# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 02:12:19 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6R)-3-(hex-5-ynoylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(=O)CCCC#C)[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
 LR7  LR7  '[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6R)-3-(hex-5-ynoylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)'  ligand  72  43  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LR7
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
 LR7  O4   O  O      0  -0.453  -13.2062  41.9229  -55.8857
 LR7  C4   C  CR6    0   0.566  -12.5820  42.2332  -54.8896
 LR7  N3   N  NR16   0  -0.735  -11.4713  43.0598  -54.9818
 LR7  C2   C  CR6    0   0.731  -10.6643  43.5149  -53.9714
 LR7  O2   O  O      0  -0.469   -9.7052  44.2243  -54.1859
 LR7  C5   C  CR16   0  -0.515  -12.8728  41.8169  -53.5389
 LR7  C6   C  CR16   0   0.097  -12.1047  42.2568  -52.5306
 LR7  N1   N  NR6    0  -0.564  -11.0415  43.0988  -52.7084
 LR7  C1B  C  CR15   0   0.185  -10.2792  43.5365  -51.5501
 LR7  C2B  C  CR15   0   0.001  -11.0879  44.3549  -50.5481
 LR7  O2'  O  OH1    0  -0.652  -11.1900  45.6683  -50.9997
 LR7  C3B  C  CR15   0  -0.091  -10.3043  44.1196  -49.2537
 LR7  O3B  O  OH1    0  -0.685   -9.2319  45.0241  -49.1822
 LR7  O4B  O  O      0  -0.494   -9.8376  42.4113  -50.8519
 LR7  C4B  C  CR15   0   0.004   -9.8252  42.6660  -49.4426
 LR7  C5B  C  CH2    0  -0.221  -10.6135  41.5964  -48.7186
 LR7  O5B  O  O2     0  -0.614  -11.9945  41.6216  -49.0232
 LR7  PA   P  P      0   1.393  -13.1259  41.9425  -47.8749
 LR7  O1A  O  OP    -1  -0.764  -12.8595  43.2964  -47.2734
 LR7  O2A  O  O      0  -0.755  -14.4383  41.6369  -48.5079
 LR7  O3A  O  O2     0  -0.740  -12.7704  40.7618  -46.7916
 LR7  PB   P  P      0   1.352  -12.4446  40.7930  -45.1801
 LR7  O1B  O  O      0  -0.777  -13.4457  41.6131  -44.4335
 LR7  O2B  O  OP    -1  -0.765  -12.1626  39.3784  -44.7966
 LR7  O1'  O  O2     0  -0.643  -11.0139  41.6211  -45.2752
 LR7  C1'  C  CH1    0   0.291  -10.4724  42.3408  -44.2051
 LR7  O5'  O  O2     0  -0.496   -9.2341  41.8159  -43.8400
 LR7  C5'  C  CH1    0  -0.016   -8.2156  41.9049  -44.8252
 LR7  C6'  C  CH2    0  -0.178   -6.9959  41.2282  -44.2196
 LR7  O6'  O  OH1    0  -0.668   -5.9652  41.2542  -45.1773
 LR7  C4'  C  CH1    0   0.019   -7.9713  43.3488  -45.2538
 LR7  O4'  O  OH1    0  -0.669   -7.4314  44.0677  -44.1741
 LR7  C3'  C  CH1    0   0.011   -9.2994  43.9334  -45.7240
 LR7  O3'  O  OH1    0  -0.678   -9.0962  45.2730  -46.1260
 LR7  C2'  C  CH1    0  -0.155  -10.3376  43.8144  -44.6139
 LR7  N2'  N  NH1    0  -0.704  -11.6021  44.3628  -45.0293
 LR7  C7'  C  C      0   0.549  -12.4166  45.0185  -44.1732
 LR7  O7'  O  O      0  -0.492  -12.0724  45.3894  -43.0602
 LR7  C8'  C  CH2    0  -0.595  -13.8130  45.2508  -44.7117
 LR7  C40  C  CH2    0  -0.416  -14.6477  46.2046  -43.8760
 LR7  C41  C  CH2    0  -0.578  -16.0446  46.3639  -44.4823
