# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 13:37:06 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl
#
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
 2YT  2YT  L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide  peptide  70  35  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_2YT
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
 2YT  N1   N   NH2   0  -0.783   2.5731   2.8807   1.0809
 2YT  C2   C   CH1   0  -0.228   2.5586   1.4877   0.6967
 2YT  C10  C   C     0   0.575   1.2603   1.1863  -0.0333
 2YT  O34  O   O     0  -0.479   0.1985   1.6915   0.2953
 2YT  C3   C   CH2   0  -0.535   2.6775   0.4731   1.8613
 2YT  C4   C   CR6   0   0.134   3.9367   0.6816   2.6488
 2YT  C5   C   CR16  0  -0.303   5.1370   0.1096   2.2296
 2YT  C9   C   CR16  0  -0.318   3.9468   1.4894   3.7837
 2YT  C6   C   CR16  0  -0.240   6.3154   0.3344   2.9273
 2YT  C8   C   CR16  0  -0.241   5.1239   1.7175   4.4857
 2YT  C7   C   CR16  0  -0.271   6.3125   1.1412   4.0587
 2YT  N11  N   NH1   0  -0.636   1.3523   0.2882  -1.0300
 2YT  C12  C   CH1   0  -0.181   0.1725  -0.2683  -1.6302
 2YT  C20  C   C     0   0.557  -0.6293  -1.0533  -0.5876
 2YT  O33  O   O     0  -0.474  -0.0790  -1.6632   0.3122
 2YT  C13  C   CH2   0  -0.570   0.5489  -1.2015  -2.7879
 2YT  C14  C   CR6   0   0.154   1.3055  -0.4835  -3.8711
 2YT  C19  C   CR16  0  -0.302   0.6370   0.3626  -4.7541
 2YT  C15  C   CR16  0  -0.327   2.6845  -0.6230  -3.9959
 2YT  C18  C   CR16  0  -0.238   1.3307   1.0556  -5.7352
 2YT  C16  C   CR16  0  -0.239   3.3836   0.0691  -4.9775
 2YT  C17  C   CR16  0  -0.270   2.7085   0.9119  -5.8489
 2YT  N21  N   NH1   0  -0.640  -1.9549  -1.0512  -0.8025
 2YT  C22  C   CH1   0  -0.144  -2.9325  -1.6821   0.0600
 2YT  C23  C   CH2   0  -0.421  -3.9649  -0.6506   0.5129
 2YT  C24  C   CH2   0  -0.466  -3.3344   0.5103   1.2708
 2YT  C25  C   CH2   0  -0.263  -4.3813   1.5107   1.7333
 2YT  N26  N   NH1   0  -0.650  -3.7483   2.6403   2.3751
 2YT  C27  C   C     0   0.543  -4.4829   3.6935   2.8534
 2YT  N28  N   N     0  -0.725  -5.7401   3.8885   2.6947
 2YT  N29  N   NH2   0  -0.828  -3.7324   4.5948   3.5794
 2YT  C30  C   CH1   0   0.070  -3.5848  -2.8791  -0.6597
 2YT  O31  O   OH1   0  -0.646  -4.5999  -3.4608   0.1119
 2YT  C32  C   CH2   0  -0.484  -2.5249  -3.8948  -1.0606
 2YT  CL1  CL  CL    0  -0.164  -3.2687  -5.2731  -1.9377
 2YT  H9   H   HNH2  0   0.343   1.8617   3.0568   1.7803
 2YT  H10  H   HNH2  0   0.357   3.4605   3.1058   1.5119
 2YT  H14  H   HCH1  0   0.265   3.4000   1.3220   0.0161
 2YT  H12  H   HCH2  0   0.258   1.8040   0.5810   2.5098
 2YT  H13  H   HCH2  0   0.256   2.6488  -0.5421   1.4576
 2YT  H1   H   HCR6  0   0.247   5.1467  -0.5244   1.3502
 2YT  H5   H   HCR6  0   0.250   3.0216   1.9346   4.1307
 2YT  H2   H   HCR6  0   0.254   7.2365  -0.1240   2.5903
 2YT  H4   H   HCR6  0   0.254   5.1109   2.3445   5.3681
 2YT  H3   H   HCR6  0   0.254   7.2300   1.3146   4.6060
 2YT  H15  H   HNH1  0   0.401   2.2415  -0.1498  -1.2112
 2YT  H6   H   HCH1  0   0.283  -0.4431   0.5460  -2.0239
 2YT  H7   H   HCH2  0   0.276   1.1383  -2.0381  -2.4025
