# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:15:03 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC=C(N[S](=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc3n(CC(=O)NC(C)(C)C)cnc3C
#
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
 T15  T15  2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide  ligand  72  38  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T15
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
 T15  C1    C  CR16  0  -0.242   6.6633   3.3529  -0.7616
 T15  C2    C  CR16  0  -0.278   5.5635   2.5121  -0.6746
 T15  C3    C  CR6   0   0.131   4.3279   3.0127  -0.2743
 T15  C4    C  CR16  0  -0.280   4.2086   4.3612   0.0501
 T15  C5    C  CR16  0  -0.241   5.3087   5.2021  -0.0380
 T15  C6    C  CR16  0  -0.258   6.5383   4.6989  -0.4419
 T15  C7    C  CH2   0  -0.732   3.1420   2.1077  -0.1615
 T15  S8    S  S     0   1.374   3.0780   1.4078   1.4959
 T15  N9    N  NC1   0  -0.869   1.7932   0.3779   1.4851
 T15  C10   C  CR6   0   0.557   0.3445  -1.3765   0.8385
 T15  N11   N  NR6   0  -0.540   0.1638  -2.6078   0.2578
 T15  C12   C  CR6   0   0.386   1.1336  -3.2554  -0.4667
 T15  C13   C  CR16  0  -0.411   2.3720  -2.7000  -0.5341
 T15  C14   C  CR16  0  -0.192   2.6623  -1.4867   0.1222
 T15  O15   O  O     0  -0.527  -0.5951  -0.7875   1.3872
 T15  C16   C  CH3   0  -0.756   0.8065  -4.5401  -1.1515
 T15  C17   C  CH2   0  -0.476  -1.1709  -3.1554   0.4020
 T15  C18   C  C     0   0.566  -2.1479  -2.4434  -0.5229
 T15  C19   C  CR6   0   0.204   1.6790  -0.8286   0.7946
 T15  N20   N  NH1   0  -0.637  -3.4207  -2.4804  -0.1067
 T15  C22   C  CR5   0   0.240  -5.5659  -1.3591   0.0957
 T15  N23   N  NR5   0  -0.432  -5.3352  -0.3754   1.0310
 T15  C24   C  CR15  0   0.089  -6.5046  -0.1476   1.6570
 T15  N25   N  N     0  -0.468  -7.4607  -0.9163   1.2081
 T15  C26   C  CR5   0   0.084  -6.8903  -1.6852   0.2301
 T15  C28   C  CH2   0  -0.447  -4.1027   0.3306   1.2569
 T15  C29   C  C     0   0.542  -3.7604   1.2091   0.0533
 T15  N30   N  NH1   0  -0.662  -2.4648   1.2138  -0.2668
 T15  C31   C  CT    0   0.108  -1.8429   1.9516  -1.3737
 T15  C32   C  CH3   0  -0.641  -2.0186   3.4584  -1.1840
 T15  C33   C  CH3   0  -0.696  -0.3558   1.6093  -1.3211
 T15  C34   C  CH3   0  -0.655  -2.4149   1.5001  -2.7183
 T15  O35   O  O     0  -0.484  -4.6405   1.8390  -0.5124
 T15  O36   O  O     0  -0.468  -1.7706  -1.9221  -1.5575
 T15  O37   O  OS    0  -0.644   4.2931   0.6399   1.7065
 T15  O38   O  OS    0  -0.648   2.7193   2.4572   2.4322
 T15  C8    C  CH3   0  -0.740  -7.6809  -2.6958  -0.5271
 T15  C9    C  CH2   0  -0.358  -4.5249  -1.8783  -0.8306
 T15  H1    H  HCR6  0   0.262   7.6186   2.9569  -1.0798
 T15  H2    H  HCR6  0   0.258   5.6661   1.4648  -0.9301
 T15  H4    H  HCR6  0   0.260   3.2503   4.7586   0.3610
