# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:46:49 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2S)-6-({[2-(benzylcarbamoyl)benzyl](methyl)amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
#
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
 D0T  D0T  '(2S)-6-({[2-(benzylcarbamoyl)benzyl](methyl)amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  68  38  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D0T
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
 D0T  C1   C  CR16  0  -0.256  -6.0156   2.6759  -1.3980
 D0T  C2   C  CR16  0  -0.234  -5.3876   3.9089  -1.4340
 D0T  C3   C  CR16  0  -0.277  -5.4538   1.6503  -0.6542
 D0T  C4   C  CR16  0  -0.297  -4.2147   4.0996  -0.7183
 D0T  C5   C  CR16  0  -0.337   2.4221   2.9855   0.5275
 D0T  C6   C  CR16  0  -0.351   3.5661   2.2319   0.3154
 D0T  C7   C  CR6   0  -0.061  -4.2697   1.8341   0.0619
 D0T  C8   C  CR6   0  -0.181   1.1496   0.9847   0.8577
 D0T  C9   C  CR6   0   0.101  -3.6381   3.0878   0.0447
 D0T  C10  C  CR6   0   0.108   1.2042   2.3787   0.8027
 D0T  C11  C  CR6   0   0.312   3.5114   0.8489   0.3711
 D0T  C12  C  CR6   0   0.338   2.2916   0.2201   0.6386
 D0T  C13  C  C     0   0.550  -3.7726   0.6854   0.8805
 D0T  C15  C  C     0   0.555   8.1325  -2.1328  -0.9144
 D0T  C16  C  CR16  0  -0.263  -3.9757  -5.0522  -1.6888
 D0T  C17  C  CR16  0  -0.242  -5.0516  -4.6998  -0.8853
 D0T  C18  C  CR16  0  -0.241  -2.7862  -4.3393  -1.6010
 D0T  C19  C  CR16  0  -0.290  -4.9368  -3.6382   0.0030
 D0T  C20  C  CR16  0  -0.284  -2.6739  -3.2792  -0.7126
 D0T  C21  C  CH2   0  -0.186   3.4348  -1.8027   0.8543
 D0T  C22  C  CR6   0   0.032  -3.7481  -2.9213   0.0991
 D0T  C23  C  CH1   0  -0.019   4.4565  -1.2444  -0.1149
 D0T  C24  C  CH2   0  -0.345  -2.3690   3.4210   0.7893
 D0T  C25  C  CH2   0  -0.349  -0.0249   3.2161   1.0366
 D0T  C26  C  CH3   0  -0.519  -0.9838   2.9528  -1.1413
 D0T  C28  C  CH2   0  -0.320  -3.6314  -1.7541   1.0381
 D0T  C29  C  CH2   0  -0.460   5.7956  -1.9405   0.0115
 D0T  N1   N  NH1   0  -0.619  -3.8979  -0.5182   0.3202
 D0T  N2   N  NT    0  -0.405  -1.1775   2.7575   0.2803
 D0T  O1   O  O     0  -0.430  -0.6379  -0.4684   0.2869
 D0T  O2   O  OH1   0  -0.596   9.0169  -1.6244  -1.7666
 D0T  O3   O  O     0  -0.536  -3.3341   0.8294   2.0255
 D0T  O4   O  OH1   0  -0.624  -0.6715   0.5792   2.2670
 D0T  O5   O  O     0  -0.444   8.3681  -3.0834  -0.2111
 D0T  O6   O  O2    0  -0.471   2.1955  -1.1243   0.7189
 D0T  O7   O  O2    0  -0.487   4.6436   0.1413   0.1570
 D0T  H1   H  HCR6  0   0.265  -6.9394   2.5095  -1.9356
 D0T  H2   H  HCR6  0   0.264  -5.8063   4.7221  -2.0120
 D0T  H3   H  HCR6  0   0.265  -5.9708   0.6999  -0.6129
