# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:20:23 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2R)-6-({(1R,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@H](CCC(O)=O)COc4c3C(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
 O5U  O5U  '(2R)-6-({(1R,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  69  37  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O5U
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
 O5U  C1    C  CR16   0  -0.262  -0.1007   5.4397  -0.0147
 O5U  C2    C  CR16   0  -0.262  -0.9725   4.5198   0.5583
 O5U  C3    C  CR16   0  -0.327   1.1712   5.0473  -0.4205
 O5U  C4    C  CR16   0  -0.299  -0.5893   3.1929   0.7241
 O5U  C5    C  CR16   0  -0.301  -1.5553   1.0128  -1.4651
 O5U  C6    C  CR16   0  -0.373  -2.9193   0.7925  -1.3762
 O5U  C7    C  CR6    0  -0.201  -1.1329  -0.7545   0.1069
 O5U  C8    C  CR6    0   0.085   1.5517   3.7255  -0.2504
 O5U  C9    C  CR6    0   0.139   0.6752   2.7999   0.3127
 O5U  C10   C  CR6    0   0.096  -0.6483   0.2443  -0.7394
 O5U  C11   C  CR6    0   0.296  -3.4046  -0.2011  -0.5370
 O5U  C12   C  CR6    0   0.306  -2.5039  -0.9672   0.2036
 O5U  C15   C  C      0   0.416  -9.0278  -1.2989  -0.4622
 O5U  C16   C  CH2    0  -0.514   2.8585   3.0703  -0.5881
 O5U  C17   C  CH2    0  -0.184  -4.3103  -1.8786   1.3639
 O5U  C18   C  CH1    0  -0.331   1.2992   1.4320   0.3556
 O5U  C19   C  CH1    0  -0.058   2.8060   1.7895   0.2585
 O5U  C20   C  CH1    0  -0.010  -5.1544  -1.6255   0.1306
 O5U  C21   C  CH2    0  -0.523   0.8221   0.5443  -0.8097
 O5U  C22   C  CH2    0  -0.567   5.1466  -1.1531  -0.2327
 O5U  C24   C  CH2    0  -0.445  -6.6295  -1.5327   0.4626
 O5U  C25   C  CH2    0  -0.416   6.6163  -1.0304   0.1671
 O5U  C26   C  CH2    0  -0.421   7.5021  -2.0320  -0.5619
 O5U  C27   C  CH2    0  -0.425   8.9722  -1.8982  -0.1868
 O5U  C28   C  CH2    0  -0.271   9.8598  -2.8981  -0.9116
 O5U  N29   N  NH1    0  -0.648   3.6659   0.7559  -0.2537
 O5U  N30   N  NH2    0  -0.801  11.2552  -2.7297  -0.5304
 O5U  O31   O  OC    -1  -0.597   0.3180  -2.5911   0.3235
 O5U  O32   O  OC    -1  -0.631  -9.7652  -1.0012  -1.4251
 O5U  O33   O  O      0  -0.592  -0.0523  -1.3205   2.1217
 O5U  O34   O  O      0  -0.503   4.1952  -0.1742   1.7344
 O5U  O35   O  O      0  -0.607  -9.4010  -1.6107   0.6856
 O5U  O36   O  O2     0  -0.481  -2.9365  -1.9552   1.0324
 O5U  O37   O  O2     0  -0.491  -4.7446  -0.3978  -0.4671
 O5U  H1    H  HCR6   0   0.248  -0.4089   6.4707  -0.1351
 O5U  H2    H  HCR6   0   0.247  -1.9549   4.8397   0.8816
 O5U  H3    H  HCR6   0   0.243   1.8532   5.7695  -0.8538
 O5U  H4    H  HCR6   0   0.243  -1.2699   2.4797   1.1724
