# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 13:11:35 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  66  38  .  2021-08-08  2022-09-22
;
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  -0.259  -5.5871   2.7804  -2.2038
 D0T  C2   C  CR16   0  -0.246  -4.8962   3.9803  -2.1571
 D0T  C3   C  CR16   0  -0.261  -5.2917   1.7859  -1.2809
 D0T  C4   C  CR16   0  -0.298  -3.9067   4.1669  -1.2003
 D0T  C5   C  CR16   0  -0.320   2.1383   2.6750   1.0663
 D0T  C6   C  CR16   0  -0.373   3.3536   2.0790   0.7739
 D0T  C7   C  CR6    0  -0.079  -4.3135   1.9803  -0.3095
 D0T  C8   C  CR6    0  -0.158   1.0081   0.5612   0.8787
 D0T  C9   C  CR6    0   0.109  -3.5982   3.1821  -0.2686
 D0T  C10  C  CR6    0   0.033   0.9600   1.9351   1.1211
 D0T  C11  C  CR6    0   0.298   3.4080   0.7139   0.5330
 D0T  C12  C  CR6    0   0.300   2.2324  -0.0383   0.5920
 D0T  C13  C  C      0   0.505  -4.1581   0.9282   0.7478
 D0T  C15  C  C      0   0.416   8.3657  -1.6260  -1.1442
 D0T  C16  C  CR16   0  -0.266  -4.3890  -5.0660  -1.0865
 D0T  C17  C  CR16   0  -0.244  -5.4334  -4.5366  -0.3396
 D0T  C18  C  CR16   0  -0.245  -3.1562  -4.4253  -1.0967
 D0T  C19  C  CR16   0  -0.304  -5.2425  -3.3720   0.3929
 D0T  C20  C  CR16   0  -0.304  -2.9661  -3.2633  -0.3604
 D0T  C21  C  CH2    0  -0.183   3.5400  -1.9708   0.4688
 D0T  C22  C  CR6    0   0.052  -4.0089  -2.7273   0.3932
 D0T  C23  C  CH1    0  -0.012   4.5508  -1.1569  -0.3125
 D0T  C24  C  CH2    0  -0.369  -2.4603   3.3970   0.6938
 D0T  C25  C  CH2    0  -0.329  -0.3332   2.6415   1.4281
 D0T  C26  C  CH3    0  -0.519  -0.7268   3.0389  -0.9188
 D0T  C28  C  CH2    0  -0.343  -3.8056  -1.4553   1.1700
 D0T  C29  C  CH2    0  -0.445   5.9380  -1.7643  -0.2676
 D0T  N1   N  NH1    0  -0.608  -3.9421  -0.3100   0.2883
 D0T  N2   N  NT     0  -0.373  -1.2961   2.6042   0.3371
 D0T  O1   O  O      0  -0.582  -0.6131  -0.8039  -0.1409
 D0T  O2   O  OC    -1  -0.631   9.2237  -0.9832  -1.7849
 D0T  O3   O  O      0  -0.500  -4.3285   1.1906   1.9319
 D0T  O4   O  OC    -1  -0.603  -0.6865  -0.5213   2.0804
 D0T  O5   O  O      0  -0.607   8.5397  -2.7154  -0.5641
 D0T  O6   O  O2     0  -0.478   2.2538  -1.3834   0.3959
 D0T  O7   O  O2     0  -0.490   4.6078   0.1539   0.2447
 D0T  H1   H  HCR6   0   0.258  -6.3568   2.6186  -2.9468
 D0T  H2   H  HCR6   0   0.257  -5.1182   4.7676  -2.8658
 D0T  H3   H  HCR6   0   0.259  -5.8458   0.8555  -1.3036
 D0T  H4   H  HCR6   0   0.253  -3.3517   5.0976  -1.1814
 D0T  H5   H  HCR6   0   0.239   2.1032   3.7439   1.2402
 D0T  H6   H  HCR6   0   0.253   4.2629   2.6655   0.7294
 D0T  H7   H  HCR6   0   0.253  -4.5347  -5.9745  -1.6567
 D0T  H8   H  HCR6   0   0.253  -6.3971  -5.0297  -0.3282
