# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 04:21:42 2021
#   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  67  36  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.253  -15.9729   2.8968  -15.9007
 2TZ  C16  C   CR6   0  -0.021  -16.9612   3.8623  -15.7931
 2TZ  CL2  CL  CL    0  -0.128  -16.7070   5.2151  -14.7390
 2TZ  C15  C   CR16  0  -0.223  -18.1441   3.7684  -16.5072
 2TZ  C14  C   CR16  0  -0.245  -18.3291   2.6797  -17.3485
 2TZ  C13  C   CR16  0  -0.291  -17.3482   1.7083  -17.4743
 2TZ  C6   C   CR6   0   0.112  -16.1652   1.8145  -16.7488
 2TZ  C19  C   CH1   0  -0.037  -15.0742   0.7936  -16.9227
 2TZ  O6   O   O2    0  -0.477  -15.6500  -0.4853  -16.8978
 2TZ  C4   C   CH1   0  -0.105  -14.6989  -1.5155  -16.9381
 2TZ  C21  C   CH2   0  -0.612  -14.1001  -1.7903  -15.5617
 2TZ  C23  C   C     0   0.559  -15.1533  -2.2169  -14.5735
 2TZ  O3   O   OH1   0  -0.589  -14.8241  -1.8920  -13.3308
 2TZ  O2   O   O     0  -0.440  -16.1621  -2.8102  -14.8609
 2TZ  C5   C   C     0   0.559  -13.5894  -1.3105  -17.9605
 2TZ  O1   O   O     0  -0.490  -12.8453  -2.2487  -18.2020
 2TZ  N1   N   NT    0  -0.504  -13.4843  -0.1142  -18.5687
 2TZ  C18  C   CH1   0  -0.072  -12.6159   0.0286  -19.7425
 2TZ  C20  C   CH2   0  -0.623  -13.0035  -0.9091  -20.8885
 2TZ  C26  C   CH1   0  -0.142  -14.3666   1.0124  -18.2629
 2TZ  C7   C   CR6   0   0.109  -13.6130   2.3185  -18.2134
 2TZ  C8   C   CR16  0  -0.294  -12.4925   2.4730  -17.4025
 2TZ  C9   C   CR16  0  -0.195  -11.8361   3.6903  -17.3199
 2TZ  C10  C   CR6   0  -0.051  -12.3150   4.7649  -18.0542
 2TZ  CL1  CL  CL    0  -0.127  -11.5019   6.2919  -17.9554
 2TZ  C11  C   CR16  0  -0.194  -13.4283   4.6369  -18.8680
 2TZ  C12  C   CR16  0  -0.290  -14.0679   3.4087  -18.9434
 2TZ  S1   S   S     0   1.235  -14.7248  -0.6939  -21.3674
 2TZ  O4   O   OS    0  -0.678  -14.9667   0.7450  -21.5405
 2TZ  O5   O   OS    0  -0.672  -15.5628  -1.4085  -20.3978
 2TZ  C3   C   CT    0  -0.270  -14.9152  -1.5040  -22.9983
 2TZ  C1   C   CH2   0  -0.432  -11.1180  -0.1031  -19.4345
 2TZ  C2   C   CH3   0  -0.676  -10.2696   0.7024  -20.4086
 2TZ  C22  C   CH3   0  -0.645  -16.4060  -1.4088  -23.3210
 2TZ  C24  C   CH3   0  -0.654  -14.4742  -2.9580  -22.8793
 2TZ  C25  C   CH3   0  -0.645  -14.0908  -0.7460  -24.0314
 2TZ  H1   H   HCR6  0   0.275  -15.0571   2.9894  -15.3309
 2TZ  H2   H   HCR6  0   0.282  -18.9082   4.5274  -16.4108
 2TZ  H3   H   HCR6  0   0.270  -19.2491   2.5952  -17.9114
 2TZ  H4   H   HCR6  0   0.261  -17.5098   0.8700  -18.1398
 2TZ  H5   H   HCH1  0   0.260  -14.3426   0.9125  -16.1103
 2TZ  H6   H   HCH1  0   0.301  -15.2340  -2.4070  -17.2742
 2TZ  H7   H   HCH2  0   0.316  -13.3748  -2.6054  -15.6392