 T15  H5    H  HCR6  0   0.262   5.2051   6.2506   0.2084
 T15  H6    H  HCR6  0   0.262   7.3957   5.3555  -0.5110
 T15  H7    H  HCH2  0   0.326   2.2016   2.6402  -0.3041
 T15  H7A   H  HCH2  0   0.327   3.1807   1.2774  -0.8697
 T15  HN9   H  HNC1  0   0.432   0.9339   0.7423   1.8817
 T15  H13   H  HCR6  0   0.279   3.1457  -3.1994  -1.0972
 T15  H14   H  HCR6  0   0.289   3.6730  -1.1072   0.0767
 T15  H16   H  HCH3  0   0.266  -0.0432  -4.4364  -1.8272
 T15  H16A  H  HCH3  0   0.279   1.6629  -4.8603  -1.7394
 T15  H16B  H  HCH3  0   0.270   0.5770  -5.3385  -0.4431
 T15  H17   H  HCH2  0   0.331  -1.1641  -4.2141   0.1536
 T15  H17A  H  HCH2  0   0.309  -1.4805  -3.0824   1.4438
 T15  HN20  H  HNH1  0   0.411  -3.6425  -2.9805   0.7405
 T15  H24   H  HCR5  0   0.281  -6.5955   0.5863   2.4447
 T15  H28   H  HCH2  0   0.310  -4.2378   0.9818   2.1220
 T15  H28A  H  HCH2  0   0.281  -3.3056  -0.3696   1.5043
 T15  HN30  H  HNH1  0   0.417  -1.8602   0.5831   0.2429
 T15  H32   H  HCH3  0   0.227  -1.6032   3.7784  -0.2271
 T15  H32A  H  HCH3  0   0.226  -1.4921   3.9947  -1.9748
 T15  H32B  H  HCH3  0   0.240  -3.0659   3.7535  -1.2212
 T15  H33   H  HCH3  0   0.244  -0.1869   0.5413  -1.4711
 T15  H33A  H  HCH3  0   0.248   0.1817   2.1470  -2.1016
 T15  H33B  H  HCH3  0   0.221   0.0709   1.8947  -0.3575
 T15  H34   H  HCH3  0   0.237  -3.4689   1.7532  -2.8170
 T15  H34A  H  HCH3  0   0.225  -1.8758   1.9878  -3.5321
 T15  H34B  H  HCH3  0   0.239  -2.3073   0.4214  -2.8348
 T15  H8    H  HCH3  0   0.244  -8.2407  -3.3404   0.1513
 T15  H8A   H  HCH3  0   0.244  -8.4036  -2.2215  -1.1938
 T15  H8B   H  HCH3  0   0.239  -7.0418  -3.3332  -1.1360
 T15  H9    H  HCH2  0   0.279  -4.1191  -1.0883  -1.4650
 T15  H9A   H  HCH2  0   0.275  -4.9908  -2.6020  -1.5034

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
 T15  C1   C2    aromatic  1.387  0.020  1.387
 T15  C1   C6    aromatic  1.389  0.020  1.389
 T15  C1   H1    single    0.930  0.020  1.080
 T15  C2   C3    aromatic  1.392  0.020  1.392
 T15  C2   H2    single    0.930  0.020  1.080
 T15  C3   C4    aromatic  1.392  0.020  1.392
 T15  C3   C7    single    1.496  0.020  1.496
 T15  C4   C5    aromatic  1.387  0.020  1.387
 T15  C4   H4    single    0.930  0.020  1.080
 T15  C5   C6    aromatic  1.389  0.020  1.389
 T15  C5   H5    single    0.930  0.020  1.080
 T15  C6   H6    single    0.930  0.020  1.080
 T15  C7   S8    single    1.800  0.020  1.800
 T15  C7   H7    single    0.970  0.020  1.090
 T15  C7   H7A   single    0.970  0.020  1.090
 T15  S8   N9    single    1.647  0.020  1.647
 T15  S8   O37   double    1.453  0.020  1.453
 T15  S8   O38   double    1.451  0.020  1.451
 T15  N9   C19   single    1.395  0.020  1.395
 T15  N9   HN9   single    0.860  0.020  1.020
 T15  C10  N11   single    1.373  0.020  1.373
