# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:12:06 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)c2cccc(O)c2O)CCNC(=O)c3cccc(O)c3O
#
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
 TC2  TC2  N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide  ligand  69  40  .  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_TC2
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
 TC2  C1    C  CR6   0  -0.173  -5.5437   2.4903  -0.2964
 TC2  C2    C  CR6   0   0.252  -5.9232   3.7928   0.0543
 TC2  C3    C  CR6   0   0.307  -7.1527   4.3113  -0.3917
 TC2  C4    C  CR16  0  -0.344  -7.9808   3.5354  -1.1768
 TC2  C5    C  CR16  0  -0.259  -7.6039   2.2403  -1.5293
 TC2  C6    C  CR16  0  -0.330  -6.4033   1.7234  -1.0954
 TC2  C7    C  C     0   0.638  -4.2368   1.9992   0.2082
 TC2  O8    O  O     0  -0.545  -3.5124   2.7406   0.8939
 TC2  N9    N  NH1   0  -0.658  -3.8704   0.7503  -0.0776
 TC2  C10   C  CH2   0  -0.300  -2.6116   0.1716   0.3399
 TC2  C11   C  CH2   0  -0.302  -1.4777   0.4831  -0.6335
 TC2  N12   N  NT    0  -0.431  -0.2656  -0.2184  -0.2482
 TC2  C13   C  CH2   0  -0.345  -0.2471  -1.5951  -0.7040
 TC2  O14   O  OH1   0  -0.649  -5.1772   4.6054   0.8089
 TC2  O15   O  OH1   0  -0.634  -7.5295   5.5617  -0.0586
 TC2  C16   C  CH2   0  -0.248   0.5179  -2.4803   0.2693
 TC2  N17   N  NH1   0  -0.670   0.5813  -3.8310  -0.2525
 TC2  C18   C  CH2   0  -0.340   0.9456   0.5032  -0.5870
 TC2  C19   C  CH2   0  -0.252   1.2465   1.5751   0.4503
 TC2  N20   N  NH1   0  -0.629   2.4176   2.3292   0.0493
 TC2  C21   C  C     0   0.519   3.0479   3.1679   0.8714
 TC2  O22   O  O     0  -0.464   2.7402   3.3731   2.0321
 TC2  C23   C  CR6   0   0.281   4.1843   3.9140   0.2263
 TC2  N24   N  NR6   0  -0.260   5.3991   3.8506   0.8010
 TC2  C25   C  CR6   0   0.545   6.5307   4.5440   0.3962
 TC2  C26   C  CR16  0  -0.450   6.3182   5.3975  -0.7249
 TC2  C27   C  CR16  0  -0.103   5.0975   5.4762  -1.3282
 TC2  C28   C  CR16  0  -0.404   4.0048   4.7242  -0.8574
 TC2  O29   O  OH1   0  -0.529   5.5765   3.0008   1.8396
 TC2  O30   O  O     0  -0.532   7.5731   4.3452   1.0270
 TC2  C31   C  C     0   0.640   1.2308  -4.8125   0.3680
 TC2  O32   O  O     0  -0.548   1.8352  -4.5995   1.4333
 TC2  C33   C  CR6   0  -0.174   1.2237  -6.1701  -0.2318
 TC2  C34   C  CR6   0   0.252   1.9119  -7.1808   0.4518
 TC2  C35   C  CR6   0   0.308   1.9386  -8.4883  -0.0669
 TC2  C36   C  CR16  0  -0.344   1.2856  -8.7709  -1.2493
 TC2  C37   C  CR16  0  -0.258   0.6006  -7.7664  -1.9316
 TC2  C38   C  CR16  0  -0.331   0.5685  -6.4835  -1.4310
 TC2  O39   O  OH1   0  -0.649   2.5657  -6.9867   1.6012
 TC2  O40   O  OH1   0  -0.633   2.5965  -9.4695   0.5818
 TC2  H4    H  HCR6  0   0.272  -8.9245   3.9440  -1.5166
