# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 02:27:40 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C
#
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
 UA1  UA1  N-(tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide  ligand  68  37  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UA1
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
 UA1  O50   O  O      0  -0.621  -0.9950  6.1117   1.1071
 UA1  C49   C  C      0   0.718  -1.8484  5.2993   1.4081
 UA1  O51   O  O2     0  -0.497  -2.9707  5.0517   0.7418
 UA1  C52   C  CT     0   0.217  -3.2817  5.6519  -0.5449
 UA1  C55   C  CH3    0  -0.681  -2.2716  5.2138  -1.5946
 UA1  C54   C  CH3    0  -0.669  -4.6530  5.0733  -0.8706
 UA1  C53   C  CH3    0  -0.685  -3.3750  7.1692  -0.4345
 UA1  N32   N  NH1    0  -0.575  -1.7800  4.5239   2.5165
 UA1  C31   C  CH1    0  -0.191  -0.6021  4.5185   3.3403
 UA1  C34   C  CH2    0  -0.541  -0.8336  3.6496   4.5848
 UA1  C37   C  CR6    0   0.046  -1.9708  4.1543   5.4279
 UA1  C39   C  CR16   0  -0.227  -1.8245  5.2876   6.2226
 UA1  C42   C  CR16   0  -0.363  -2.8739  5.7758   6.9847
 UA1  C38   C  CR6    0   0.390  -4.1077  5.1286   6.9664
 UA1  O47   O  OH1    0  -0.670  -5.1635  5.5512   7.6903
 UA1  C41   C  CR16   0  -0.304  -4.2702  3.9927   6.1789
 UA1  C40   C  CR16   0  -0.294  -3.2091  3.5193   5.4236
 UA1  C28   C  C      0   0.586   0.6226  3.9687   2.5933
 UA1  O30   O  O      0  -0.441   0.5402  3.0315   1.8161
 UA1  N19   N  NH1    0  -0.651   1.7736  4.5858   2.9174
 UA1  C11   C  CH1    0  -0.136   3.0912  4.1793   2.4953
 UA1  C20   C  C      0   0.557   3.8547  3.6349   3.7034
 UA1  N22   N  NH1    0  -0.621   4.5358  2.5045   3.4910
 UA1  C23   C  CH3    0  -0.514   5.3274  1.8583   4.5121
 UA1  O21   O  O      0  -0.428   3.8543  4.2414   4.7616
 UA1  C66   C  CH2    0  -0.591   3.8859  5.3558   1.8955
 UA1  C7    C  CR6    0   0.061   3.4590  5.7490   0.5067
 UA1  C4    C  CR16   0  -0.275   4.3288  5.5825  -0.5669
 UA1  C2    C  CR16   0  -0.288   3.9596  5.9347  -1.8579
 UA1  C3    C  CR16   0  -0.252   2.2008  6.2881   0.2327
 UA1  C6    C  CR16   0  -0.285   1.8225  6.6501  -1.0420
 UA1  C5    C  CR6    0   0.359   2.7007  6.4768  -2.1191
 UA1  N9    N  NC1    0  -0.847   2.3821  6.8694  -3.4136
 UA1  S14   S  S      0   1.449   0.8138  6.6436  -4.0788
 UA1  O15   O  OS    -1  -0.839   0.3590  5.3131  -3.6596
 UA1  O16   O  OS     0  -0.613   0.0152  7.7420  -3.5277
 UA1  O17   O  OS     0  -0.737   1.0875  6.7624  -5.5140
 UA1  H551  H  HCH3   0   0.196  -2.2149  4.1254  -1.6523
 UA1  H552  H  HCH3   0   0.222  -2.5783  5.5800  -2.5735
 UA1  H553  H  HCH3   0   0.291  -1.2763  5.6036  -1.4027
 UA1  H541  H  HCH3   0   0.253  -5.3905  5.3491  -0.1153
 UA1  H542  H  HCH3   0   0.212  -4.6205  3.9850  -0.9399
 UA1  H543  H  HCH3   0   0.203  -4.9966  5.4586  -1.8300
 UA1  H531  H  HCH3   0   0.266  -2.4079  7.6358  -0.2608
 UA1  H532  H  HCH3   0   0.239  -3.7771  7.5715  -1.3648
 UA1  H533  H  HCH3   0   0.229  -4.0536  7.4626   0.3679
 UA1  HN32  H  HNH1   0   0.394  -2.4696  3.8013   2.6473
 UA1  H31   H  HCH1   0   0.293  -0.3986  5.5421   3.6705