 T15  C10  O15   double    1.237  0.020  1.237
 T15  C10  C19   single    1.443  0.020  1.443
 T15  N11  C12   single    1.373  0.020  1.373
 T15  N11  C17   single    1.450  0.020  1.450
 T15  C12  C13   double    1.359  0.020  1.359
 T15  C12  C16   single    1.492  0.020  1.492
 T15  C13  C14   single    1.410  0.020  1.410
 T15  C13  H13   single    0.930  0.020  1.080
 T15  C14  C19   double    1.361  0.020  1.361
 T15  C14  H14   single    0.930  0.020  1.080
 T15  C16  H16   single    0.970  0.020  1.090
 T15  C16  H16A  single    0.970  0.020  1.090
 T15  C16  H16B  single    0.970  0.020  1.090
 T15  C17  C18   single    1.522  0.020  1.522
 T15  C17  H17   single    0.970  0.020  1.090
 T15  C17  H17A  single    0.970  0.020  1.090
 T15  C18  N20   single    1.340  0.020  1.340
 T15  C18  O36   double    1.218  0.020  1.218
 T15  N20  C9    single    1.451  0.020  1.451
 T15  N20  HN20  single    0.860  0.020  1.020
 T15  C22  N23   aromatic  1.377  0.020  1.377
 T15  C22  C26   aromatic  1.371  0.020  1.371
 T15  C22  C9    single    1.487  0.020  1.487
 T15  N23  C24   aromatic  1.346  0.020  1.346
 T15  N23  C28   single    1.438  0.020  1.438
 T15  C24  N25   aromatic  1.306  0.020  1.306
 T15  C24  H24   single    0.930  0.020  1.080
 T15  N25  C26   aromatic  1.369  0.020  1.369
 T15  C26  C8    single    1.490  0.020  1.490
 T15  C28  C29   single    1.529  0.020  1.529
 T15  C28  H28   single    0.970  0.020  1.090
 T15  C28  H28A  single    0.970  0.020  1.090
 T15  C29  N30   single    1.335  0.020  1.335
 T15  C29  O35   double    1.221  0.020  1.221
 T15  N30  C31   single    1.469  0.020  1.469
 T15  N30  HN30  single    0.860  0.020  1.020
 T15  C31  C32   single    1.529  0.020  1.529
 T15  C31  C33   single    1.527  0.020  1.527
 T15  C31  C34   single    1.529  0.020  1.529
 T15  C32  H32   single    0.970  0.020  1.090
 T15  C32  H32A  single    0.970  0.020  1.090
 T15  C32  H32B  single    0.970  0.020  1.090
 T15  C33  H33   single    0.970  0.020  1.090
 T15  C33  H33A  single    0.970  0.020  1.090
 T15  C33  H33B  single    0.970  0.020  1.090
 T15  C34  H34   single    0.970  0.020  1.090
 T15  C34  H34A  single    0.970  0.020  1.090
 T15  C34  H34B  single    0.970  0.020  1.090
 T15  C8   H8    single    0.970  0.020  1.090
 T15  C8   H8A   single    0.970  0.020  1.090
 T15  C8   H8B   single    0.970  0.020  1.090
 T15  C9   H9    single    0.970  0.020  1.090
 T15  C9   H9A   single    0.970  0.020  1.090

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
 T15  H1    C1   C6    120.12  3.000
 T15  H1    C1   C2    119.78  3.000
 T15  C6    C1   C2    120.10  3.000
 T15  H2    C2   C3    119.98  3.000
 T15  H2    C2   C1    119.76  3.000
 T15  C3    C2   C1    120.25  3.000
 T15  C7    C3   C4    120.03  3.000
 T15  C7    C3   C2    120.51  3.000
 T15  C4    C3   C2    119.44  3.000