 TC2  H5    H  HCR6  0   0.263  -8.2588   1.6426  -2.1479
 TC2  H6    H  HCR6  0   0.250  -6.1465   0.7154  -1.3918
 TC2  HN9   H  HNH1  0   0.419  -4.4559   0.1836  -0.6663
 TC2  H10   H  HCH2  0   0.254  -2.3520   0.5307   1.3347
 TC2  H10A  H  HCH2  0   0.259  -2.7666  -0.9048   0.4170
 TC2  H11   H  HCH2  0   0.225  -1.7878   0.2382  -1.6600
 TC2  H11A  H  HCH2  0   0.248  -1.2937   1.5585  -0.6157
 TC2  H13   H  HCH2  0   0.258  -1.2736  -1.9624  -0.7687
 TC2  H13A  H  HCH2  0   0.230   0.1765  -1.6891  -1.7161
 TC2  HO14  H  HOH1  0   0.483  -4.3524   4.0932   1.0296
 TC2  HO15  H  HOH1  0   0.474  -6.8527   5.9806   0.4874
 TC2  H16   H  HCH2  0   0.246   1.5296  -2.0985   0.4265
 TC2  H16A  H  HCH2  0   0.246   0.0131  -2.4687   1.2381
 TC2  HN17  H  HNH1  0   0.420   0.0922  -4.0214  -1.1108
 TC2  H18   H  HCH2  0   0.259   1.7858  -0.1941  -0.6071
 TC2  H18A  H  HCH2  0   0.228   0.8891   0.9496  -1.5923
 TC2  H19   H  HCH2  0   0.244   0.3963   2.2521   0.5740
 TC2  H19A  H  HCH2  0   0.252   1.4260   1.1012   1.4163
 TC2  HN20  H  HNH1  0   0.418   2.7530   2.2293  -0.8967
 TC2  H26   H  HCR6  0   0.288   7.1615   5.9723  -1.0813
 TC2  H27   H  HCR6  0   0.288   4.9642   6.1278  -2.1813
 TC2  H28   H  HCR6  0   0.295   3.0317   4.8001  -1.3192
 TC2  HO29  H  HOH1  0   0.484   6.5310   3.1102   2.0364
 TC2  H36   H  HCR6  0   0.272   1.3094  -9.7808  -1.6394
 TC2  H37   H  HCR6  0   0.263   0.0928  -7.9998  -2.8570
 TC2  H38   H  HCR6  0   0.251   0.0227  -5.7329  -1.9865
 TC2  HO39  H  HOH1  0   0.483   2.4495  -6.0232   1.8237
 TC2  HO40  H  HOH1  0   0.474   2.9929  -9.1268   1.3923

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
 TC2  C6   C1    aromatic  1.402  0.020  1.402
 TC2  C7   C1    single    1.485  0.020  1.485
 TC2  C1   C2    aromatic  1.401  0.020  1.401
 TC2  C2   C3    aromatic  1.407  0.020  1.407
 TC2  C2   O14   single    1.336  0.020  1.336
 TC2  C4   C3    aromatic  1.380  0.020  1.380
 TC2  C3   O15   single    1.348  0.020  1.348
 TC2  C5   C4    aromatic  1.394  0.020  1.394
 TC2  C4   H4    single    0.930  0.020  1.080
 TC2  C6   C5    aromatic  1.377  0.020  1.377
 TC2  C5   H5    single    0.930  0.020  1.080
 TC2  C6   H6    single    0.930  0.020  1.080
 TC2  N9   C7    single    1.333  0.020  1.333
 TC2  C7   O8    double    1.243  0.020  1.243
 TC2  N9   C10   single    1.447  0.020  1.447
 TC2  N9   HN9   single    0.860  0.020  1.020
 TC2  C11  C10   single    1.527  0.020  1.527
 TC2  C10  H10   single    0.970  0.020  1.090
 TC2  C10  H10A  single    0.970  0.020  1.090
 TC2  C11  N12   single    1.453  0.020  1.453
 TC2  C11  H11   single    0.970  0.020  1.090
 TC2  C11  H11A  single    0.970  0.020  1.090