 O5U  H5    H  HCR6   0   0.233  -1.1866   1.8004  -2.1107
 O5U  H6    H  HCR6   0   0.251  -3.6166   1.3872  -1.9532
 O5U  H161  H  HCH2   0   0.249   2.9120   2.8372  -1.6581
 O5U  H162  H  HCH2   0   0.262   3.7281   3.6867  -0.3560
 O5U  H18   H  HCH1   0   0.264   1.0812   0.9127   1.2904
 O5U  H211  H  HCH2   0   0.247   1.3936  -0.3858  -0.7919
 O5U  H212  H  HCH2   0   0.241   1.0510   1.0312  -1.7631
 O5U  H221  H  HCH2   0   0.257   4.7845  -2.1571   0.0067
 O5U  H222  H  HCH2   0   0.244   5.0461  -1.0305  -1.3137
 O5U  H29   H  HNH1   0   0.397   3.7672   0.6843  -1.2534
 O5U  H231  H  HCH2   0   0.224  -7.3098  -2.0429  -1.5140
 O5U  H232  H  HCH2   0   0.228  -7.2627  -0.3284  -1.2153
 O5U  H19   H  HCH1   0   0.273   3.1476   2.0337   1.2663
 O5U  H171  H  HCH2   0   0.226  -4.4813  -1.0852   2.1025
 O5U  H172  H  HCH2   0   0.250  -4.5804  -2.8316   1.8181
 O5U  H20   H  HCH1   0   0.233  -4.9863  -2.4410  -0.5874
 O5U  H241  H  HCH2   0   0.227  -6.9179  -2.4739   0.9355
 O5U  H242  H  HCH2   0   0.220  -6.7808  -0.7517   1.2137
 O5U  H251  H  HCH2   0   0.224   6.9652  -0.0153  -0.0472
 O5U  H252  H  HCH2   0   0.226   6.7140  -1.1728   1.2461
 O5U  H261  H  HCH2   0   0.214   7.1585  -3.0482  -0.3400
 O5U  H262  H  HCH2   0   0.213   7.3868  -1.8997  -1.6430
 O5U  H271  H  HCH2   0   0.211   9.3124  -0.8817  -0.4159
 O5U  H272  H  HCH2   0   0.213   9.0938  -2.0299   0.8929
 O5U  H281  H  HCH2   0   0.211   9.5514  -3.9111  -0.6383
 O5U  H282  H  HCH2   0   0.186   9.6867  -2.8075  -1.9942
 O5U  H301  H  HNH2   0   0.345  11.8206  -3.4296  -0.9938
 O5U  H302  H  HNH2   0   0.336  11.5898  -1.8387  -0.8771
 O5U  C23   C  CH2    0  -0.587  -7.5146  -1.2844  -0.7488
 O5U  C14   C  C      0   0.544   4.2866  -0.1580   0.5140
 O5U  C13   C  C      0   0.358  -0.2022  -1.6369   0.9292

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
 O5U  C1   C2    aromatic  1.391  0.020  1.391
 O5U  C1   C3    aromatic  1.392  0.020  1.392
 O5U  C2   C4    aromatic  1.391  0.020  1.391
 O5U  C3   C8    aromatic  1.386  0.020  1.386
 O5U  C4   C9    aromatic  1.387  0.020  1.387
 O5U  C5   C6    aromatic  1.385  0.020  1.385
 O5U  C5   C10   aromatic  1.393  0.020  1.393
 O5U  C6   C11   aromatic  1.388  0.020  1.388
 O5U  C7   C10   aromatic  1.396  0.020  1.396
 O5U  C7   C12   aromatic  1.391  0.020  1.391
 O5U  C7   C13   single    1.523  0.020  1.523
 O5U  C8   C9    aromatic  1.394  0.020  1.394
 O5U  C8   C16   single    1.500  0.020  1.500
 O5U  C9   C18   single    1.504  0.020  1.504
 O5U  C10  C21   single    1.502  0.020  1.502
 O5U  C11  C12   aromatic  1.395  0.020  1.395
 O5U  C11  O37   single    1.356  0.020  1.356