 UA1  H341  H  HCH2   0   0.261   0.0916  3.6353   5.1661
 UA1  H342  H  HCH2   0   0.262  -1.0226  2.6193   4.2730
 UA1  H39   H  HCR6   0   0.273  -0.8711  5.8027   6.2591
 UA1  H42   H  HCR6   0   0.249  -2.7281  6.6577   7.5981
 UA1  HO47  H  HOH1   0   0.453  -4.9378  6.3495   8.1803
 UA1  H41   H  HCR6   0   0.276  -5.2242  3.4801   6.1614
 UA1  H40   H  HCR6   0   0.254  -3.3526  2.6280   4.8226
 UA1  HN19  H  HNH1   0   0.382   1.7324  5.3287   3.5979
 UA1  H11   H  HCH1   0   0.280   2.9679  3.4084   1.7332
 UA1  HN22  H  HNH1   0   0.387   4.4024  2.0146   2.6223
 UA1  H231  H  HCH3   0   0.210   4.7107  1.2785   5.2016
 UA1  H232  H  HCH3   0   0.201   5.8856  2.5950   5.0855
 UA1  H233  H  HCH3   0   0.247   6.0369  1.1876   4.0336
 UA1  H661  H  HCH2   0   0.291   4.9433  5.0767   1.8677
 UA1  H662  H  HCH2   0   0.245   3.8144  6.2077   2.5836
 UA1  H4    H  HCR6   0   0.265   5.3213  5.1731  -0.3987
 UA1  H2    H  HCR6   0   0.247   4.6642  5.7959  -2.6705
 UA1  H3    H  HCR6   0   0.260   1.4842  6.4274   1.0325
 UA1  H6    H  HCR6   0   0.239   0.8393  7.0697  -1.2019
 UA1  HN9   H  HNC1   0   0.375   3.0899  6.6119  -4.0892

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
 UA1  O50  C49   double    1.216  0.020  1.216
 UA1  C49  O51   single    1.329  0.020  1.329
 UA1  C49  N32   single    1.354  0.020  1.354
 UA1  O51  C52   single    1.454  0.020  1.454
 UA1  C52  C54   single    1.524  0.020  1.524
 UA1  C52  C55   single    1.521  0.020  1.521
 UA1  C52  C53   single    1.524  0.020  1.524
 UA1  C55  H551  single    0.970  0.020  1.090
 UA1  C55  H552  single    0.970  0.020  1.090
 UA1  C55  H553  single    0.970  0.020  1.090
 UA1  C54  H541  single    0.970  0.020  1.090
 UA1  C54  H542  single    0.970  0.020  1.090
 UA1  C54  H543  single    0.970  0.020  1.090
 UA1  C53  H531  single    0.970  0.020  1.090
 UA1  C53  H532  single    0.970  0.020  1.090
 UA1  C53  H533  single    0.970  0.020  1.090
 UA1  N32  C31   single    1.437  0.020  1.437
 UA1  N32  HN32  single    0.860  0.020  1.020
 UA1  C31  C34   single    1.535  0.020  1.535
 UA1  C31  C28   single    1.536  0.020  1.536
 UA1  C31  H31   single    0.970  0.020  1.090
 UA1  C34  C37   single    1.503  0.020  1.503
 UA1  C34  H341  single    0.970  0.020  1.090
 UA1  C34  H342  single    0.970  0.020  1.090
 UA1  C37  C39   aromatic  1.392  0.020  1.392
 UA1  C37  C40   aromatic  1.392  0.020  1.392
 UA1  C39  C42   aromatic  1.386  0.020  1.386
 UA1  C39  H39   single    0.930  0.020  1.080
 UA1  C42  C38   aromatic  1.393  0.020  1.393
 UA1  C42  H42   single    0.930  0.020  1.080
 UA1  C38  O47   single    1.348  0.020  1.348
 UA1  C38  C41   aromatic  1.392  0.020  1.392
 UA1  O47  HO47  single    0.850  0.020  0.980
 UA1  C41  C40   aromatic  1.386  0.020  1.386
 UA1  C41  H41   single    0.930  0.020  1.080
 UA1  C40  H40   single    0.930  0.020  1.080
 UA1  C28  N19   single    1.346  0.020  1.346
 UA1  C28  O30   double    1.220  0.020  1.220
 UA1  N19  C11   single    1.442  0.020  1.442
 UA1  N19  HN19  single    0.860  0.020  1.020
 UA1  C11  C66   single    1.541  0.020  1.541
 UA1  C11  C20   single    1.529  0.020  1.529