 TC2  C13  N12   single    1.450  0.020  1.450
 TC2  N12  C18   single    1.450  0.020  1.450
 TC2  C13  C16   single    1.522  0.020  1.522
 TC2  C13  H13   single    0.970  0.020  1.090
 TC2  C13  H13A  single    0.970  0.020  1.090
 TC2  O14  HO14  single    0.850  0.020  0.980
 TC2  O15  HO15  single    0.850  0.020  0.980
 TC2  C16  N17   single    1.449  0.020  1.449
 TC2  C16  H16   single    0.970  0.020  1.090
 TC2  C16  H16A  single    0.970  0.020  1.090
 TC2  N17  C31   single    1.330  0.020  1.330
 TC2  N17  HN17  single    0.860  0.020  1.020
 TC2  C18  C19   single    1.522  0.020  1.522
 TC2  C18  H18   single    0.970  0.020  1.090
 TC2  C18  H18A  single    0.970  0.020  1.090
 TC2  C19  N20   single    1.449  0.020  1.449
 TC2  C19  H19   single    0.970  0.020  1.090
 TC2  C19  H19A  single    0.970  0.020  1.090
 TC2  N20  C21   single    1.333  0.020  1.333
 TC2  N20  HN20  single    0.860  0.020  1.020
 TC2  O22  C21   double    1.218  0.020  1.218
 TC2  C21  C23   single    1.505  0.020  1.505
 TC2  N24  C23   single    1.345  0.020  1.345
 TC2  C23  C28   double    1.365  0.020  1.365
 TC2  O29  N24   single    1.354  0.020  1.354
 TC2  N24  C25   single    1.388  0.020  1.388
 TC2  O30  C25   double    1.235  0.020  1.235
 TC2  C25  C26   single    1.425  0.020  1.425
 TC2  C26  C27   double    1.364  0.020  1.364
 TC2  C26  H26   single    0.930  0.020  1.080
 TC2  C28  C27   single    1.408  0.020  1.408
 TC2  C27  H27   single    0.930  0.020  1.080
 TC2  C28  H28   single    0.930  0.020  1.080
 TC2  O29  HO29  single    0.850  0.020  0.980
 TC2  O32  C31   double    1.243  0.020  1.243
 TC2  C31  C33   single    1.484  0.020  1.484
 TC2  C33  C34   aromatic  1.401  0.020  1.401
 TC2  C33  C38   aromatic  1.402  0.020  1.402
 TC2  O39  C34   single    1.337  0.020  1.337
 TC2  C34  C35   aromatic  1.407  0.020  1.407
 TC2  C35  O40   single    1.348  0.020  1.348
 TC2  C35  C36   aromatic  1.380  0.020  1.380
 TC2  C37  C36   aromatic  1.394  0.020  1.394
 TC2  C36  H36   single    0.930  0.020  1.080
 TC2  C38  C37   aromatic  1.377  0.020  1.377
 TC2  C37  H37   single    0.930  0.020  1.080
 TC2  C38  H38   single    0.930  0.020  1.080
 TC2  O39  HO39  single    0.850  0.020  0.980
 TC2  O40  HO40  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
 TC2  C7    C1   C6   123.54  3.000
 TC2  C7    C1   C2   117.44  3.000
 TC2  C6    C1   C2   119.02  3.000
 TC2  O14   C2   C3   116.28  3.000
 TC2  O14   C2   C1   123.74  3.000
 TC2  C3    C2   C1   119.99  3.000
 TC2  O15   C3   C4   119.64  3.000
 TC2  O15   C3   C2   120.52  3.000
 TC2  C4    C3   C2   119.84  3.000
 TC2  H4    C4   C5   120.44  3.000
 TC2  H4    C4   C3   119.30  3.000
 TC2  C5    C4   C3   120.26  3.000
