# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:04:22 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2cc(O)c(cc2c(I)c1c3cccc(NC(=O)CCC(=O)NCc4ccc5OCOc5c4)c3)C(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
 2WT  2WT  '2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5-carboxylic acid'  ligand  63  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2WT
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
 2WT  O2   O  O     0  -0.490  -9.9795   1.5853  -1.0676
 2WT  C11  C  CR6   0   0.037  -2.5663  -1.9416   0.7717
 2WT  C12  C  CR16  0  -0.401  -1.3941  -1.4331   0.2289
 2WT  C13  C  CR6   0   0.401  -0.1489  -1.9610   0.5768
 2WT  C27  C  CR16  0  -0.382   9.0619   0.2571  -1.1564
 2WT  C14  C  CR16  0  -0.316  -0.0926  -3.0302   1.4723
 2WT  C16  C  CR16  0  -0.301  -2.5035  -3.0042   1.6730
 2WT  C18  C  CH2   0  -0.593   3.2048  -0.7630  -0.6625
 2WT  C20  C  C     0   0.575   5.4898   0.2631  -0.8744
 2WT  C21  C  CH2   0  -0.398   7.2479   1.9925  -0.9744
 2WT  C26  C  CR56  0   0.315  10.3003  -0.1866  -0.7729
 2WT  C25  C  CR56  0   0.290  11.0987   0.5254   0.1111
 2WT  C24  C  CR16  0  -0.333  10.6910   1.7197   0.6470
 2WT  C23  C  CR16  0  -0.321   9.4255   2.1844   0.2625
 2WT  C22  C  CR6   0   0.110   8.6189   1.4779  -0.6163
 2WT  C19  C  CH2   0  -0.573   4.5058  -0.4245   0.0491
 2WT  C15  C  CR16  0  -0.234  -1.2701  -3.5357   2.0065
 2WT  C28  C  CH2   0   0.070  12.2510  -1.2372  -0.5957
 2WT  N2   N  NH1   0  -0.756   0.9667  -1.3690  -0.0195
 2WT  C7   C  C     0   0.594  -8.8555   1.7874  -0.6307
 2WT  C8   C  CR5   0  -0.426  -4.2748  -0.0473   0.5406
 2WT  C9   C  CR5   0   0.373  -3.8544  -1.3411   0.4131
 2WT  O4   O  O     0  -0.467   2.7083  -2.4151   1.0024
 2WT  C6   C  CR56  0   0.410  -5.9764  -1.2929  -0.2946
 2WT  N1   N  NR5   0  -0.580  -4.8951  -2.0937  -0.1044
 2WT  C5   C  CR56  0   0.152  -5.6304   0.0207   0.0984
 2WT  C1   C  CR16  0  -0.436  -7.2365  -1.6099  -0.7881
 2WT  C2   C  CR6   0   0.374  -8.1705  -0.5916  -0.8920
 2WT  C3   C  CR6   0  -0.247  -7.8398   0.7400  -0.5010
 2WT  C4   C  CR16  0  -0.360  -6.5691   1.0296  -0.0079
 2WT  N3   N  NH1   0  -0.623   6.1878   1.2622  -0.3109
 2WT  O3   O  OH1   0  -0.584  -8.4644   2.9839  -0.2368
 2WT  O5   O  O     0  -0.505   5.6379  -0.0888  -2.0375
 2WT  O6   O  O     0  -0.487  10.9379  -1.3275  -1.1323
 2WT  O7   O  O     0  -0.486  12.2486  -0.1570   0.3283
 2WT  H1   H  HCR6  0   0.275  -1.4495  -0.6199  -0.4853
 2WT  H3   H  HCR6  0   0.285   0.8491  -3.4700   1.7543
 2WT  H4   H  HCR6  0   0.262  -3.4059  -3.4019   2.1188
 2WT  H5   H  HCH2  0   0.290   3.4155  -1.3380  -1.5687
 2WT  H6   H  HCH2  0   0.271   2.7041   0.1509  -0.9885
 2WT  H7   H  HCH2  0   0.271   7.1611   3.0429  -0.6944
