# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 09:52:29 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O\N=C(C(=O)N[C@@H](CO/N=C(C[C@H](N1C(=O)c2cc(O)c(O)cc2C1=O)C(O)=O)/C(O)=O)C=O)\c3csc(N)n3)C(O)=O
#
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
 2U4  2U4  '(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid'  ligand  67  46  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2U4
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
 2U4  C41  C  CR16   0  -0.401   5.2098   2.3785   0.5142
 2U4  C42  C  CR16   0  -0.417   3.2894   2.5142  -1.5607
 2U4  C7   C  CR15   0  -0.542  -3.6197  -1.1490  -2.8237
 2U4  C40  C  CR56   0  -0.048   4.4542   1.2826   0.1510
 2U4  C39  C  CR56   0  -0.049   3.5145   1.3475  -0.8577
 2U4  C44  C  CR6    0   0.316   4.9958   3.5666  -0.1749
 2U4  C43  C  CR6    0   0.281   4.0376   3.6296  -1.2102
 2U4  C8   C  CR5    0   0.338  -3.0032  -0.8078  -1.6670
 2U4  C10  C  CR5    0   0.294  -1.4085  -2.1109  -2.4495
 2U4  C35  C  CR5    0   0.570   4.4690  -0.1020   0.6747
 2U4  C36  C  CR5    0   0.595   2.8939   0.0118  -0.9885
 2U4  C25  C  C1     0   0.200   0.1952   2.3059  -0.1014
 2U4  C12  C  C      0   0.003  -3.6026   0.0646  -0.6461
 2U4  C30  C  C      0   0.405   2.8052  -2.4894   3.3458
 2U4  C4   C  C      0   0.443   3.2662  -2.9247  -1.2514
 2U4  C17  C  C      0   0.397  -7.1551   1.3153   1.9762
 2U4  C18  C  CH3    0  -0.674  -6.8810  -1.0779   1.2824
 2U4  C19  C  CH3    0  -0.665  -7.5620   0.6341  -0.4260
 2U4  C2   C  CH2    0  -0.499   1.9019  -2.3861   0.8979
 2U4  C28  C  CH2    0  -0.139   0.1840   1.1340   2.1125
 2U4  C24  C  CH1    0  -0.264  -0.6628   1.7220   1.0016
 2U4  C3   C  CH1    0  -0.253   3.2029  -2.1954   0.1191
 2U4  C16  C  CT     0   0.110  -6.7292   0.3683   0.8217
 2U4  N9   N  N      0  -0.474  -1.7571  -1.3441  -1.4588
 2U4  N14  N  N      0  -0.064  -4.8289  -0.1455  -0.3718
 2U4  N26  N  N      0  -0.101   1.5367  -0.6283   2.5892
 2U4  N34  N  NR5    0  -0.590   3.5161  -0.7937  -0.0468
 2U4  N11  N  NH2    0  -0.839  -0.2806  -2.8339  -2.5161
 2U4  N23  N  NH1    0  -0.630  -1.6224   0.7765   0.5046
 2U4  O31  O  OC    -1  -0.592   2.9797  -1.8940   4.4195
 2U4  O20  O  OC    -1  -0.613  -8.3717   1.2880   2.2456
 2U4  O37  O  O      0  -0.413   5.1699  -0.5622   1.5438
 2U4  O38  O  O      0  -0.402   2.0245  -0.3425  -1.7440
 2U4  O22  O  O      0  -0.464  -3.1684   2.3334  -0.0596
 2U4  O32  O  O      0  -0.587   3.1924  -3.6323   3.0381
 2U4  O21  O  O      0  -0.588  -6.2755   1.9879   2.5351
 2U4  O45  O  OH1    0  -0.621   5.7176   4.6459   0.1599
 2U4  O46  O  OH1    0  -0.634   3.9198   4.8290  -1.8076
 2U4  O27  O  O2     0  -0.408   0.8622   0.0166   1.5803
 2U4  O15  O  O2     0  -0.391  -5.3455   0.6728   0.5558
 2U4  S6   S  S2     0   0.163  -2.6017  -2.2138  -3.7243
 2U4  H1   H  HCR6   0   0.280   5.9487   2.3330   1.3042
 2U4  H2   H  HCR6   0   0.289   2.5507   2.5681  -2.3513
 2U4  H3   H  HCR5   0   0.299  -4.5788  -0.8293  -3.1963
 2U4  H4   H  H      0   0.198   1.0459   2.9122   0.2604
