# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:11:43 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
#
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
 EDK  EDK  '(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid'  ligand  66  37  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EDK
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
 EDK  O3   O  OH1   0  -0.589  -3.6570  -4.1966   0.0520
 EDK  C4   C  CR16  0  -0.372   0.7712   0.5159   2.0521
 EDK  C5   C  CR16  0  -0.305  -0.4394  -0.1653   1.9823
 EDK  C6   C  CR6   0   0.127  -0.5157  -1.4755   1.5316
 EDK  N1   N  NH1   0  -0.690  -2.2884  -0.9607  -0.6449
 EDK  C7   C  CH2   0  -0.569  -1.8368  -2.1788   1.4064
 EDK  C8   C  CH1   0  -0.187  -2.3112  -2.2673  -0.0600
 EDK  N2   N  N     0  -0.481   5.7968   0.3564  -1.2823
 EDK  C9   C  CR6   0   0.377  -2.7271  -0.6808  -1.9085
 EDK  C10  C  CR6   0  -0.122  -2.9309   0.6483  -2.3521
 EDK  C11  C  CR16  0  -0.269  -3.3002   0.8791  -3.6804
 EDK  C12  C  CR16  0  -0.284  -3.5127  -0.1533  -4.5717
 EDK  C13  C  CR16  0  -0.239  -3.3089  -1.4579  -4.1344
 EDK  C14  C  CR16  0  -0.346  -2.9169  -1.7188  -2.8368
 EDK  C15  C  C     0   0.369  -2.6914   1.8602  -1.5224
 EDK  C22  C  C     0   0.531  -3.7099  -2.8763  -0.0561
 EDK  O2   O  O     0  -0.415  -4.7297  -2.2414  -0.1049
 EDK  C16  C  CR6   0  -0.116  -3.1515   1.9144  -0.1066
 EDK  C21  C  CR16  0  -0.259  -4.2816   1.2142   0.3163
 EDK  C20  C  CR16  0  -0.236  -4.7122   1.3139   1.6307
 EDK  C19  C  CR16  0  -0.246  -4.0112   2.1032   2.5332
 EDK  C18  C  CR16  0  -0.249  -2.8857   2.8054   2.1176
 EDK  C17  C  CR16  0  -0.256  -2.4631   2.7210   0.8011
 EDK  O1   O  O     0  -0.389  -2.1497   2.8334  -2.0109
 EDK  C23  C  CR16  0  -0.286   0.6711  -2.1085   1.1597
 EDK  C24  C  CR16  0  -0.330   1.8841  -1.4516   1.2261
 EDK  C3   C  CR6   0   0.383   1.9434  -0.1273   1.6686
 EDK  O    O  O2    0  -0.463   3.1653   0.4350   1.6999
 EDK  C2   C  CH2   0  -0.182   3.2803   1.8267   1.9169
 EDK  C1   C  CH2   0  -0.372   4.7209   2.2203   1.6403
 EDK  N    N  NT    0  -0.477   5.1641   1.8827   0.3083
 EDK  C    C  CH3   0  -0.525   4.6142   2.6800  -0.7680
 EDK  C25  C  CR6   0   0.538   5.7144   0.6653   0.0120
 EDK  C29  C  CR16  0  -0.378   6.2178  -0.2131   0.9980
 EDK  C28  C  CR16  0  -0.159   6.8095  -1.3879   0.5977
 EDK  C27  C  CR16  0  -0.368   6.9017  -1.7009  -0.7585
 EDK  C26  C  CR16  0  -0.069   6.3741  -0.7851  -1.6443
 EDK  H1   H  HOH1  0   0.485  -4.5510  -4.5657   0.1160
 EDK  H3   H  HCR6  0   0.252  -1.3403   0.3505   2.2978
 EDK  H4   H  HNH1  0   0.400  -2.2825  -0.2024   0.0137
 EDK  H5   H  HCH2  0   0.288  -1.7710  -3.1912   1.8067
 EDK  H6   H  HCH2  0   0.270  -2.5944  -1.6521   1.9939
