# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 13:15:32 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
#
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
 2TZ  2TZ  '[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid'  ligand  66  36  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2TZ
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
 2TZ  C17  C   CR16   0  -0.265  -3.8475  -0.2939   0.6906
 2TZ  C16  C   CR6    0  -0.022  -4.9513  -1.1209   0.5703
 2TZ  CL2  CL  CL     0  -0.130  -6.1021  -1.1860   1.8672
 2TZ  C15  C   CR16   0  -0.223  -5.1602  -1.8967  -0.5599
 2TZ  C14  C   CR16   0  -0.245  -4.2344  -1.8321  -1.5900
 2TZ  C13  C   CR16   0  -0.280  -3.1245  -1.0058  -1.4881
 2TZ  C6   C   CR6    0   0.112  -2.9243  -0.2366  -0.3493
 2TZ  C19  C   CR16   0  -0.026  -1.6967   0.6249  -0.2170
 2TZ  O6   O   O      0  -0.483  -2.0566   1.8492   0.3506
 2TZ  C4   C   CR16   0  -0.112  -0.9822   2.7616   0.3688
 2TZ  C21  C   CH2    0  -0.612  -0.6461   3.3175  -1.0108
 2TZ  C23  C   C      0   0.422  -1.8640   3.9817  -1.6830
 2TZ  O3   O   OC    -1  -0.609  -2.0144   3.7750  -2.9016
 2TZ  O2   O   O      0  -0.611  -2.5777   4.6952  -0.9510
 2TZ  C5   C   CR6    0   0.563   0.2542   2.1906   1.0341
 2TZ  O1   O   O      0  -0.490   1.0917   2.9644   1.4683
 2TZ  N1   N   NR6    0  -0.489   0.3795   0.8411   1.1323
 2TZ  C18  C   CH1    0  -0.098   1.4424   0.3340   2.0069
 2TZ  C20  C   CH2    0  -0.601   2.6306  -0.2916   1.2696
 2TZ  C26  C   CR16   0  -0.160  -0.6521  -0.0862   0.6662
 2TZ  C7   C   C      0   0.116  -0.1204  -1.2584  -0.1231
 2TZ  C8   C   C1     0  -0.291  -0.4566  -2.5539   0.2456
 2TZ  C9   C   C1     0  -0.201  -0.0554  -3.6436  -0.5137
 2TZ  C10  C   C      0  -0.049   0.6878  -3.4235  -1.6609
 2TZ  CL1  CL  CL     0  -0.127   1.2002  -4.7728  -2.6196
 2TZ  C11  C   C1     0  -0.198   1.0313  -2.1389  -2.0560
 2TZ  C12  C   C1     0  -0.309   0.6225  -1.0639  -1.2849
 2TZ  S1   S   S      0   1.234   3.5946   0.9138   0.3417
 2TZ  O4   O   OS     0  -0.669   2.7863   1.4515  -0.7570
 2TZ  O5   O   OS     0  -0.684   4.1534   1.8645   1.3077
 2TZ  C3   C   CT     0  -0.266   4.9854  -0.0235  -0.4002
 2TZ  C1   C   CH2    0  -0.452   0.9162  -0.6409   3.0649
 2TZ  C2   C   CH3    0  -0.666  -0.0908   0.0007   4.0088
 2TZ  C22  C   CH3    0  -0.651   5.8324  -0.6404   0.7057
 2TZ  C24  C   CH3    0  -0.653   4.4263  -1.0867  -1.3378
 2TZ  C25  C   CH3    0  -0.644   5.7930   1.0112  -1.1843
 2TZ  H1   H   HCR6   0   0.276  -3.7114   0.2992   1.5857
 2TZ  H2   H   HCR6   0   0.281  -6.0288  -2.5364  -0.6361
 2TZ  H3   H   HCR6   0   0.269  -4.3849  -2.4295  -2.4793
 2TZ  H4   H   HCR6   0   0.260  -2.4085  -0.9656  -2.2991
 2TZ  H5   H   HCR6   0   0.259  -1.2748   0.7720  -1.2206
 2TZ  H6   H   HCR6   0   0.275  -1.3148   3.5892   0.9983
 2TZ  H7   H   HCH2   0   0.259   0.1326   4.0748  -0.8797
 2TZ  H8   H   HCH2   0   0.230  -0.2106   2.5513  -1.6569
 2TZ  H10  H   HCH1   0   0.288   1.8218   1.2000   2.5473