 UA1  C11  H11   single    0.970  0.020  1.090
 UA1  C20  O21   double    1.220  0.020  1.220
 UA1  C20  N22   single    1.337  0.020  1.337
 UA1  N22  C23   single    1.445  0.020  1.445
 UA1  N22  HN22  single    0.860  0.020  1.020
 UA1  C23  H231  single    0.970  0.020  1.090
 UA1  C23  H232  single    0.970  0.020  1.090
 UA1  C23  H233  single    0.970  0.020  1.090
 UA1  C66  C7    single    1.505  0.020  1.505
 UA1  C66  H661  single    0.970  0.020  1.090
 UA1  C66  H662  single    0.970  0.020  1.090
 UA1  C7   C4    aromatic  1.392  0.020  1.392
 UA1  C7   C3    aromatic  1.396  0.020  1.396
 UA1  C4   C2    aromatic  1.388  0.020  1.388
 UA1  C4   H4    single    0.930  0.020  1.080
 UA1  C2   C5    aromatic  1.395  0.020  1.395
 UA1  C2   H2    single    0.930  0.020  1.080
 UA1  C3   C6    aromatic  1.378  0.020  1.378
 UA1  C3   H3    single    0.930  0.020  1.080
 UA1  C6   C5    aromatic  1.400  0.020  1.400
 UA1  C6   H6    single    0.930  0.020  1.080
 UA1  C5   N9    single    1.390  0.020  1.390
 UA1  N9   S14   single    1.718  0.020  1.718
 UA1  N9   HN9   single    0.890  0.020  1.040
 UA1  S14  O16   deloc     1.466  0.020  1.466
 UA1  S14  O17   deloc     1.466  0.020  1.466
 UA1  S14  O15   deloc     1.467  0.020  1.467

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
 UA1  N32   C49  O51   110.26  3.000
 UA1  N32   C49  O50   123.34  3.000
 UA1  O51   C49  O50   126.38  3.000
 UA1  C52   O51  C49   123.22  3.000
 UA1  C53   C52  C54   109.79  3.000
 UA1  C53   C52  C55   112.17  3.000
 UA1  C54   C52  C55   109.92  3.000
 UA1  C53   C52  O51   111.10  3.000
 UA1  C55   C52  O51   110.48  3.000
 UA1  C54   C52  O51   103.00  3.000
 UA1  H553  C55  H552  107.23  3.000
 UA1  H553  C55  H551  108.64  3.000
 UA1  H552  C55  H551  107.60  3.000
 UA1  H553  C55  C52   112.53  3.000
 UA1  H552  C55  C52   109.65  3.000
 UA1  H551  C55  C52   110.99  3.000
 UA1  H543  C54  H542  107.84  3.000
 UA1  H543  C54  H541  107.88  3.000
 UA1  H542  C54  H541  108.44  3.000
 UA1  H543  C54  C52   109.74  3.000
 UA1  H542  C54  C52   111.45  3.000
 UA1  H541  C54  C52   111.37  3.000
 UA1  H533  C53  H532  107.39  3.000
 UA1  H533  C53  H531  108.68  3.000
 UA1  H532  C53  H531  107.81  3.000
 UA1  H533  C53  C52   111.04  3.000
 UA1  H532  C53  C52   109.14  3.000
 UA1  H531  C53  C52   112.59  3.000
 UA1  HN32  N32  C31   118.94  3.000
 UA1  HN32  N32  C49   118.84  3.000
 UA1  C31   N32  C49   120.83  3.000
 UA1  H31   C31  C28   109.46  3.000
 UA1  H31   C31  C34   108.22  3.000
 UA1  C28   C31  C34   108.17  3.000
 UA1  H31   C31  N32   108.76  3.000
 UA1  C28   C31  N32   112.08  3.000
 UA1  C34   C31  N32   110.06  3.000
 UA1  H342  C34  H341  106.61  3.000
 UA1  H342  C34  C37   110.23  3.000
 UA1  H341  C34  C37   110.28  3.000
 UA1  H342  C34  C31   109.17  3.000
 UA1  H341  C34  C31   108.11  3.000
 UA1  C37   C34  C31   112.26  3.000
 UA1  C40   C37  C39   117.83  3.000
 UA1  C40   C37  C34   121.22  3.000
 UA1  C39   C37  C34   120.94  3.000
 UA1  H39   C39  C42   118.69  3.000
 UA1  H39   C39  C37   119.90  3.000
 UA1  C42   C39  C37   121.41  3.000
 UA1  H42   C42  C38   120.29  3.000