 D0T  H4   H  HCR6  0   0.258  -3.7295   5.0675  -0.7496
 D0T  H5   H  HCR6  0   0.255   2.4787   4.0650   0.4630
 D0T  H6   H  HCR6  0   0.269   4.5104   2.7143   0.0958
 D0T  H7   H  HCR6  0   0.258  -4.0613  -5.8815  -2.3789
 D0T  H8   H  HCR6  0   0.257  -5.9801  -5.2525  -0.9477
 D0T  H9   H  HCR6  0   0.257  -1.9437  -4.6119  -2.2235
 D0T  H10  H  HCR6  0   0.254  -5.7773  -3.3688   0.6320
 D0T  H11  H  HCR6  0   0.262  -1.7454  -2.7254  -0.6443
 D0T  H12  H  HCH2  0   0.262   3.2420  -2.8535   0.6429
 D0T  H13  H  HCH2  0   0.241   3.8005  -1.7162   1.8837
 D0T  H14  H  HCH1  0   0.253   4.0759  -1.3593  -1.1391
 D0T  H15  H  HCH2  0   0.215  -2.2505   4.5160   0.7480
 D0T  H16  H  HCH2  0   0.259  -2.4721   3.1606   1.8433
 D0T  H17  H  HCH2  0   0.259  -0.2837   3.1876   2.0981
 D0T  H18  H  HCH2  0   0.224   0.2174   4.2672   0.8079
 D0T  H19  H  HCH3  0   0.242  -0.0837   2.4316  -1.4666
 D0T  H20  H  HCH3  0   0.241  -1.8202   2.5383  -1.7025
 D0T  H21  H  HCH3  0   0.195  -0.8778   4.0121  -1.4228
 D0T  H22  H  HCH2  0   0.289   7.0439  -0.3295  -0.7329
 D0T  H23  H  HCH2  0   0.283   6.4567  -1.4001  -1.9780
 D0T  H24  H  HCH2  0   0.262  -4.3428  -1.8573   1.8610
 D0T  H25  H  HCH2  0   0.261  -2.6327  -1.7214   1.4725
 D0T  H26  H  HCH2  0   0.249   6.1509  -1.8685   1.0424
 D0T  H27  H  HCH2  0   0.255   5.6340  -3.0003  -0.1966
 D0T  H28  H  HNH1  0   0.413  -4.1601  -0.5855  -0.6501
 D0T  H30  H  HOH1  0   0.480   9.8433  -2.1282  -1.7255
 D0T  H31  H  HOH1  0   0.491  -1.6459   0.4229   2.2671
 D0T  C14  C  C     0   0.475  -0.1520   0.2924   1.0871
 D0T  C27  C  CH2   0  -0.583   6.8319  -1.3796  -0.9498

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
 D0T  O5   C15  double    1.206  0.020  1.206
 D0T  C15  C27  single    1.503  0.020  1.503
 D0T  C15  O2   single    1.329  0.020  1.329
 D0T  C27  C29  single    1.521  0.020  1.521
 D0T  C29  C23  single    1.515  0.020  1.515
 D0T  O7   C23  single    1.424  0.020  1.424
 D0T  O7   C11  single    1.352  0.020  1.352
 D0T  C23  C21  single    1.515  0.020  1.515
 D0T  C6   C11  aromatic  1.385  0.020  1.385
 D0T  C6   C5   aromatic  1.386  0.020  1.386
 D0T  C11  C12  aromatic  1.398  0.020  1.398
 D0T  C21  O6   single    1.419  0.020  1.419
 D0T  C5   C10  aromatic  1.388  0.020  1.388
 D0T  C12  O6   single    1.350  0.020  1.350
 D0T  C12  C8   aromatic  1.392  0.020  1.392
 D0T  C18  C16  aromatic  1.390  0.020  1.390
 D0T  C18  C20  aromatic  1.388  0.020  1.388
 D0T  C26  N2   single    1.448  0.020  1.448
 D0T  C16  C17  aromatic  1.388  0.020  1.388
 D0T  C10  C8   aromatic  1.396  0.020  1.396
 D0T  C10  C25  single    1.506  0.020  1.506
 D0T  C8   C14  single    1.492  0.020  1.492