 2TZ  H8   H   HCH2  0   0.287  -13.5487  -0.9309  -15.1760
 2TZ  H9   H   HOH1  0   0.482  -15.4990  -2.2117  -12.7127
 2TZ  H10  H   HCH1  0   0.287  -12.7774   1.0477  -20.0963
 2TZ  H11  H   HCH2  0   0.315  -12.8588  -1.9577  -20.6371
 2TZ  H12  H   HCH2  0   0.308  -12.3879  -0.6770  -21.7587
 2TZ  H13  H   HCH1  0   0.280  -15.1328   1.0860  -19.0412
 2TZ  H14  H   HCR6  0   0.264  -12.1110   1.6384  -16.8268
 2TZ  H15  H   HCR6  0   0.283  -10.9638   3.7969  -16.6898
 2TZ  H16  H   HCR6  0   0.282  -13.7930   5.4780  -19.4414
 2TZ  H17  H   HCR6  0   0.264  -14.9316   3.3033  -19.5882
 2TZ  H18  H   HCH2  0   0.245  -10.8189  -1.1510  -19.4443
 2TZ  H19  H   HCH2  0   0.245  -10.9395   0.2601  -18.4214
 2TZ  H20  H   HCH3  0   0.243   -9.2086   0.5556  -20.2085
 2TZ  H21  H   HCH3  0   0.225  -10.4441   0.4156  -21.4471
 2TZ  H22  H   HCH3  0   0.227  -10.4803   1.7696  -20.3210
 2TZ  H23  H   HCH3  0   0.255  -17.0157  -1.9647  -22.6104
 2TZ  H24  H   HCH3  0   0.251  -16.7522  -0.3756  -23.3504
 2TZ  H25  H   HCH3  0   0.260  -16.5714  -1.8393  -24.3088
 2TZ  H26  H   HCH3  0   0.255  -15.0222  -3.4874  -22.1006
 2TZ  H27  H   HCH3  0   0.263  -14.6784  -3.4604  -23.8255
 2TZ  H28  H   HCH3  0   0.254  -13.4059  -3.0567  -22.6847
 2TZ  H29  H   HCH3  0   0.246  -13.0221  -0.7669  -23.8168
 2TZ  H30  H   HCH3  0   0.260  -14.2301  -1.2242  -25.0014
 2TZ  H31  H   HCH3  0   0.255  -14.4070   0.2917  -24.1244

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    1.524  0.020  1.524
 2TZ  C22  C3   single    1.528  0.020  1.528
 2TZ  C3   C24  single    1.524  0.020  1.524
 2TZ  C3   S1   single    1.831  0.020  1.831
 2TZ  O4   S1   double    1.469  0.020  1.469
 2TZ  S1   C20  single    1.800  0.020  1.800
 2TZ  S1   O5   double    1.467  0.020  1.467
 2TZ  C20  C18  single    1.531  0.020  1.531
 2TZ  C2   C1   single    1.522  0.020  1.522
 2TZ  C18  C1   single    1.535  0.020  1.535
 2TZ  C18  N1   single    1.467  0.020  1.467
 2TZ  C11  C12  aromatic  1.387  0.020  1.387
 2TZ  C11  C10  aromatic  1.385  0.020  1.385
 2TZ  C12  C7   aromatic  1.389  0.020  1.389
 2TZ  N1   C26  single    1.463  0.020  1.463
 2TZ  N1   C5   single    1.346  0.020  1.346
 2TZ  CL1  C10  single    1.733  0.020  1.733
 2TZ  C10  C9   aromatic  1.387  0.020  1.387
 2TZ  C7   C26  single    1.509  0.020  1.509
 2TZ  C7   C8   aromatic  1.392  0.020  1.392
 2TZ  C26  C19  single    1.531  0.020  1.531
 2TZ  O1   C5   double    1.222  0.020  1.222
 2TZ  C5   C4   single    1.523  0.020  1.523
 2TZ  C9   C8   aromatic  1.385  0.020  1.385
 2TZ  C13  C14  aromatic  1.386  0.020  1.386
 2TZ  C13  C6   aromatic  1.392  0.020  1.392
 2TZ  C14  C15  aromatic  1.388  0.020  1.388
 2TZ  C19  O6   single    1.403  0.020  1.403