 UA1  H42   C42  C39   119.73  3.000
 UA1  C38   C42  C39   119.98  3.000
 UA1  C41   C38  O47   117.92  3.000
 UA1  C41   C38  C42   119.34  3.000
 UA1  O47   C38  C42   122.74  3.000
 UA1  HO47  O47  C38   110.45  3.000
 UA1  H41   C41  C40   120.26  3.000
 UA1  H41   C41  C38   119.89  3.000
 UA1  C40   C41  C38   119.85  3.000
 UA1  H40   C40  C41   118.78  3.000
 UA1  H40   C40  C37   119.64  3.000
 UA1  C41   C40  C37   121.59  3.000
 UA1  N19   C28  O30   124.29  3.000
 UA1  O30   C28  C31   122.05  3.000
 UA1  N19   C28  C31   113.62  3.000
 UA1  HN19  N19  C11   116.27  3.000
 UA1  HN19  N19  C28   117.74  3.000
 UA1  C11   N19  C28   125.58  3.000
 UA1  H11   C11  C66   109.02  3.000
 UA1  H11   C11  C20   110.90  3.000
 UA1  C66   C11  C20   108.77  3.000
 UA1  H11   C11  N19   107.48  3.000
 UA1  C20   C11  N19   108.98  3.000
 UA1  C66   C11  N19   111.71  3.000
 UA1  O21   C20  N22   123.95  3.000
 UA1  N22   C20  C11   115.46  3.000
 UA1  O21   C20  C11   120.55  3.000
 UA1  HN22  N22  C23   117.72  3.000
 UA1  HN22  N22  C20   118.77  3.000
 UA1  C23   N22  C20   123.04  3.000
 UA1  H233  C23  H232  108.35  3.000
 UA1  H233  C23  H231  108.59  3.000
 UA1  H232  C23  H231  108.46  3.000
 UA1  H233  C23  N22   108.81  3.000
 UA1  H232  C23  N22   110.54  3.000
 UA1  H231  C23  N22   111.99  3.000
 UA1  H662  C66  H661  106.08  3.000
 UA1  H662  C66  C7    110.93  3.000
 UA1  H661  C66  C7    108.50  3.000
 UA1  H662  C66  C11   108.36  3.000
 UA1  H661  C66  C11   108.27  3.000
 UA1  C7    C66  C11   114.34  3.000
 UA1  C3    C7   C4    117.27  3.000
 UA1  C3    C7   C66   122.52  3.000
 UA1  C4    C7   C66   120.22  3.000
 UA1  H4    C4   C2    118.84  3.000
 UA1  H4    C4   C7    119.77  3.000
 UA1  C2    C4   C7    121.39  3.000
 UA1  H2    C2   C5    119.72  3.000
 UA1  H2    C2   C4    119.45  3.000
 UA1  C5    C2   C4    120.83  3.000
 UA1  H3    C3   C6    117.88  3.000
 UA1  H3    C3   C7    120.08  3.000
 UA1  C6    C3   C7    122.03  3.000
 UA1  H6    C6   C5    120.31  3.000
 UA1  H6    C6   C3    119.24  3.000
 UA1  C5    C6   C3    120.44  3.000
 UA1  N9    C5   C6    122.52  3.000
 UA1  N9    C5   C2    119.40  3.000
 UA1  C6    C5   C2    118.03  3.000
 UA1  HN9   N9   S14   110.28  3.000
 UA1  HN9   N9   C5    112.94  3.000
 UA1  S14   N9   C5    122.19  3.000
 UA1  O17   S14  O16   114.15  3.000
 UA1  O17   S14  O15   114.28  3.000
 UA1  O16   S14  O15   113.78  3.000
 UA1  O15   S14  N9    106.95  3.000
 UA1  O17   S14  N9    101.42  3.000
 UA1  O16   S14  N9    104.67  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
 UA1  CONST_01  C38   C42  C39  C37     0.00   0.0  0
 UA1  CONST_02  C38   C41  C40  C37     0.00   0.0  0
 UA1  CONST_03  C41   C40  C37  C39     0.00   0.0  0
 UA1  CONST_04  C41   C38  C42  C39     0.00   0.0  0
 UA1  CONST_05  C40   C37  C39  C42     0.00   0.0  0
 UA1  CONST_06  C40   C41  C38  C42     0.00   0.0  0
 UA1  CONST_07  C5    C2   C4   C7      0.00   0.0  0
 UA1  CONST_08  C5    C6   C3   C7      0.00   0.0  0
 UA1  CONST_09  C6    C3   C7   C4      0.00   0.0  0
 UA1  CONST_10  C6    C5   C2   C4      0.00   0.0  0
 UA1  CONST_11  C3    C7   C4   C2      0.00   0.0  0
