# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:28:33 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
#
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
 EAS  EAS  5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide  ligand  60  33  .  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_EAS
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
 EAS  N1   N   NR15  0  -0.686   5.0440  -1.7951  -2.1714
 EAS  N3   N   NT    0  -0.406  -2.7415   0.4673  -1.0291
 EAS  C4   C   CR56  0   0.360   5.9711  -1.4699  -1.2278
 EAS  C5   C   CR16  0  -0.306   7.3221  -1.7973  -1.1341
 EAS  C6   C   CR16  0  -0.248   8.0258  -1.3305  -0.0428
 EAS  C7   C   CR6   0  -0.051   7.3810  -0.5504   0.9287
 EAS  C8   C   CR16  0  -0.328   6.0486  -0.2128   0.8461
 EAS  C10  C   C     0   0.525   1.4836   2.2164   0.3217
 EAS  C13  C   CH2   0  -0.276  -1.8754   0.2140   0.1064
 EAS  C15  C   CR5   0  -0.009  -4.0479  -1.5813  -0.7821
 EAS  C17  C   CR56  0   0.360  -5.6905  -2.2570   0.6609
 EAS  C20  C   CR6   0  -0.046  -6.8087   0.2076   1.0697
 EAS  C21  C   CR16  0  -0.330  -5.7228   0.1331   0.2255
 EAS  C22  C   CR56  0   0.026  -5.1532  -1.1262   0.0060
 EAS  C24  C   CH2   0  -0.467  -1.8099   2.7159  -1.3088
 EAS  N    N   NH2   0  -0.765   3.9651   2.3487   0.1715
 EAS  C    C   CH1   0  -0.211   2.7778   1.6675  -0.2856
 EAS  O    O   O     0  -0.502   1.4432   2.6353   1.4719
 EAS  C1   C   CH2   0  -0.552   2.8505   0.1672   0.0487
 EAS  C11  C   CH1   0  -0.095  -0.9312   2.5434  -0.0733
 EAS  C12  C   CH2   0  -0.438  -1.5674   1.5029   0.8476
 EAS  C16  C   CR15  0  -0.079  -3.9611  -2.9275  -0.5676
 EAS  C18  C   CR16  0  -0.306  -6.7861  -2.1628   1.5160
 EAS  C19  C   CR16  0  -0.245  -7.3458  -0.9166   1.7139
 EAS  C2   C   CR5   0   0.043   3.9516  -0.5551  -0.6525
 EAS  C23  C   CH2   0  -0.288  -2.1365   1.3848  -1.9724
 EAS  C3   C   CR15  0  -0.082   3.8400  -1.2529  -1.8234
 EAS  C9   C   CR56  0   0.028   5.3198  -0.6823  -0.2516
 EAS  N2   N   NH1   0  -0.636   0.4116   2.1597  -0.4807
 EAS  N4   N   NR15  0  -0.687  -4.9454  -3.3352   0.2878
 EAS  CL   CL  CL    0  -0.152   8.3172   0.0156   2.2850
 EAS  CL1  CL  CL    0  -0.153  -7.5467   1.7580   1.3671
 EAS  H1   H   HNR5  0   0.411   5.2096  -2.3558  -2.9901
 EAS  H3   H   HCR6  0   0.269   7.8131  -2.3999  -1.8872
 EAS  H4   H   HCR6  0   0.270   9.0756  -1.5666   0.0646
 EAS  H5   H   HCR6  0   0.254   5.5800   0.3978   1.6057
 EAS  H6   H   HCH2  0   0.245  -2.3777  -0.4778   0.7848
 EAS  H7   H   HCH2  0   0.186  -0.9355  -0.2799  -0.2035
 EAS  H8   H   HCR6  0   0.261  -5.3033   1.0138  -0.2409
 EAS  H9   H   HCH2  0   0.244  -2.7419   3.1932  -0.9981
 EAS  H10  H   HCH2  0   0.246  -1.3327   3.3837  -2.0299
 EAS  H11  H   HNH2  0   0.350   3.9330   3.3228  -0.1037