 2YT  H8   H   HCH2  0   0.281  -0.3710  -1.6277  -3.1944
 2YT  H20  H   HCR6  0   0.250  -0.4383   0.4779  -4.6769
 2YT  H16  H   HCR6  0   0.252   3.2209  -1.2851  -3.3254
 2YT  H19  H   HCR6  0   0.257   0.7944   1.7051  -6.4150
 2YT  H17  H   HCR6  0   0.257   4.4557  -0.0538  -5.0613
 2YT  H18  H   HCR6  0   0.257   3.2511   1.4495  -6.6155
 2YT  H21  H   HNH1  0   0.401  -2.3145  -0.4690  -1.5445
 2YT  H22  H   HCH1  0   0.258  -2.3954  -2.0517   0.9386
 2YT  H23  H   HCH2  0   0.227  -4.5045  -0.2726  -0.3633
 2YT  H24  H   HCH2  0   0.245  -4.7045  -1.1447   1.1443
 2YT  H25  H   HCH2  0   0.228  -2.7909   0.1253   2.1404
 2YT  H26  H   HCH2  0   0.243  -2.6005   1.0218   0.6444
 2YT  H27  H   HCH2  0   0.230  -4.9467   1.8649   0.8661
 2YT  H28  H   HCH2  0   0.221  -5.0992   1.0134   2.3993
 2YT  H29  H   HNH1  0   0.382  -2.9035   2.4284   2.8838
 2YT  H30  H   H     0   0.330  -6.1898   3.0964   2.2526
 2YT  H31  H   HNH2  0   0.378  -2.7866   4.7402   3.2610
 2YT  H32  H   HNH2  0   0.376  -4.2109   5.4647   3.7496
 2YT  H33  H   HCH1  0   0.243  -4.0705  -2.5101  -1.5691
 2YT  H34  H   HOH1  0   0.449  -4.2150  -3.8169   0.9210
 2YT  H35  H   HCH2  0   0.288  -1.7882  -3.4595  -1.7296
 2YT  H36  H   HCH2  0   0.284  -2.0115  -4.3046  -0.1902

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
 2YT  C5   C6   aromatic  1.388  0.020  1.388
 2YT  C5   C4   aromatic  1.394  0.020  1.394
 2YT  C6   C7   aromatic  1.390  0.020  1.390
 2YT  C3   C4   single    1.500  0.020  1.500
 2YT  C3   C2   single    1.549  0.020  1.549
 2YT  C7   C8   aromatic  1.388  0.020  1.388
 2YT  C4   C9   aromatic  1.393  0.020  1.393
 2YT  C8   C9   aromatic  1.389  0.020  1.389
 2YT  N1   C2   single    1.445  0.020  1.445
 2YT  N28  C27  double    1.282  0.020  1.282
 2YT  C2   C10  single    1.520  0.020  1.520
 2YT  N29  C27  single    1.379  0.020  1.379
 2YT  C27  N26  single    1.370  0.020  1.370
 2YT  C10  N11  single    1.345  0.020  1.345
 2YT  C10  O34  double    1.221  0.020  1.221
 2YT  O33  C20  double    1.218  0.020  1.218
 2YT  N11  C12  single    1.436  0.020  1.436
 2YT  C19  C18  aromatic  1.387  0.020  1.387
 2YT  C19  C14  aromatic  1.394  0.020  1.394
 2YT  N26  C25  single    1.445  0.020  1.445
 2YT  C13  C12  single    1.534  0.020  1.534
 2YT  C13  C14  single    1.504  0.020  1.504
 2YT  C20  C12  single    1.532  0.020  1.532
 2YT  C20  N21  single    1.343  0.020  1.343
 2YT  C25  C24  single    1.520  0.020  1.520
 2YT  C18  C17  aromatic  1.390  0.020  1.390
 2YT  C14  C15  aromatic  1.392  0.020  1.392
 2YT  N21  C22  single    1.448  0.020  1.448
 2YT  C22  C30  single    1.542  0.020  1.542
 2YT  C22  C23  single    1.528  0.020  1.528
 2YT  C32  C30  single    1.522  0.020  1.522
 2YT  C17  C16  aromatic  1.388  0.020  1.388
 2YT  C24  C23  single    1.523  0.020  1.523
 2YT  C15  C16  aromatic  1.390  0.020  1.390
 2YT  O31  C30  single    1.402  0.020  1.402
 2YT  C32  CL1  single    1.795  0.020  1.795
 2YT  C5   H1   single    0.930  0.020  1.080
 2YT  C6   H2   single    0.930  0.020  1.080
 2YT  C7   H3   single    0.930  0.020  1.080