 EDK  H7   H  HCH1  0   0.290  -1.6335  -2.9398  -0.5969
 EDK  H8   H  HCR6  0   0.261  -3.4456   1.9011  -4.0063
 EDK  H9   H  HCR6  0   0.253  -3.8240   0.0514  -5.5866
 EDK  H10  H  HCR6  0   0.263  -3.4513  -2.2880  -4.8144
 EDK  H11  H  HCR6  0   0.272  -2.7397  -2.7467  -2.5504
 EDK  H12  H  HCR6  0   0.271  -4.8270   0.5904  -0.3795
 EDK  H13  H  HCR6  0   0.267  -5.5935   0.7747   1.9510
 EDK  H14  H  HCR6  0   0.269  -4.3403   2.1705   3.5619
 EDK  H15  H  HCR6  0   0.267  -2.3369   3.4173   2.8210
 EDK  H16  H  HCR6  0   0.267  -1.5821   3.2631   0.4829
 EDK  H17  H  HCR6  0   0.253   0.6449  -3.1333   0.8071
 EDK  H18  H  HCR6  0   0.260   2.7984  -1.9533   0.9341
 EDK  H19  H  HCH2  0   0.228   2.6036   2.3756   1.2524
 EDK  H20  H  HCH2  0   0.237   3.0200   2.0942   2.9472
 EDK  H21  H  HCH2  0   0.270   4.7984   3.3016   1.7722
 EDK  H22  H  HCH2  0   0.265   5.3815   1.7843   2.3873
 EDK  H23  H  HCH3  0   0.247   5.3355   2.8021  -1.5727
 EDK  H24  H  HCH3  0   0.225   3.7049   2.2504  -1.1992
 EDK  H25  H  HCH3  0   0.240   4.3708   3.6668  -0.3778
 EDK  H26  H  HCR6  0   0.261   6.1478   0.0099   2.0517
 EDK  H27  H  HCR6  0   0.262   7.2001  -2.0667   1.3455
 EDK  H28  H  HCR6  0   0.254   7.3569  -2.6172  -1.1059
 EDK  H29  H  HCR6  0   0.249   6.4101  -0.9758  -2.7125
 EDK  H2   H  HCR6  0   0.276   0.7787   1.5353   2.4143

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
 EDK  C2   C1   single    1.519  0.020  1.519
 EDK  C2   O    single    1.413  0.020  1.413
 EDK  C24  C23  aromatic  1.381  0.020  1.381
 EDK  C24  C3   aromatic  1.398  0.020  1.398
 EDK  C1   N    single    1.444  0.020  1.444
 EDK  C23  C6   aromatic  1.396  0.020  1.396
 EDK  O    C3   single    1.345  0.020  1.345
 EDK  C3   C4   aromatic  1.391  0.020  1.391
 EDK  C6   C7   single    1.502  0.020  1.502
 EDK  C6   C5   aromatic  1.388  0.020  1.388
 EDK  C4   C5   aromatic  1.391  0.020  1.391
 EDK  C7   C8   single    1.544  0.020  1.544
 EDK  N    C    single    1.448  0.020  1.448
 EDK  N    C25  single    1.368  0.020  1.368
 EDK  N2   C25  aromatic  1.333  0.020  1.333
 EDK  N2   C26  aromatic  1.329  0.020  1.329
 EDK  O2   C22  double    1.202  0.020  1.202
 EDK  C25  C29  aromatic  1.413  0.020  1.413
 EDK  C26  C27  aromatic  1.379  0.020  1.379
 EDK  C8   C22  single    1.526  0.020  1.526
 EDK  C8   N1   single    1.432  0.020  1.432
 EDK  C22  O3   single    1.326  0.020  1.326
 EDK  N1   C9   single    1.367  0.020  1.367
 EDK  C29  C28  aromatic  1.375  0.020  1.375
 EDK  C27  C28  aromatic  1.395  0.020  1.395
 EDK  O1   C15  double    1.216  0.020  1.216
 EDK  C9   C14  aromatic  1.405  0.020  1.405
 EDK  C9   C10  aromatic  1.416  0.020  1.416
 EDK  C14  C13  aromatic  1.380  0.020  1.380
 EDK  C15  C10  single    1.488  0.020  1.488