 LR7  C42  C  CSP    0   0.292  -16.8992  47.2472  -43.7001
 LR7  C43  C  CSP1   0  -0.570  -17.5904  47.9757  -43.0378
 LR7  H1   H  HNR6   0   0.423  -11.2106  43.3701  -55.9102
 LR7  H2   H  HCR6   0   0.289  -13.7028  41.1541  -53.3492
 LR7  H3   H  HCR6   0   0.326  -12.2949  41.9489  -51.5116
 LR7  H4   H  HCR5   0   0.269   -9.4455  44.1336  -51.9279
 LR7  H5   H  HCR5   0   0.241  -12.0770  43.8968  -50.4142
 LR7  H6   H  HOH1   0   0.459  -11.8124  46.1411  -50.4386
 LR7  H7   H  HCR5   0   0.266  -10.9610  44.2087  -48.3842
 LR7  H8   H  HOH1   0   0.450   -8.9890  45.1289  -48.2528
 LR7  H9   H  HCR5   0   0.246   -8.7921  42.5841  -49.0829
 LR7  H10  H  HCH2   0   0.237  -10.2179  40.6160  -49.0016
 LR7  H11  H  HCH2   0   0.239  -10.4240  41.7082  -47.6494
 LR7  H14  H  HCH1   0   0.238  -11.1032  42.2687  -43.3136
 LR7  H15  H  HCH1   0   0.235   -8.5055  41.3471  -45.7258
 LR7  H16  H  HCH2   0   0.212   -7.2722  40.2008  -43.9497
 LR7  H17  H  HCH2   0   0.204   -6.7119  41.7413  -43.2939
 LR7  H18  H  HOH1   0   0.458   -5.1736  40.8837  -44.7775
 LR7  H19  H  HCH1   0   0.234   -7.2808  43.3339  -46.1091
 LR7  H20  H  HOH1   0   0.449   -7.3445  44.9886  -44.4420
 LR7  H21  H  HCH1   0   0.220   -9.6271  43.3370  -46.5836
 LR7  H22  H  HOH1   0   0.458   -9.9488  45.7270  -46.0952
 LR7  H23  H  HCH1   0   0.261   -9.9907  44.3740  -43.7435
 LR7  H24  H  HNH1   0   0.445  -12.0406  43.9489  -45.8634
 LR7  H25  H  HCH2   0   0.257  -13.7497  45.6021  -45.7448
 LR7  H26  H  HCH2   0   0.266  -14.3005  44.2720  -44.7657
 LR7  H27  H  HCH2   0   0.235  -14.1668  47.1829  -43.8165
 LR7  H28  H  HCH2   0   0.237  -14.7398  45.8347  -42.8539
 LR7  H29  H  HCH2   0   0.266  -15.9659  46.7522  -45.5017
 LR7  H30  H  HCH2   0   0.267  -16.5263  45.3855  -44.5665
 LR7  H31  H  H      0   0.274  -18.2059  48.6206  -42.4536

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
 LR7  N3   C2   single  1.371  0.020  1.371
 LR7  N3   C4   single  1.388  0.020  1.388
 LR7  O2   C2   double  1.212  0.020  1.212
 LR7  O4   C4   double  1.216  0.020  1.216
 LR7  C2   N1   single  1.382  0.020  1.382
 LR7  C4   C5   single  1.443  0.020  1.443
 LR7  O2'  C2B  single  1.393  0.020  1.393
 LR7  N1   C6   single  1.368  0.020  1.368
 LR7  N1   C1B  single  1.454  0.020  1.454
 LR7  C5   C6   double  1.342  0.020  1.342
 LR7  C1B  C2B  single  1.526  0.020  1.526
 LR7  C1B  O4B  single  1.396  0.020  1.396
 LR7  C2B  C3B  single  1.531  0.020  1.531
 LR7  O3B  C3B  single  1.405  0.020  1.405
 LR7  O4B  C4B  single  1.432  0.020  1.432
 LR7  C3B  C4B  single  1.542  0.020  1.542
 LR7  C4B  C5B  single  1.513  0.020  1.513
 LR7  O2A  PA   deloc   1.489  0.020  1.489
 LR7  O5B  C5B  single  1.414  0.020  1.414
 LR7  O5B  PA   single  1.644  0.020  1.644
 LR7  PA   O1A  deloc   1.505  0.020  1.505
 LR7  PA   O3A  single  1.641  0.020  1.641
 LR7  O3A  PB   single  1.644  0.020  1.644