 2WT  H8   H  HCH2  0   0.266   7.0830   1.9327  -2.0494
 2WT  H9   H  HCR6  0   0.273  11.3091   2.2770   1.3374
 2WT  H10  H  HCR6  0   0.255   9.0740   3.1253   0.6670
 2WT  H11  H  HCH2  0   0.265   4.3061   0.1844   0.9328
 2WT  H12  H  HCH2  0   0.281   4.9845  -1.3410   0.4036
 2WT  H13  H  HCR6  0   0.265  -1.2154  -4.3610   2.7040
 2WT  H14  H  HCH2  0   0.245  12.5038  -2.1636  -0.0800
 2WT  H15  H  HNH1  0   0.418   0.7548  -0.6454  -0.6898
 2WT  H20  H  HCR6  0   0.280  -7.5070  -2.6166  -1.0792
 2WT  H21  H  HCR6  0   0.270  -6.3115   2.0383   0.2874
 2WT  H22  H  HNH1  0   0.401   6.0343   1.4631   0.6641
 2WT  H23  H  HOH1  0   0.493  -9.1805   3.6258  -0.3567
 2WT  H25  H  HCH2  0   0.233  12.9682  -1.0385  -1.3990
 2WT  I    I  I     0   0.062  -3.2149   1.5361   1.3493
 2WT  C10  C  CH3   0  -0.547  -4.8460  -3.4975  -0.4485
 2WT  C17  C  C     0   0.567   2.2871  -1.5994   0.2026
 2WT  O1   O  OH1   0  -0.635  -9.3794  -0.9104  -1.3634
 2WT  H2   H  HCR6  0   0.268   8.4462  -0.3047  -1.8469
 2WT  H16  H  HCH3  0   0.260  -5.1818  -4.1244   0.3772
 2WT  H17  H  HCH3  0   0.271  -5.4863  -3.6812  -1.3084
 2WT  H18  H  HCH3  0   0.274  -3.8323  -3.7807  -0.7164
 2WT  H19  H  HOH1  0   0.476  -9.9245  -0.0957  -1.3862

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
 2WT  O7   C28  single    1.421  0.020  1.421
 2WT  O7   C25  single    1.355  0.020  1.355
 2WT  C28  O6   single    1.421  0.020  1.421
 2WT  O2   C7   double    1.223  0.020  1.223
 2WT  C25  C24  aromatic  1.371  0.020  1.371
 2WT  C25  C26  aromatic  1.388  0.020  1.388
 2WT  C24  C23  aromatic  1.402  0.020  1.402
 2WT  O6   C26  single    1.355  0.020  1.355
 2WT  C7   O3   single    1.319  0.020  1.319
 2WT  C7   C3   single    1.465  0.020  1.465
 2WT  C26  C27  aromatic  1.370  0.020  1.370
 2WT  I    C8   single    2.070  0.020  2.070
 2WT  C4   C3   aromatic  1.393  0.020  1.393
 2WT  C4   C5   aromatic  1.382  0.020  1.382
 2WT  C23  C22  aromatic  1.386  0.020  1.386
 2WT  C3   C2   aromatic  1.427  0.020  1.427
 2WT  C27  C22  aromatic  1.406  0.020  1.406
 2WT  O4   C17  double    1.218  0.020  1.218
 2WT  C5   C8   aromatic  1.428  0.020  1.428
 2WT  C5   C6   aromatic  1.414  0.020  1.414
 2WT  C22  C21  single    1.508  0.020  1.508
 2WT  C8   C9   aromatic  1.366  0.020  1.366
 2WT  C2   O1   single    1.336  0.020  1.336
 2WT  C2   C1   aromatic  1.386  0.020  1.386
 2WT  C17  N2   single    1.359  0.020  1.359
 2WT  C17  C18  single    1.513  0.020  1.513
 2WT  C6   C1   aromatic  1.390  0.020  1.390
 2WT  C6   N1   aromatic  1.359  0.020  1.359
 2WT  C9   C11  single    1.466  0.020  1.466
 2WT  C9   N1   aromatic  1.385  0.020  1.385
 2WT  C12  C11  aromatic  1.388  0.020  1.388
 2WT  C12  C13  aromatic  1.396  0.020  1.396