 D0T  H9   H  HCR6   0   0.252  -2.3398  -4.8338  -1.6789
 D0T  H10  H  HCR6   0   0.247  -6.0595  -2.9617   0.9753
 D0T  H11  H  HCR6   0   0.278  -2.0084  -2.7538  -0.3673
 D0T  H12  H  HCH2   0   0.250   3.4527  -2.9731   0.0504
 D0T  H13  H  HCH2   0   0.227   3.8609  -2.0622   1.5141
 D0T  H14  H  HCH1   0   0.233   4.2131  -1.0832  -1.3564
 D0T  H15  H  HCH2   0   0.208  -2.2217   4.4747   0.7251
 D0T  H16  H  HCH2   0   0.252  -2.7680   3.1175   1.7022
 D0T  H17  H  HCH2   0   0.240  -0.8108   2.1858   2.2992
 D0T  H18  H  HCH2   0   0.197  -0.0907   3.6825   1.7053
 D0T  H19  H  HCH3   0   0.243   0.1068   2.3989  -1.2016
 D0T  H20  H  HCH3   0   0.237  -1.4700   2.9714  -1.7127
 D0T  H21  H  HCH3   0   0.180  -0.3602   4.0785  -0.8930
 D0T  H22  H  HCH2   0   0.230   7.0726   0.0258  -0.6904
 D0T  H23  H  HCH2   0   0.223   6.6010  -0.8658  -2.1073
 D0T  H24  H  HCH2   0   0.244  -4.5604  -1.3774   1.9532
 D0T  H25  H  HCH2   0   0.272  -2.8218  -1.4375   1.6432
 D0T  H26  H  HCH2   0   0.222   6.2599  -1.8551   0.7740
 D0T  H27  H  HCH2   0   0.228   5.8584  -2.7835  -0.6534
 D0T  H28  H  HNH1   0   0.399  -3.5801  -0.4072  -0.6469
 D0T  C27  C  CH2    0  -0.587   6.9646  -0.9905  -1.0803
 D0T  C14  C  C      0   0.415  -0.2272  -0.3306   0.9394

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  deloc     1.246  0.020  1.246
 D0T  C15  C27  single    1.540  0.020  1.540
 D0T  C15  O2   deloc     1.249  0.020  1.249
 D0T  C27  C29  single    1.521  0.020  1.521
 D0T  C29  C23  single    1.515  0.020  1.515
 D0T  O7   C23  single    1.425  0.020  1.425
 D0T  O7   C11  single    1.355  0.020  1.355
 D0T  C23  C21  single    1.515  0.020  1.515
 D0T  C6   C11  aromatic  1.387  0.020  1.387
 D0T  C6   C5   aromatic  1.385  0.020  1.385
 D0T  C11  C12  aromatic  1.397  0.020  1.397
 D0T  C21  O6   single    1.416  0.020  1.416
 D0T  C5   C10  aromatic  1.392  0.020  1.392
 D0T  C12  O6   single    1.360  0.020  1.360
 D0T  C12  C8   aromatic  1.393  0.020  1.393
 D0T  C18  C16  aromatic  1.389  0.020  1.389
 D0T  C18  C20  aromatic  1.389  0.020  1.389
 D0T  C26  N2   single    1.446  0.020  1.446
 D0T  C16  C17  aromatic  1.389  0.020  1.389
 D0T  C10  C8   aromatic  1.396  0.020  1.396
 D0T  C10  C25  single    1.505  0.020  1.505
 D0T  C8   C14  single    1.525  0.020  1.525
 D0T  C20  C22  aromatic  1.394  0.020  1.394
 D0T  N2   C25  single    1.456  0.020  1.456
 D0T  N2   C24  single    1.453  0.020  1.453
 D0T  C17  C19  aromatic  1.389  0.020  1.389
 D0T  C14  O1   deloc     1.241  0.020  1.241
 D0T  C14  O4   deloc     1.245  0.020  1.245
 D0T  C24  C9   single    1.506  0.020  1.506
 D0T  C22  C19  aromatic  1.392  0.020  1.392
 D0T  C22  C28  single    1.504  0.020  1.504
 D0T  O3   C13  double    1.225  0.020  1.225
