# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:29:27 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  62  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  -0.632  -10.0945   1.1740  -1.4483
 2WT  C11  C  CR6    0   0.041   -2.6002  -1.8645   0.8295
 2WT  C12  C  CR16   0  -0.405   -1.4214  -1.3113   0.3471
 2WT  C13  C  CR6    0   0.400   -0.1756  -1.7700   0.7808
 2WT  C27  C  CR16   0  -0.384    8.9484   0.2798  -1.2245
 2WT  C14  C  CR16   0  -0.320   -0.1220  -2.8165   1.7027
 2WT  C16  C  CR16   0  -0.304   -2.5394  -2.9076   1.7544
 2WT  C18  C  CH2    0  -0.595    3.1793  -0.4881  -0.3613
 2WT  C20  C  C      0   0.581    5.4736   0.5177  -0.5762
 2WT  C21  C  CH2    0  -0.398    7.3473   2.1216  -0.5931
 2WT  C26  C  CR56   0   0.315   10.1809  -0.3003  -1.0742
 2WT  C25  C  CR56   0   0.290   11.1501   0.2281  -0.2332
 2WT  C24  C  CR16   0  -0.333   10.9253   1.3667   0.4965
 2WT  C23  C  CR16   0  -0.323    9.6678   1.9694   0.3521
 2WT  C22  C  CR6    0   0.111    8.6927   1.4485  -0.4851
 2WT  C19  C  CH2    0  -0.576    4.5083  -0.2223   0.3261
 2WT  C15  C  CR16   0  -0.234   -1.3047  -3.3707   2.1736
 2WT  C28  C  CH2    0   0.068   12.0405  -1.4877  -1.3230
 2WT  N2   N  NH1    0  -0.756    0.9436  -1.1336   0.2391
 2WT  C7   C  C      0   0.491   -8.9970   1.5929  -0.9590
 2WT  C8   C  CR5    0  -0.435   -4.3794  -0.0564   0.4529
 2WT  C9   C  CR5    0   0.363   -3.8920  -1.3333   0.3848
 2WT  O4   O  O      0  -0.468    2.6827  -2.1761   1.2700
 2WT  C6   C  CR56   0   0.385   -5.9815  -1.3942  -0.4211
 2WT  N1   N  NR5    0  -0.578   -4.8722  -2.1436  -0.1573
 2WT  C5   C  CR56   0   0.146   -5.7138  -0.0595  -0.0516
 2WT  C1   C  CR16   0  -0.456   -7.2044  -1.7816  -0.9626
 2WT  C2   C  CR6    0   0.364   -8.1770  -0.8049  -1.1339
 2WT  C3   C  CR6    0  -0.291   -7.9262   0.5507  -0.7657
 2WT  C4   C  CR16   0  -0.387   -6.7007   0.9040  -0.2300
 2WT  N3   N  NH1    0  -0.625    6.2884   1.3776   0.0565
 2WT  O3   O  OC    -1  -0.552   -8.7657   2.7634  -0.6438
 2WT  O5   O  O      0  -0.506    5.5127   0.3219  -1.7841
 2WT  O6   O  O      0  -0.487   10.6600  -1.4283  -1.6547
 2WT  O7   O  O      0  -0.486   12.2531  -0.5595  -0.2681
 2WT  H1   H  HCR6   0   0.273   -1.4712  -0.5180  -0.3894
 2WT  H3   H  HCR6   0   0.284    0.8204  -3.2013   2.0541
 2WT  H4   H  HCR6   0   0.260   -3.4468  -3.3414   2.1540
 2WT  H5   H  HCH2   0   0.291    3.3454  -1.0120  -1.3069
 2WT  H6   H  HCH2   0   0.272    2.6896   0.4536  -0.6182
 2WT  H7   H  HCH2   0   0.271    7.3947   3.1096  -0.1347
 2WT  H8   H  HCH2   0   0.265    7.0721   2.2671  -1.6372
 2WT  H10  H  HCR6   0   0.256    9.4583   2.8733   0.9105
 2WT  H11  H  HCH2   0   0.265    4.3518   0.3247   1.2579
 2WT  H12  H  HCH2   0   0.283    4.9842  -1.1677   0.6000
 2WT  H13  H  HCR6   0   0.263   -1.2535  -4.1784   2.8916
 2WT  H14  H  HCH2   0   0.246   12.2975  -2.4924  -0.9885
 2WT  H15  H  HNH1   0   0.418    0.7345  -0.4045  -0.4261
 2WT  H20  H  HCR6   0   0.261   -7.4140  -2.8085  -1.2352
 2WT  H21  H  HCR6   0   0.245   -6.5186   1.9356   0.0454
 2WT  H22  H  HNH1   0   0.401    6.2206   1.4550   1.0584
 2WT  H25  H  HCH2   0   0.232   12.6440  -1.2065  -2.1929
 2WT  C10  C  CH3    0  -0.544   -4.7460  -3.5488  -0.4681
 2WT  C17  C  C      0   0.568    2.2630  -1.3513   0.4786
 2WT  O1   O  OH1    0  -0.667   -9.3594  -1.1441  -1.6459
 2WT  H2   H  HCR6   0   0.269    8.2029  -0.1418  -1.8859