 2WT  N2   C13  single    1.397  0.020  1.397
 2WT  C21  N3   single    1.448  0.020  1.448
 2WT  C11  C16  aromatic  1.395  0.020  1.395
 2WT  C13  C14  aromatic  1.396  0.020  1.396
 2WT  N1   C10  single    1.446  0.020  1.446
 2WT  N3   C20  single    1.343  0.020  1.343
 2WT  C18  C19  single    1.521  0.020  1.521
 2WT  C14  C15  aromatic  1.388  0.020  1.388
 2WT  C16  C15  aromatic  1.384  0.020  1.384
 2WT  C19  C20  single    1.515  0.020  1.515
 2WT  C20  O5   double    1.224  0.020  1.224
 2WT  C12  H1   single    0.930  0.020  1.080
 2WT  C27  H2   single    0.930  0.020  1.080
 2WT  C14  H3   single    0.930  0.020  1.080
 2WT  C16  H4   single    0.930  0.020  1.080
 2WT  C18  H5   single    0.970  0.020  1.090
 2WT  C18  H6   single    0.970  0.020  1.090
 2WT  C21  H7   single    0.970  0.020  1.090
 2WT  C21  H8   single    0.970  0.020  1.090
 2WT  C24  H9   single    0.930  0.020  1.080
 2WT  C23  H10  single    0.930  0.020  1.080
 2WT  C19  H11  single    0.970  0.020  1.090
 2WT  C19  H12  single    0.970  0.020  1.090
 2WT  C15  H13  single    0.930  0.020  1.080
 2WT  C28  H14  single    0.970  0.020  1.090
 2WT  N2   H15  single    0.860  0.020  1.020
 2WT  C10  H16  single    0.970  0.020  1.090
 2WT  C10  H17  single    0.970  0.020  1.090
 2WT  C10  H18  single    0.970  0.020  1.090
 2WT  O1   H19  single    0.850  0.020  0.980
 2WT  C1   H20  single    0.930  0.020  1.080
 2WT  C4   H21  single    0.930  0.020  1.080
 2WT  N3   H22  single    0.860  0.020  1.020
 2WT  O3   H23  single    0.850  0.020  0.980
 2WT  C28  H25  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
 2WT  C9   C11  C16  120.65  3.000
 2WT  C16  C11  C12  119.58  3.000
 2WT  C9   C11  C12  119.75  3.000
 2WT  H1   C12  C13  119.57  3.000
 2WT  H1   C12  C11  119.30  3.000
 2WT  C13  C12  C11  121.13  3.000
 2WT  N2   C13  C14  124.50  3.000
 2WT  C14  C13  C12  119.04  3.000
 2WT  N2   C13  C12  116.46  3.000
 2WT  H2   C27  C22  121.09  3.000
 2WT  H2   C27  C26  121.65  3.000
 2WT  C22  C27  C26  117.27  3.000
 2WT  H3   C14  C15  119.48  3.000
 2WT  H3   C14  C13  121.07  3.000
 2WT  C15  C14  C13  119.45  3.000
 2WT  H4   C16  C15  120.19  3.000
 2WT  H4   C16  C11  120.57  3.000
 2WT  C15  C16  C11  119.24  3.000
 2WT  H6   C18  H5   106.32  3.000
 2WT  H6   C18  C19  110.22  3.000
 2WT  H5   C18  C19  109.87  3.000
 2WT  H6   C18  C17  110.80  3.000
 2WT  H5   C18  C17  107.45  3.000
 2WT  C19  C18  C17  111.98  3.000
 2WT  O5   C20  N3   123.35  3.000
 2WT  O5   C20  C19  121.83  3.000
 2WT  N3   C20  C19  114.81  3.000
 2WT  H8   C21  H7   107.11  3.000
 2WT  H8   C21  N3   108.28  3.000
 2WT  H7   C21  N3   108.04  3.000
 2WT  H8   C21  C22  110.70  3.000
 2WT  H7   C21  C22  109.89  3.000