 O5U  C12  O36   single    1.360  0.020  1.360
 O5U  C13  O31   deloc     1.244  0.020  1.244
 O5U  C13  O33   deloc     1.243  0.020  1.243
 O5U  C14  C22   single    1.512  0.020  1.512
 O5U  C14  N29   single    1.345  0.020  1.345
 O5U  C14  O34   double    1.224  0.020  1.224
 O5U  C15  C23   single    1.540  0.020  1.540
 O5U  C15  O32   deloc     1.249  0.020  1.249
 O5U  C15  O35   deloc     1.247  0.020  1.247
 O5U  C16  C19   single    1.536  0.020  1.536
 O5U  C17  C20   single    1.516  0.020  1.516
 O5U  C17  O36   single    1.415  0.020  1.415
 O5U  C18  C19   single    1.552  0.020  1.552
 O5U  C18  C21   single    1.541  0.020  1.541
 O5U  C19  N29   single    1.439  0.020  1.439
 O5U  C20  C24   single    1.515  0.020  1.515
 O5U  C20  O37   single    1.426  0.020  1.426
 O5U  C22  C25   single    1.528  0.020  1.528
 O5U  C23  C24   single    1.521  0.020  1.521
 O5U  C25  C26   single    1.523  0.020  1.523
 O5U  C26  C27   single    1.523  0.020  1.523
 O5U  C27  C28   single    1.521  0.020  1.521
 O5U  C28  N30   single    1.456  0.020  1.456
 O5U  C1   H1    single    0.930  0.020  1.080
 O5U  C2   H2    single    0.930  0.020  1.080
 O5U  C3   H3    single    0.930  0.020  1.080
 O5U  C4   H4    single    0.930  0.020  1.080
 O5U  C5   H5    single    0.930  0.020  1.080
 O5U  C6   H6    single    0.930  0.020  1.080
 O5U  C16  H161  single    0.970  0.020  1.090
 O5U  C16  H162  single    0.970  0.020  1.090
 O5U  C18  H18   single    0.970  0.020  1.090
 O5U  C21  H211  single    0.970  0.020  1.090
 O5U  C21  H212  single    0.970  0.020  1.090
 O5U  C22  H221  single    0.970  0.020  1.090
 O5U  C22  H222  single    0.970  0.020  1.090
 O5U  N29  H29   single    0.860  0.020  1.020
 O5U  C23  H231  single    0.970  0.020  1.090
 O5U  C23  H232  single    0.970  0.020  1.090
 O5U  C19  H19   single    0.970  0.020  1.090
 O5U  C17  H171  single    0.970  0.020  1.090
 O5U  C17  H172  single    0.970  0.020  1.090
 O5U  C20  H20   single    0.970  0.020  1.090
 O5U  C24  H241  single    0.970  0.020  1.090
 O5U  C24  H242  single    0.970  0.020  1.090
 O5U  C25  H251  single    0.970  0.020  1.090
 O5U  C25  H252  single    0.970  0.020  1.090
 O5U  C26  H261  single    0.970  0.020  1.090
 O5U  C26  H262  single    0.970  0.020  1.090
 O5U  C27  H271  single    0.970  0.020  1.090
 O5U  C27  H272  single    0.970  0.020  1.090
 O5U  C28  H281  single    0.970  0.020  1.090
 O5U  C28  H282  single    0.970  0.020  1.090
 O5U  N30  H301  single    0.890  0.020  1.040
 O5U  N30  H302  single    0.890  0.020  1.040

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
 O5U  H1    C1   C3    119.76  3.000