 2YT  C8   H4   single    0.930  0.020  1.080
 2YT  C9   H5   single    0.930  0.020  1.080
 2YT  C12  H6   single    0.970  0.020  1.090
 2YT  C13  H7   single    0.970  0.020  1.090
 2YT  C13  H8   single    0.970  0.020  1.090
 2YT  N1   H9   single    0.890  0.020  1.040
 2YT  N1   H10  single    0.890  0.020  1.040
 2YT  C3   H12  single    0.970  0.020  1.090
 2YT  C3   H13  single    0.970  0.020  1.090
 2YT  C2   H14  single    0.970  0.020  1.090
 2YT  N11  H15  single    0.860  0.020  1.020
 2YT  C15  H16  single    0.930  0.020  1.080
 2YT  C16  H17  single    0.930  0.020  1.080
 2YT  C17  H18  single    0.930  0.020  1.080
 2YT  C18  H19  single    0.930  0.020  1.080
 2YT  C19  H20  single    0.930  0.020  1.080
 2YT  N21  H21  single    0.860  0.020  1.020
 2YT  C22  H22  single    0.970  0.020  1.090
 2YT  C23  H23  single    0.970  0.020  1.090
 2YT  C23  H24  single    0.970  0.020  1.090
 2YT  C24  H25  single    0.970  0.020  1.090
 2YT  C24  H26  single    0.970  0.020  1.090
 2YT  C25  H27  single    0.970  0.020  1.090
 2YT  C25  H28  single    0.970  0.020  1.090
 2YT  N26  H29  single    0.890  0.020  1.040
 2YT  N28  H30  single    0.890  0.020  1.040
 2YT  N29  H31  single    0.890  0.020  1.040
 2YT  N29  H32  single    0.890  0.020  1.040
 2YT  C30  H33  single    0.970  0.020  1.090
 2YT  O31  H34  single    0.850  0.020  0.980
 2YT  C32  H35  single    0.970  0.020  1.090
 2YT  C32  H36  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
 2YT  H10  N1   H9   106.45  3.000
 2YT  H10  N1   C2   109.66  3.000
 2YT  H9   N1   C2   110.12  3.000
 2YT  H14  C2   C3   108.01  3.000
 2YT  H14  C2   C10  109.14  3.000
 2YT  C3   C2   C10  107.27  3.000
 2YT  H14  C2   N1   107.67  3.000
 2YT  C10  C2   N1   109.12  3.000
 2YT  C3   C2   N1   115.51  3.000
 2YT  N11  C10  O34  122.36  3.000
 2YT  O34  C10  C2   122.11  3.000
 2YT  N11  C10  C2   115.47  3.000
 2YT  H13  C3   H12  106.85  3.000
 2YT  H13  C3   C4   110.19  3.000
 2YT  H12  C3   C4   110.22  3.000
 2YT  H13  C3   C2   109.19  3.000
 2YT  H12  C3   C2   108.66  3.000
 2YT  C4   C3   C2   111.60  3.000
 2YT  C9   C4   C5   118.46  3.000
 2YT  C9   C4   C3   120.96  3.000
 2YT  C5   C4   C3   120.53  3.000
 2YT  H1   C5   C6   119.66  3.000
 2YT  H1   C5   C4   119.44  3.000
 2YT  C6   C5   C4   120.90  3.000
 2YT  H5   C9   C8   119.61  3.000
 2YT  H5   C9   C4   119.53  3.000
 2YT  C8   C9   C4   120.86  3.000
 2YT  H2   C6   C7   120.07  3.000
 2YT  H2   C6   C5   119.83  3.000
 2YT  C7   C6   C5   120.10  3.000
 2YT  H4   C8   C7   120.09  3.000
 2YT  H4   C8   C9   119.78  3.000
 2YT  C7   C8   C9   120.12  3.000
 2YT  H3   C7   C8   120.25  3.000
 2YT  H3   C7   C6   120.19  3.000
 2YT  C8   C7   C6   119.56  3.000
 2YT  H15  N11  C12  118.78  3.000
 2YT  H15  N11  C10  118.94  3.000
 2YT  C12  N11  C10  120.82  3.000
 2YT  H6   C12  C13  108.62  3.000
 2YT  H6   C12  C20  109.38  3.000
 2YT  C13  C12  C20  109.29  3.000
 2YT  H6   C12  N11  108.92  3.000
 2YT  C20  C12  N11  110.13  3.000
 2YT  C13  C12  N11  110.46  3.000
 2YT  N21  C20  O33  124.39  3.000
 2YT  N21  C20  C12  114.02  3.000