 2WT  N3   C21  C22  112.63  3.000
 2WT  O6   C26  C25  109.28  3.000
 2WT  O6   C26  C27  128.56  3.000
 2WT  C25  C26  C27  122.15  3.000
 2WT  O7   C25  C24  128.95  3.000
 2WT  C24  C25  C26  121.65  3.000
 2WT  O7   C25  C26  109.39  3.000
 2WT  H9   C24  C23  121.35  3.000
 2WT  H9   C24  C25  121.91  3.000
 2WT  C23  C24  C25  116.75  3.000
 2WT  H10  C23  C22  119.39  3.000
 2WT  H10  C23  C24  118.59  3.000
 2WT  C22  C23  C24  122.01  3.000
 2WT  C23  C22  C21  120.38  3.000
 2WT  C21  C22  C27  119.44  3.000
 2WT  C23  C22  C27  120.17  3.000
 2WT  H12  C19  H11  106.58  3.000
 2WT  H12  C19  C20  107.09  3.000
 2WT  H11  C19  C20  111.05  3.000
 2WT  H12  C19  C18  109.86  3.000
 2WT  H11  C19  C18  110.27  3.000
 2WT  C20  C19  C18  111.81  3.000
 2WT  H13  C15  C16  119.57  3.000
 2WT  H13  C15  C14  118.88  3.000
 2WT  C16  C15  C14  121.56  3.000
 2WT  H25  C28  H14  110.45  3.000
 2WT  H25  C28  O7   109.88  3.000
 2WT  H14  C28  O7   109.80  3.000
 2WT  H25  C28  O6   109.86  3.000
 2WT  H14  C28  O6   109.81  3.000
 2WT  O7   C28  O6   106.98  3.000
 2WT  H15  N2   C17  115.75  3.000
 2WT  H15  N2   C13  114.83  3.000
 2WT  C17  N2   C13  129.39  3.000
 2WT  O3   C7   C3   114.62  3.000
 2WT  C3   C7   O2   123.43  3.000
 2WT  O3   C7   O2   121.95  3.000
 2WT  I    C8   C5   124.81  3.000
 2WT  C5   C8   C9   107.96  3.000
 2WT  I    C8   C9   127.11  3.000
 2WT  N1   C9   C8   108.57  3.000
 2WT  N1   C9   C11  121.95  3.000
 2WT  C8   C9   C11  129.46  3.000
 2WT  C1   C6   C5   122.16  3.000
 2WT  C1   C6   N1   129.55  3.000
 2WT  C5   C6   N1   108.29  3.000
 2WT  C6   N1   C10  124.45  3.000
 2WT  C10  N1   C9   126.24  3.000
 2WT  C6   N1   C9   109.27  3.000
 2WT  C4   C5   C6   119.38  3.000
 2WT  C6   C5   C8   105.91  3.000
 2WT  C4   C5   C8   134.71  3.000
 2WT  H20  C1   C2   119.67  3.000
 2WT  H20  C1   C6   122.29  3.000
 2WT  C2   C1   C6   118.04  3.000
 2WT  C3   C2   C1   120.61  3.000
 2WT  C1   C2   O1   117.45  3.000
 2WT  C3   C2   O1   121.94  3.000
 2WT  C4   C3   C2   120.15  3.000
 2WT  C2   C3   C7   118.84  3.000
 2WT  C4   C3   C7   121.01  3.000
 2WT  H21  C4   C3   120.49  3.000
 2WT  H21  C4   C5   119.85  3.000
 2WT  C3   C4   C5   119.66  3.000
 2WT  H22  N3   C21  117.03  3.000
 2WT  H22  N3   C20  118.39  3.000
 2WT  C21  N3   C20  124.29  3.000
 2WT  H23  O3   C7   110.17  3.000
 2WT  C28  O6   C26  106.32  3.000
 2WT  C28  O7   C25  106.26  3.000
 2WT  H18  C10  H17  108.08  3.000
 2WT  H18  C10  H16  108.93  3.000
 2WT  H17  C10  H16  108.69  3.000
 2WT  H18  C10  N1   110.09  3.000
 2WT  H17  C10  N1   109.40  3.000
 2WT  H16  C10  N1   111.57  3.000
 2WT  O4   C17  N2   123.86  3.000
 2WT  N2   C17  C18  113.71  3.000
 2WT  O4   C17  C18  122.41  3.000