 T15  H4    C4   C5    119.83  3.000
 T15  H4    C4   C3    119.88  3.000
 T15  C5    C4   C3    120.29  3.000
 T15  H5    C5   C6    120.14  3.000
 T15  H5    C5   C4    119.80  3.000
 T15  C6    C5   C4    120.06  3.000
 T15  H6    C6   C5    120.02  3.000
 T15  H6    C6   C1    120.13  3.000
 T15  C5    C6   C1    119.85  3.000
 T15  H7A   C7   H7    108.49  3.000
 T15  H7A   C7   S8    107.63  3.000
 T15  H7    C7   S8    106.24  3.000
 T15  H7A   C7   C3    112.52  3.000
 T15  H7    C7   C3    112.24  3.000
 T15  S8    C7   C3    109.44  3.000
 T15  O38   S8   O37   119.70  3.000
 T15  O38   S8   N9    105.29  3.000
 T15  O37   S8   N9    108.84  3.000
 T15  O38   S8   C7    108.76  3.000
 T15  O37   S8   C7    108.01  3.000
 T15  N9    S8   C7    105.36  3.000
 T15  HN9   N9   C19   115.79  3.000
 T15  HN9   N9   S8    115.71  3.000
 T15  C19   N9   S8    127.46  3.000
 T15  C19   C10  O15   122.34  3.000
 T15  C19   C10  N11   116.69  3.000
 T15  O15   C10  N11   120.96  3.000
 T15  C17   N11  C12   121.65  3.000
 T15  C17   N11  C10   114.69  3.000
 T15  C12   N11  C10   123.58  3.000
 T15  C16   C12  C13   121.93  3.000
 T15  C16   C12  N11   119.57  3.000
 T15  C13   C12  N11   118.50  3.000
 T15  H13   C13  C14   119.57  3.000
 T15  H13   C13  C12   119.34  3.000
 T15  C14   C13  C12   121.09  3.000
 T15  H14   C14  C19   121.79  3.000
 T15  H14   C14  C13   118.38  3.000
 T15  C19   C14  C13   119.83  3.000
 T15  H16B  C16  H16A  107.52  3.000
 T15  H16B  C16  H16   107.92  3.000
 T15  H16A  C16  H16   107.86  3.000
 T15  H16B  C16  C12   112.21  3.000
 T15  H16A  C16  C12   109.22  3.000
 T15  H16   C16  C12   111.92  3.000
 T15  H17A  C17  H17   106.59  3.000
 T15  H17A  C17  C18   111.56  3.000
 T15  H17   C17  C18   108.70  3.000
 T15  H17A  C17  N11   109.36  3.000
 T15  H17   C17  N11   109.82  3.000
 T15  C18   C17  N11   110.72  3.000
 T15  O36   C18  N20   124.74  3.000
 T15  O36   C18  C17   121.16  3.000
 T15  N20   C18  C17   114.09  3.000
 T15  C14   C19  C10   119.97  3.000
 T15  C14   C19  N9    127.14  3.000
 T15  C10   C19  N9    112.89  3.000
 T15  HN20  N20  C9    117.22  3.000
 T15  HN20  N20  C18   118.92  3.000
 T15  C9    N20  C18   123.81  3.000
 T15  C9    C22  C26   130.88  3.000
 T15  C9    C22  N23   123.73  3.000
 T15  C26   C22  N23   105.38  3.000
 T15  C28   N23  C24   126.05  3.000
 T15  C28   N23  C22   126.94  3.000
 T15  C24   N23  C22   106.93  3.000
 T15  H24   C24  N25   126.06  3.000
 T15  H24   C24  N23   121.81  3.000
 T15  N25   C24  N23   112.12  3.000
 T15  C26   N25  C24   105.73  3.000
 T15  C8    C26  N25   121.54  3.000
 T15  C8    C26  C22   128.63  3.000
 T15  N25   C26  C22   109.82  3.000
 T15  H28A  C28  H28   107.10  3.000
 T15  H28A  C28  C29   112.60  3.000
 T15  H28   C28  C29   108.00  3.000
 T15  H28A  C28  N23   110.32  3.000