 D0T  C20  C22  aromatic  1.393  0.020  1.393
 D0T  N2   C25  single    1.453  0.020  1.453
 D0T  N2   C24  single    1.456  0.020  1.456
 D0T  C17  C19  aromatic  1.389  0.020  1.389
 D0T  C14  O1   double    1.206  0.020  1.206
 D0T  C14  O4   single    1.321  0.020  1.321
 D0T  C24  C9   single    1.509  0.020  1.509
 D0T  C22  C19  aromatic  1.391  0.020  1.391
 D0T  C22  C28  single    1.503  0.020  1.503
 D0T  O3   C13  double    1.235  0.020  1.235
 D0T  C28  N1   single    1.454  0.020  1.454
 D0T  C9   C4   aromatic  1.392  0.020  1.392
 D0T  C9   C7   aromatic  1.404  0.020  1.404
 D0T  C13  N1   single    1.333  0.020  1.333
 D0T  C13  C7   single    1.496  0.020  1.496
 D0T  C4   C2   aromatic  1.387  0.020  1.387
 D0T  C7   C3   aromatic  1.396  0.020  1.396
 D0T  C2   C1   aromatic  1.384  0.020  1.384
 D0T  C3   C1   aromatic  1.386  0.020  1.386
 D0T  C1   H1   single    0.930  0.020  1.080
 D0T  C2   H2   single    0.930  0.020  1.080
 D0T  C3   H3   single    0.930  0.020  1.080
 D0T  C4   H4   single    0.930  0.020  1.080
 D0T  C5   H5   single    0.930  0.020  1.080
 D0T  C6   H6   single    0.930  0.020  1.080
 D0T  C16  H7   single    0.930  0.020  1.080
 D0T  C17  H8   single    0.930  0.020  1.080
 D0T  C18  H9   single    0.930  0.020  1.080
 D0T  C19  H10  single    0.930  0.020  1.080
 D0T  C20  H11  single    0.930  0.020  1.080
 D0T  C21  H12  single    0.970  0.020  1.090
 D0T  C21  H13  single    0.970  0.020  1.090
 D0T  C23  H14  single    0.970  0.020  1.090
 D0T  C24  H15  single    0.970  0.020  1.090
 D0T  C24  H16  single    0.970  0.020  1.090
 D0T  C25  H17  single    0.970  0.020  1.090
 D0T  C25  H18  single    0.970  0.020  1.090
 D0T  C26  H19  single    0.970  0.020  1.090
 D0T  C26  H20  single    0.970  0.020  1.090
 D0T  C26  H21  single    0.970  0.020  1.090
 D0T  C27  H22  single    0.970  0.020  1.090
 D0T  C27  H23  single    0.970  0.020  1.090
 D0T  C28  H24  single    0.970  0.020  1.090
 D0T  C28  H25  single    0.970  0.020  1.090
 D0T  C29  H26  single    0.970  0.020  1.090
 D0T  C29  H27  single    0.970  0.020  1.090
 D0T  N1   H28  single    0.860  0.020  1.020
 D0T  O2   H30  single    0.850  0.020  0.980
 D0T  O4   H31  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
 D0T  H1   C1   C3   119.95  3.000
 D0T  H1   C1   C2   120.76  3.000
 D0T  C3   C1   C2   119.29  3.000
 D0T  H2   C2   C4   119.96  3.000
 D0T  H2   C2   C1   120.52  3.000
 D0T  C4   C2   C1   119.52  3.000
 D0T  H3   C3   C7   120.07  3.000
 D0T  H3   C3   C1   118.45  3.000
 D0T  C7   C3   C1   121.45  3.000
 D0T  H4   C4   C9   118.66  3.000
 D0T  H4   C4   C2   119.13  3.000
 D0T  C9   C4   C2   122.21  3.000
 D0T  H5   C5   C10  119.56  3.000