 2U4  H5   H  HCH3   0   0.231  -6.6152  -1.7814   0.4926
 2U4  H6   H  HCH3   0   0.229  -6.2544  -1.2889   2.1516
 2U4  H7   H  HCH3   0   0.232  -7.9168  -1.2615   1.5629
 2U4  H8   H  HCH3   0   0.229  -8.6119   0.4333  -0.2236
 2U4  H9   H  HCH3   0   0.226  -7.4753   1.6731  -0.7507
 2U4  H10  H  HCH3   0   0.226  -7.2502  -0.0071  -1.2524
 2U4  H11  H  HCH2   0   0.253   1.7414  -3.4543   1.0224
 2U4  H12  H  HCH2   0   0.254   1.0574  -1.9843   0.3394
 2U4  H13  H  HCH2   0   0.233   0.8876   1.8892   2.4794
 2U4  H14  H  HCH2   0   0.247  -0.4612   0.8436   2.9459
 2U4  H15  H  HCH1   0   0.315  -1.1908   2.5751   1.4435
 2U4  H16  H  HCH1   0   0.278   4.0105  -2.6178   0.7225
 2U4  H17  H  HNH2   0   0.422   0.4873  -2.6261  -1.8943
 2U4  H18  H  HNH2   0   0.404  -0.0148  -3.2660  -3.3838
 2U4  H19  H  HNH1   0   0.418  -1.2864  -0.1461   0.2455
 2U4  H23  H  HOH1   0   0.480   5.4890   5.4004  -0.3970
 2U4  H24  H  HOH1   0   0.490   3.2650   4.8086  -2.5151
 2U4  O33  O  OC    -1  -0.588   2.4152  -3.8108  -1.4512
 2U4  C1   C  C      0   0.037   2.0165  -1.7556   2.2502
 2U4  C13  C  C      0   0.506  -2.7805   1.1801  -0.0451
 2U4  O5   O  O      0  -0.594   4.2004  -2.5866  -1.9949
 2U4  O29  O  O      0  -0.352  -0.0306   2.1713  -1.2720

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
 2U4  O45  C44  single    1.341  0.020  1.341
 2U4  C44  C41  aromatic  1.390  0.020  1.390
 2U4  C44  C43  aromatic  1.412  0.020  1.412
 2U4  C41  C40  aromatic  1.380  0.020  1.380
 2U4  O37  C35  double    1.208  0.020  1.208
 2U4  O46  C43  single    1.345  0.020  1.345
 2U4  C43  C42  aromatic  1.388  0.020  1.388
 2U4  C40  C35  single    1.480  0.020  1.480
 2U4  C40  C39  aromatic  1.380  0.020  1.380
 2U4  C35  N34  single    1.381  0.020  1.381
 2U4  O5   C4   deloc     1.241  0.020  1.241
 2U4  C42  C39  aromatic  1.381  0.020  1.381
 2U4  C39  C36  single    1.479  0.020  1.479
 2U4  N34  C36  single    1.387  0.020  1.387
 2U4  N34  C3   single    1.446  0.020  1.446
 2U4  C4   C3   single    1.554  0.020  1.554
 2U4  C4   O33  deloc     1.245  0.020  1.245
 2U4  C36  O38  double    1.205  0.020  1.205
 2U4  C3   C2   single    1.528  0.020  1.528
 2U4  O32  C30  deloc     1.245  0.020  1.245
 2U4  O31  C30  deloc     1.240  0.020  1.240
 2U4  C30  C1   single    1.537  0.020  1.537
 2U4  C2   C1   single    1.496  0.020  1.496
 2U4  C1   N26  double    1.271  0.020  1.271
 2U4  N26  O27  single    1.374  0.020  1.374
 2U4  O27  C28  single    1.411  0.020  1.411
 2U4  C28  C24  single    1.516  0.020  1.516
 2U4  C25  C24  single    1.514  0.020  1.514
 2U4  C25  O29  double    1.200  0.020  1.200
 2U4  C24  N23  single    1.436  0.020  1.436
 2U4  C18  C16  single    1.525  0.020  1.525
 2U4  N23  C13  single    1.344  0.020  1.344
 2U4  C19  C16  single    1.523  0.020  1.523
 2U4  C16  O15  single    1.442  0.020  1.442
 2U4  C16  C17  single    1.553  0.020  1.553
 2U4  O15  N14  single    1.341  0.020  1.341
 2U4  C13  O22  double    1.217  0.020  1.217