 2WT  H19  O1   C2   108.24  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
 2WT  CONST_01  C5   C8   C9   C11  180.00   0.0  0
 2WT  CONST_02  C6   N1   C9   C11  180.00   0.0  0
 2WT  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 2WT  CONST_04  C14  C15  C16  C11    0.00   0.0  0
 2WT  CONST_07  C15  C16  C11  C12    0.00   0.0  0
 2WT  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 2WT  CONST_09  C9   C11  C12  C13  180.00   0.0  0
 2WT  CONST_10  C16  C11  C12  C13    0.00   0.0  0
 2WT  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 2WT  CONST_12  C24  C25  C26  C27    0.00   0.0  0
 2WT  CONST_13  C24  C23  C22  C27    0.00   0.0  0
 2WT  CONST_16  C23  C24  C25  C26    0.00   0.0  0
 2WT  CONST_17  C23  C22  C27  C26    0.00   0.0  0
 2WT  CONST_18  C22  C23  C24  C25    0.00   0.0  0
 2WT  CONST_19  C22  C27  C26  C25    0.00   0.0  0
 2WT  CONST_20  C9   C11  C16  C15  180.00   0.0  0
 2WT  CONST_21  C3   C4   C5   C8   180.00   0.0  0
 2WT  CONST_22  C1   C6   C5   C8   180.00   0.0  0
 2WT  CONST_23  N1   C6   C5   C8     0.00   0.0  0
 2WT  CONST_24  C6   N1   C9   C8     0.00   0.0  0
 2WT  CONST_25  C4   C5   C8   C9   180.00   0.0  0
 2WT  CONST_26  C6   C5   C8   C9     0.00   0.0  0
 2WT  CONST_27  C5   C6   N1   C9     0.00   0.0  0
 2WT  CONST_28  C1   C6   N1   C9   180.00   0.0  0
 2WT  CONST_29  C3   C4   C5   C6     0.00   0.0  0
 2WT  CONST_30  C3   C2   C1   C6     0.00   0.0  0
 2WT  CONST_31  C4   C5   C6   N1   180.00   0.0  0
 2WT  CONST_32  C2   C1   C6   N1   180.00   0.0  0
 2WT  CONST_33  C5   C8   C9   N1     0.00   0.0  0
 2WT  CONST_34  C2   C3   C4   C5     0.00   0.0  0
 2WT  CONST_35  C2   C1   C6   C5     0.00   0.0  0
 2WT  CONST_36  C4   C3   C2   C1     0.00   0.0  0
 2WT  CONST_37  C4   C5   C6   C1     0.00   0.0  0
 2WT  CONST_38  I    C8   C9   C11    0.00   0.0  0
 2WT  CONST_39  C10  N1   C9   C11    0.00   0.0  0
 2WT  CONST_40  N2   C13  C12  C11  180.00   0.0  0
 2WT  CONST_41  C24  C23  C22  C21  180.00   0.0  0
 2WT  CONST_42  C26  C27  C22  C21  180.00   0.0  0
 2WT  CONST_43  N2   C13  C14  C15  180.00   0.0  0
 2WT  CONST_44  C5   C4   C3   C7   180.00   0.0  0
 2WT  CONST_45  C1   C2   C3   C7   180.00   0.0  0
 2WT  CONST_46  C10  N1   C9   C8   180.00   0.0  0
 2WT  CONST_47  C5   C6   N1   C10  180.00   0.0  0
 2WT  CONST_48  C1   C6   N1   C10    0.00   0.0  0
 2WT  CONST_49  I    C8   C5   C6   180.00   0.0  0
 2WT  CONST_50  O1   C2   C1   C6   180.00   0.0  0
 2WT  CONST_51  C4   C3   C2   O1   180.00   0.0  0
 2WT  CONST_52  I    C8   C9   N1   180.00   0.0  0
 2WT  CONST_53  I    C8   C5   C4     0.00   0.0  0
 2WT  CONST_54  H13  C15  C16  C11  180.00   0.0  0
 2WT  CONST_55  H4   C16  C11  C12  180.00   0.0  0