 TC2  H5    C5   C6   120.06  3.000
 TC2  H5    C5   C4   119.64  3.000
 TC2  C6    C5   C4   120.31  3.000
 TC2  H6    C6   C5   118.06  3.000
 TC2  H6    C6   C1   121.36  3.000
 TC2  C5    C6   C1   120.58  3.000
 TC2  N9    C7   O8   121.15  3.000
 TC2  O8    C7   C1   120.22  3.000
 TC2  N9    C7   C1   118.63  3.000
 TC2  HN9   N9   C10  116.76  3.000
 TC2  HN9   N9   C7   119.60  3.000
 TC2  C10   N9   C7   123.51  3.000
 TC2  H10A  C10  H10  107.15  3.000
 TC2  H10A  C10  C11  110.62  3.000
 TC2  H10   C10  C11  109.76  3.000
 TC2  H10A  C10  N9   106.95  3.000
 TC2  H10   C10  N9   109.82  3.000
 TC2  C11   C10  N9   112.37  3.000
 TC2  H11A  C11  H11  106.40  3.000
 TC2  H11A  C11  N12  109.32  3.000
 TC2  H11   C11  N12  112.04  3.000
 TC2  H11A  C11  C10  108.42  3.000
 TC2  H11   C11  C10  109.89  3.000
 TC2  N12   C11  C10  110.62  3.000
 TC2  C18   N12  C13  112.85  3.000
 TC2  C18   N12  C11  113.25  3.000
 TC2  C13   N12  C11  112.69  3.000
 TC2  H13A  C13  H13  106.16  3.000
 TC2  H13A  C13  C16  110.17  3.000
 TC2  H13   C13  C16  108.35  3.000
 TC2  H13A  C13  N12  112.01  3.000
 TC2  H13   C13  N12  109.02  3.000
 TC2  C16   C13  N12  110.95  3.000
 TC2  HO14  O14  C2   105.95  3.000
 TC2  HO15  O15  C3   110.27  3.000
 TC2  H16A  C16  H16  107.25  3.000
 TC2  H16A  C16  N17  110.45  3.000
 TC2  H16   C16  N17  109.69  3.000
 TC2  H16A  C16  C13  109.19  3.000
 TC2  H16   C16  C13  110.74  3.000
 TC2  N17   C16  C13  109.50  3.000
 TC2  HN17  N17  C31  119.71  3.000
 TC2  HN17  N17  C16  117.53  3.000
 TC2  C31   N17  C16  122.74  3.000
 TC2  H18A  C18  H18  106.35  3.000
 TC2  H18A  C18  C19  110.30  3.000
 TC2  H18   C18  C19  108.07  3.000
 TC2  H18A  C18  N12  111.84  3.000
 TC2  H18   C18  N12  109.22  3.000
 TC2  C19   C18  N12  110.88  3.000
 TC2  H19A  C19  H19  107.26  3.000
 TC2  H19A  C19  N20  109.76  3.000
 TC2  H19   C19  N20  109.71  3.000
 TC2  H19A  C19  C18  109.27  3.000
 TC2  H19   C19  C18  111.06  3.000
 TC2  N20   C19  C18  109.73  3.000
 TC2  HN20  N20  C21  118.92  3.000
 TC2  HN20  N20  C19  118.46  3.000
 TC2  C21   N20  C19  122.60  3.000
 TC2  C23   C21  O22  121.04  3.000
 TC2  C23   C21  N20  113.87  3.000
 TC2  O22   C21  N20  125.05  3.000
 TC2  C28   C23  N24  119.07  3.000
 TC2  C28   C23  C21  122.37  3.000
 TC2  N24   C23  C21  118.39  3.000
 TC2  O29   N24  C25  115.51  3.000
 TC2  C25   N24  C23  126.03  3.000
 TC2  O29   N24  C23  118.40  3.000
 TC2  O30   C25  C26  128.63  3.000
 TC2  C26   C25  N24  114.03  3.000
 TC2  O30   C25  N24  117.33  3.000
 TC2  H26   C26  C27  121.45  3.000
 TC2  H26   C26  C25  117.48  3.000
 TC2  C27   C26  C25  121.07  3.000
 TC2  H27   C27  C28  119.34  3.000
 TC2  H27   C27  C26  119.60  3.000
 TC2  C28   C27  C26  121.07  3.000
