# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 05:42:37 2021
#   Inital geometry file: a 159 line input string
#   Ligand name: (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C)C(=O)N5
#
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
 U2J  U2J  (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide  ligand  63  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U2J
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
 U2J  C19  C  CR16  0  -0.263   7.4959  -10.1838  13.8588
 U2J  C21  C  CR16  0  -0.268   8.4529  -12.3414  14.3347
 U2J  C18  C  CR16  0  -0.243   8.5042   -9.5790  14.5867
 U2J  C22  C  CR16  0  -0.255   9.4463  -11.7348  15.0822
 U2J  C7   C  CR15  0  -0.511  10.3101   -6.1775  19.2145
 U2J  C20  C  CR6   0   0.056   7.4697  -11.5701  13.7178
 U2J  C17  C  CR6   0  -0.051   9.4902  -10.3491  15.1972
 U2J  C6   C  CR5   0   0.219  11.5648   -6.5112  19.6175
 U2J  C23  C  CR5   0   0.507   6.4078  -12.1811  12.9300
 U2J  C5   C  CR5   0   0.085  11.6573   -7.3701  17.6008
 U2J  C13  C  C     0   0.544  10.7933   -6.5944   9.5394
 U2J  C14  C  C     0   0.715  12.9199   -7.3273   8.5644
 U2J  C16  C  C     0   0.537  10.5505   -9.7335  16.0474
 U2J  C12  C  CH2   0  -0.562  11.5720   -5.5616  10.3084
 U2J  C4   C  CH2   0  -0.496  12.8506   -6.9931  15.4089
 U2J  C2   C  CH2   0  -0.270  11.2250   -8.2134  14.1694
 U2J  C1   C  CR15  0  -0.125  12.2147   -8.0044  16.3686
 U2J  C11  C  CH1   0  -0.274  12.9768   -6.0419  10.6333
 U2J  C3   C  CR15  0  -0.076  12.6431   -7.6494  14.0517
 U2J  C9   C  CH3   0  -0.514  14.0512   -6.3745  22.4210
 U2J  N10  N  NR15  0  -0.505   6.2688  -13.4788  12.6434
 U2J  N2   N  N     0  -0.409  12.3144   -7.1854  18.6930
 U2J  N7   N  N     0  -0.340   5.4003  -11.5573  12.3606
 U2J  N9   N  N     0  -0.069   5.1868  -13.6461  11.9055
 U2J  N8   N  N     0  -0.136   4.6784  -12.4882  11.7449
 U2J  N6   N  NH1   0  -0.626  13.5720   -6.5057   9.4162
 U2J  N5   N  NT    0  -0.544  11.5260   -7.3898   8.6891
 U2J  N1   N  NR5   0  -0.512  11.1664   -8.6295  15.5664
 U2J  N4   N  NH1   0  -0.656  12.8156   -6.7348  12.9534
 U2J  O4   O  O     0  -0.442   9.5884   -6.6878   9.6342
 U2J  O3   O  O     0  -0.490  13.4840   -7.9646   7.6968
 U2J  O5   O  O     0  -0.457  10.8234  -10.1971  17.1426
 U2J  S1   S  S2    0   0.261  10.0502   -6.7260  17.6191
 U2J  H21  H  HCR6  0   0.275   6.7293   -9.5766  13.3974
 U2J  H22  H  HCR6  0   0.262   8.4558  -13.4201  14.2485
 U2J  H20  H  HCR6  0   0.275   8.5028   -8.5011  14.6867
 U2J  H23  H  HCR6  0   0.277  10.1972  -12.3457  15.5648
 U2J  H7   H  HCR5  0   0.316   9.5450   -5.6591  19.7697
 U2J  H15  H  HCH2  0   0.319  11.6365   -4.6613   9.6902