 EAS  H12  H   HNH2  0   0.339   3.9852   2.3479   1.1843
 EAS  H14  H   HCH1  0   0.256   2.7294   1.7649  -1.3752
 EAS  H15  H   HCH2  0   0.248   2.9554   0.0547   1.1328
 EAS  H16  H   HCH2  0   0.257   1.8949  -0.2958  -0.2119
 EAS  H17  H   HCH1  0   0.255  -0.8629   3.4988   0.4530
 EAS  H18  H   HCH2  0   0.229  -2.4993   1.9169   1.2426
 EAS  H19  H   HCH2  0   0.241  -0.9199   1.2993   1.7013
 EAS  H20  H   HCH2  0   0.238  -3.7598  -0.4550  -2.5628
 EAS  H21  H   HCH2  0   0.206  -2.3470  -1.3618  -2.0472
 EAS  H22  H   HCR5  0   0.284  -3.2563  -3.6382  -0.9707
 EAS  H23  H   HCR6  0   0.269  -7.1914  -3.0324   2.0169
 EAS  H24  H   HCR6  0   0.271  -8.1973  -0.8062   2.3713
 EAS  H25  H   HCH2  0   0.187  -1.2305   0.9547  -2.4389
 EAS  H26  H   HCH2  0   0.243  -2.8387   1.5566  -2.7916
 EAS  H27  H   HCR5  0   0.282   2.9692  -1.4106  -2.4410
 EAS  H28  H   HNH1  0   0.398   0.5520   1.8423  -1.4269
 EAS  H29  H   HNR5  0   0.411  -5.0800  -4.2808   0.6038
 EAS  C14  C   CH2   0  -0.349  -3.1888  -0.7512  -1.6762

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
 EAS  C3   N1   aromatic  1.365  0.020  1.365
 EAS  C3   C2   aromatic  1.368  0.020  1.368
 EAS  N1   C4   aromatic  1.362  0.020  1.362
 EAS  C12  C13  single    1.518  0.020  1.518
 EAS  C12  C11  single    1.528  0.020  1.528
 EAS  C2   C1   single    1.492  0.020  1.492
 EAS  C2   C9   aromatic  1.431  0.020  1.431
 EAS  C4   C5   aromatic  1.393  0.020  1.393
 EAS  C4   C9   aromatic  1.413  0.020  1.413
 EAS  C13  N3   single    1.450  0.020  1.450
 EAS  O    C10  double    1.225  0.020  1.225
 EAS  C1   C    single    1.539  0.020  1.539
 EAS  C5   C6   aromatic  1.380  0.020  1.380
 EAS  C9   C8   aromatic  1.399  0.020  1.399
 EAS  C11  N2   single    1.455  0.020  1.455
 EAS  C11  C24  single    1.526  0.020  1.526
 EAS  C10  N2   single    1.340  0.020  1.340
 EAS  C10  C    single    1.531  0.020  1.531
 EAS  N3   C14  single    1.450  0.020  1.450
 EAS  N3   C23  single    1.448  0.020  1.448
 EAS  C    N    single    1.443  0.020  1.443
 EAS  C14  C15  single    1.492  0.020  1.492
 EAS  C6   C7   aromatic  1.403  0.020  1.403
 EAS  C24  C23  single    1.523  0.020  1.523
 EAS  C8   C7   aromatic  1.377  0.020  1.377
 EAS  C16  C15  aromatic  1.366  0.020  1.366
 EAS  C16  N4   aromatic  1.366  0.020  1.366
 EAS  C15  C22  aromatic  1.432  0.020  1.432
 EAS  C7   CL   single    1.742  0.020  1.742
 EAS  N4   C17  aromatic  1.363  0.020  1.363
 EAS  C22  C17  aromatic  1.413  0.020  1.413
 EAS  C22  C21  aromatic  1.399  0.020  1.399
 EAS  C17  C18  aromatic  1.393  0.020  1.393
 EAS  C21  C20  aromatic  1.377  0.020  1.377
 EAS  C18  C19  aromatic  1.380  0.020  1.380
 EAS  C20  C19  aromatic  1.403  0.020  1.403
 EAS  C20  CL1  single    1.743  0.020  1.743
 EAS  N1   H1   single    0.860  0.020  1.020