 TC2  H28   C28  C27  121.27  3.000
 TC2  H28   C28  C23  119.98  3.000
 TC2  C27   C28  C23  118.73  3.000
 TC2  HO29  O29  N24  102.21  3.000
 TC2  C33   C31  O32  120.35  3.000
 TC2  C33   C31  N17  118.94  3.000
 TC2  O32   C31  N17  120.70  3.000
 TC2  C38   C33  C34  119.06  3.000
 TC2  C38   C33  C31  123.53  3.000
 TC2  C34   C33  C31  117.41  3.000
 TC2  O39   C34  C35  116.28  3.000
 TC2  C35   C34  C33  119.99  3.000
 TC2  O39   C34  C33  123.73  3.000
 TC2  O40   C35  C36  119.63  3.000
 TC2  C36   C35  C34  119.82  3.000
 TC2  O40   C35  C34  120.55  3.000
 TC2  H36   C36  C37  120.43  3.000
 TC2  H36   C36  C35  119.29  3.000
 TC2  C37   C36  C35  120.28  3.000
 TC2  H37   C37  C38  120.08  3.000
 TC2  H37   C37  C36  119.61  3.000
 TC2  C38   C37  C36  120.30  3.000
 TC2  H38   C38  C37  118.12  3.000
 TC2  H38   C38  C33  121.33  3.000
 TC2  C37   C38  C33  120.55  3.000
 TC2  HO39  O39  C34  106.00  3.000
 TC2  HO40  O40  C35  110.25  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
 TC2  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 TC2  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 TC2  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 TC2  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 TC2  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 TC2  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 TC2  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 TC2  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 TC2  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 TC2  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 TC2  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 TC2  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 TC2  CONST_13  C26   C25  N24  C23     0.00   0.0  0
 TC2  CONST_14  O15   C3   C2   C1    180.00   0.0  0
 TC2  CONST_15  C7    C1   C2   C3    180.00   0.0  0
 TC2  CONST_16  O14   C2   C3   C4    180.00   0.0  0
 TC2  CONST_17  O15   C3   C4   C5    180.00   0.0  0
 TC2  CONST_18  C7    C1   C6   C5    180.00   0.0  0
 TC2  CONST_19  O14   C2   C1   C6    180.00   0.0  0
 TC2  CONST_20  C35   C34  C33  C31   180.00   0.0  0
 TC2  CONST_21  C37   C38  C33  C31   180.00   0.0  0
 TC2  CONST_22  O40   C35  C34  C33   180.00   0.0  0
 TC2  CONST_23  O39   C34  C35  C36   180.00   0.0  0
 TC2  CONST_24  O40   C35  C36  C37   180.00   0.0  0
 TC2  CONST_25  O39   C34  C33  C38   180.00   0.0  0
 TC2  CONST_26  O30   C25  N24  C23   180.00   0.0  0
 TC2  CONST_27  O29   N24  C25  C26   180.00   0.0  0
 TC2  CONST_28  H5    C5   C6   C1    180.00   0.0  0
 TC2  CONST_29  H6    C6   C1   C2    180.00   0.0  0
 TC2  CONST_30  H4    C4   C3   C2    180.00   0.0  0
 TC2  CONST_31  H37   C37  C38  C33   180.00   0.0  0