 O5U  H1    C1   C2    119.81  3.000
 O5U  C3    C1   C2    120.43  3.000
 O5U  H2    C2   C4    119.75  3.000
 O5U  H2    C2   C1    119.76  3.000
 O5U  C4    C2   C1    120.48  3.000
 O5U  H3    C3   C8    120.79  3.000
 O5U  H3    C3   C1    120.26  3.000
 O5U  C8    C3   C1    118.95  3.000
 O5U  H4    C4   C9    120.62  3.000
 O5U  H4    C4   C2    120.29  3.000
 O5U  C9    C4   C2    119.09  3.000
 O5U  H5    C5   C10   119.35  3.000
 O5U  H5    C5   C6    119.30  3.000
 O5U  C10   C5   C6    121.35  3.000
 O5U  H6    C6   C11   119.34  3.000
 O5U  H6    C6   C5    120.84  3.000
 O5U  C11   C6   C5    119.81  3.000
 O5U  C13   C7   C12   118.43  3.000
 O5U  C13   C7   C10   121.97  3.000
 O5U  C12   C7   C10   119.59  3.000
 O5U  C16   C8   C9    110.41  3.000
 O5U  C16   C8   C3    128.90  3.000
 O5U  C9    C8   C3    120.69  3.000
 O5U  C18   C9   C8    110.77  3.000
 O5U  C18   C9   C4    128.88  3.000
 O5U  C8    C9   C4    120.34  3.000
 O5U  C21   C10  C7    120.73  3.000
 O5U  C21   C10  C5    120.19  3.000
 O5U  C7    C10  C5    118.98  3.000
 O5U  O37   C11  C12   122.06  3.000
 O5U  O37   C11  C6    118.71  3.000
 O5U  C12   C11  C6    119.22  3.000
 O5U  O36   C12  C11   121.13  3.000
 O5U  O36   C12  C7    117.84  3.000
 O5U  C11   C12  C7    121.03  3.000
 O5U  O35   C15  O32   126.35  3.000
 O5U  O35   C15  C23   117.90  3.000
 O5U  O32   C15  C23   115.75  3.000
 O5U  H162  C16  H161  106.79  3.000
 O5U  H162  C16  C19   112.40  3.000
 O5U  H161  C16  C19   111.24  3.000
 O5U  H162  C16  C8    113.56  3.000
 O5U  H161  C16  C8    110.79  3.000
 O5U  C19   C16  C8    102.14  3.000
 O5U  H172  C17  H171  108.25  3.000
 O5U  H172  C17  O36   106.91  3.000
 O5U  H171  C17  O36   110.37  3.000
 O5U  H172  C17  C20   110.31  3.000
 O5U  H171  C17  C20   109.89  3.000
 O5U  O36   C17  C20   111.04  3.000
 O5U  H18   C18  C21   108.17  3.000
 O5U  H18   C18  C19   110.93  3.000
 O5U  C21   C18  C19   112.72  3.000
 O5U  H18   C18  C9    111.98  3.000
 O5U  C21   C18  C9    111.96  3.000
 O5U  C19   C18  C9    101.04  3.000
 O5U  H19   C19  N29   107.59  3.000
 O5U  H19   C19  C18   107.31  3.000
 O5U  N29   C19  C18   115.92  3.000
 O5U  H19   C19  C16   108.15  3.000
 O5U  N29   C19  C16   112.48  3.000
 O5U  C18   C19  C16   105.06  3.000
 O5U  H20   C20  O37   108.72  3.000
 O5U  H20   C20  C24   109.73  3.000
 O5U  O37   C20  C24   108.60  3.000
 O5U  H20   C20  C17   108.81  3.000
 O5U  O37   C20  C17   108.95  3.000
 O5U  C24   C20  C17   111.97  3.000
 O5U  H212  C21  H211  106.47  3.000
 O5U  H212  C21  C18   109.74  3.000
 O5U  H211  C21  C18   108.45  3.000
 O5U  H212  C21  C10   109.52  3.000