 U2J  H14  H  HCH2  0   0.295  11.0140   -5.2932  11.2039
 U2J  H5   H  HCH2  0   0.292  13.8963   -6.8153  15.6519
 U2J  H6   H  HCH2  0   0.264  12.3215   -6.0370  15.4497
 U2J  H3   H  HCH2  0   0.255  10.4944   -7.4298  13.9516
 U2J  H2   H  HCH2  0   0.282  11.0529   -9.0472  13.4921
 U2J  H1   H  HCR5  0   0.304  12.9563   -8.7451  16.6797
 U2J  H13  H  HCH1  0   0.321  13.5640   -5.2034  11.0101
 U2J  H4   H  HCR5  0   0.283  13.3482   -8.4767  13.9380
 U2J  H19  H  HCH3  0   0.263   9.7834   -8.3050   8.0216
 U2J  H17  H  HCH3  0   0.255  11.0414   -8.1647   6.7928
 U2J  H18  H  HCH3  0   0.253  11.1858   -9.3736   8.0789
 U2J  H9   H  HCH3  0   0.253  15.0642   -6.7541  22.3264
 U2J  H10  H  HCH3  0   0.241  14.1024   -5.3127  22.6628
 U2J  H11  H  HCH3  0   0.240  13.5667   -6.8908  23.2506
 U2J  H24  H  HNR5  0   0.453   6.8409  -14.2738  12.8925
 U2J  H16  H  HNH1  0   0.412  14.5782   -6.5690   9.3785
 U2J  H8   H  HNH1  0   0.410  13.8362   -7.0957  20.4359
 U2J  H12  H  HNH1  0   0.413  12.7870   -5.7445  13.1435
 U2J  C8   C  C     0   0.500  12.1094   -6.1886  20.9614
 U2J  C10  C  C     0   0.570  12.9270   -7.1577  11.6852
 U2J  C15  C  CH3   0  -0.528  10.8503   -8.3655   7.8441
 U2J  N3   N  NH1   0  -0.632  13.3619   -6.6011  21.1741
 U2J  O1   O  O     0  -0.491  11.4379   -5.5869  21.7904
 U2J  O2   O  O     0  -0.465  12.9450   -8.3333  11.3650

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
 U2J  O3   C14  double    1.215  0.020  1.215
 U2J  C15  N5   single    1.457  0.020  1.457
 U2J  C14  N5   single    1.401  0.020  1.401
 U2J  C14  N6   single    1.351  0.020  1.351
 U2J  N5   C13  single    1.376  0.020  1.376
 U2J  C13  O4   double    1.212  0.020  1.212
 U2J  C13  C12  single    1.505  0.020  1.505
 U2J  N6   C11  single    1.432  0.020  1.432
 U2J  C12  C11  single    1.520  0.020  1.520
 U2J  C11  C10  single    1.534  0.020  1.534
 U2J  O2   C10  double    1.219  0.020  1.219
 U2J  C10  N4   single    1.341  0.020  1.341
 U2J  N9   N8   aromatic  1.275  0.020  1.275
 U2J  N9   N10  aromatic  1.320  0.020  1.320
 U2J  N8   N7   aromatic  1.329  0.020  1.329
 U2J  N10  C23  aromatic  1.336  0.020  1.336
 U2J  N4   C3   single    1.440  0.020  1.440
 U2J  N7   C23  aromatic  1.315  0.020  1.315
 U2J  C23  C20  single    1.457  0.020  1.457
 U2J  C20  C19  aromatic  1.394  0.020  1.394
 U2J  C20  C21  aromatic  1.394  0.020  1.394
 U2J  C3   C2   single    1.531  0.020  1.531
 U2J  C3   C4   single    1.522  0.020  1.522
 U2J  C2   N1   single    1.459  0.020  1.459
 U2J  C19  C18  aromatic  1.383  0.020  1.383
 U2J  C21  C22  aromatic  1.383  0.020  1.383