 2U4  C13  C12  single    1.510  0.020  1.510
 2U4  C17  O21  deloc     1.240  0.020  1.240
 2U4  C17  O20  deloc     1.246  0.020  1.246
 2U4  N14  C12  double    1.274  0.020  1.274
 2U4  C12  C8   single    1.471  0.020  1.471
 2U4  C8   C7   aromatic  1.354  0.020  1.354
 2U4  C8   N9   aromatic  1.372  0.020  1.372
 2U4  C7   S6   aromatic  1.727  0.020  1.727
 2U4  N9   C10  aromatic  1.300  0.020  1.300
 2U4  S6   C10  aromatic  1.749  0.020  1.749
 2U4  C10  N11  single    1.341  0.020  1.341
 2U4  C41  H1   single    0.930  0.020  1.080
 2U4  C42  H2   single    0.930  0.020  1.080
 2U4  C7   H3   single    0.930  0.020  1.080
 2U4  C25  H4   single    0.930  0.020  1.080
 2U4  C18  H5   single    0.970  0.020  1.090
 2U4  C18  H6   single    0.970  0.020  1.090
 2U4  C18  H7   single    0.970  0.020  1.090
 2U4  C19  H8   single    0.970  0.020  1.090
 2U4  C19  H9   single    0.970  0.020  1.090
 2U4  C19  H10  single    0.970  0.020  1.090
 2U4  C2   H11  single    0.970  0.020  1.090
 2U4  C2   H12  single    0.970  0.020  1.090
 2U4  C28  H13  single    0.970  0.020  1.090
 2U4  C28  H14  single    0.970  0.020  1.090
 2U4  C24  H15  single    0.970  0.020  1.090
 2U4  C3   H16  single    0.970  0.020  1.090
 2U4  N11  H17  single    0.890  0.020  1.040
 2U4  N11  H18  single    0.890  0.020  1.040
 2U4  N23  H19  single    0.890  0.020  1.040
 2U4  O45  H23  single    0.850  0.020  0.980
 2U4  O46  H24  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
 2U4  H1   C41  C44  120.18  3.000
 2U4  H1   C41  C40  122.17  3.000
 2U4  C44  C41  C40  117.65  3.000
 2U4  H2   C42  C43  120.79  3.000
 2U4  H2   C42  C39  121.66  3.000
 2U4  C43  C42  C39  117.55  3.000
 2U4  H3   C7   S6   121.83  3.000
 2U4  H3   C7   C8   128.74  3.000
 2U4  S6   C7   C8   109.42  3.000
 2U4  C35  C40  C39  108.02  3.000
 2U4  C39  C40  C41  121.86  3.000
 2U4  C35  C40  C41  130.11  3.000
 2U4  C36  C39  C40  107.94  3.000
 2U4  C36  C39  C42  130.53  3.000
 2U4  C40  C39  C42  121.53  3.000
 2U4  O45  C44  C43  120.82  3.000
 2U4  C43  C44  C41  120.40  3.000
 2U4  O45  C44  C41  118.77  3.000
 2U4  O46  C43  C44  115.14  3.000
 2U4  O46  C43  C42  123.86  3.000
 2U4  C44  C43  C42  121.00  3.000
 2U4  N9   C8   C12  119.77  3.000
 2U4  N9   C8   C7   116.38  3.000
 2U4  C12  C8   C7   123.83  3.000
 2U4  S6   C10  N11  120.37  3.000
 2U4  N11  C10  N9   125.53  3.000
 2U4  S6   C10  N9   114.02  3.000
 2U4  O37  C35  N34  125.85  3.000
 2U4  N34  C35  C40  106.07  3.000
 2U4  O37  C35  C40  128.08  3.000
 2U4  O38  C36  N34  125.35  3.000
 2U4  O38  C36  C39  128.60  3.000
 2U4  N34  C36  C39  106.04  3.000
 2U4  H4   C25  O29  121.71  3.000
 2U4  H4   C25  C24  114.15  3.000
 2U4  O29  C25  C24  124.10  3.000
 2U4  N14  C12  C13  124.06  3.000
 2U4  N14  C12  C8   116.36  3.000
 2U4  C13  C12  C8   119.50  3.000
 2U4  O32  C30  O31  127.66  3.000
 2U4  O31  C30  C1   117.40  3.000
 2U4  O32  C30  C1   114.94  3.000
 2U4  O5   C4   O33  127.77  3.000
 2U4  O33  C4   C3   116.60  3.000
 2U4  O5   C4   C3   115.55  3.000
