 FGO  C9   H21  single    0.970  0.020  1.090
 FGO  C19  H22  single    0.970  0.020  1.090
 FGO  C19  H23  single    0.970  0.020  1.090
 FGO  O9   H24  single    0.850  0.020  0.980
 FGO  O10  H25  single    0.850  0.020  0.980
 FGO  N6   H26  single    0.890  0.020  1.040
 FGO  N6   H27  single    0.890  0.020  1.040
 FGO  N4   H28  single    0.860  0.020  1.020

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
 FGO  H1   C10  O7   109.33  3.000
 FGO  H1   C10  C9   108.56  3.000
 FGO  O7   C10  C9   110.22  3.000
 FGO  H1   C10  C18  109.64  3.000
 FGO  C9   C10  C18  113.43  3.000
 FGO  O7   C10  C18  105.58  3.000
 FGO  H2   C11  N2   106.03  3.000
 FGO  H2   C11  O7   111.40  3.000
 FGO  N2   C11  O7   108.11  3.000
 FGO  H2   C11  C17  110.77  3.000
 FGO  O7   C11  C17  106.30  3.000
 FGO  N2   C11  C17  114.28  3.000
 FGO  N5   C12  N2   126.35  3.000
 FGO  N2   C12  C13  105.24  3.000
 FGO  N5   C12  C13  128.41  3.000
 FGO  N3   C13  C15  130.57  3.000
 FGO  N3   C13  C12  110.72  3.000
 FGO  C15  C13  C12  118.71  3.000
 FGO  H3   C14  N3   125.49  3.000
 FGO  H3   C14  N2   121.60  3.000
 FGO  N3   C14  N2   112.91  3.000
 FGO  O8   C15  N4   120.51  3.000
 FGO  O8   C15  C13  128.99  3.000
 FGO  N4   C15  C13  110.50  3.000
 FGO  N4   C16  N6   117.06  3.000
 FGO  N4   C16  N5   122.98  3.000
 FGO  N6   C16  N5   119.94  3.000
 FGO  H4   C17  C21  110.70  3.000
 FGO  H4   C17  C18  111.28  3.000
 FGO  C21  C17  C18  106.42  3.000
 FGO  H4   C17  C11  109.58  3.000
 FGO  C18  C17  C11  103.46  3.000
 FGO  C21  C17  C11  115.14  3.000
 FGO  H5   C18  C19  111.13  3.000
 FGO  H5   C18  C17  110.91  3.000
 FGO  C19  C18  C17  106.09  3.000
 FGO  H5   C18  C10  109.71  3.000
 FGO  C17  C18  C10  103.76  3.000
 FGO  C19  C18  C10  114.93  3.000
 FGO  H7   C21  H6   106.79  3.000
 FGO  H7   C21  C20  112.64  3.000
 FGO  H6   C21  C20  109.13  3.000
 FGO  H7   C21  C17  113.67  3.000
 FGO  H6   C21  C17  109.46  3.000
 FGO  C20  C21  C17  105.10  3.000
 FGO  O6   P    O    102.10  3.000
 FGO  O6   P    O11  110.37  3.000
 FGO  O    P    O11  104.62  3.000
 FGO  O11  P    O12  123.02  3.000
 FGO  O6   P    O12  104.64  3.000
 FGO  O    P    O12  110.25  3.000
 FGO  C    O    P    120.27  3.000
 FGO  H9   C    C1   111.40  3.000
 FGO  H9   C    C3   111.05  3.000
 FGO  C1   C    C3   101.92  3.000
 FGO  H9   C    O    111.08  3.000
 FGO  C3   C    O    112.28  3.000
 FGO  C1   C    O    108.76  3.000
 FGO  H10  C3   O2   108.62  3.000
 FGO  H10  C3   C4   107.13  3.000
 FGO  O2   C3   C4   110.22  3.000
 FGO  H10  C3   C    109.72  3.000
 FGO  C4   C3   C    114.42  3.000
 FGO  O2   C3   C    106.63  3.000