 2TZ  H11  H   HCH2   0   0.308   3.3129  -0.7064   2.0121
 2TZ  H12  H   HCH2   0   0.304   2.3382  -1.0961   0.5993
 2TZ  H13  H   HCR6   0   0.269  -1.1831  -0.4785   1.5413
 2TZ  H14  H   H      0   0.267  -1.0499  -2.7259   1.1355
 2TZ  H15  H   H      0   0.282  -0.3222  -4.6471  -0.2122
 2TZ  H16  H   H      0   0.283   1.6165  -1.9753  -2.9507
 2TZ  H17  H   H      0   0.283   0.9165  -0.0660  -1.5846
 2TZ  H18  H   HCH2   0   0.241   0.5033  -1.5418   2.6048
 2TZ  H19  H   HCH2   0   0.256   1.7775  -0.9782   3.6455
 2TZ  H20  H   HCH3   0   0.232   0.3497   0.8546   4.5259
 2TZ  H21  H   HCH3   0   0.224  -0.9840   0.3562   3.4934
 2TZ  H22  H   HCH3   0   0.243  -0.4138  -0.7130   4.7662
 2TZ  H23  H   HCH3   0   0.258   6.6751  -1.1583   0.2454
 2TZ  H24  H   HCH3   0   0.253   6.2364   0.1133   1.3800
 2TZ  H25  H   HCH3   0   0.249   5.2875  -1.3795   1.2936
 2TZ  H26  H   HCH3   0   0.254   3.7970  -0.6531  -2.1138
 2TZ  H27  H   HCH3   0   0.261   5.2612  -1.5900  -1.8264
 2TZ  H28  H   HCH3   0   0.247   3.8500  -1.8485  -0.8129
 2TZ  H29  H   HCH3   0   0.252   5.2080   1.4618  -1.9848
 2TZ  H30  H   HCH3   0   0.251   6.1805   1.8018  -0.5427
 2TZ  H31  H   HCH3   0   0.257   6.6448   0.5056  -1.6402

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
 2TZ  C25  C3   single    1.529  0.020  1.529
 2TZ  C22  C3   single    1.523  0.020  1.523
 2TZ  C3   C24  single    1.524  0.020  1.524
 2TZ  C3   S1   single    1.834  0.020  1.834
 2TZ  O4   S1   double    1.466  0.020  1.466
 2TZ  S1   C20  single    1.801  0.020  1.801
 2TZ  S1   O5   double    1.466  0.020  1.466
 2TZ  C20  C18  single    1.532  0.020  1.532
 2TZ  C2   C1   single    1.522  0.020  1.522
 2TZ  C18  C1   single    1.532  0.020  1.532
 2TZ  C18  N1   single    1.467  0.020  1.467
 2TZ  C11  C12  aromatic  1.385  0.020  1.385
 2TZ  C11  C10  aromatic  1.387  0.020  1.387
 2TZ  C12  C7   aromatic  1.393  0.020  1.393
 2TZ  N1   C26  single    1.463  0.020  1.463
 2TZ  N1   C5   single    1.359  0.020  1.359
 2TZ  CL1  C10  single    1.733  0.020  1.733
 2TZ  C10  C9   aromatic  1.385  0.020  1.385
 2TZ  C7   C26  single    1.510  0.020  1.510
 2TZ  C7   C8   aromatic  1.388  0.020  1.388
 2TZ  C26  C19  single    1.542  0.020  1.542
 2TZ  O1   C5   double    1.220  0.020  1.220
 2TZ  C5   C4   single    1.516  0.020  1.516
 2TZ  C9   C8   aromatic  1.387  0.020  1.387
 2TZ  C13  C14  aromatic  1.387  0.020  1.387
 2TZ  C13  C6   aromatic  1.389  0.020  1.389
 2TZ  C14  C15  aromatic  1.387  0.020  1.387
 2TZ  C19  O6   single    1.397  0.020  1.397
 2TZ  C19  C6   single    1.506  0.020  1.506
 2TZ  C4   O6   single    1.410  0.020  1.410
 2TZ  C4   C21  single    1.525  0.020  1.525
 2TZ  C6   C17  aromatic  1.392  0.020  1.392
 2TZ  C15  C16  aromatic  1.387  0.020  1.387
 2TZ  C17  C16  aromatic  1.384  0.020  1.384
 2TZ  C16  CL2  single    1.735  0.020  1.735
 2TZ  C21  C23  single    1.541  0.020  1.541
 2TZ  O2   C23  deloc     1.247  0.020  1.247