 LR7  PB   O1B  deloc   1.494  0.020  1.494
 LR7  PB   O2B  deloc   1.493  0.020  1.493
 LR7  PB   O1'  single  1.656  0.020  1.656
 LR7  O6'  C6'  single  1.407  0.020  1.407
 LR7  O1'  C1'  single  1.399  0.020  1.399
 LR7  C4'  C5'  single  1.526  0.020  1.526
 LR7  C4'  C3'  single  1.525  0.020  1.525
 LR7  C4'  O4'  single  1.405  0.020  1.405
 LR7  C5'  C6'  single  1.521  0.020  1.521
 LR7  C5'  O5'  single  1.420  0.020  1.420
 LR7  C3'  O3'  single  1.413  0.020  1.413
 LR7  C3'  C2'  single  1.525  0.020  1.525
 LR7  C1'  O5'  single  1.394  0.020  1.394
 LR7  C1'  C2'  single  1.535  0.020  1.535
 LR7  N2'  C2'  single  1.440  0.020  1.440
 LR7  N2'  C7'  single  1.351  0.020  1.351
 LR7  C41  C40  single  1.531  0.020  1.531
 LR7  C41  C42  single  1.457  0.020  1.457
 LR7  C8'  C7'  single  1.515  0.020  1.515
 LR7  C8'  C40  single  1.518  0.020  1.518
 LR7  C7'  O7'  double  1.223  0.020  1.223
 LR7  C42  C43  triple  1.203  0.020  1.203
 LR7  N3   H1   single  0.868  0.020  1.013
 LR7  C5   H2   single  0.930  0.020  1.086
 LR7  C6   H3   single  0.930  0.020  1.086
 LR7  C1B  H4   single  0.939  0.020  1.096
 LR7  C2B  H5   single  0.939  0.020  1.096
 LR7  O2'  H6   single  0.832  0.020  0.971
 LR7  C3B  H7   single  0.939  0.020  1.096
 LR7  O3B  H8   single  0.832  0.020  0.971
 LR7  C4B  H9   single  0.939  0.020  1.096
 LR7  C5B  H10  single  0.939  0.020  1.096
 LR7  C5B  H11  single  0.939  0.020  1.096
 LR7  C1'  H14  single  0.939  0.020  1.096
 LR7  C5'  H15  single  0.939  0.020  1.096
 LR7  C6'  H16  single  0.939  0.020  1.096
 LR7  C6'  H17  single  0.939  0.020  1.096
 LR7  O6'  H18  single  0.832  0.020  0.971
 LR7  C4'  H19  single  0.939  0.020  1.096
 LR7  O4'  H20  single  0.832  0.020  0.971
 LR7  C3'  H21  single  0.939  0.020  1.096
 LR7  O3'  H22  single  0.832  0.020  0.971
 LR7  C2'  H23  single  0.939  0.020  1.096
 LR7  N2'  H24  single  0.868  0.020  1.013
 LR7  C8'  H25  single  0.939  0.020  1.096
 LR7  C8'  H26  single  0.939  0.020  1.096
 LR7  C40  H27  single  0.939  0.020  1.096
 LR7  C40  H28  single  0.939  0.020  1.096
 LR7  C41  H29  single  0.939  0.020  1.096
 LR7  C41  H30  single  0.939  0.020  1.096
 LR7  C43  H31  single  0.913  0.020  1.066

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
 LR7  C5   C4   N3   113.29  3.000
 LR7  C5   C4   O4   126.15  3.000
 LR7  N3   C4   O4   120.56  3.000
 LR7  H1   N3   C2   114.99  3.000
 LR7  H1   N3   C4   116.70  3.000
 LR7  C2   N3   C4   128.31  3.000
 LR7  N1   C2   O2   123.63  3.000
 LR7  N1   C2   N3   114.39  3.000
 LR7  O2   C2   N3   121.98  3.000
 LR7  H2   C5   C6   120.64  3.000
 LR7  H2   C5   C4   119.79  3.000
 LR7  C6   C5   C4   119.57  3.000
 LR7  H3   C6   N1   115.76  3.000
 LR7  H3   C6   C5   120.94  3.000
 LR7  N1   C6   C5   123.30  3.000
 LR7  C1B  N1   C6   119.29  3.000
 LR7  C1B  N1   C2   119.62  3.000
 LR7  C6   N1   C2   121.08  3.000
 LR7  H4   C1B  O4B  111.84  3.000