 UA1  CONST_12  C3    C6   C5   C2      0.00   0.0  0
 UA1  CONST_13  C42   C39  C37  C34   180.00   0.0  0
 UA1  CONST_14  C41   C40  C37  C34   180.00   0.0  0
 UA1  CONST_15  O47   C38  C42  C39   180.00   0.0  0
 UA1  CONST_16  C40   C41  C38  O47   180.00   0.0  0
 UA1  CONST_17  C2    C4   C7   C66   180.00   0.0  0
 UA1  CONST_18  C6    C3   C7   C66   180.00   0.0  0
 UA1  CONST_19  N9    C5   C2   C4    180.00   0.0  0
 UA1  CONST_20  N9    C5   C6   C3    180.00   0.0  0
 UA1  CONST_21  H42   C42  C39  C37   180.00   0.0  0
 UA1  CONST_22  H41   C41  C40  C37   180.00   0.0  0
 UA1  CONST_23  H40   C40  C37  C39   180.00   0.0  0
 UA1  CONST_24  H39   C39  C42  C38   180.00   0.0  0
 UA1  CONST_25  H2    C2   C4   C7    180.00   0.0  0
 UA1  CONST_26  H6    C6   C3   C7    180.00   0.0  0
 UA1  CONST_27  H3    C3   C7   C4    180.00   0.0  0
 UA1  CONST_28  H4    C4   C7   C3    180.00   0.0  0
 UA1  CONST_31  HN9   N9   C5   C2      0.00   0.0  0
 UA1  CONST_32  C11   N19  C28  C31   180.00   0.0  0
 UA1  CONST_33  C11   N19  C28  O30     0.00   0.0  0
 UA1  CONST_34  C23   N22  C20  C11   180.00   0.0  0
 UA1  CONST_35  O21   C20  N22  C23     0.00   0.0  0
 UA1  CONST_36  HN19  N19  C28  C31     0.00   0.0  0
 UA1  CONST_37  HN22  N22  C20  C11     0.00   0.0  0
 UA1  Var_01    C39   C37  C34  C31   -74.76  30.0  2
 UA1  Var_02    C4    C7   C66  C11  -114.27  30.0  2
 UA1  Var_03    O16   S14  N9   C5     79.55  30.0  3
 UA1  Var_04    C31   N32  C49  O50    -6.76  30.0  2
 UA1  Var_05    C54   C52  O51  C49  -179.40  30.0  3
 UA1  Var_06    N32   C49  O51  C52  -175.07  30.0  2
 UA1  Var_07    H541  C54  C52  O51    60.58  30.0  3
 UA1  Var_08    H551  C55  C52  O51    55.02  30.0  3
 UA1  Var_09    H531  C53  C52  O51    70.13  30.0  3
 UA1  Var_10    H231  C23  N22  C20    79.39  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
 UA1  chir_01  C31  N32  C34  C28  negativ
 UA1  chir_02  C11  N19  C66  C20  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
 UA1  plan-1  C34   0.020
 UA1  plan-1  C37   0.020
 UA1  plan-1  C39   0.020
 UA1  plan-1  C42   0.020
 UA1  plan-1  C38   0.020
 UA1  plan-1  O47   0.020
 UA1  plan-1  C41   0.020
 UA1  plan-1  C40   0.020
 UA1  plan-1  H39   0.020
 UA1  plan-1  H42   0.020
 UA1  plan-1  H41   0.020
 UA1  plan-1  H40   0.020
 UA1  plan-2  C66   0.020
 UA1  plan-2  C7    0.020
 UA1  plan-2  C4    0.020
 UA1  plan-2  C2    0.020
 UA1  plan-2  C3    0.020
 UA1  plan-2  C6    0.020
 UA1  plan-2  C5    0.020
 UA1  plan-2  N9    0.020
 UA1  plan-2  H4    0.020
 UA1  plan-2  H2    0.020
 UA1  plan-2  H3    0.020
 UA1  plan-2  H6    0.020
 UA1  plan-3  C31   0.020
 UA1  plan-3  C28   0.020
 UA1  plan-3  O30   0.020
 UA1  plan-3  N19   0.020
 UA1  plan-3  C11   0.020
 UA1  plan-3  HN19  0.020
 UA1  plan-4  C11   0.020
 UA1  plan-4  C20   0.020
 UA1  plan-4  N22   0.020
 UA1  plan-4  C23   0.020
 UA1  plan-4  O21   0.020
 UA1  plan-4  HN22  0.020
 UA1  plan-5  C5    0.020
 UA1  plan-5  N9    0.020
 UA1  plan-5  S14   0.020
 UA1  plan-5  HN9   0.020
 UA1  plan-6  O50   0.020
 UA1  plan-6  C49   0.020
 UA1  plan-6  O51   0.020
 UA1  plan-6  N32   0.020