 2TZ  C23  O3   deloc     1.245  0.020  1.245
 2TZ  C17  H1   single    0.930  0.020  1.080
 2TZ  C15  H2   single    0.930  0.020  1.080
 2TZ  C14  H3   single    0.930  0.020  1.080
 2TZ  C13  H4   single    0.930  0.020  1.080
 2TZ  C19  H5   single    0.970  0.020  1.090
 2TZ  C4   H6   single    0.970  0.020  1.090
 2TZ  C21  H7   single    0.970  0.020  1.090
 2TZ  C21  H8   single    0.970  0.020  1.090
 2TZ  C18  H10  single    0.970  0.020  1.090
 2TZ  C20  H11  single    0.970  0.020  1.090
 2TZ  C20  H12  single    0.970  0.020  1.090
 2TZ  C26  H13  single    0.970  0.020  1.090
 2TZ  C8   H14  single    0.930  0.020  1.080
 2TZ  C9   H15  single    0.930  0.020  1.080
 2TZ  C11  H16  single    0.930  0.020  1.080
 2TZ  C12  H17  single    0.930  0.020  1.080
 2TZ  C1   H18  single    0.970  0.020  1.090
 2TZ  C1   H19  single    0.970  0.020  1.090
 2TZ  C2   H20  single    0.970  0.020  1.090
 2TZ  C2   H21  single    0.970  0.020  1.090
 2TZ  C2   H22  single    0.970  0.020  1.090
 2TZ  C22  H23  single    0.970  0.020  1.090
 2TZ  C22  H24  single    0.970  0.020  1.090
 2TZ  C22  H25  single    0.970  0.020  1.090
 2TZ  C24  H26  single    0.970  0.020  1.090
 2TZ  C24  H27  single    0.970  0.020  1.090
 2TZ  C24  H28  single    0.970  0.020  1.090
 2TZ  C25  H29  single    0.970  0.020  1.090
 2TZ  C25  H30  single    0.970  0.020  1.090
 2TZ  C25  H31  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
 2TZ  H1   C17  C6   120.80  3.000
 2TZ  H1   C17  C16  119.95  3.000
 2TZ  C6   C17  C16  119.25  3.000
 2TZ  C15  C16  CL2  119.23  3.000
 2TZ  CL2  C16  C17  119.10  3.000
 2TZ  C15  C16  C17  121.67  3.000
 2TZ  H2   C15  C14  120.77  3.000
 2TZ  H2   C15  C16  120.62  3.000
 2TZ  C14  C15  C16  118.61  3.000
 2TZ  H3   C14  C13  120.03  3.000
 2TZ  H3   C14  C15  119.48  3.000
 2TZ  C13  C14  C15  120.49  3.000
 2TZ  H4   C13  C6   119.89  3.000
 2TZ  H4   C13  C14  119.75  3.000
 2TZ  C6   C13  C14  120.36  3.000
 2TZ  C19  C6   C13  120.43  3.000
 2TZ  C19  C6   C17  119.92  3.000
 2TZ  C13  C6   C17  119.62  3.000
 2TZ  H5   C19  C26  108.96  3.000
 2TZ  H5   C19  O6   110.66  3.000
 2TZ  C26  C19  O6   110.25  3.000
 2TZ  H5   C19  C6   108.03  3.000
 2TZ  O6   C19  C6   109.09  3.000
 2TZ  C26  C19  C6   109.81  3.000
 2TZ  C4   O6   C19  112.10  3.000
 2TZ  H6   C4   C5   106.32  3.000
 2TZ  H6   C4   C21  108.21  3.000
 2TZ  C5   C4   C21  110.78  3.000
 2TZ  H6   C4   O6   105.42  3.000
 2TZ  C21  C4   O6   113.10  3.000
 2TZ  C5   C4   O6   112.55  3.000
 2TZ  H8   C21  H7   105.81  3.000
 2TZ  H8   C21  C23  111.05  3.000
 2TZ  H7   C21  C23  108.45  3.000
 2TZ  H8   C21  C4   111.53  3.000
 2TZ  H7   C21  C4   107.50  3.000
 2TZ  C23  C21  C4   112.18  3.000
 2TZ  O2   C23  O3   126.91  3.000
 2TZ  O3   C23  C21  116.79  3.000
 2TZ  O2   C23  C21  116.28  3.000
 2TZ  N1   C5   O1   122.74  3.000
 2TZ  O1   C5   C4   118.50  3.000
 2TZ  N1   C5   C4   118.76  3.000
 2TZ  C26  N1   C18  118.79  3.000
 2TZ  C26  N1   C5   122.77  3.000