 LR7  H4   C1B  C2B  109.78  3.000
 LR7  O4B  C1B  C2B  105.76  3.000
 LR7  H4   C1B  N1   106.79  3.000
 LR7  O4B  C1B  N1   108.76  3.000
 LR7  C2B  C1B  N1   114.00  3.000
 LR7  H5   C2B  C3B  107.08  3.000
 LR7  H5   C2B  O2'  111.53  3.000
 LR7  C3B  C2B  O2'  117.17  3.000
 LR7  H5   C2B  C1B  109.49  3.000
 LR7  C3B  C2B  C1B  101.62  3.000
 LR7  O2'  C2B  C1B  109.38  3.000
 LR7  H6   O2'  C2B  108.77  3.000
 LR7  H7   C3B  C4B  111.16  3.000
 LR7  H7   C3B  O3B  111.44  3.000
 LR7  C4B  C3B  O3B  112.08  3.000
 LR7  H7   C3B  C2B  110.63  3.000
 LR7  C4B  C3B  C2B  101.55  3.000
 LR7  O3B  C3B  C2B  109.56  3.000
 LR7  H8   O3B  C3B  108.10  3.000
 LR7  C4B  O4B  C1B  110.58  3.000
 LR7  H9   C4B  C5B  106.32  3.000
 LR7  H9   C4B  O4B  108.52  3.000
 LR7  C5B  C4B  O4B  109.92  3.000
 LR7  H9   C4B  C3B  108.83  3.000
 LR7  C5B  C4B  C3B  116.47  3.000
 LR7  O4B  C4B  C3B  106.59  3.000
 LR7  H11  C5B  H10  106.39  3.000
 LR7  H11  C5B  O5B  112.25  3.000
 LR7  H10  C5B  O5B  108.26  3.000
 LR7  H11  C5B  C4B  107.81  3.000
 LR7  H10  C5B  C4B  108.73  3.000
 LR7  O5B  C5B  C4B  113.14  3.000
 LR7  PA   O5B  C5B  121.68  3.000
 LR7  O3A  PA   O2A  108.90  3.000
 LR7  O3A  PA   O1A  110.18  3.000
 LR7  O2A  PA   O1A  120.70  3.000
 LR7  O3A  PA   O5B   99.88  3.000
 LR7  O1A  PA   O5B  109.45  3.000
 LR7  O2A  PA   O5B  105.65  3.000
 LR7  PB   O3A  PA   132.54  3.000
 LR7  O1'  PB   O2B  109.00  3.000
 LR7  O1'  PB   O1B  109.46  3.000
 LR7  O2B  PB   O1B  121.23  3.000
 LR7  O1'  PB   O3A   97.14  3.000
 LR7  O2B  PB   O3A  105.74  3.000
 LR7  O1B  PB   O3A  111.56  3.000
 LR7  C1'  O1'  PB   123.22  3.000
 LR7  H14  C1'  C2'  109.31  3.000
 LR7  H14  C1'  O5'  105.90  3.000
 LR7  C2'  C1'  O5'  110.69  3.000
 LR7  H14  C1'  O1'  111.48  3.000
 LR7  C2'  C1'  O1'  108.91  3.000
 LR7  O5'  C1'  O1'  110.53  3.000
 LR7  C5'  O5'  C1'  115.60  3.000
 LR7  H15  C5'  C4'  107.01  3.000
 LR7  H15  C5'  C6'  108.19  3.000
 LR7  C4'  C5'  C6'  113.86  3.000
 LR7  H15  C5'  O5'  110.35  3.000
 LR7  C6'  C5'  O5'  105.74  3.000
 LR7  C4'  C5'  O5'  111.66  3.000
 LR7  H17  C6'  H16  107.21  3.000
 LR7  H17  C6'  O6'  112.11  3.000
 LR7  H16  C6'  O6'  111.65  3.000
 LR7  H17  C6'  C5'  109.63  3.000
 LR7  H16  C6'  C5'  108.22  3.000
 LR7  O6'  C6'  C5'  107.95  3.000
 LR7  H18  O6'  C6'  108.24  3.000
 LR7  H19  C4'  C3'  108.20  3.000
 LR7  H19  C4'  O4'  111.31  3.000
 LR7  C3'  C4'  O4'  112.05  3.000
 LR7  H19  C4'  C5'  107.84  3.000
 LR7  O4'  C4'  C5'  109.26  3.000
 LR7  C3'  C4'  C5'  108.05  3.000
 LR7  H20  O4'  C4'  108.07  3.000
 LR7  H21  C3'  C2'  108.96  3.000
 LR7  H21  C3'  O3'  109.61  3.000
 LR7  C2'  C3'  O3'  112.27  3.000
 LR7  H21  C3'  C4'  107.06  3.000
 LR7  C2'  C3'  C4'  109.79  3.000
 LR7  O3'  C3'  C4'  109.01  3.000
 LR7  H22  O3'  C3'  108.02  3.000
 LR7  H23  C2'  N2'  108.30  3.000
 LR7  H23  C2'  C3'  108.92  3.000
 LR7  N2'  C2'  C3'  111.00  3.000