 O5U  H211  C21  C10   109.96  3.000
 O5U  C18   C21  C10   112.51  3.000
 O5U  H222  C22  H221  106.80  3.000
 O5U  H222  C22  C25   109.77  3.000
 O5U  H221  C22  C25   109.57  3.000
 O5U  H222  C22  C14   111.24  3.000
 O5U  H221  C22  C14   107.92  3.000
 O5U  C25   C22  C14   111.41  3.000
 O5U  H242  C24  H241  106.34  3.000
 O5U  H242  C24  C23   110.47  3.000
 O5U  H241  C24  C23   109.38  3.000
 O5U  H242  C24  C20   109.21  3.000
 O5U  H241  C24  C20   107.42  3.000
 O5U  C23   C24  C20   113.72  3.000
 O5U  H252  C25  H251  106.59  3.000
 O5U  H252  C25  C26   109.57  3.000
 O5U  H251  C25  C26   109.32  3.000
 O5U  H252  C25  C22   109.51  3.000
 O5U  H251  C25  C22   109.26  3.000
 O5U  C26   C25  C22   112.42  3.000
 O5U  H262  C26  H261  106.20  3.000
 O5U  H262  C26  C27   109.52  3.000
 O5U  H261  C26  C27   109.53  3.000
 O5U  H262  C26  C25   109.38  3.000
 O5U  H261  C26  C25   109.31  3.000
 O5U  C27   C26  C25   112.69  3.000
 O5U  H272  C27  H271  106.45  3.000
 O5U  H272  C27  C28   109.04  3.000
 O5U  H271  C27  C28   109.20  3.000
 O5U  H272  C27  C26   109.86  3.000
 O5U  H271  C27  C26   109.24  3.000
 O5U  C28   C27  C26   112.85  3.000
 O5U  H282  C28  H281  106.13  3.000
 O5U  H282  C28  N30   113.50  3.000
 O5U  H281  C28  N30   108.17  3.000
 O5U  H282  C28  C27   108.84  3.000
 O5U  H281  C28  C27   108.99  3.000
 O5U  N30   C28  C27   111.01  3.000
 O5U  H29   N29  C19   117.67  3.000
 O5U  H29   N29  C14   118.14  3.000
 O5U  C19   N29  C14   124.10  3.000
 O5U  H302  N30  H301  105.49  3.000
 O5U  H302  N30  C28   109.19  3.000
 O5U  H301  N30  C28   109.60  3.000
 O5U  C17   O36  C12   114.33  3.000
 O5U  C20   O37  C11   115.50  3.000
 O5U  H232  C23  H231  105.31  3.000
 O5U  H232  C23  C24   110.40  3.000
 O5U  H231  C23  C24   109.52  3.000
 O5U  H232  C23  C15   108.30  3.000
 O5U  H231  C23  C15   107.87  3.000
 O5U  C24   C23  C15   114.97  3.000
 O5U  O34   C14  N29   122.92  3.000
 O5U  O34   C14  C22   121.73  3.000
 O5U  N29   C14  C22   115.32  3.000
 O5U  O33   C13  O31   127.73  3.000
 O5U  O33   C13  C7    116.37  3.000
 O5U  O31   C13  C7    115.90  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
 O5U  CONST_01  C9    C4   C2   C1     0.00   0.0  0
 O5U  CONST_02  C9    C8   C3   C1     0.00   0.0  0
 O5U  CONST_03  C8    C3   C1   C2     0.00   0.0  0
 O5U  CONST_04  C8    C9   C4   C2     0.00   0.0  0
 O5U  CONST_05  C4    C2   C1   C3     0.00   0.0  0
 O5U  CONST_06  C4    C9   C8   C3     0.00   0.0  0
 O5U  CONST_07  C12   C11  C6   C5     0.00   0.0  0
 O5U  CONST_08  C12   C7   C10  C5     0.00   0.0  0
 O5U  CONST_09  C7    C10  C5   C6     0.00   0.0  0