 2YT  O33  C20  C12  121.52  3.000
 2YT  H8   C13  H7   106.66  3.000
 2YT  H8   C13  C14  109.99  3.000
 2YT  H7   C13  C14  110.36  3.000
 2YT  H8   C13  C12  108.16  3.000
 2YT  H7   C13  C12  109.37  3.000
 2YT  C14  C13  C12  112.12  3.000
 2YT  C15  C14  C19  118.64  3.000
 2YT  C15  C14  C13  121.01  3.000
 2YT  C19  C14  C13  120.33  3.000
 2YT  H20  C19  C18  119.55  3.000
 2YT  H20  C19  C14  119.68  3.000
 2YT  C18  C19  C14  120.77  3.000
 2YT  H16  C15  C16  119.48  3.000
 2YT  H16  C15  C14  119.74  3.000
 2YT  C16  C15  C14  120.79  3.000
 2YT  H19  C18  C17  120.12  3.000
 2YT  H19  C18  C19  119.75  3.000
 2YT  C17  C18  C19  120.13  3.000
 2YT  H17  C16  C17  120.15  3.000
 2YT  H17  C16  C15  119.76  3.000
 2YT  C17  C16  C15  120.09  3.000
 2YT  H18  C17  C16  120.18  3.000
 2YT  H18  C17  C18  120.23  3.000
 2YT  C16  C17  C18  119.58  3.000
 2YT  H21  N21  C22  116.65  3.000
 2YT  H21  N21  C20  118.04  3.000
 2YT  C22  N21  C20  124.78  3.000
 2YT  H22  C22  C30  108.68  3.000
 2YT  H22  C22  C23  108.77  3.000
 2YT  C30  C22  C23  112.13  3.000
 2YT  H22  C22  N21  107.10  3.000
 2YT  C23  C22  N21  109.78  3.000
 2YT  C30  C22  N21  110.23  3.000
 2YT  H24  C23  H23  106.56  3.000
 2YT  H24  C23  C24  109.75  3.000
 2YT  H23  C23  C24  109.80  3.000
 2YT  H24  C23  C22  108.90  3.000
 2YT  H23  C23  C22  109.18  3.000
 2YT  C24  C23  C22  112.48  3.000
 2YT  H26  C24  H25  106.65  3.000
 2YT  H26  C24  C25  109.21  3.000
 2YT  H25  C24  C25  109.35  3.000
 2YT  H26  C24  C23  110.47  3.000
 2YT  H25  C24  C23  109.43  3.000
 2YT  C25  C24  C23  111.59  3.000
 2YT  H28  C25  H27  106.82  3.000
 2YT  H28  C25  N26  111.77  3.000
 2YT  H27  C25  N26  108.98  3.000
 2YT  H28  C25  C24  109.67  3.000
 2YT  H27  C25  C24  109.14  3.000
 2YT  N26  C25  C24  110.36  3.000
 2YT  H29  N26  C27  115.75  3.000
 2YT  H29  N26  C25  115.25  3.000
 2YT  C27  N26  C25  121.40  3.000
 2YT  N29  C27  N28  119.95  3.000
 2YT  N29  C27  N26  113.22  3.000
 2YT  N28  C27  N26  126.83  3.000
 2YT  H30  N28  C27  111.75  3.000
 2YT  H32  N29  H31  111.98  3.000
 2YT  H32  N29  C27  113.25  3.000
 2YT  H31  N29  C27  115.99  3.000
 2YT  H33  C30  C32  108.37  3.000
 2YT  H33  C30  O31  106.01  3.000
 2YT  C32  C30  O31  111.87  3.000
 2YT  H33  C30  C22  108.29  3.000
 2YT  O31  C30  C22  111.82  3.000
 2YT  C32  C30  C22  110.28  3.000
 2YT  H34  O31  C30  109.04  3.000
 2YT  H36  C32  H35  108.84  3.000
 2YT  H36  C32  CL1  107.25  3.000
 2YT  H35  C32  CL1  106.73  3.000
 2YT  H36  C32  C30  111.63  3.000
 2YT  H35  C32  C30  111.54  3.000
 2YT  CL1  C32  C30  110.65  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
 2YT  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 2YT  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 2YT  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 2YT  CONST_04  C8   C9   C4   C5      0.00   0.0  0
 2YT  CONST_05  C6   C5   C4   C9      0.00   0.0  0
 2YT  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 2YT  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 2YT  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 2YT  CONST_09  C16  C17  C18  C19     0.00   0.0  0