 2TZ  C18  N1   C5   116.95  3.000
 2TZ  H10  C18  C1   106.44  3.000
 2TZ  H10  C18  C20  107.06  3.000
 2TZ  C1   C18  C20  109.81  3.000
 2TZ  H10  C18  N1   105.87  3.000
 2TZ  C1   C18  N1   112.51  3.000
 2TZ  C20  C18  N1   114.60  3.000
 2TZ  H12  C20  H11  107.85  3.000
 2TZ  H12  C20  S1   108.76  3.000
 2TZ  H11  C20  S1   105.70  3.000
 2TZ  H12  C20  C18  112.97  3.000
 2TZ  H11  C20  C18  108.24  3.000
 2TZ  S1   C20  C18  112.95  3.000
 2TZ  H13  C26  C7   108.06  3.000
 2TZ  H13  C26  N1   108.30  3.000
 2TZ  C7   C26  N1   114.22  3.000
 2TZ  H13  C26  C19  107.11  3.000
 2TZ  C7   C26  C19  107.29  3.000
 2TZ  N1   C26  C19  111.58  3.000
 2TZ  C12  C7   C8   118.76  3.000
 2TZ  C8   C7   C26  120.02  3.000
 2TZ  C12  C7   C26  121.03  3.000
 2TZ  H14  C8   C9   118.90  3.000
 2TZ  H14  C8   C7   119.93  3.000
 2TZ  C9   C8   C7   121.17  3.000
 2TZ  H15  C9   C10  120.73  3.000
 2TZ  H15  C9   C8   120.33  3.000
 2TZ  C10  C9   C8   118.94  3.000
 2TZ  C11  C10  CL1  119.36  3.000
 2TZ  CL1  C10  C9   119.57  3.000
 2TZ  C11  C10  C9   121.07  3.000
 2TZ  H16  C11  C12  120.19  3.000
 2TZ  H16  C11  C10  120.64  3.000
 2TZ  C12  C11  C10  119.16  3.000
 2TZ  H17  C12  C11  118.77  3.000
 2TZ  H17  C12  C7   120.30  3.000
 2TZ  C11  C12  C7   120.90  3.000
 2TZ  C3   S1   O5   107.99  3.000
 2TZ  O5   S1   O4   117.78  3.000
 2TZ  C3   S1   O4   107.60  3.000
 2TZ  O5   S1   C20  107.37  3.000
 2TZ  O4   S1   C20  109.66  3.000
 2TZ  C3   S1   C20  105.81  3.000
 2TZ  C25  C3   C24  110.52  3.000
 2TZ  C24  C3   C22  111.60  3.000
 2TZ  C25  C3   C22  110.65  3.000
 2TZ  C24  C3   S1   109.10  3.000
 2TZ  C22  C3   S1   109.57  3.000
 2TZ  C25  C3   S1   105.20  3.000
 2TZ  H19  C1   H18  105.50  3.000
 2TZ  H19  C1   C2   108.80  3.000
 2TZ  H18  C1   C2   111.02  3.000
 2TZ  H19  C1   C18  107.03  3.000
 2TZ  H18  C1   C18  111.33  3.000
 2TZ  C2   C1   C18  112.78  3.000
 2TZ  H22  C2   H21  107.40  3.000
 2TZ  H22  C2   H20  107.64  3.000
 2TZ  H21  C2   H20  107.42  3.000
 2TZ  H22  C2   C1   110.55  3.000
 2TZ  H21  C2   C1   112.71  3.000
 2TZ  H20  C2   C1   110.90  3.000
 2TZ  H25  C22  H24  108.70  3.000
 2TZ  H25  C22  H23  106.96  3.000
 2TZ  H24  C22  H23  107.65  3.000
 2TZ  H25  C22  C3   112.83  3.000
 2TZ  H24  C22  C3   112.05  3.000
 2TZ  H23  C22  C3   108.39  3.000
 2TZ  H28  C24  H27  107.34  3.000
 2TZ  H28  C24  H26  108.42  3.000
 2TZ  H27  C24  H26  107.87  3.000
 2TZ  H28  C24  C3   112.67  3.000
 2TZ  H27  C24  C3   108.47  3.000
 2TZ  H26  C24  C3   111.87  3.000
 2TZ  H31  C25  H30  107.75  3.000
 2TZ  H31  C25  H29  107.71  3.000
 2TZ  H30  C25  H29  108.89  3.000
 2TZ  H31  C25  C3   108.25  3.000
 2TZ  H30  C25  C3   112.14  3.000
 2TZ  H29  C25  C3   111.91  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
 2TZ  CONST_01  C14  C13  C6   C17     0.00   0.0  0
 2TZ  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 2TZ  CONST_03  C13  C14  C15  C16     0.00   0.0  0
 2TZ  CONST_04  C13  C6   C17  C16     0.00   0.0  0