 2TZ  C19  C6   single    1.504  0.020  1.504
 2TZ  C4   O6   single    1.403  0.020  1.403
 2TZ  C4   C21  single    1.526  0.020  1.526
 2TZ  C6   C17  aromatic  1.388  0.020  1.388
 2TZ  C15  C16  aromatic  1.385  0.020  1.385
 2TZ  C17  C16  aromatic  1.386  0.020  1.386
 2TZ  C16  CL2  single    1.734  0.020  1.734
 2TZ  C21  C23  single    1.506  0.020  1.506
 2TZ  O2   C23  double    1.205  0.020  1.205
 2TZ  C23  O3   single    1.326  0.020  1.326
 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  O3   H9   single    0.850  0.020  0.980
 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   120.35  3.000
 2TZ  H1   C17  C16  120.19  3.000
 2TZ  C6   C17  C16  119.45  3.000
 2TZ  C15  C16  CL2  119.45  3.000
 2TZ  CL2  C16  C17  119.10  3.000
 2TZ  C15  C16  C17  121.45  3.000
 2TZ  H2   C15  C14  120.69  3.000
 2TZ  H2   C15  C16  120.66  3.000
 2TZ  C14  C15  C16  118.65  3.000
 2TZ  H3   C14  C13  119.99  3.000
 2TZ  H3   C14  C15  119.33  3.000
 2TZ  C13  C14  C15  120.68  3.000
 2TZ  H4   C13  C6   120.43  3.000
 2TZ  H4   C13  C14  119.53  3.000
 2TZ  C6   C13  C14  120.05  3.000
 2TZ  C19  C6   C13  120.29  3.000
 2TZ  C19  C6   C17  119.95  3.000
 2TZ  C13  C6   C17  119.71  3.000
 2TZ  H5   C19  C26  108.89  3.000
 2TZ  H5   C19  O6   111.00  3.000
 2TZ  C26  C19  O6   109.61  3.000
 2TZ  H5   C19  C6   108.89  3.000
 2TZ  O6   C19  C6   108.60  3.000
 2TZ  C26  C19  C6   109.84  3.000
 2TZ  C4   O6   C19  113.00  3.000
 2TZ  H6   C4   C5   105.08  3.000
 2TZ  H6   C4   C21  108.82  3.000
 2TZ  C5   C4   C21  110.12  3.000
 2TZ  H6   C4   O6   106.02  3.000
 2TZ  C21  C4   O6   111.86  3.000
 2TZ  C5   C4   O6   114.49  3.000
 2TZ  H8   C21  H7   106.07  3.000
 2TZ  H8   C21  C23  110.15  3.000
 2TZ  H7   C21  C23  107.40  3.000
 2TZ  H8   C21  C4   112.04  3.000
 2TZ  H7   C21  C4   109.30  3.000
 2TZ  C23  C21  C4   111.62  3.000
 2TZ  O2   C23  O3   123.51  3.000
 2TZ  O3   C23  C21  111.84  3.000
 2TZ  O2   C23  C21  124.64  3.000
 2TZ  H9   O3   C23  110.12  3.000
 2TZ  N1   C5   O1   123.07  3.000
 2TZ  O1   C5   C4   118.24  3.000
 2TZ  N1   C5   C4   118.68  3.000
 2TZ  C26  N1   C18  116.69  3.000
 2TZ  C26  N1   C5   122.87  3.000
 2TZ  C18  N1   C5   119.62  3.000
 2TZ  H10  C18  C1   106.84  3.000
 2TZ  H10  C18  C20  106.98  3.000
 2TZ  C1   C18  C20  110.17  3.000
 2TZ  H10  C18  N1   105.24  3.000
 2TZ  C1   C18  N1   114.12  3.000
 2TZ  C20  C18  N1   112.92  3.000
 2TZ  H12  C20  H11  108.32  3.000
 2TZ  H12  C20  S1   107.58  3.000
 2TZ  H11  C20  S1   107.69  3.000
 2TZ  H12  C20  C18  108.91  3.000
 2TZ  H11  C20  C18  112.57  3.000
 2TZ  S1   C20  C18  111.61  3.000
 2TZ  H13  C26  C7   108.35  3.000
 2TZ  H13  C26  N1   108.97  3.000
 2TZ  C7   C26  N1   111.85  3.000
 2TZ  H13  C26  C19  107.96  3.000