 2WT  CONST_56  H3   C14  C13  C12  180.00   0.0  0
 2WT  CONST_57  H10  C23  C22  C27  180.00   0.0  0
 2WT  CONST_58  H1   C12  C13  C14  180.00   0.0  0
 2WT  CONST_59  H9   C24  C25  C26  180.00   0.0  0
 2WT  CONST_60  H2   C27  C26  C25  180.00   0.0  0
 2WT  CONST_61  H21  C4   C5   C8     0.00   0.0  0
 2WT  CONST_62  H20  C1   C6   N1     0.00   0.0  0
 2WT  CONST_63  C17  N2   C13  C12  180.00   0.0  0
 2WT  CONST_64  C17  N2   C13  C14    0.00   0.0  0
 2WT  CONST_65  H15  N2   C13  C12    0.00   0.0  0
 2WT  CONST_66  O4   C17  N2   C13    0.00   0.0  0
 2WT  CONST_67  C18  C17  N2   C13  180.00   0.0  0
 2WT  CONST_68  H23  O3   C7   C3   180.00   0.0  0
 2WT  CONST_69  C19  C20  N3   C21  180.00   0.0  0
 2WT  CONST_70  O5   C20  N3   C21    0.00   0.0  0
 2WT  CONST_71  H22  N3   C20  C19    0.00   0.0  0
 2WT  Var_01    O7   C28  O6   C26   12.86  30.0  1
 2WT  Var_02    O6   C28  O7   C25  -13.03  30.0  1
 2WT  Var_03    C4   C3   C7   O2   179.38  30.0  2
 2WT  Var_04    N3   C21  C22  C27   74.10  30.0  2
 2WT  Var_05    H16  C10  N1   C9    93.35  30.0  2
 2WT  Var_06    C22  C21  N3   C20  -97.66  30.0  1
 2WT  Var_07    C20  C19  C18  C17  172.94  30.0  3
 2WT  Var_08    N3   C20  C19  C18  140.54  30.0  3
 2WT  Var_09    O4   C17  C18  C19  -33.25  30.0  1

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
 2WT  plan-1  C11  0.020
 2WT  plan-1  C12  0.020
 2WT  plan-1  C13  0.020
 2WT  plan-1  C14  0.020
 2WT  plan-1  C16  0.020
 2WT  plan-1  C15  0.020
 2WT  plan-1  N2   0.020
 2WT  plan-1  C9   0.020
 2WT  plan-1  H1   0.020
 2WT  plan-1  H3   0.020
 2WT  plan-1  H4   0.020
 2WT  plan-1  H13  0.020
 2WT  plan-2  C11  0.020
 2WT  plan-2  C7   0.020
 2WT  plan-2  C8   0.020
 2WT  plan-2  C9   0.020
 2WT  plan-2  C6   0.020
 2WT  plan-2  N1   0.020
 2WT  plan-2  C5   0.020
 2WT  plan-2  C1   0.020
 2WT  plan-2  C2   0.020
 2WT  plan-2  C3   0.020
 2WT  plan-2  C4   0.020
 2WT  plan-2  H20  0.020
 2WT  plan-2  H21  0.020
 2WT  plan-2  I    0.020
 2WT  plan-2  C10  0.020
 2WT  plan-2  O1   0.020
 2WT  plan-3  C27  0.020
 2WT  plan-3  C21  0.020
 2WT  plan-3  C26  0.020
 2WT  plan-3  C25  0.020
 2WT  plan-3  C24  0.020
 2WT  plan-3  C23  0.020
 2WT  plan-3  C22  0.020
 2WT  plan-3  O6   0.020
 2WT  plan-3  O7   0.020
 2WT  plan-3  H9   0.020
 2WT  plan-3  H10  0.020
 2WT  plan-3  H2   0.020
 2WT  plan-4  C20  0.020
 2WT  plan-4  C21  0.020
 2WT  plan-4  C19  0.020
 2WT  plan-4  N3   0.020
 2WT  plan-4  O5   0.020
 2WT  plan-4  H22  0.020
 2WT  plan-5  C13  0.020
 2WT  plan-5  C18  0.020
 2WT  plan-5  N2   0.020
 2WT  plan-5  O4   0.020
 2WT  plan-5  H15  0.020
 2WT  plan-5  C17  0.020
 2WT  plan-6  O2   0.020
 2WT  plan-6  C7   0.020
 2WT  plan-6  C3   0.020
 2WT  plan-6  O3   0.020
 2WT  plan-6  H23  0.020