 2U4  O21  C17  O20  127.35  3.000
 2U4  O20  C17  C16  114.53  3.000
 2U4  O21  C17  C16  118.11  3.000
 2U4  H7   C18  H6   107.95  3.000
 2U4  H7   C18  H5   108.04  3.000
 2U4  H6   C18  H5   108.17  3.000
 2U4  H7   C18  C16  109.42  3.000
 2U4  H6   C18  C16  111.50  3.000
 2U4  H5   C18  C16  111.63  3.000
 2U4  H10  C19  H9   108.13  3.000
 2U4  H10  C19  H8   107.95  3.000
 2U4  H9   C19  H8   107.91  3.000
 2U4  H10  C19  C16  111.19  3.000
 2U4  H9   C19  C16  111.47  3.000
 2U4  H8   C19  C16  110.06  3.000
 2U4  H12  C2   H11  107.86  3.000
 2U4  H12  C2   C3   110.65  3.000
 2U4  H11  C2   C3   107.85  3.000
 2U4  H12  C2   C1   111.55  3.000
 2U4  H11  C2   C1   108.77  3.000
 2U4  C3   C2   C1   110.04  3.000
 2U4  H14  C28  H13  107.87  3.000
 2U4  H14  C28  O27  111.15  3.000
 2U4  H13  C28  O27  111.31  3.000
 2U4  H14  C28  C24  109.40  3.000
 2U4  H13  C28  C24  109.69  3.000
 2U4  O27  C28  C24  107.42  3.000
 2U4  H15  C24  N23  109.28  3.000
 2U4  H15  C24  C28  105.99  3.000
 2U4  N23  C24  C28  111.82  3.000
 2U4  H15  C24  C25  105.45  3.000
 2U4  N23  C24  C25  112.36  3.000
 2U4  C28  C24  C25  111.52  3.000
 2U4  H16  C3   N34  106.14  3.000
 2U4  H16  C3   C2   107.42  3.000
 2U4  N34  C3   C2   111.34  3.000
 2U4  H16  C3   C4   105.99  3.000
 2U4  C2   C3   C4   115.19  3.000
 2U4  N34  C3   C4   110.18  3.000
 2U4  O15  C16  C19  109.68  3.000
 2U4  O15  C16  C18  110.58  3.000
 2U4  C19  C16  C18  111.00  3.000
 2U4  O15  C16  C17  105.76  3.000
 2U4  C19  C16  C17  110.64  3.000
 2U4  C18  C16  C17  109.05  3.000
 2U4  C10  N9   C8   110.99  3.000
 2U4  O15  N14  C12  114.79  3.000
 2U4  O27  N26  C1   113.93  3.000
 2U4  C3   N34  C36  122.95  3.000
 2U4  C3   N34  C35  125.11  3.000
 2U4  C36  N34  C35  111.93  3.000
 2U4  H18  N11  H17  114.77  3.000
 2U4  H18  N11  C10  119.80  3.000
 2U4  H17  N11  C10  119.86  3.000
 2U4  H19  N23  C24  117.74  3.000
 2U4  H19  N23  C13  116.98  3.000
 2U4  C24  N23  C13  121.31  3.000
 2U4  H23  O45  C44  110.95  3.000
 2U4  H24  O46  C43  111.50  3.000
 2U4  N26  O27  C28  109.31  3.000
 2U4  N14  O15  C16  111.63  3.000
 2U4  C10  S6   C7    89.18  3.000
 2U4  N26  C1   C2   125.85  3.000
 2U4  N26  C1   C30  115.29  3.000
 2U4  C2   C1   C30  118.85  3.000
 2U4  O22  C13  N23  124.35  3.000
 2U4  O22  C13  C12  121.44  3.000
 2U4  N23  C13  C12  114.20  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
 2U4  CONST_01  C42  C43  C44  C41     0.00   0.0  0
 2U4  CONST_02  C42  C39  C40  C41     0.00   0.0  0
 2U4  CONST_03  C10  N9   C8   C7      0.00   0.0  0
 2U4  CONST_04  N9   C10  S6   C7      0.00   0.0  0
 2U4  CONST_05  C43  C44  C41  C40     0.00   0.0  0
 2U4  CONST_06  C43  C42  C39  C40     0.00   0.0  0
 2U4  CONST_07  C44  C41  C40  C39     0.00   0.0  0
 2U4  CONST_08  C44  C43  C42  C39     0.00   0.0  0
 2U4  CONST_09  C10  S6   C7   C8      0.00   0.0  0
 2U4  CONST_10  S6   C10  N9   C8      0.00   0.0  0
 2U4  CONST_11  S6   C7   C8   N9      0.00   0.0  0
 2U4  CONST_12  C36  N34  C35  C40     0.00   0.0  0