 T15  H28   C28  N23   108.14  3.000
 T15  C29   C28  N23   110.50  3.000
 T15  O35   C29  N30   125.92  3.000
 T15  O35   C29  C28   119.98  3.000
 T15  N30   C29  C28   114.09  3.000
 T15  HN30  N30  C31   116.10  3.000
 T15  HN30  N30  C29   117.21  3.000
 T15  C31   N30  C29   126.42  3.000
 T15  C34   C31  C33   109.17  3.000
 T15  C34   C31  C32   110.92  3.000
 T15  C33   C31  C32   109.18  3.000
 T15  C34   C31  N30   110.85  3.000
 T15  C33   C31  N30   105.89  3.000
 T15  C32   C31  N30   110.67  3.000
 T15  H32B  C32  H32A  107.83  3.000
 T15  H32B  C32  H32   108.46  3.000
 T15  H32A  C32  H32   107.93  3.000
 T15  H32B  C32  C31   111.93  3.000
 T15  H32A  C32  C31   109.82  3.000
 T15  H32   C32  C31   110.74  3.000
 T15  H33B  C33  H33A  108.09  3.000
 T15  H33B  C33  H33   108.45  3.000
 T15  H33A  C33  H33   107.94  3.000
 T15  H33B  C33  C31   110.64  3.000
 T15  H33A  C33  C31   110.19  3.000
 T15  H33   C33  C31   111.43  3.000
 T15  H34B  C34  H34A  108.28  3.000
 T15  H34B  C34  H34   108.41  3.000
 T15  H34A  C34  H34   107.87  3.000
 T15  H34B  C34  C31   110.43  3.000
 T15  H34A  C34  C31   109.81  3.000
 T15  H34   C34  C31   111.92  3.000
 T15  H8B   C8   H8A   107.54  3.000
 T15  H8B   C8   H8    107.65  3.000
 T15  H8A   C8   H8    107.28  3.000
 T15  H8B   C8   C26   111.70  3.000
 T15  H8A   C8   C26   111.52  3.000
 T15  H8    C8   C26   110.93  3.000
 T15  H9A   C9   H9    106.26  3.000
 T15  H9A   C9   C22   108.44  3.000
 T15  H9    C9   C22   111.69  3.000
 T15  H9A   C9   N20   110.91  3.000
 T15  H9    C9   N20   107.90  3.000
 T15  C22   C9   N20   111.52  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
 T15  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 T15  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 T15  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 T15  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 T15  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 T15  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 T15  CONST_07  N25   C24  N23  C22     0.00   0.0  0
 T15  CONST_08  C24   N25  C26  C22     0.00   0.0  0
 T15  CONST_09  N25   C26  C22  N23     0.00   0.0  0
 T15  CONST_10  C26   N25  C24  N23     0.00   0.0  0
 T15  CONST_11  C26   C22  N23  C24     0.00   0.0  0
 T15  CONST_12  C19   C10  N11  C12     0.00   0.0  0
 T15  CONST_13  C7    C3   C2   C1    180.00   0.0  0
 T15  CONST_14  C7    C3   C4   C5    180.00   0.0  0
 T15  CONST_15  C8    C26  C22  N23   180.00   0.0  0
 T15  CONST_16  C9    C22  N23  C24   180.00   0.0  0
 T15  CONST_17  C8    C26  N25  C24   180.00   0.0  0
 T15  CONST_18  C28   N23  C24  N25   180.00   0.0  0
 T15  CONST_19  C9    C22  C26  N25   180.00   0.0  0
 T15  CONST_20  C28   N23  C22  C26   180.00   0.0  0
 T15  CONST_21  O15   C10  N11  C12   180.00   0.0  0