 2TZ  C7   C26  C19  109.02  3.000
 2TZ  N1   C26  C19  110.58  3.000
 2TZ  C12  C7   C8   118.87  3.000
 2TZ  C8   C7   C26  121.16  3.000
 2TZ  C12  C7   C26  119.92  3.000
 2TZ  H14  C8   C9   118.58  3.000
 2TZ  H14  C8   C7   120.50  3.000
 2TZ  C9   C8   C7   120.92  3.000
 2TZ  H15  C9   C10  120.71  3.000
 2TZ  H15  C9   C8   120.24  3.000
 2TZ  C10  C9   C8   119.05  3.000
 2TZ  C11  C10  CL1  119.48  3.000
 2TZ  CL1  C10  C9   119.38  3.000
 2TZ  C11  C10  C9   121.14  3.000
 2TZ  H16  C11  C12  120.30  3.000
 2TZ  H16  C11  C10  120.72  3.000
 2TZ  C12  C11  C10  118.98  3.000
 2TZ  H17  C12  C11  119.10  3.000
 2TZ  H17  C12  C7   119.86  3.000
 2TZ  C11  C12  C7   121.04  3.000
 2TZ  C3   S1   O5   108.29  3.000
 2TZ  O5   S1   O4   117.43  3.000
 2TZ  C3   S1   O4   108.13  3.000
 2TZ  O5   S1   C20  108.19  3.000
 2TZ  O4   S1   C20  107.81  3.000
 2TZ  C3   S1   C20  106.48  3.000
 2TZ  C25  C3   C24  111.78  3.000
 2TZ  C24  C3   C22  110.99  3.000
 2TZ  C25  C3   C22  110.71  3.000
 2TZ  C24  C3   S1   108.81  3.000
 2TZ  C22  C3   S1   105.18  3.000
 2TZ  C25  C3   S1   109.12  3.000
 2TZ  H19  C1   H18  106.47  3.000
 2TZ  H19  C1   C2   109.08  3.000
 2TZ  H18  C1   C2   110.49  3.000
 2TZ  H19  C1   C18  108.51  3.000
 2TZ  H18  C1   C18  110.40  3.000
 2TZ  C2   C1   C18  111.72  3.000
 2TZ  H22  C2   H21  107.60  3.000
 2TZ  H22  C2   H20  107.76  3.000
 2TZ  H21  C2   H20  107.16  3.000
 2TZ  H22  C2   C1   111.00  3.000
 2TZ  H21  C2   C1   112.38  3.000
 2TZ  H20  C2   C1   110.73  3.000
 2TZ  H25  C22  H24  107.56  3.000
 2TZ  H25  C22  H23  107.74  3.000
 2TZ  H24  C22  H23  108.88  3.000
 2TZ  H25  C22  C3   108.34  3.000
 2TZ  H24  C22  C3   112.00  3.000
 2TZ  H23  C22  C3   112.12  3.000
 2TZ  H28  C24  H27  107.26  3.000
 2TZ  H28  C24  H26  108.74  3.000
 2TZ  H27  C24  H26  107.58  3.000
 2TZ  H28  C24  C3   112.57  3.000
 2TZ  H27  C24  C3   108.51  3.000
 2TZ  H26  C24  C3   111.95  3.000
 2TZ  H31  C25  H30  107.75  3.000
 2TZ  H31  C25  H29  108.65  3.000
 2TZ  H30  C25  H29  106.97  3.000
 2TZ  H31  C25  C3   112.02  3.000
 2TZ  H30  C25  C3   108.41  3.000
 2TZ  H29  C25  C3   112.79  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  CONST_33  H9   O3   C23  C21   180.00   0.0  0
 2TZ  Var_01    O2   C23  C21  C4     29.70  30.0  3
 2TZ  Var_02    C3   S1   C20  C18   164.67  30.0  2
 2TZ  Var_03    C25  C3   S1   C20   -65.86  30.0  2
 2TZ  Var_04    H20  C2   C1   C18  -177.00  30.0  3
 2TZ  Var_05    H29  C25  C3   S1     62.99  30.0  3
 2TZ  Var_06    H23  C22  C3   S1    -63.72  30.0  3
 2TZ  Var_07    H26  C24  C3   S1     56.08  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-3  H9   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