 U2J  C18  C17  aromatic  1.392  0.020  1.392
 U2J  C22  C17  aromatic  1.391  0.020  1.391
 U2J  C4   C1   single    1.532  0.020  1.532
 U2J  C17  C16  single    1.492  0.020  1.492
 U2J  N1   C16  single    1.353  0.020  1.353
 U2J  N1   C1   single    1.461  0.020  1.461
 U2J  C16  O5   double    1.220  0.020  1.220
 U2J  C1   C5   single    1.494  0.020  1.494
 U2J  S1   C5   aromatic  1.731  0.020  1.731
 U2J  S1   C7   aromatic  1.707  0.020  1.707
 U2J  C5   N2   aromatic  1.288  0.020  1.288
 U2J  N2   C6   aromatic  1.368  0.020  1.368
 U2J  C7   C6   aromatic  1.359  0.020  1.359
 U2J  C6   C8   single    1.486  0.020  1.486
 U2J  C8   N3   single    1.336  0.020  1.336
 U2J  C8   O1   double    1.225  0.020  1.225
 U2J  N3   C9   single    1.443  0.020  1.443
 U2J  C19  H21  single    0.930  0.020  1.080
 U2J  C21  H22  single    0.930  0.020  1.080
 U2J  C18  H20  single    0.930  0.020  1.080
 U2J  C22  H23  single    0.930  0.020  1.080
 U2J  C7   H7   single    0.930  0.020  1.080
 U2J  C12  H15  single    0.970  0.020  1.090
 U2J  C12  H14  single    0.970  0.020  1.090
 U2J  C4   H5   single    0.970  0.020  1.090
 U2J  C4   H6   single    0.970  0.020  1.090
 U2J  C2   H3   single    0.970  0.020  1.090
 U2J  C2   H2   single    0.970  0.020  1.090
 U2J  C1   H1   single    0.970  0.020  1.090
 U2J  C11  H13  single    0.970  0.020  1.090
 U2J  C3   H4   single    0.970  0.020  1.090
 U2J  C15  H19  single    0.970  0.020  1.090
 U2J  C15  H17  single    0.970  0.020  1.090
 U2J  C15  H18  single    0.970  0.020  1.090
 U2J  C9   H9   single    0.970  0.020  1.090
 U2J  C9   H10  single    0.970  0.020  1.090
 U2J  C9   H11  single    0.970  0.020  1.090
 U2J  N10  H24  single    0.860  0.020  1.020
 U2J  N6   H16  single    0.890  0.020  1.040
 U2J  N3   H8   single    0.860  0.020  1.020
 U2J  N4   H12  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
 U2J  H21  C19  C20  120.14  3.000
 U2J  H21  C19  C18  119.73  3.000
 U2J  C20  C19  C18  120.13  3.000
 U2J  H22  C21  C20  121.22  3.000
 U2J  H22  C21  C22  118.57  3.000
 U2J  C20  C21  C22  120.21  3.000
 U2J  H20  C18  C17  120.75  3.000
 U2J  H20  C18  C19  118.89  3.000
 U2J  C17  C18  C19  120.35  3.000
 U2J  H23  C22  C17  120.25  3.000
 U2J  H23  C22  C21  119.47  3.000
 U2J  C17  C22  C21  120.27  3.000
 U2J  H7   C7   S1   121.85  3.000
 U2J  H7   C7   C6   128.35  3.000
 U2J  S1   C7   C6   109.80  3.000
 U2J  C23  C20  C21  121.44  3.000
 U2J  C21  C20  C19  119.50  3.000
 U2J  C23  C20  C19  119.06  3.000
 U2J  C16  C17  C22  118.72  3.000
 U2J  C16  C17  C18  121.67  3.000
 U2J  C22  C17  C18  119.50  3.000
 U2J  N2   C6   C8   121.17  3.000