 TC2  CONST_32  H38   C38  C33  C34   180.00   0.0  0
 TC2  CONST_33  H36   C36  C35  C34   180.00   0.0  0
 TC2  CONST_34  O30   C25  N24  O29     0.00   0.0  0
 TC2  CONST_35  C10   N9   C7   C1    180.00   0.0  0
 TC2  CONST_36  C33   C31  N17  C16   180.00   0.0  0
 TC2  CONST_37  C23   C21  N20  C19   180.00   0.0  0
 TC2  CONST_38  HN9   N9   C7   C1      0.00   0.0  0
 TC2  CONST_39  HN20  N20  C21  C23     0.00   0.0  0
 TC2  CONST_40  HN17  N17  C31  C33     0.00   0.0  0
 TC2  CONST_41  C10   N9   C7   O8      0.00   0.0  0
 TC2  CONST_42  O32   C31  N17  C16     0.00   0.0  0
 TC2  CONST_43  O22   C21  N20  C19     0.00   0.0  0
 TC2  Var_01    N9    C7   C1   C2    178.02  30.0  2
 TC2  Var_02    C34   C33  C31  N17  -179.68  30.0  2
 TC2  Var_03    N24   C23  C21  N20  -125.61  30.0  2
 TC2  Var_04    C11   C10  N9   C7    -85.51  30.0  3
 TC2  Var_05    N12   C11  C10  N9   -174.57  30.0  2
 TC2  Var_06    C13   N12  C11  C10    82.03  30.0  3
 TC2  Var_07    C16   C13  N12  C11  -148.18  30.0  2
 TC2  Var_08    C19   C18  N12  C11    80.95  30.0  3
 TC2  Var_09    N17   C16  C13  N12  -176.82  30.0  3
 TC2  Var_10    N20   C19  C18  N12  -176.82  30.0  3
 TC2  Var_11    C31   N17  C16  C13   177.65  30.0  3
 TC2  Var_12    C21   N20  C19  C18  -167.88  30.0  3

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
 TC2  plan-1  C1    0.020
 TC2  plan-1  C2    0.020
 TC2  plan-1  C3    0.020
 TC2  plan-1  C4    0.020
 TC2  plan-1  C5    0.020
 TC2  plan-1  C6    0.020
 TC2  plan-1  C7    0.020
 TC2  plan-1  O14   0.020
 TC2  plan-1  O15   0.020
 TC2  plan-1  H4    0.020
 TC2  plan-1  H5    0.020
 TC2  plan-1  H6    0.020
 TC2  plan-2  C21   0.020
 TC2  plan-2  C23   0.020
 TC2  plan-2  N24   0.020
 TC2  plan-2  C25   0.020
 TC2  plan-2  C26   0.020
 TC2  plan-2  C27   0.020
 TC2  plan-2  C28   0.020
 TC2  plan-2  O29   0.020
 TC2  plan-2  O30   0.020
 TC2  plan-2  H26   0.020
 TC2  plan-2  H27   0.020
 TC2  plan-2  H28   0.020
 TC2  plan-3  C31   0.020
 TC2  plan-3  C33   0.020
 TC2  plan-3  C34   0.020
 TC2  plan-3  C35   0.020
 TC2  plan-3  C36   0.020
 TC2  plan-3  C37   0.020
 TC2  plan-3  C38   0.020
 TC2  plan-3  O39   0.020
 TC2  plan-3  O40   0.020
 TC2  plan-3  H36   0.020
 TC2  plan-3  H37   0.020
 TC2  plan-3  H38   0.020
 TC2  plan-4  C1    0.020
 TC2  plan-4  C7    0.020
 TC2  plan-4  O8    0.020
 TC2  plan-4  N9    0.020
 TC2  plan-4  C10   0.020
 TC2  plan-4  HN9   0.020
 TC2  plan-5  C19   0.020
 TC2  plan-5  N20   0.020
 TC2  plan-5  C21   0.020
 TC2  plan-5  O22   0.020
 TC2  plan-5  C23   0.020
 TC2  plan-5  HN20  0.020
 TC2  plan-6  C16   0.020
 TC2  plan-6  N17   0.020
 TC2  plan-6  C31   0.020
 TC2  plan-6  O32   0.020
 TC2  plan-6  C33   0.020
 TC2  plan-6  HN17  0.020