 D0T  H5   C5   C6   119.32  3.000
 D0T  C10  C5   C6   121.11  3.000
 D0T  H6   C6   C11  119.16  3.000
 D0T  H6   C6   C5   120.57  3.000
 D0T  C11  C6   C5   120.27  3.000
 D0T  C13  C7   C9   122.89  3.000
 D0T  C13  C7   C3   117.49  3.000
 D0T  C9   C7   C3   119.53  3.000
 D0T  C14  C8   C12  119.02  3.000
 D0T  C14  C8   C10  120.23  3.000
 D0T  C12  C8   C10  120.68  3.000
 D0T  C24  C9   C7   124.72  3.000
 D0T  C7   C9   C4   117.99  3.000
 D0T  C24  C9   C4   117.28  3.000
 D0T  C25  C10  C8   121.15  3.000
 D0T  C25  C10  C5   120.26  3.000
 D0T  C8   C10  C5   118.59  3.000
 D0T  O7   C11  C12  121.69  3.000
 D0T  C12  C11  C6   119.42  3.000
 D0T  O7   C11  C6   118.88  3.000
 D0T  O6   C12  C11  121.42  3.000
 D0T  O6   C12  C8   118.64  3.000
 D0T  C11  C12  C8   119.93  3.000
 D0T  O3   C13  N1   121.89  3.000
 D0T  N1   C13  C7   115.60  3.000
 D0T  O3   C13  C7   122.42  3.000
 D0T  O5   C15  O2   123.06  3.000
 D0T  O2   C15  C27  111.65  3.000
 D0T  O5   C15  C27  125.29  3.000
 D0T  H7   C16  C18  120.07  3.000
 D0T  H7   C16  C17  120.15  3.000
 D0T  C18  C16  C17  119.78  3.000
 D0T  H8   C17  C19  119.87  3.000
 D0T  H8   C17  C16  120.12  3.000
 D0T  C19  C17  C16  120.01  3.000
 D0T  H9   C18  C20  119.84  3.000
 D0T  H9   C18  C16  120.05  3.000
 D0T  C20  C18  C16  120.11  3.000
 D0T  H10  C19  C22  119.63  3.000
 D0T  H10  C19  C17  119.80  3.000
 D0T  C22  C19  C17  120.57  3.000
 D0T  H11  C20  C22  119.53  3.000
 D0T  H11  C20  C18  120.02  3.000
 D0T  C22  C20  C18  120.45  3.000
 D0T  H13  C21  H12  108.51  3.000
 D0T  H13  C21  O6   110.08  3.000
 D0T  H12  C21  O6   106.75  3.000
 D0T  H13  C21  C23  110.29  3.000
 D0T  H12  C21  C23  110.54  3.000
 D0T  O6   C21  C23  110.60  3.000
 D0T  C28  C22  C20  120.25  3.000
 D0T  C28  C22  C19  120.64  3.000
 D0T  C20  C22  C19  119.09  3.000
 D0T  H14  C23  O7   108.98  3.000
 D0T  H14  C23  C29  109.64  3.000
 D0T  O7   C23  C29  108.36  3.000
 D0T  H14  C23  C21  108.91  3.000
 D0T  O7   C23  C21  108.97  3.000
 D0T  C29  C23  C21  111.94  3.000
 D0T  H16  C24  H15  106.48  3.000
 D0T  H16  C24  N2   107.85  3.000
 D0T  H15  C24  N2   110.59  3.000
 D0T  H16  C24  C9   110.17  3.000
 D0T  H15  C24  C9   106.94  3.000
 D0T  N2   C24  C9   114.54  3.000
 D0T  H18  C25  H17  106.17  3.000
 D0T  H18  C25  N2   111.55  3.000
 D0T  H17  C25  N2   108.02  3.000
 D0T  H18  C25  C10  108.58  3.000
 D0T  H17  C25  C10  109.25  3.000
 D0T  N2   C25  C10  113.03  3.000
 D0T  H21  C26  H20  107.96  3.000
 D0T  H21  C26  H19  107.71  3.000
 D0T  H20  C26  H19  107.36  3.000
 D0T  H21  C26  N2   113.18  3.000
 D0T  H20  C26  N2   110.60  3.000
 D0T  H19  C26  N2   109.82  3.000
 D0T  H25  C28  H24  107.42  3.000