 U2J  C8   C6   C7   123.59  3.000
 U2J  N2   C6   C7   115.24  3.000
 U2J  N7   C23  N10  106.75  3.000
 U2J  N7   C23  C20  126.43  3.000
 U2J  N10  C23  C20  126.81  3.000
 U2J  S1   C5   N2   114.29  3.000
 U2J  N2   C5   C1   124.75  3.000
 U2J  S1   C5   C1   120.86  3.000
 U2J  O4   C13  N5   122.22  3.000
 U2J  O4   C13  C12  121.82  3.000
 U2J  N5   C13  C12  115.91  3.000
 U2J  O3   C14  N5   120.13  3.000
 U2J  N5   C14  N6   116.82  3.000
 U2J  O3   C14  N6   123.01  3.000
 U2J  O5   C16  N1   121.84  3.000
 U2J  O5   C16  C17  120.91  3.000
 U2J  N1   C16  C17  117.24  3.000
 U2J  H14  C12  H15  106.98  3.000
 U2J  H14  C12  C11  112.07  3.000
 U2J  H15  C12  C11  109.05  3.000
 U2J  H14  C12  C13  108.92  3.000
 U2J  H15  C12  C13  107.85  3.000
 U2J  C11  C12  C13  111.76  3.000
 U2J  H6   C4   H5   108.29  3.000
 U2J  H6   C4   C3   110.14  3.000
 U2J  H5   C4   C3   113.62  3.000
 U2J  H6   C4   C1   110.66  3.000
 U2J  H5   C4   C1   111.52  3.000
 U2J  C3   C4   C1   102.55  3.000
 U2J  H2   C2   H3   108.64  3.000
 U2J  H2   C2   N1   111.79  3.000
 U2J  H3   C2   N1   111.61  3.000
 U2J  H2   C2   C3   112.40  3.000
 U2J  H3   C2   C3   109.86  3.000
 U2J  N1   C2   C3   102.47  3.000
 U2J  H1   C1   N1   110.68  3.000
 U2J  H1   C1   C4   110.11  3.000
 U2J  N1   C1   C4   103.67  3.000
 U2J  H1   C1   C5   107.82  3.000
 U2J  N1   C1   C5   111.53  3.000
 U2J  C4   C1   C5   113.03  3.000
 U2J  H13  C11  N6   108.59  3.000
 U2J  H13  C11  C12  109.18  3.000
 U2J  N6   C11  C12  107.75  3.000
 U2J  H13  C11  C10  109.86  3.000
 U2J  C12  C11  C10  110.27  3.000
 U2J  N6   C11  C10  111.14  3.000
 U2J  H4   C3   N4   108.92  3.000
 U2J  H4   C3   C2   109.07  3.000
 U2J  N4   C3   C2   113.81  3.000
 U2J  H4   C3   C4   109.35  3.000
 U2J  C2   C3   C4   102.51  3.000
 U2J  N4   C3   C4   112.96  3.000
 U2J  H11  C9   H10  108.25  3.000
 U2J  H11  C9   H9   108.37  3.000
 U2J  H10  C9   H9   108.42  3.000
 U2J  H11  C9   N3   111.76  3.000
 U2J  H10  C9   N3   111.54  3.000
 U2J  H9   C9   N3   108.39  3.000
 U2J  H24  N10  N9   120.13  3.000
 U2J  H24  N10  C23  130.71  3.000
 U2J  N9   N10  C23  109.16  3.000
 U2J  C5   N2   C6   111.36  3.000
 U2J  N8   N7   C23  106.52  3.000
 U2J  N8   N9   N10  106.39  3.000
 U2J  N9   N8   N7   111.18  3.000
 U2J  H16  N6   C11  117.81  3.000
 U2J  H16  N6   C14  114.81  3.000
 U2J  C11  N6   C14  122.15  3.000
 U2J  C15  N5   C14  116.09  3.000
 U2J  C14  N5   C13  124.00  3.000
 U2J  C15  N5   C13  119.91  3.000
 U2J  C1   N1   C2   112.03  3.000
 U2J  C1   N1   C16  118.74  3.000
 U2J  C2   N1   C16  126.28  3.000
 U2J  H12  N4   C3   118.46  3.000
 U2J  H12  N4   C10  119.34  3.000