 FGO  H12  C4   H11  107.04  3.000
 FGO  H12  C4   O3   111.71  3.000
 FGO  H11  C4   O3   111.84  3.000
 FGO  H12  C4   C3   109.01  3.000
 FGO  H11  C4   C3   107.14  3.000
 FGO  O3   C4   C3   109.93  3.000
 FGO  H13  O3   C4   108.79  3.000
 FGO  C2   O2   C3   110.55  3.000
 FGO  H14  C2   C1   109.93  3.000
 FGO  H14  C2   N    106.65  3.000
 FGO  C1   C2   N    113.54  3.000
 FGO  H14  C2   O2   111.81  3.000
 FGO  C1   C2   O2   106.22  3.000
 FGO  N    C2   O2   108.78  3.000
 FGO  C5   N    C8   121.16  3.000
 FGO  C5   N    C2   119.55  3.000
 FGO  C8   N    C2   119.30  3.000
 FGO  H15  C8   C7   121.15  3.000
 FGO  H15  C8   N    115.62  3.000
 FGO  C7   C8   N    123.23  3.000
 FGO  H16  C7   C6   119.74  3.000
 FGO  H16  C7   C8   120.63  3.000
 FGO  C6   C7   C8   119.63  3.000
 FGO  N1   C6   O5   120.56  3.000
 FGO  N1   C6   C7   113.27  3.000
 FGO  O5   C6   C7   126.18  3.000
 FGO  H17  N1   C5   114.97  3.000
 FGO  H17  N1   C6   116.73  3.000
 FGO  C5   N1   C6   128.30  3.000
 FGO  O4   C5   N1   121.95  3.000
 FGO  O4   C5   N    123.64  3.000
 FGO  N1   C5   N    114.41  3.000
 FGO  H18  C1   O1   111.74  3.000
 FGO  H18  C1   C2   109.04  3.000
 FGO  O1   C1   C2   109.70  3.000
 FGO  H18  C1   C    106.88  3.000
 FGO  C2   C1   C    101.34  3.000
 FGO  O1   C1   C    117.47  3.000
 FGO  H19  O1   C1   109.71  3.000
 FGO  H21  C9   H20  106.85  3.000
 FGO  H21  C9   O6   108.81  3.000
 FGO  H20  C9   O6   112.13  3.000
 FGO  H21  C9   C10  109.59  3.000
 FGO  H20  C9   C10  108.05  3.000
 FGO  O6   C9   C10  111.29  3.000
 FGO  H23  C19  H22  107.12  3.000
 FGO  H23  C19  C20  108.33  3.000
 FGO  H22  C19  C20  112.70  3.000
 FGO  H23  C19  C18  109.96  3.000
 FGO  H22  C19  C18  113.45  3.000
 FGO  C20  C19  C18  105.20  3.000
 FGO  O10  C20  O9   106.23  3.000
 FGO  O9   C20  C19  107.48  3.000
 FGO  O10  C20  C19  114.57  3.000
 FGO  C19  C20  C21  103.13  3.000
 FGO  O9   C20  C21  110.90  3.000
 FGO  O10  C20  C21  114.41  3.000
 FGO  H24  O9   C20  110.12  3.000
 FGO  H25  O10  C20  109.34  3.000
 FGO  C11  O7   C10  107.30  3.000
 FGO  C14  N2   C12  106.43  3.000
 FGO  C14  N2   C11  126.78  3.000
 FGO  C12  N2   C11  126.78  3.000
 FGO  C14  N3   C13  104.69  3.000
 FGO  C16  N5   C12  113.21  3.000
 FGO  H27  N6   H26  116.48  3.000
 FGO  H27  N6   C16  121.21  3.000
 FGO  H26  N6   C16  117.69  3.000
 FGO  H28  N4   C16  118.30  3.000
 FGO  H28  N4   C15  115.50  3.000
 FGO  C16  N4   C15  126.20  3.000
 FGO  C9   O6   P    120.95  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
 FGO  CONST_01  N3   C14  N2   C12    0.00   0.0  0
 FGO  CONST_02  C14  N3   C13  C12    0.00   0.0  0