 EDK  C15  C16  single    1.490  0.020  1.490
 EDK  C10  C11  aromatic  1.398  0.020  1.398
 EDK  C21  C16  aromatic  1.395  0.020  1.395
 EDK  C21  C20  aromatic  1.387  0.020  1.387
 EDK  C13  C12  aromatic  1.391  0.020  1.391
 EDK  C16  C17  aromatic  1.396  0.020  1.396
 EDK  C20  C19  aromatic  1.389  0.020  1.389
 EDK  C11  C12  aromatic  1.380  0.020  1.380
 EDK  C17  C18  aromatic  1.385  0.020  1.385
 EDK  C19  C18  aromatic  1.390  0.020  1.390
 EDK  O3   H1   single    0.850  0.020  0.980
 EDK  C4   H2   single    0.930  0.020  1.080
 EDK  C5   H3   single    0.930  0.020  1.080
 EDK  N1   H4   single    0.890  0.020  1.040
 EDK  C7   H5   single    0.970  0.020  1.090
 EDK  C7   H6   single    0.970  0.020  1.090
 EDK  C8   H7   single    0.970  0.020  1.090
 EDK  C11  H8   single    0.930  0.020  1.080
 EDK  C12  H9   single    0.930  0.020  1.080
 EDK  C13  H10  single    0.930  0.020  1.080
 EDK  C14  H11  single    0.930  0.020  1.080
 EDK  C21  H12  single    0.930  0.020  1.080
 EDK  C20  H13  single    0.930  0.020  1.080
 EDK  C19  H14  single    0.930  0.020  1.080
 EDK  C18  H15  single    0.930  0.020  1.080
 EDK  C17  H16  single    0.930  0.020  1.080
 EDK  C23  H17  single    0.930  0.020  1.080
 EDK  C24  H18  single    0.930  0.020  1.080
 EDK  C2   H19  single    0.970  0.020  1.090
 EDK  C2   H20  single    0.970  0.020  1.090
 EDK  C1   H21  single    0.970  0.020  1.090
 EDK  C1   H22  single    0.970  0.020  1.090
 EDK  C    H23  single    0.970  0.020  1.090
 EDK  C    H24  single    0.970  0.020  1.090
 EDK  C    H25  single    0.970  0.020  1.090
 EDK  C29  H26  single    0.930  0.020  1.080
 EDK  C28  H27  single    0.930  0.020  1.080
 EDK  C27  H28  single    0.930  0.020  1.080
 EDK  C26  H29  single    0.930  0.020  1.080

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
 EDK  H1   O3   C22  110.35  3.000
 EDK  H2   C4   C3   121.47  3.000
 EDK  H2   C4   C5   118.97  3.000
 EDK  C3   C4   C5   119.55  3.000
 EDK  H3   C5   C6   119.85  3.000
 EDK  H3   C5   C4   118.37  3.000
 EDK  C6   C5   C4   121.77  3.000
 EDK  C23  C6   C7   120.89  3.000
 EDK  C7   C6   C5   121.17  3.000
 EDK  C23  C6   C5   117.91  3.000
 EDK  H4   N1   C9   116.97  3.000
 EDK  H4   N1   C8   114.91  3.000
 EDK  C9   N1   C8   124.03  3.000
 EDK  H6   C7   H5   106.96  3.000
 EDK  H6   C7   C8   108.96  3.000
 EDK  H5   C7   C8   108.30  3.000
 EDK  H6   C7   C6   109.81  3.000
 EDK  H5   C7   C6   110.55  3.000
 EDK  C8   C7   C6   112.11  3.000
 EDK  H7   C8   C22  108.87  3.000
 EDK  H7   C8   C7   108.10  3.000
 EDK  C22  C8   C7   107.59  3.000
 EDK  H7   C8   N1   110.50  3.000
 EDK  C22  C8   N1   112.33  3.000
 EDK  C7   C8   N1   109.32  3.000
 EDK  C26  N2   C25  119.35  3.000