 U2J  C3   N4   C10  122.07  3.000
 U2J  C5   S1   C7    89.32  3.000
 U2J  O1   C8   N3   123.92  3.000
 U2J  O1   C8   C6   121.20  3.000
 U2J  N3   C8   C6   114.88  3.000
 U2J  O2   C10  N4   123.62  3.000
 U2J  N4   C10  C11  114.93  3.000
 U2J  O2   C10  C11  121.40  3.000
 U2J  H18  C15  H17  109.00  3.000
 U2J  H18  C15  H19  108.66  3.000
 U2J  H17  C15  H19  108.74  3.000
 U2J  H18  C15  N5   110.63  3.000
 U2J  H17  C15  N5   110.83  3.000
 U2J  H19  C15  N5   108.93  3.000
 U2J  H8   N3   C9   119.05  3.000
 U2J  H8   N3   C8   118.46  3.000
 U2J  C9   N3   C8   122.49  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
 U2J  CONST_01  N10  C23  C20  C19   180.00   0.0  0
 U2J  CONST_02  N7   C23  C20  C19     0.00   0.0  0
 U2J  CONST_03  C22  C21  C20  C19     0.00   0.0  0
 U2J  CONST_04  C22  C17  C18  C19     0.00   0.0  0
 U2J  CONST_05  N10  C23  C20  C21     0.00   0.0  0
 U2J  CONST_06  N7   C23  C20  C21   180.00   0.0  0
 U2J  CONST_07  C18  C19  C20  C21     0.00   0.0  0
 U2J  CONST_08  C18  C17  C22  C21     0.00   0.0  0
 U2J  CONST_09  C23  C20  C19  C18   180.00   0.0  0
 U2J  CONST_10  C23  C20  C21  C22   180.00   0.0  0
 U2J  CONST_11  N2   C5   S1   C7      0.00   0.0  0
 U2J  CONST_12  C5   N2   C6   C7      0.00   0.0  0
 U2J  CONST_13  N9   N10  C23  C20   180.00   0.0  0
 U2J  CONST_14  N8   N7   C23  C20   180.00   0.0  0
 U2J  CONST_15  C17  C18  C19  C20     0.00   0.0  0
 U2J  CONST_16  C17  C22  C21  C20     0.00   0.0  0
 U2J  CONST_17  S1   C5   N2   C6      0.00   0.0  0
 U2J  CONST_18  C5   S1   C7   C6      0.00   0.0  0
 U2J  CONST_19  N8   N9   N10  C23     0.00   0.0  0
 U2J  CONST_20  N9   N8   N7   C23     0.00   0.0  0
 U2J  CONST_21  N7   N8   N9   N10     0.00   0.0  0
 U2J  CONST_22  N8   N7   C23  N10     0.00   0.0  0
 U2J  CONST_23  S1   C7   C6   N2      0.00   0.0  0
 U2J  CONST_24  N9   N10  C23  N7      0.00   0.0  0
 U2J  CONST_25  C1   C5   S1   C7    180.00   0.0  0
 U2J  CONST_26  C1   C5   N2   C6    180.00   0.0  0
 U2J  CONST_27  N6   C14  N5   C13     0.00   0.0  0
 U2J  CONST_28  C12  C13  N5   C14     0.00   0.0  0
 U2J  CONST_30  C16  C17  C18  C19   180.00   0.0  0
 U2J  CONST_31  C16  C17  C22  C21   180.00   0.0  0
 U2J  CONST_32  C8   C6   N2   C5    180.00   0.0  0
 U2J  CONST_33  S1   C7   C6   C8    180.00   0.0  0
 U2J  CONST_35  C1   N1   C16  C17   180.00   0.0  0
 U2J  CONST_36  O3   C14  N5   C13   180.00   0.0  0
 U2J  CONST_37  O4   C13  N5   C14   180.00   0.0  0
 U2J  CONST_38  C15  N5   C13  C12   180.00   0.0  0
 U2J  CONST_40  N6   C14  N5   C15   180.00   0.0  0
 U2J  CONST_41  H22  C21  C20  C19   180.00   0.0  0