 FGO  CONST_03  C14  N2   C12  C13    0.00   0.0  0
 FGO  CONST_04  N2   C14  N3   C13    0.00   0.0  0
 FGO  CONST_05  N3   C13  C12  N2     0.00   0.0  0
 FGO  CONST_06  N5   C12  N2   C11    0.00   0.0  0
 FGO  CONST_07  C13  C12  N2   C11  180.00   0.0  0
 FGO  CONST_08  N3   C14  N2   C11  180.00   0.0  0
 FGO  CONST_09  N4   C16  N5   C12    0.00   0.0  0
 FGO  CONST_10  C16  N4   C15  C13    0.00   0.0  0
 FGO  CONST_11  N5   C16  N4   C15    0.00   0.0  0
 FGO  CONST_12  N1   C5   N    C2   180.00   0.0  0
 FGO  CONST_13  C6   N1   C5   N      0.00   0.0  0
 FGO  CONST_14  N1   C5   N    C8     0.00   0.0  0
 FGO  CONST_15  C5   N1   C6   C7     0.00   0.0  0
 FGO  CONST_16  N6   C16  N5   C12  180.00   0.0  0
 FGO  CONST_17  N6   C16  N4   C15  180.00   0.0  0
 FGO  CONST_18  O8   C15  N4   C16  180.00   0.0  0
 FGO  CONST_19  O4   C5   N    C2     0.00   0.0  0
 FGO  CONST_20  O4   C5   N    C8   180.00   0.0  0
 FGO  CONST_21  O4   C5   N1   C6   180.00   0.0  0
 FGO  CONST_22  C5   N1   C6   O5   180.00   0.0  0
 FGO  CONST_23  H3   C14  N2   C11    0.00   0.0  0
 FGO  CONST_24  H28  N4   C15  C13  180.00   0.0  0
 FGO  CONST_25  H17  N1   C5   N    180.00   0.0  0
 FGO  CONST_26  H26  N6   C16  N5     0.00   0.0  0
 FGO  CONST_27  H27  N6   C16  N5   180.00   0.0  0
 FGO  Var_01    C19  C20  C21  C17  -35.72  30.0  1
 FGO  Var_02    C21  C20  C19  C18   36.49  30.0  1
 FGO  Var_03    O6   P    O    C    -66.14  30.0  3
 FGO  Var_04    H20  C9   O6   P     -8.83  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
 FGO  chir_01  C10  C18  O7   C9   positiv
 FGO  chir_02  C11  O7   N2   C17  negativ
 FGO  chir_03  C17  C21  C18  C11  positiv
 FGO  chir_04  C18  C19  C17  C10  negativ
 FGO  chir_06  C    C1   C3   O    negativ
 FGO  chir_07  C3   O2   C    C4   negativ
 FGO  chir_08  C2   O2   N    C1   negativ
 FGO  chir_09  C1   O1   C2   C    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
 FGO  plan-1  C2   0.020
 FGO  plan-1  N    0.020
 FGO  plan-1  C8   0.020
 FGO  plan-1  C7   0.020
 FGO  plan-1  C6   0.020
 FGO  plan-1  O5   0.020
 FGO  plan-1  N1   0.020
 FGO  plan-1  C5   0.020
 FGO  plan-1  O4   0.020
 FGO  plan-1  H15  0.020
 FGO  plan-1  H16  0.020
 FGO  plan-1  H17  0.020
 FGO  plan-2  C11  0.020
 FGO  plan-2  C12  0.020
 FGO  plan-2  C13  0.020
 FGO  plan-2  C14  0.020
 FGO  plan-2  C15  0.020
 FGO  plan-2  C16  0.020
 FGO  plan-2  N2   0.020
 FGO  plan-2  N3   0.020
 FGO  plan-2  N5   0.020
 FGO  plan-2  N6   0.020
 FGO  plan-2  N4   0.020
 FGO  plan-2  O8   0.020
 FGO  plan-2  H3   0.020
 FGO  plan-2  H26  0.020
 FGO  plan-2  H27  0.020
 FGO  plan-2  H28  0.020