 2U4  CONST_13  O46  C43  C44  C41   180.00   0.0  0
 2U4  CONST_14  O45  C44  C43  C42   180.00   0.0  0
 2U4  CONST_15  N11  C10  S6   C7    180.00   0.0  0
 2U4  CONST_16  O45  C44  C41  C40   180.00   0.0  0
 2U4  CONST_17  O46  C43  C42  C39   180.00   0.0  0
 2U4  CONST_18  N11  C10  N9   C8    180.00   0.0  0
 2U4  CONST_19  C12  C8   N9   C10   180.00   0.0  0
 2U4  CONST_20  S6   C7   C8   C12   180.00   0.0  0
 2U4  CONST_21  C3   N34  C35  C40   180.00   0.0  0
 2U4  CONST_22  O37  C35  N34  C36   180.00   0.0  0
 2U4  CONST_23  H2   C42  C39  C40   180.00   0.0  0
 2U4  CONST_24  H1   C41  C40  C39   180.00   0.0  0
 2U4  CONST_25  H3   C7   S6   C10   180.00   0.0  0
 2U4  CONST_26  O37  C35  N34  C3      0.00   0.0  0
 2U4  CONST_28  H18  N11  C10  N9    180.00   0.0  0
 2U4  CONST_29  C24  N23  C13  C12   180.00   0.0  0
 2U4  CONST_30  O22  C13  N23  C24     0.00   0.0  0
 2U4  Var_01    C13  C12  C8   C7   -133.69  30.0  2
 2U4  Var_02    N23  C13  C12  C8    -55.70  30.0  2
 2U4  Var_03    C3   C2   C1   C30   -77.41  30.0  2
 2U4  Var_04    O21  C17  C16  C18   110.70  30.0  3
 2U4  Var_05    O32  C30  C1   C2     -6.17  30.0  2
 2U4  Var_06    H5   C18  C16  C17   178.61  30.0  3
 2U4  Var_07    H8   C19  C16  C17   -62.09  30.0  3
 2U4  Var_08    H13  C28  O27  N26    65.99  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
 2U4  chir_01  C24  C28  C25  N23  negativ
 2U4  chir_02  C3   N34  C4   C2   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
 2U4  plan-1   C7   0.020
 2U4  plan-1   C8   0.020
 2U4  plan-1   C10  0.020
 2U4  plan-1   C12  0.020
 2U4  plan-1   N9   0.020
 2U4  plan-1   N11  0.020
 2U4  plan-1   S6   0.020
 2U4  plan-1   H3   0.020
 2U4  plan-2   C4   0.020
 2U4  plan-2   C3   0.020
 2U4  plan-2   O33  0.020
 2U4  plan-2   O5   0.020
 2U4  plan-3   C17  0.020
 2U4  plan-3   C16  0.020
 2U4  plan-3   O20  0.020
 2U4  plan-3   O21  0.020
 2U4  plan-4   C30  0.020
 2U4  plan-4   C2   0.020
 2U4  plan-4   N26  0.020
 2U4  plan-4   O27  0.020
 2U4  plan-4   C1   0.020
 2U4  plan-5   C25  0.020
 2U4  plan-5   C24  0.020
 2U4  plan-5   H4   0.020
 2U4  plan-5   O29  0.020
 2U4  plan-6   C41  0.020
 2U4  plan-6   C42  0.020
 2U4  plan-6   C40  0.020
 2U4  plan-6   C39  0.020
 2U4  plan-6   C44  0.020
 2U4  plan-6   C43  0.020
 2U4  plan-6   C35  0.020
 2U4  plan-6   C36  0.020
 2U4  plan-6   C3   0.020
 2U4  plan-6   N34  0.020
 2U4  plan-6   O37  0.020
 2U4  plan-6   O38  0.020
 2U4  plan-6   O45  0.020
 2U4  plan-6   O46  0.020
 2U4  plan-6   H1   0.020
 2U4  plan-6   H2   0.020
 2U4  plan-7   C8   0.020
 2U4  plan-7   C12  0.020
 2U4  plan-7   N14  0.020
 2U4  plan-7   O15  0.020
 2U4  plan-7   C13  0.020
 2U4  plan-8   C12  0.020
 2U4  plan-8   C24  0.020
 2U4  plan-8   N23  0.020
 2U4  plan-8   O22  0.020
 2U4  plan-8   H19  0.020
 2U4  plan-8   C13  0.020
 2U4  plan-9   C10  0.020
 2U4  plan-9   N11  0.020
 2U4  plan-9   H17  0.020
 2U4  plan-9   H18  0.020
 2U4  plan-10  C30  0.020
 2U4  plan-10  O31  0.020
 2U4  plan-10  O32  0.020
 2U4  plan-10  C1   0.020