 U2J  CONST_42  H21  C19  C20  C21   180.00   0.0  0
 U2J  CONST_43  H23  C22  C17  C18   180.00   0.0  0
 U2J  CONST_44  H20  C18  C17  C22   180.00   0.0  0
 U2J  CONST_45  H24  N10  C23  C20     0.00   0.0  0
 U2J  CONST_46  H7   C7   S1   C5    180.00   0.0  0
 U2J  CONST_47  H16  N6   C14  N5    180.00   0.0  0
 U2J  CONST_49  O5   C16  N1   C1      0.00   0.0  0
 U2J  CONST_50  C3   N4   C10  C11   180.00   0.0  0
 U2J  CONST_51  O3   C14  N5   C15     0.00   0.0  0
 U2J  CONST_52  O4   C13  N5   C15     0.00   0.0  0
 U2J  CONST_53  C9   N3   C8   C6    180.00   0.0  0
 U2J  CONST_54  O2   C10  N4   C3      0.00   0.0  0
 U2J  CONST_55  H8   N3   C8   C6      0.00   0.0  0
 U2J  CONST_56  H12  N4   C10  C11     0.00   0.0  0
 U2J  CONST_57  O1   C8   N3   C9      0.00   0.0  0
 U2J  Var_01    C3   C2   N1   C1     17.88  30.0  1
 U2J  Var_02    N1   C16  C17  C18   -46.04  30.0  2
 U2J  Var_03    H15  C12  C13  N5     87.40  30.0  1
 U2J  Var_04    N3   C8   C6   C7    179.85  30.0  2
 U2J  Var_05    H19  C15  N5   C13     0.58  30.0  3
 U2J  Var_06    H9   C9   N3   C8   -177.04  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
 U2J  chir_01  C1   C4  N1   C5   positiv
 U2J  chir_02  C11  N6  C12  C10  negativ
 U2J  chir_03  C3   N4  C2   C4   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
 U2J  plan-1  C13  0.020
 U2J  plan-1  C14  0.020
 U2J  plan-1  C12  0.020
 U2J  plan-1  C11  0.020
 U2J  plan-1  N6   0.020
 U2J  plan-1  N5   0.020
 U2J  plan-1  O4   0.020
 U2J  plan-1  O3   0.020
 U2J  plan-1  H16  0.020
 U2J  plan-1  C15  0.020
 U2J  plan-2  C20  0.020
 U2J  plan-2  C23  0.020
 U2J  plan-2  N10  0.020
 U2J  plan-2  N7   0.020
 U2J  plan-2  N9   0.020
 U2J  plan-2  N8   0.020
 U2J  plan-2  H24  0.020
 U2J  plan-3  C7   0.020
 U2J  plan-3  C6   0.020
 U2J  plan-3  C5   0.020
 U2J  plan-3  C1   0.020
 U2J  plan-3  N2   0.020
 U2J  plan-3  S1   0.020
 U2J  plan-3  H7   0.020
 U2J  plan-3  C8   0.020
 U2J  plan-4  C19  0.020
 U2J  plan-4  C21  0.020
 U2J  plan-4  C18  0.020
 U2J  plan-4  C22  0.020
 U2J  plan-4  C20  0.020
 U2J  plan-4  C17  0.020
 U2J  plan-4  C23  0.020
 U2J  plan-4  C16  0.020
 U2J  plan-4  H21  0.020
 U2J  plan-4  H22  0.020
 U2J  plan-4  H20  0.020
 U2J  plan-4  H23  0.020
 U2J  plan-5  C6   0.020
 U2J  plan-5  C9   0.020
 U2J  plan-5  H8   0.020
 U2J  plan-5  C8   0.020
 U2J  plan-5  N3   0.020
 U2J  plan-5  O1   0.020
 U2J  plan-6  C11  0.020
 U2J  plan-6  C3   0.020
 U2J  plan-6  N4   0.020
 U2J  plan-6  H12  0.020
 U2J  plan-6  C10  0.020
 U2J  plan-6  O2   0.020
 U2J  plan-7  C17  0.020
 U2J  plan-7  C16  0.020
 U2J  plan-7  C2   0.020
 U2J  plan-7  C1   0.020
 U2J  plan-7  N1   0.020
 U2J  plan-7  O5   0.020