 O5U  CONST_10  C7    C12  C11  C6     0.00   0.0  0
 O5U  CONST_11  C11   C6   C5   C10    0.00   0.0  0
 O5U  CONST_12  C11   C12  C7   C10    0.00   0.0  0
 O5U  CONST_13  C13   C7   C10  C5   180.00   0.0  0
 O5U  CONST_14  C21   C10  C5   C6   180.00   0.0  0
 O5U  CONST_15  C13   C7   C12  C11  180.00   0.0  0
 O5U  CONST_16  C21   C10  C7   C12  180.00   0.0  0
 O5U  CONST_17  O36   C12  C7   C13    0.00   0.0  0
 O5U  CONST_18  H4    C4   C2   C1   180.00   0.0  0
 O5U  CONST_19  H3    C3   C1   C2   180.00   0.0  0
 O5U  CONST_20  H2    C2   C1   C3   180.00   0.0  0
 O5U  CONST_21  H1    C1   C2   C4   180.00   0.0  0
 O5U  CONST_22  H5    C5   C10  C7   180.00   0.0  0
 O5U  CONST_23  H6    C6   C5   C10  180.00   0.0  0
 O5U  CONST_24  C22   C14  N29  C19  180.00   0.0  0
 O5U  CONST_25  O34   C14  N29  C19    0.00   0.0  0
 O5U  CONST_26  H29   N29  C14  C22    0.00   0.0  0
 O5U  Var_01    C19   C16  C8   C3   161.46  30.0  1
 O5U  Var_02    C20   C17  O36  C12   46.27  30.0  1
 O5U  Var_03    C18   C21  C10  C5    96.14  30.0  2
 O5U  Var_04    O31   C13  C7   C10  -80.74  30.0  2
 O5U  Var_05    C20   C24  C23  C15  175.25  30.0  3
 O5U  Var_06    C26   C25  C22  C14  179.45  30.0  3
 O5U  Var_07    C27   C26  C25  C22  178.96  30.0  3
 O5U  Var_08    O32   C15  C23  C24  175.01  30.0  2
 O5U  Var_09    N29   C14  C22  C25  117.03  30.0  1
 O5U  Var_10    C28   C27  C26  C25  179.93  30.0  3
 O5U  Var_11    N30   C28  C27  C26  179.64  30.0  3
 O5U  Var_12    H301  N30  C28  C27  177.61  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
 O5U  chir_01  C18  C9   C19  C21  positiv
 O5U  chir_02  C19  N29  C16  C18  negativ
 O5U  chir_03  C20  C17  C24  O37  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
 O5U  plan-1  C1   0.020
 O5U  plan-1  C2   0.020
 O5U  plan-1  C3   0.020
 O5U  plan-1  C4   0.020
 O5U  plan-1  C8   0.020
 O5U  plan-1  C9   0.020
 O5U  plan-1  C16  0.020
 O5U  plan-1  C18  0.020
 O5U  plan-1  H1   0.020
 O5U  plan-1  H2   0.020
 O5U  plan-1  H3   0.020
 O5U  plan-1  H4   0.020
 O5U  plan-2  C5   0.020
 O5U  plan-2  C6   0.020
 O5U  plan-2  C7   0.020
 O5U  plan-2  C10  0.020
 O5U  plan-2  C11  0.020
 O5U  plan-2  C12  0.020
 O5U  plan-2  C21  0.020
 O5U  plan-2  O36  0.020
 O5U  plan-2  O37  0.020
 O5U  plan-2  H5   0.020
 O5U  plan-2  H6   0.020
 O5U  plan-2  C13  0.020
 O5U  plan-3  C19  0.020
 O5U  plan-3  C22  0.020
 O5U  plan-3  N29  0.020
 O5U  plan-3  O34  0.020
 O5U  plan-3  H29  0.020
 O5U  plan-3  C14  0.020
 O5U  plan-4  C15  0.020
 O5U  plan-4  O32  0.020
 O5U  plan-4  O35  0.020
 O5U  plan-4  C23  0.020
 O5U  plan-5  C7   0.020
 O5U  plan-5  O31  0.020
 O5U  plan-5  O33  0.020
 O5U  plan-5  C13  0.020