 D0T  H25  C28  N1   109.84  3.000
 D0T  H24  C28  N1   109.44  3.000
 D0T  H25  C28  C22  110.10  3.000
 D0T  H24  C28  C22  110.29  3.000
 D0T  N1   C28  C22  109.72  3.000
 D0T  H27  C29  H26  106.97  3.000
 D0T  H27  C29  C27  109.78  3.000
 D0T  H26  C29  C27  110.52  3.000
 D0T  H27  C29  C23  107.42  3.000
 D0T  H26  C29  C23  109.62  3.000
 D0T  C27  C29  C23  112.35  3.000
 D0T  H28  N1   C28  117.81  3.000
 D0T  H28  N1   C13  119.30  3.000
 D0T  C28  N1   C13  122.86  3.000
 D0T  C26  N2   C25  111.25  3.000
 D0T  C25  N2   C24  108.87  3.000
 D0T  C26  N2   C24  113.03  3.000
 D0T  H30  O2   C15  109.97  3.000
 D0T  H31  O4   C14  110.74  3.000
 D0T  C21  O6   C12  114.80  3.000
 D0T  C23  O7   C11  115.42  3.000
 D0T  O4   C14  O1   124.83  3.000
 D0T  O4   C14  C8   112.32  3.000
 D0T  O1   C14  C8   122.82  3.000
 D0T  H23  C27  H22  105.72  3.000
 D0T  H23  C27  C29  110.68  3.000
 D0T  H22  C27  C29  111.17  3.000
 D0T  H23  C27  C15  108.01  3.000
 D0T  H22  C27  C15  107.99  3.000
 D0T  C29  C27  C15  112.94  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
 D0T  CONST_01  C9   C4   C2   C1      0.00   0.0  0
 D0T  CONST_02  C9   C7   C3   C1      0.00   0.0  0
 D0T  CONST_03  C7   C9   C4   C2      0.00   0.0  0
 D0T  CONST_04  C7   C3   C1   C2      0.00   0.0  0
 D0T  CONST_05  C4   C9   C7   C3      0.00   0.0  0
 D0T  CONST_06  C4   C2   C1   C3      0.00   0.0  0
 D0T  CONST_07  C12  C11  C6   C5      0.00   0.0  0
 D0T  CONST_08  C12  C8   C10  C5      0.00   0.0  0
 D0T  CONST_09  C8   C12  C11  C6      0.00   0.0  0
 D0T  CONST_10  C8   C10  C5   C6      0.00   0.0  0
 D0T  CONST_11  C11  C6   C5   C10     0.00   0.0  0
 D0T  CONST_12  C11  C12  C8   C10     0.00   0.0  0
 D0T  CONST_13  C22  C20  C18  C16     0.00   0.0  0
 D0T  CONST_14  C22  C19  C17  C16     0.00   0.0  0
 D0T  CONST_15  C20  C18  C16  C17     0.00   0.0  0
 D0T  CONST_16  C20  C22  C19  C17     0.00   0.0  0
 D0T  CONST_17  C19  C17  C16  C18     0.00   0.0  0
 D0T  CONST_18  C19  C22  C20  C18     0.00   0.0  0
 D0T  CONST_19  C13  C7   C3   C1    180.00   0.0  0
 D0T  CONST_20  C24  C9   C4   C2    180.00   0.0  0
 D0T  CONST_21  C24  C9   C7   C3    180.00   0.0  0
 D0T  CONST_22  C13  C7   C9   C4    180.00   0.0  0
 D0T  CONST_23  C14  C8   C10  C5    180.00   0.0  0
 D0T  CONST_24  C25  C10  C5   C6    180.00   0.0  0
 D0T  CONST_25  C14  C8   C12  C11   180.00   0.0  0
 D0T  CONST_26  C25  C10  C8   C12   180.00   0.0  0
 D0T  CONST_27  O6   C12  C8   C14     0.00   0.0  0
 D0T  CONST_28  C28  C22  C19  C17   180.00   0.0  0
 D0T  CONST_29  C28  C22  C20  C18   180.00   0.0  0
 D0T  CONST_30  H4   C4   C2   C1    180.00   0.0  0
 D0T  CONST_31  H3   C3   C1   C2    180.00   0.0  0