 EDK  C14  C9   C10  117.83  3.000
 EDK  C10  C9   N1   121.89  3.000
 EDK  C14  C9   N1   120.19  3.000
 EDK  C15  C10  C11  115.97  3.000
 EDK  C11  C10  C9   119.39  3.000
 EDK  C15  C10  C9   124.51  3.000
 EDK  H8   C11  C12  119.41  3.000
 EDK  H8   C11  C10  118.52  3.000
 EDK  C12  C11  C10  122.06  3.000
 EDK  H9   C12  C13  121.00  3.000
 EDK  H9   C12  C11  120.59  3.000
 EDK  C13  C12  C11  118.42  3.000
 EDK  H10  C13  C14  118.88  3.000
 EDK  H10  C13  C12  120.16  3.000
 EDK  C14  C13  C12  120.96  3.000
 EDK  H11  C14  C13  118.36  3.000
 EDK  H11  C14  C9   120.32  3.000
 EDK  C13  C14  C9   121.31  3.000
 EDK  O1   C15  C16  119.35  3.000
 EDK  C16  C15  C10  120.66  3.000
 EDK  O1   C15  C10  119.96  3.000
 EDK  O2   C22  C8   124.53  3.000
 EDK  C8   C22  O3   111.17  3.000
 EDK  O2   C22  O3   124.27  3.000
 EDK  C17  C16  C21  119.50  3.000
 EDK  C17  C16  C15  119.13  3.000
 EDK  C21  C16  C15  121.33  3.000
 EDK  H12  C21  C20  119.64  3.000
 EDK  H12  C21  C16  120.18  3.000
 EDK  C20  C21  C16  120.18  3.000
 EDK  H13  C20  C19  120.14  3.000
 EDK  H13  C20  C21  119.86  3.000
 EDK  C19  C20  C21  120.00  3.000
 EDK  H14  C19  C18  119.93  3.000
 EDK  H14  C19  C20  119.97  3.000
 EDK  C18  C19  C20  120.10  3.000
 EDK  H15  C18  C17  119.85  3.000
 EDK  H15  C18  C19  120.13  3.000
 EDK  C17  C18  C19  120.02  3.000
 EDK  H16  C17  C18  119.82  3.000
 EDK  H16  C17  C16  119.98  3.000
 EDK  C18  C17  C16  120.18  3.000
 EDK  H17  C23  C24  119.11  3.000
 EDK  H17  C23  C6   119.67  3.000
 EDK  C24  C23  C6   121.22  3.000
 EDK  H18  C24  C3   119.24  3.000
 EDK  H18  C24  C23  120.54  3.000
 EDK  C3   C24  C23  120.21  3.000
 EDK  O    C3   C24  116.23  3.000
 EDK  O    C3   C4   124.45  3.000
 EDK  C24  C3   C4   119.32  3.000
 EDK  C2   O    C3   119.27  3.000
 EDK  H20  C2   H19  107.53  3.000
 EDK  H20  C2   C1   109.47  3.000
 EDK  H19  C2   C1   110.21  3.000
 EDK  H20  C2   O    111.44  3.000
 EDK  H19  C2   O    110.48  3.000
 EDK  C1   C2   O    107.72  3.000
 EDK  H22  C1   H21  105.70  3.000
 EDK  H22  C1   N    110.69  3.000
 EDK  H21  C1   N    108.74  3.000
 EDK  H22  C1   C2   110.30  3.000
 EDK  H21  C1   C2   107.57  3.000
 EDK  N    C1   C2   113.49  3.000
 EDK  C25  N    C    118.79  3.000
 EDK  C25  N    C1   122.09  3.000
 EDK  C    N    C1   116.13  3.000
 EDK  H25  C    H24  108.14  3.000
 EDK  H25  C    H23  108.17  3.000
 EDK  H24  C    H23  107.68  3.000
 EDK  H25  C    N    108.52  3.000
 EDK  H24  C    N    113.10  3.000
 EDK  H23  C    N    111.10  3.000
 EDK  C29  C25  N    123.03  3.000
 EDK  C29  C25  N2   120.75  3.000
 EDK  N    C25  N2   116.18  3.000
 EDK  H26  C29  C28  119.25  3.000
 EDK  H26  C29  C25  121.98  3.000
 EDK  C28  C29  C25  118.77  3.000