 T15  CONST_22  C19   C10  N11  C17   180.00   0.0  0
 T15  CONST_23  H5    C5   C6   C1    180.00   0.0  0
 T15  CONST_24  H6    C6   C1   C2    180.00   0.0  0
 T15  CONST_25  H4    C4   C3   C2    180.00   0.0  0
 T15  CONST_26  H1    C1   C2   C3    180.00   0.0  0
 T15  CONST_27  H2    C2   C3   C4    180.00   0.0  0
 T15  CONST_28  H24   C24  N23  C22   180.00   0.0  0
 T15  CONST_29  C17   N11  C10  O15     0.00   0.0  0
 T15  CONST_30  C9    N20  C18  C17   180.00   0.0  0
 T15  CONST_31  C31   N30  C29  C28   180.00   0.0  0
 T15  CONST_32  O35   C29  N30  C31     0.00   0.0  0
 T15  CONST_33  C9    N20  C18  O36     0.00   0.0  0
 T15  CONST_34  HN20  N20  C18  C17     0.00   0.0  0
 T15  CONST_35  HN30  N30  C29  C28     0.00   0.0  0
 T15  Var_01    S8    C7   C3   C2     89.12  30.0  2
 T15  Var_02    C10   C19  N9   S8   -170.90  30.0  2
 T15  Var_03    C18   C17  N11  C10    74.60  30.0  3
 T15  Var_04    N23   C22  C9   N20    61.13  30.0  1
 T15  Var_05    C29   C28  N23  C22    66.61  30.0  2
 T15  Var_06    H16   C16  C12  N11    55.89  30.0  3
 T15  Var_07    H8    C8   C26  C22   130.58  30.0  2
 T15  Var_08    N9    S8   C7   C3   -177.16  30.0  3
 T15  Var_09    C19   N9   S8   C7     68.73  30.0  3
 T15  Var_10    N20   C18  C17  N11  -154.64  30.0  3
 T15  Var_11    C22   C9   N20  C18  -146.55  30.0  3
 T15  Var_12    N30   C29  C28  N23  -139.80  30.0  3
 T15  Var_13    C32   C31  N30  C29    62.52  30.0  3
 T15  Var_14    H32   C32  C31  N30    56.93  30.0  3
 T15  Var_15    H33   C33  C31  N30    61.84  30.0  3
 T15  Var_16    H34   C34  C31  N30    65.62  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
 T15  plan-1  C22   0.020
 T15  plan-1  N23   0.020
 T15  plan-1  C24   0.020
 T15  plan-1  N25   0.020
 T15  plan-1  C26   0.020
 T15  plan-1  C28   0.020
 T15  plan-1  C8    0.020
 T15  plan-1  C9    0.020
 T15  plan-1  H24   0.020
 T15  plan-2  C1    0.020
 T15  plan-2  C2    0.020
 T15  plan-2  C3    0.020
 T15  plan-2  C4    0.020
 T15  plan-2  C5    0.020
 T15  plan-2  C6    0.020
 T15  plan-2  C7    0.020
 T15  plan-2  H1    0.020
 T15  plan-2  H2    0.020
 T15  plan-2  H4    0.020
 T15  plan-2  H5    0.020
 T15  plan-2  H6    0.020
 T15  plan-3  N9    0.020
 T15  plan-3  C10   0.020
 T15  plan-3  N11   0.020
 T15  plan-3  C12   0.020
 T15  plan-3  C13   0.020
 T15  plan-3  C14   0.020
 T15  plan-3  O15   0.020
 T15  plan-3  C16   0.020
 T15  plan-3  C17   0.020
 T15  plan-3  C19   0.020
 T15  plan-3  H13   0.020
 T15  plan-3  H14   0.020
 T15  plan-4  C17   0.020
 T15  plan-4  C18   0.020
 T15  plan-4  N20   0.020
 T15  plan-4  O36   0.020
 T15  plan-4  C9    0.020
 T15  plan-4  HN20  0.020
 T15  plan-5  C28   0.020
 T15  plan-5  C29   0.020
 T15  plan-5  N30   0.020
 T15  plan-5  C31   0.020
 T15  plan-5  O35   0.020
 T15  plan-5  HN30  0.020