 2WT  H16  H  HCH3   0   0.254   -5.1223  -4.1765   0.3401
 2WT  H17  H  HCH3   0   0.266   -5.3067  -3.7740  -1.3734
 2WT  H18  H  HCH3   0   0.270   -3.7042  -3.7988  -0.6478
 2WT  H19  H  HOH1   0   0.458   -9.8777  -0.2558  -1.6633
 2WT  I    I  I      0   0.042   -3.4321   1.5955   1.2704
 2WT  H9   H  HCR6   0   0.272   11.6751   1.7827   1.1554

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    1.356  0.020  1.356
 2WT  C28  O6   single    1.421  0.020  1.421
 2WT  O2   C7   deloc     1.273  0.020  1.273
 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    1.356  0.020  1.356
 2WT  C7   O3   deloc     1.234  0.020  1.234
 2WT  C7   C3   single    1.507  0.020  1.507
 2WT  C26  C27  aromatic  1.370  0.020  1.370
 2WT  I    C8   single    2.072  0.020  2.072
 2WT  C4   C3   aromatic  1.383  0.020  1.383
 2WT  C4   C5   aromatic  1.391  0.020  1.391
 2WT  C23  C22  aromatic  1.387  0.020  1.387
 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  1.427  0.020  1.427
 2WT  C5   C6   aromatic  1.411  0.020  1.411
 2WT  C22  C21  single    1.508  0.020  1.508
 2WT  C8   C9   aromatic  1.369  0.020  1.369
 2WT  C2   O1   single    1.332  0.020  1.332
 2WT  C2   C1   aromatic  1.389  0.020  1.389
 2WT  C17  N2   single    1.359  0.020  1.359
 2WT  C17  C18  single    1.513  0.020  1.513
 2WT  C6   C1   aromatic  1.392  0.020  1.392
 2WT  C6   N1   aromatic  1.364  0.020  1.364
 2WT  C9   C11  single    1.466  0.020  1.466
 2WT  C9   N1   aromatic  1.382  0.020  1.382
 2WT  C12  C11  aromatic  1.389  0.020  1.389
 2WT  C12  C13  aromatic  1.397  0.020  1.397
 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    1.445  0.020  1.445
 2WT  N3   C20  single    1.343  0.020  1.343
 2WT  C18  C19  single    1.520  0.020  1.520
 2WT  C14  C15  aromatic  1.388  0.020  1.388
 2WT  C16  C15  aromatic  1.384  0.020  1.384
 2WT  C19  C20  single    1.514  0.020  1.514
 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  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  120.69  3.000
 2WT  C16  C11  C12  119.41  3.000
 2WT  C9   C11  C12  119.89  3.000
 2WT  H1   C12  C13  119.50  3.000
 2WT  H1   C12  C11  119.26  3.000
 2WT  C13  C12  C11  121.23  3.000
 2WT  N2   C13  C14  124.54  3.000
 2WT  C14  C13  C12  119.06  3.000
 2WT  N2   C13  C12  116.41  3.000
 2WT  H2   C27  C22  121.32  3.000
 2WT  H2   C27  C26  121.44  3.000
 2WT  C22  C27  C26  117.24  3.000
 2WT  H3   C14  C15  119.49  3.000
 2WT  H3   C14  C13  121.14  3.000
 2WT  C15  C14  C13  119.38  3.000
 2WT  H4   C16  C15  120.14  3.000
 2WT  H4   C16  C11  120.52  3.000
 2WT  C15  C16  C11  119.33  3.000
 2WT  H6   C18  H5   106.12  3.000
 2WT  H6   C18  C19  110.35  3.000
 2WT  H5   C18  C19  110.00  3.000
 2WT  H6   C18  C17  110.54  3.000
 2WT  H5   C18  C17  107.38  3.000
 2WT  C19  C18  C17  112.23  3.000
 2WT  O5   C20  N3   123.22  3.000
 2WT  O5   C20  C19  122.01  3.000
 2WT  N3   C20  C19  114.76  3.000
 2WT  H8   C21  H7   107.03  3.000
 2WT  H8   C21  N3   108.29  3.000
 2WT  H7   C21  N3   107.99  3.000
 2WT  H8   C21  C22  110.70  3.000
 2WT  H7   C21  C22  109.61  3.000
 2WT  N3   C21  C22  113.01  3.000
 2WT  O6   C26  C25  109.23  3.000
 2WT  O6   C26  C27  128.53  3.000
 2WT  C25  C26  C27  122.23  3.000
 2WT  O7   C25  C24  129.02  3.000
 2WT  C24  C25  C26  121.62  3.000
 2WT  O7   C25  C26  109.35  3.000
 2WT  H9   C24  C23  121.29  3.000