 D0T  C28  N1   single    1.452  0.020  1.452
 D0T  C9   C4   aromatic  1.390  0.020  1.390
 D0T  C9   C7   aromatic  1.399  0.020  1.399
 D0T  C13  N1   single    1.338  0.020  1.338
 D0T  C13  C7   single    1.500  0.020  1.500
 D0T  C4   C2   aromatic  1.389  0.020  1.389
 D0T  C7   C3   aromatic  1.392  0.020  1.392
 D0T  C2   C1   aromatic  1.385  0.020  1.385
 D0T  C3   C1   aromatic  1.389  0.020  1.389
 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

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   120.04  3.000
 D0T  H1   C1   C2   120.49  3.000
 D0T  C3   C1   C2   119.46  3.000
 D0T  H2   C2   C4   119.96  3.000
 D0T  H2   C2   C1   120.38  3.000
 D0T  C4   C2   C1   119.66  3.000
 D0T  H3   C3   C7   119.61  3.000
 D0T  H3   C3   C1   119.50  3.000
 D0T  C7   C3   C1   120.88  3.000
 D0T  H4   C4   C9   118.88  3.000
 D0T  H4   C4   C2   119.49  3.000
 D0T  C9   C4   C2   121.63  3.000
 D0T  H5   C5   C10  119.37  3.000
 D0T  H5   C5   C6   119.14  3.000
 D0T  C10  C5   C6   121.48  3.000
 D0T  H6   C6   C11  119.52  3.000
 D0T  H6   C6   C5   120.83  3.000
 D0T  C11  C6   C5   119.64  3.000
 D0T  C13  C7   C9   121.94  3.000
 D0T  C13  C7   C3   117.83  3.000
 D0T  C9   C7   C3   119.96  3.000
 D0T  C14  C8   C12  117.94  3.000
 D0T  C14  C8   C10  122.74  3.000
 D0T  C12  C8   C10  119.31  3.000
 D0T  C24  C9   C7   121.84  3.000
 D0T  C7   C9   C4   118.39  3.000
 D0T  C24  C9   C4   119.66  3.000
 D0T  C25  C10  C8   121.80  3.000
 D0T  C25  C10  C5   119.06  3.000
 D0T  C8   C10  C5   119.14  3.000
 D0T  O7   C11  C12  122.11  3.000
 D0T  C12  C11  C6   119.31  3.000
 D0T  O7   C11  C6   118.58  3.000
 D0T  O6   C12  C11  120.90  3.000
 D0T  O6   C12  C8   117.99  3.000
 D0T  C11  C12  C8   121.10  3.000
 D0T  O3   C13  N1   123.55  3.000
 D0T  N1   C13  C7   115.07  3.000
 D0T  O3   C13  C7   121.12  3.000
 D0T  O5   C15  O2   126.35  3.000
 D0T  O2   C15  C27  115.72  3.000
 D0T  O5   C15  C27  117.93  3.000
 D0T  H7   C16  C18  120.17  3.000
 D0T  H7   C16  C17  120.14  3.000
 D0T  C18  C16  C17  119.69  3.000
 D0T  H8   C17  C19  119.92  3.000
 D0T  H8   C17  C16  120.09  3.000
 D0T  C19  C17  C16  119.99  3.000
 D0T  H9   C18  C20  119.84  3.000
 D0T  H9   C18  C16  119.93  3.000
 D0T  C20  C18  C16  120.23  3.000
 D0T  H10  C19  C22  119.51  3.000
 D0T  H10  C19  C17  119.80  3.000
 D0T  C22  C19  C17  120.69  3.000
 D0T  H11  C20  C22  118.90  3.000
 D0T  H11  C20  C18  120.70  3.000
 D0T  C22  C20  C18  120.40  3.000
 D0T  H13  C21  H12  108.21  3.000
 D0T  H13  C21  O6   110.45  3.000
 D0T  H12  C21  O6   106.80  3.000
 D0T  H13  C21  C23  109.93  3.000
 D0T  H12  C21  C23  110.47  3.000
 D0T  O6   C21  C23  110.90  3.000
 D0T  C28  C22  C20  120.22  3.000