 D0T  CONST_32  H2   C2   C1   C3    180.00   0.0  0
 D0T  CONST_33  H1   C1   C2   C4    180.00   0.0  0
 D0T  CONST_34  H5   C5   C10  C8    180.00   0.0  0
 D0T  CONST_35  H6   C6   C5   C10   180.00   0.0  0
 D0T  CONST_36  H11  C20  C18  C16   180.00   0.0  0
 D0T  CONST_37  H10  C19  C17  C16   180.00   0.0  0
 D0T  CONST_38  H9   C18  C16  C17   180.00   0.0  0
 D0T  CONST_39  H8   C17  C16  C18   180.00   0.0  0
 D0T  CONST_40  H7   C16  C17  C19   180.00   0.0  0
 D0T  CONST_41  C28  N1   C13  C7    180.00   0.0  0
 D0T  CONST_42  H28  N1   C13  C7      0.00   0.0  0
 D0T  CONST_44  O3   C13  N1   C28     0.00   0.0  0
 D0T  CONST_45  H30  O2   C15  C27   180.00   0.0  0
 D0T  Var_01    C23  C21  O6   C12   -45.03  30.0  1
 D0T  Var_02    O3   C13  C7   C3   -136.70  30.0  2
 D0T  Var_03    N2   C24  C9   C4   -110.89  30.0  1
 D0T  Var_04    N2   C25  C10  C5    132.17  30.0  2
 D0T  Var_05    O1   C14  C8   C10   118.49  30.0  2
 D0T  Var_06    N1   C28  C22  C19   -95.33  30.0  2
 D0T  Var_07    C26  N2   C24  C9     52.92  30.0  2
 D0T  Var_08    C22  C28  N1   C13  -175.13  30.0  1
 D0T  Var_09    C23  C29  C27  C15  -175.37  30.0  3
 D0T  Var_10    O5   C15  C27  C29    -0.13  30.0  2
 D0T  Var_11    H19  C26  N2   C24  -179.70  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
 D0T  chir_01  C23  C29  O7  C21  positiv

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
 D0T  plan-1  C1   0.020
 D0T  plan-1  C2   0.020
 D0T  plan-1  C3   0.020
 D0T  plan-1  C4   0.020
 D0T  plan-1  C7   0.020
 D0T  plan-1  C9   0.020
 D0T  plan-1  C13  0.020
 D0T  plan-1  C24  0.020
 D0T  plan-1  H1   0.020
 D0T  plan-1  H2   0.020
 D0T  plan-1  H3   0.020
 D0T  plan-1  H4   0.020
 D0T  plan-2  C16  0.020
 D0T  plan-2  C17  0.020
 D0T  plan-2  C18  0.020
 D0T  plan-2  C19  0.020
 D0T  plan-2  C20  0.020
 D0T  plan-2  C22  0.020
 D0T  plan-2  C28  0.020
 D0T  plan-2  H7   0.020
 D0T  plan-2  H8   0.020
 D0T  plan-2  H9   0.020
 D0T  plan-2  H10  0.020
 D0T  plan-2  H11  0.020
 D0T  plan-3  C5   0.020
 D0T  plan-3  C6   0.020
 D0T  plan-3  C8   0.020
 D0T  plan-3  C10  0.020
 D0T  plan-3  C11  0.020
 D0T  plan-3  C12  0.020
 D0T  plan-3  C25  0.020
 D0T  plan-3  O6   0.020
 D0T  plan-3  O7   0.020
 D0T  plan-3  H5   0.020
 D0T  plan-3  H6   0.020
 D0T  plan-3  C14  0.020
 D0T  plan-4  C7   0.020
 D0T  plan-4  C13  0.020
 D0T  plan-4  C28  0.020
 D0T  plan-4  N1   0.020
 D0T  plan-4  O3   0.020
 D0T  plan-4  H28  0.020
 D0T  plan-5  C15  0.020
 D0T  plan-5  O2   0.020
 D0T  plan-5  O5   0.020
 D0T  plan-5  H30  0.020
 D0T  plan-5  C27  0.020
 D0T  plan-6  C8   0.020
 D0T  plan-6  O1   0.020
 D0T  plan-6  O4   0.020
 D0T  plan-6  H31  0.020
 D0T  plan-6  C14  0.020