 2WT  H9   C24  C25  122.01  3.000
 2WT  C23  C24  C25  116.70  3.000
 2WT  H10  C23  C22  119.26  3.000
 2WT  H10  C23  C24  118.64  3.000
 2WT  C22  C23  C24  122.10  3.000
 2WT  C23  C22  C21  120.19  3.000
 2WT  C21  C22  C27  119.70  3.000
 2WT  C23  C22  C27  120.11  3.000
 2WT  H12  C19  H11  106.37  3.000
 2WT  H12  C19  C20  107.12  3.000
 2WT  H11  C19  C20  110.80  3.000
 2WT  H12  C19  C18  110.04  3.000
 2WT  H11  C19  C18  110.38  3.000
 2WT  C20  C19  C18  111.93  3.000
 2WT  H13  C15  C16  119.55  3.000
 2WT  H13  C15  C14  118.86  3.000
 2WT  C16  C15  C14  121.59  3.000
 2WT  H25  C28  H14  110.52  3.000
 2WT  H25  C28  O7   109.84  3.000
 2WT  H14  C28  O7   109.82  3.000
 2WT  H25  C28  O6   109.82  3.000
 2WT  H14  C28  O6   109.84  3.000
 2WT  O7   C28  O6   106.93  3.000
 2WT  H15  N2   C17  115.68  3.000
 2WT  H15  N2   C13  114.76  3.000
 2WT  C17  N2   C13  129.56  3.000
 2WT  O3   C7   C3   119.35  3.000
 2WT  C3   C7   O2   115.76  3.000
 2WT  O3   C7   O2   124.89  3.000
 2WT  I    C8   C5   124.67  3.000
 2WT  C5   C8   C9   108.27  3.000
 2WT  I    C8   C9   126.91  3.000
 2WT  N1   C9   C8   108.29  3.000
 2WT  N1   C9   C11  122.10  3.000
 2WT  C8   C9   C11  129.56  3.000
 2WT  C1   C6   C5   122.13  3.000
 2WT  C1   C6   N1   129.52  3.000
 2WT  C5   C6   N1   108.35  3.000
 2WT  C6   N1   C10  124.31  3.000
 2WT  C10  N1   C9   126.34  3.000
 2WT  C6   N1   C9   109.29  3.000
 2WT  C4   C5   C6   119.16  3.000
 2WT  C6   C5   C8   105.80  3.000
 2WT  C4   C5   C8   135.04  3.000
 2WT  H20  C1   C2   120.02  3.000
 2WT  H20  C1   C6   122.12  3.000
 2WT  C2   C1   C6   117.86  3.000
 2WT  C3   C2   C1   120.88  3.000
 2WT  C1   C2   O1   119.32  3.000
 2WT  C3   C2   O1   119.80  3.000
 2WT  C4   C3   C2   119.88  3.000
 2WT  C2   C3   C7   119.94  3.000
 2WT  C4   C3   C7   120.18  3.000
 2WT  H21  C4   C3   119.38  3.000
 2WT  H21  C4   C5   120.52  3.000
 2WT  C3   C4   C5   120.10  3.000
 2WT  H22  N3   C21  117.13  3.000
 2WT  H22  N3   C20  118.49  3.000
 2WT  C21  N3   C20  124.15  3.000
 2WT  C28  O6   C26  106.15  3.000
 2WT  C28  O7   C25  106.07  3.000
 2WT  H18  C10  H17  107.99  3.000
 2WT  H18  C10  H16  108.73  3.000
 2WT  H17  C10  H16  108.64  3.000
 2WT  H18  C10  N1   110.07  3.000
 2WT  H17  C10  N1   109.58  3.000
 2WT  H16  C10  N1   111.74  3.000
 2WT  O4   C17  N2   123.90  3.000
 2WT  N2   C17  C18  113.51  3.000
 2WT  O4   C17  C18  122.57  3.000
 2WT  H19  O1   C2   103.52  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  C19  C20  N3   C21   180.00   0.0  0
 2WT  CONST_69  O5   C20  N3   C21     0.00   0.0  0
 2WT  CONST_70  H22  N3   C20  C19     0.00   0.0  0
 2WT  Var_01    O7   C28  O6   C26    14.60  30.0  1
 2WT  Var_02    O6   C28  O7   C25   -14.67  30.0  1
 2WT  Var_03    C4   C3   C7   O2   -179.48  30.0  2
 2WT  Var_04    N3   C21  C22  C27    71.64  30.0  2
 2WT  Var_05    H16  C10  N1   C9     95.52  30.0  2
 2WT  Var_06    C22  C21  N3   C20   -95.25  30.0  1
 2WT  Var_07    C20  C19  C18  C17   174.02  30.0  3
 2WT  Var_08    N3   C20  C19  C18   146.11  30.0  3
 2WT  Var_09    O4   C17  C18  C19   -29.27  30.0  2

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  C10  0.020
 2WT  plan-2  O1   0.020
 2WT  plan-2  I    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  H10  0.020
 2WT  plan-3  H2   0.020
 2WT  plan-3  H9   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