 D0T  C28  C22  C19  120.77  3.000
 D0T  C20  C22  C19  119.00  3.000
 D0T  H14  C23  O7   108.77  3.000
 D0T  H14  C23  C29  109.64  3.000
 D0T  O7   C23  C29  108.69  3.000
 D0T  H14  C23  C21  108.70  3.000
 D0T  O7   C23  C21  108.61  3.000
 D0T  C29  C23  C21  112.35  3.000
 D0T  H16  C24  H15  106.54  3.000
 D0T  H16  C24  N2   108.25  3.000
 D0T  H15  C24  N2   111.49  3.000
 D0T  H16  C24  C9   109.95  3.000
 D0T  H15  C24  C9   108.71  3.000
 D0T  N2   C24  C9   111.76  3.000
 D0T  H18  C25  H17  106.80  3.000
 D0T  H18  C25  N2   110.95  3.000
 D0T  H17  C25  N2   107.31  3.000
 D0T  H18  C25  C10  107.75  3.000
 D0T  H17  C25  C10  110.02  3.000
 D0T  N2   C25  C10  113.79  3.000
 D0T  H21  C26  H20  107.60  3.000
 D0T  H21  C26  H19  107.81  3.000
 D0T  H20  C26  H19  107.25  3.000
 D0T  H21  C26  N2   113.21  3.000
 D0T  H20  C26  N2   110.23  3.000
 D0T  H19  C26  N2   110.52  3.000
 D0T  H25  C28  H24  108.13  3.000
 D0T  H25  C28  N1   109.58  3.000
 D0T  H24  C28  N1   108.35  3.000
 D0T  H25  C28  C22  111.06  3.000
 D0T  H24  C28  C22  109.74  3.000
 D0T  N1   C28  C22  109.92  3.000
 D0T  H27  C29  H26  106.28  3.000
 D0T  H27  C29  C27  109.58  3.000
 D0T  H26  C29  C27  110.63  3.000
 D0T  H27  C29  C23  107.26  3.000
 D0T  H26  C29  C23  109.33  3.000
 D0T  C27  C29  C23  113.46  3.000
 D0T  H28  N1   C28  116.99  3.000
 D0T  H28  N1   C13  117.77  3.000
 D0T  C28  N1   C13  122.45  3.000
 D0T  C26  N2   C25  112.51  3.000
 D0T  C25  N2   C24  109.39  3.000
 D0T  C26  N2   C24  111.39  3.000
 D0T  C21  O6   C12  114.67  3.000
 D0T  C23  O7   C11  115.33  3.000
 D0T  H23  C27  H22  105.12  3.000
 D0T  H23  C27  C29  109.55  3.000
 D0T  H22  C27  C29  110.42  3.000
 D0T  H23  C27  C15  108.05  3.000
 D0T  H22  C27  C15  107.96  3.000
 D0T  C29  C27  C15  115.23  3.000
 D0T  O4   C14  O1   128.67  3.000
 D0T  O4   C14  C8   115.16  3.000
 D0T  O1   C14  C8   116.13  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_43  O3   C13  N1   C28     0.00   0.0  0
 D0T  Var_01    C23  C21  O6   C12   -45.45  30.0  1
 D0T  Var_02    O3   C13  C7   C3   -118.86  30.0  2
 D0T  Var_03    N2   C24  C9   C4   -105.55  30.0  2
 D0T  Var_04    N2   C25  C10  C5    115.79  30.0  2
 D0T  Var_05    O1   C14  C8   C10   111.57  30.0  2
 D0T  Var_06    N1   C28  C22  C19   -97.66  30.0  2
 D0T  Var_07    C26  N2   C24  C9     66.13  30.0  2
 D0T  Var_08    C22  C28  N1   C13   162.12  30.0  1
 D0T  Var_09    C23  C29  C27  C15  -175.89  30.0  3
 D0T  Var_10    O5   C15  C27  C29     1.55  30.0  2
 D0T  Var_11    H19  C26  N2   C24  -176.63  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  C27  0.020
 D0T  plan-6  C8   0.020
 D0T  plan-6  O1   0.020
 D0T  plan-6  O4   0.020
 D0T  plan-6  C14  0.020