 EDK  H27  C28  C27  120.46  3.000
 EDK  H27  C28  C29  119.33  3.000
 EDK  C27  C28  C29  120.21  3.000
 EDK  H28  C27  C26  121.19  3.000
 EDK  H28  C27  C28  122.05  3.000
 EDK  C26  C27  C28  116.76  3.000
 EDK  H29  C26  C27  120.18  3.000
 EDK  H29  C26  N2   115.67  3.000
 EDK  C27  C26  N2   124.15  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
 EDK  CONST_01  C23  C24  C3   C4      0.00   0.0  0
 EDK  CONST_02  C23  C6   C5   C4      0.00   0.0  0
 EDK  CONST_03  C24  C23  C6   C5      0.00   0.0  0
 EDK  CONST_04  C24  C3   C4   C5      0.00   0.0  0
 EDK  CONST_05  C3   C24  C23  C6      0.00   0.0  0
 EDK  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 EDK  CONST_07  C28  C29  C25  N2      0.00   0.0  0
 EDK  CONST_08  C28  C27  C26  N2      0.00   0.0  0
 EDK  CONST_09  C12  C13  C14  C9      0.00   0.0  0
 EDK  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 EDK  CONST_11  C13  C14  C9   C10     0.00   0.0  0
 EDK  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 EDK  CONST_13  C14  C9   C10  C11     0.00   0.0  0
 EDK  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 EDK  CONST_15  C19  C20  C21  C16     0.00   0.0  0
 EDK  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 EDK  CONST_17  C18  C17  C16  C21     0.00   0.0  0
 EDK  CONST_18  C18  C19  C20  C21     0.00   0.0  0
 EDK  CONST_19  C17  C16  C21  C20     0.00   0.0  0
 EDK  CONST_20  C17  C18  C19  C20     0.00   0.0  0
 EDK  CONST_21  C27  C26  N2   C25     0.00   0.0  0
 EDK  CONST_22  C27  C28  C29  C25     0.00   0.0  0
 EDK  CONST_23  C26  N2   C25  C29     0.00   0.0  0
 EDK  CONST_24  C26  C27  C28  C29     0.00   0.0  0
 EDK  CONST_25  C7   C6   C5   C4    180.00   0.0  0
 EDK  CONST_26  O    C3   C4   C5    180.00   0.0  0
 EDK  CONST_27  C13  C14  C9   N1    180.00   0.0  0
 EDK  CONST_28  C11  C10  C9   N1    180.00   0.0  0
 EDK  CONST_29  C24  C23  C6   C7    180.00   0.0  0
 EDK  CONST_30  C15  C10  C11  C12   180.00   0.0  0
 EDK  CONST_31  C15  C10  C9   C14   180.00   0.0  0
 EDK  CONST_32  C20  C21  C16  C15   180.00   0.0  0
 EDK  CONST_33  C18  C17  C16  C15   180.00   0.0  0
 EDK  CONST_34  O    C3   C24  C23   180.00   0.0  0
 EDK  CONST_35  C26  N2   C25  N     180.00   0.0  0
 EDK  CONST_36  C28  C29  C25  N     180.00   0.0  0
 EDK  CONST_37  H18  C24  C3   C4    180.00   0.0  0
 EDK  CONST_38  H17  C23  C6   C5    180.00   0.0  0
 EDK  CONST_39  H2   C4   C5   C6    180.00   0.0  0
 EDK  CONST_40  H26  C29  C25  N2    180.00   0.0  0
 EDK  CONST_41  H28  C27  C26  N2    180.00   0.0  0
 EDK  CONST_42  H10  C13  C14  C9    180.00   0.0  0
 EDK  CONST_43  H8   C11  C10  C9    180.00   0.0  0
 EDK  CONST_44  H11  C14  C9   C10   180.00   0.0  0
 EDK  CONST_45  H9   C12  C11  C10   180.00   0.0  0