 LR7  H23  C2'  C1'  107.92  3.000
 LR7  N2'  C2'  C1'  111.43  3.000
 LR7  C3'  C2'  C1'  109.19  3.000
 LR7  H24  N2'  C7'  116.86  3.000
 LR7  H24  N2'  C2'  117.06  3.000
 LR7  C7'  N2'  C2'  122.11  3.000
 LR7  C8'  C7'  O7'  122.46  3.000
 LR7  O7'  C7'  N2'  123.66  3.000
 LR7  C8'  C7'  N2'  113.88  3.000
 LR7  H26  C8'  H25  105.46  3.000
 LR7  H26  C8'  C40  110.12  3.000
 LR7  H25  C8'  C40  110.50  3.000
 LR7  H26  C8'  C7'  106.92  3.000
 LR7  H25  C8'  C7'  109.39  3.000
 LR7  C40  C8'  C7'  114.05  3.000
 LR7  H28  C40  H27  106.85  3.000
 LR7  H28  C40  C41  109.23  3.000
 LR7  H27  C40  C41  109.28  3.000
 LR7  H28  C40  C8'  110.43  3.000
 LR7  H27  C40  C8'  110.54  3.000
 LR7  C41  C40  C8'  110.43  3.000
 LR7  H30  C41  H29  106.11  3.000
 LR7  H30  C41  C42  108.99  3.000
 LR7  H29  C41  C42  109.12  3.000
 LR7  H30  C41  C40  109.82  3.000
 LR7  H29  C41  C40  109.90  3.000
 LR7  C42  C41  C40  112.68  3.000
 LR7  C43  C42  C41  180.00  3.000
 LR7  H31  C43  C42  180.00  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
 LR7  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 LR7  CONST_02  C6   N1   C2   N3      0.00   0.0  0
 LR7  CONST_03  C1B  N1   C2   N3    180.00   0.0  0
 LR7  CONST_04  C5   C4   N3   C2      0.00   0.0  0
 LR7  CONST_05  C2   N3   C4   O4    180.00   0.0  0
 LR7  CONST_06  O2   C2   N3   C4    180.00   0.0  0
 LR7  CONST_07  C6   N1   C2   O2    180.00   0.0  0
 LR7  CONST_08  C1B  N1   C2   O2      0.00   0.0  0
 LR7  CONST_09  H1   N3   C4   C5    180.00   0.0  0
 LR7  CONST_10  C8'  C7'  N2'  C2'   180.00   0.0  0
 LR7  CONST_11  O7'  C7'  N2'  C2'     0.00   0.0  0
 LR7  CONST_12  H24  N2'  C7'  O7'   180.00   0.0  0
 LR7  Var_01    O2A  PA   O5B  C5B  -169.97  30.0  3
 LR7  Var_02    O1B  PB   O3A  PA     48.00  30.0  3
 LR7  Var_03    C40  C8'  C7'  N2'  -169.10  30.0  2
 LR7  Var_04    C41  C40  C8'  C7'  -179.22  30.0  3
 LR7  Var_05    C42  C41  C40  C8'   178.67  30.0  2
 LR7  Var_06    H10  C5B  O5B  PA    122.98  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
 LR7  chir_01  C1B  N1   C2B  O4B  negativ
 LR7  chir_02  C2B  O2'  C3B  C1B  positiv
 LR7  chir_03  C3B  O3B  C4B  C2B  positiv
 LR7  chir_04  C4B  O4B  C3B  C5B  negativ
 LR7  chir_07  C1'  O1'  O5'  C2'  negativ
 LR7  chir_08  C5'  O5'  C4'  C6'  negativ
 LR7  chir_09  C4'  O4'  C5'  C3'  negativ
 LR7  chir_10  C3'  O3'  C4'  C2'  negativ
 LR7  chir_11  C2'  N2'  C3'  C1'  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
 LR7  plan-1  O4   0.020
 LR7  plan-1  C4   0.020
 LR7  plan-1  N3   0.020
 LR7  plan-1  C2   0.020
 LR7  plan-1  O2   0.020
 LR7  plan-1  C5   0.020
 LR7  plan-1  C6   0.020
 LR7  plan-1  N1   0.020
 LR7  plan-1  C1B  0.020
 LR7  plan-1  H1   0.020
 LR7  plan-1  H2   0.020
 LR7  plan-1  H3   0.020
 LR7  plan-2  C2'  0.020
 LR7  plan-2  N2'  0.020
 LR7  plan-2  C7'  0.020
 LR7  plan-2  O7'  0.020
 LR7  plan-2  C8'  0.020
 LR7  plan-2  H24  0.020