 2YT  CONST_10  C16  C15  C14  C19     0.00   0.0  0
 2YT  CONST_11  C18  C19  C14  C15     0.00   0.0  0
 2YT  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 2YT  CONST_13  C6   C5   C4   C3    180.00   0.0  0
 2YT  CONST_14  C8   C9   C4   C3    180.00   0.0  0
 2YT  CONST_15  C18  C19  C14  C13   180.00   0.0  0
 2YT  CONST_16  C16  C15  C14  C13   180.00   0.0  0
 2YT  CONST_17  H2   C6   C5   C4    180.00   0.0  0
 2YT  CONST_18  H4   C8   C9   C4    180.00   0.0  0
 2YT  CONST_19  H3   C7   C6   C5    180.00   0.0  0
 2YT  CONST_20  H5   C9   C4   C5    180.00   0.0  0
 2YT  CONST_21  H1   C5   C4   C9    180.00   0.0  0
 2YT  CONST_22  H19  C18  C19  C14   180.00   0.0  0
 2YT  CONST_23  H17  C16  C15  C14   180.00   0.0  0
 2YT  CONST_24  H18  C17  C18  C19   180.00   0.0  0
 2YT  CONST_25  H16  C15  C14  C19   180.00   0.0  0
 2YT  CONST_26  H20  C19  C14  C15   180.00   0.0  0
 2YT  CONST_27  C12  N11  C10  C2    180.00   0.0  0
 2YT  CONST_28  C12  N11  C10  O34     0.00   0.0  0
 2YT  CONST_29  C22  N21  C20  C12   180.00   0.0  0
 2YT  CONST_30  C22  N21  C20  O33     0.00   0.0  0
 2YT  CONST_31  N28  C27  N26  C25     0.00   0.0  0
 2YT  CONST_32  N29  C27  N26  C25   180.00   0.0  0
 2YT  CONST_33  H15  N11  C10  C2      0.00   0.0  0
 2YT  CONST_34  H21  N21  C20  C12     0.00   0.0  0
 2YT  CONST_35  H30  N28  C27  N26     0.00   0.0  0
 2YT  CONST_37  H32  N29  C27  N26   180.00   0.0  0
 2YT  Var_01    C5   C4   C3   C2    -84.39  30.0  2
 2YT  Var_02    C19  C14  C13  C12   -75.58  30.0  2
 2YT  Var_03    C25  C24  C23  C22  -178.97  30.0  2
 2YT  Var_04    N26  C25  C24  C23  -176.44  30.0  1
 2YT  Var_05    C27  N26  C25  C24   178.58  30.0  2

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
 2YT  chir_01  C2   C3   N1   C10  positiv
 2YT  chir_02  C12  N11  C13  C20  negativ
 2YT  chir_03  C22  N21  C30  C23  positiv
 2YT  chir_04  C30  O31  C22  C32  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
 2YT  plan-1  C3   0.020
 2YT  plan-1  C4   0.020
 2YT  plan-1  C5   0.020
 2YT  plan-1  C9   0.020
 2YT  plan-1  C6   0.020
 2YT  plan-1  C8   0.020
 2YT  plan-1  C7   0.020
 2YT  plan-1  H1   0.020
 2YT  plan-1  H5   0.020
 2YT  plan-1  H2   0.020
 2YT  plan-1  H4   0.020
 2YT  plan-1  H3   0.020
 2YT  plan-2  C13  0.020
 2YT  plan-2  C14  0.020
 2YT  plan-2  C19  0.020
 2YT  plan-2  C15  0.020
 2YT  plan-2  C18  0.020
 2YT  plan-2  C16  0.020
 2YT  plan-2  C17  0.020
 2YT  plan-2  H20  0.020
 2YT  plan-2  H16  0.020
 2YT  plan-2  H19  0.020
 2YT  plan-2  H17  0.020
 2YT  plan-2  H18  0.020
 2YT  plan-3  C2   0.020
 2YT  plan-3  C10  0.020
 2YT  plan-3  O34  0.020
 2YT  plan-3  N11  0.020
 2YT  plan-3  C12  0.020
 2YT  plan-3  H15  0.020
 2YT  plan-4  C12  0.020
 2YT  plan-4  C20  0.020
 2YT  plan-4  O33  0.020
 2YT  plan-4  N21  0.020
 2YT  plan-4  C22  0.020
 2YT  plan-4  H21  0.020
 2YT  plan-5  C25  0.020
 2YT  plan-5  N26  0.020
 2YT  plan-5  C27  0.020
 2YT  plan-5  N28  0.020
 2YT  plan-5  N29  0.020
 2YT  plan-5  H29  0.020
 2YT  plan-5  H30  0.020
 2YT  plan-5  H31  0.020
 2YT  plan-5  H32  0.020