 EDK  CONST_46  H13  C20  C21  C16   180.00   0.0  0
 EDK  CONST_47  H15  C18  C17  C16   180.00   0.0  0
 EDK  CONST_48  H16  C17  C16  C21   180.00   0.0  0
 EDK  CONST_49  H14  C19  C20  C21   180.00   0.0  0
 EDK  CONST_50  H12  C21  C20  C19   180.00   0.0  0
 EDK  CONST_51  H3   C5   C6   C23   180.00   0.0  0
 EDK  CONST_52  H29  C26  N2   C25   180.00   0.0  0
 EDK  CONST_53  H27  C28  C29  C25   180.00   0.0  0
 EDK  CONST_55  C10  C9   N1   C8    180.00   0.0  0
 EDK  CONST_57  C    N    C25  N2      0.00   0.0  0
 EDK  CONST_59  C29  C25  N    C     180.00   0.0  0
 EDK  CONST_60  H4   N1   C9   C10     0.00   0.0  0
 EDK  CONST_61  H1   O3   C22  C8    180.00   0.0  0
 EDK  Var_01    C16  C15  C10  C9    -44.22  30.0  2
 EDK  Var_02    C21  C16  C15  C10   -30.17  30.0  2
 EDK  Var_03    C8   C7   C6   C5    103.47  30.0  2
 EDK  Var_04    C1   C2   O    C3   -169.38  30.0  1
 EDK  Var_05    C25  N    C1   C2    -88.42  30.0  3
 EDK  Var_06    H23  C    N    C25   -52.26  30.0  3
 EDK  Var_07    N    C1   C2   O      57.58  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
 EDK  chir_01  C8  C7  C22  N1  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
 EDK  plan-1  N2   0.020
 EDK  plan-1  N    0.020
 EDK  plan-1  C25  0.020
 EDK  plan-1  C29  0.020
 EDK  plan-1  C28  0.020
 EDK  plan-1  C27  0.020
 EDK  plan-1  C26  0.020
 EDK  plan-1  H26  0.020
 EDK  plan-1  H27  0.020
 EDK  plan-1  H28  0.020
 EDK  plan-1  H29  0.020
 EDK  plan-2  O3   0.020
 EDK  plan-2  C8   0.020
 EDK  plan-2  C22  0.020
 EDK  plan-2  O2   0.020
 EDK  plan-2  H1   0.020
 EDK  plan-3  N1   0.020
 EDK  plan-3  C9   0.020
 EDK  plan-3  C10  0.020
 EDK  plan-3  C11  0.020
 EDK  plan-3  C12  0.020
 EDK  plan-3  C13  0.020
 EDK  plan-3  C14  0.020
 EDK  plan-3  C15  0.020
 EDK  plan-3  H8   0.020
 EDK  plan-3  H9   0.020
 EDK  plan-3  H10  0.020
 EDK  plan-3  H11  0.020
 EDK  plan-4  C15  0.020
 EDK  plan-4  C16  0.020
 EDK  plan-4  C21  0.020
 EDK  plan-4  C20  0.020
 EDK  plan-4  C19  0.020
 EDK  plan-4  C18  0.020
 EDK  plan-4  C17  0.020
 EDK  plan-4  H12  0.020
 EDK  plan-4  H13  0.020
 EDK  plan-4  H14  0.020
 EDK  plan-4  H15  0.020
 EDK  plan-4  H16  0.020
 EDK  plan-5  C4   0.020
 EDK  plan-5  C5   0.020
 EDK  plan-5  C6   0.020
 EDK  plan-5  C7   0.020
 EDK  plan-5  C23  0.020
 EDK  plan-5  C24  0.020
 EDK  plan-5  C3   0.020
 EDK  plan-5  O    0.020
 EDK  plan-5  H3   0.020
 EDK  plan-5  H17  0.020
 EDK  plan-5  H18  0.020
 EDK  plan-5  H2   0.020
 EDK  plan-6  N1   0.020
 EDK  plan-6  C8   0.020
 EDK  plan-6  C9   0.020
 EDK  plan-6  H4   0.020
 EDK  plan-7  C1   0.020
 EDK  plan-7  N    0.020
 EDK  plan-7  C    0.020
 EDK  plan-7  C25  0.020
 EDK  plan-8  C10  0.020
 EDK  plan-8  C15  0.020
 EDK  plan-8  C16  0.020
 EDK  plan-8  O1   0.020