 2TZ  CONST_05  C6   C13  C14  C15     0.00   0.0  0
 2TZ  CONST_06  C6   C17  C16  C15     0.00   0.0  0
 2TZ  CONST_07  C10  C11  C12  C7      0.00   0.0  0
 2TZ  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 2TZ  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 2TZ  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 2TZ  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 2TZ  CONST_12  C12  C7   C8   C9      0.00   0.0  0
 2TZ  CONST_13  C19  C6   C17  C16   180.00   0.0  0
 2TZ  CONST_14  C19  C6   C13  C14   180.00   0.0  0
 2TZ  CONST_15  C11  C12  C7   C26   180.00   0.0  0
 2TZ  CONST_16  C9   C8   C7   C26   180.00   0.0  0
 2TZ  CONST_17  C26  N1   C5   C4      0.00   0.0  0
 2TZ  CONST_18  C14  C15  C16  CL2   180.00   0.0  0
 2TZ  CONST_19  C6   C17  C16  CL2   180.00   0.0  0
 2TZ  CONST_20  CL1  C10  C9   C8    180.00   0.0  0
 2TZ  CONST_21  C12  C11  C10  CL1   180.00   0.0  0
 2TZ  CONST_22  C18  N1   C5   C4    180.00   0.0  0
 2TZ  CONST_23  C26  N1   C5   O1    180.00   0.0  0
 2TZ  CONST_24  H4   C13  C6   C17   180.00   0.0  0
 2TZ  CONST_25  H2   C15  C16  C17   180.00   0.0  0
 2TZ  CONST_26  H3   C14  C15  C16   180.00   0.0  0
 2TZ  CONST_27  H1   C17  C16  C15   180.00   0.0  0
 2TZ  CONST_28  H17  C12  C7   C26     0.00   0.0  0
 2TZ  CONST_29  H14  C8   C7   C26     0.00   0.0  0
 2TZ  CONST_30  H16  C11  C12  C7    180.00   0.0  0
 2TZ  CONST_31  H15  C9   C8   C7    180.00   0.0  0
 2TZ  CONST_32  C18  N1   C5   O1      0.00   0.0  0
 2TZ  Var_01    O2   C23  C21  C4     42.12  30.0  3
 2TZ  Var_02    C3   S1   C20  C18   177.88  30.0  2
 2TZ  Var_03    C25  C3   S1   C20   179.96  30.0  2
 2TZ  Var_04    H20  C2   C1   C18   -58.69  30.0  3
 2TZ  Var_05    H29  C25  C3   S1    -62.07  30.0  3
 2TZ  Var_06    H23  C22  C3   S1   -177.74  30.0  3
 2TZ  Var_07    H26  C24  C3   S1     57.18  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
 2TZ  chir_01  C19  C26  O6   C6   positiv
 2TZ  chir_02  C4   O6   C21  C5   positiv
 2TZ  chir_03  C18  N1   C1   C20  negativ
 2TZ  chir_04  C26  N1   C19  C7   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
 2TZ  plan-1  C17  0.020
 2TZ  plan-1  C16  0.020
 2TZ  plan-1  CL2  0.020
 2TZ  plan-1  C15  0.020
 2TZ  plan-1  C14  0.020
 2TZ  plan-1  C13  0.020
 2TZ  plan-1  C6   0.020
 2TZ  plan-1  C19  0.020
 2TZ  plan-1  H1   0.020
 2TZ  plan-1  H2   0.020
 2TZ  plan-1  H3   0.020
 2TZ  plan-1  H4   0.020
 2TZ  plan-2  C26  0.020
 2TZ  plan-2  C7   0.020
 2TZ  plan-2  C8   0.020
 2TZ  plan-2  C9   0.020
 2TZ  plan-2  C10  0.020
 2TZ  plan-2  CL1  0.020
 2TZ  plan-2  C11  0.020
 2TZ  plan-2  C12  0.020
 2TZ  plan-2  H14  0.020
 2TZ  plan-2  H15  0.020
 2TZ  plan-2  H16  0.020
 2TZ  plan-2  H17  0.020
 2TZ  plan-3  C21  0.020
 2TZ  plan-3  C23  0.020
 2TZ  plan-3  O3   0.020
 2TZ  plan-3  O2   0.020
 2TZ  plan-4  C4   0.020
 2TZ  plan-4  C5   0.020
 2TZ  plan-4  O1   0.020
 2TZ  plan-4  N1   0.020
 2TZ  plan-4  C18  0.020
 2TZ  plan-4  C26  0.020