 EAS  C5   H3   single    0.930  0.020  1.080
 EAS  C6   H4   single    0.930  0.020  1.080
 EAS  C8   H5   single    0.930  0.020  1.080
 EAS  C13  H6   single    0.970  0.020  1.090
 EAS  C13  H7   single    0.970  0.020  1.090
 EAS  C21  H8   single    0.930  0.020  1.080
 EAS  C24  H9   single    0.970  0.020  1.090
 EAS  C24  H10  single    0.970  0.020  1.090
 EAS  N    H11  single    0.890  0.020  1.040
 EAS  N    H12  single    0.890  0.020  1.040
 EAS  C    H14  single    0.970  0.020  1.090
 EAS  C1   H15  single    0.970  0.020  1.090
 EAS  C1   H16  single    0.970  0.020  1.090
 EAS  C11  H17  single    0.970  0.020  1.090
 EAS  C12  H18  single    0.970  0.020  1.090
 EAS  C12  H19  single    0.970  0.020  1.090
 EAS  C14  H20  single    0.970  0.020  1.090
 EAS  C14  H21  single    0.970  0.020  1.090
 EAS  C16  H22  single    0.930  0.020  1.080
 EAS  C18  H23  single    0.930  0.020  1.080
 EAS  C19  H24  single    0.930  0.020  1.080
 EAS  C23  H25  single    0.970  0.020  1.090
 EAS  C23  H26  single    0.970  0.020  1.090
 EAS  C3   H27  single    0.930  0.020  1.080
 EAS  N2   H28  single    0.860  0.020  1.020
 EAS  N4   H29  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
 EAS  H1   N1   C3   125.02  3.000
 EAS  H1   N1   C4   125.78  3.000
 EAS  C3   N1   C4   109.20  3.000
 EAS  C23  N3   C14  111.74  3.000
 EAS  C23  N3   C13  111.78  3.000
 EAS  C14  N3   C13  112.75  3.000
 EAS  C9   C4   C5   122.09  3.000
 EAS  C9   C4   N1   107.33  3.000
 EAS  C5   C4   N1   130.58  3.000
 EAS  H3   C5   C6   120.49  3.000
 EAS  H3   C5   C4   121.59  3.000
 EAS  C6   C5   C4   117.92  3.000
 EAS  H4   C6   C7   119.93  3.000
 EAS  H4   C6   C5   119.98  3.000
 EAS  C7   C6   C5   120.09  3.000
 EAS  CL   C7   C8   119.14  3.000
 EAS  CL   C7   C6   118.20  3.000
 EAS  C8   C7   C6   122.65  3.000
 EAS  H5   C8   C9   121.00  3.000
 EAS  H5   C8   C7   121.03  3.000
 EAS  C9   C8   C7   117.97  3.000
 EAS  N2   C10  O    123.39  3.000
 EAS  N2   C10  C    115.05  3.000
 EAS  O    C10  C    121.53  3.000
 EAS  H7   C13  H6   106.39  3.000
 EAS  H7   C13  C12  110.09  3.000
 EAS  H6   C13  C12  109.15  3.000
 EAS  H7   C13  N3   111.48  3.000
 EAS  H6   C13  N3   108.81  3.000
 EAS  C12  C13  N3   110.79  3.000
 EAS  C16  C15  C14  127.29  3.000
 EAS  C16  C15  C22  106.02  3.000
 EAS  C14  C15  C22  126.69  3.000
 EAS  N4   C17  C18  130.67  3.000
 EAS  C18  C17  C22  121.97  3.000
 EAS  N4   C17  C22  107.36  3.000
 EAS  CL1  C20  C19  118.20  3.000
 EAS  CL1  C20  C21  119.11  3.000
 EAS  C19  C20  C21  122.69  3.000
 EAS  H8   C21  C22  120.49  3.000
 EAS  H8   C21  C20  121.75  3.000
 EAS  C22  C21  C20  117.75  3.000
 EAS  C21  C22  C17  119.52  3.000
 EAS  C21  C22  C15  133.36  3.000
 EAS  C17  C22  C15  107.12  3.000
 EAS  H10  C24  H9   107.05  3.000
 EAS  H10  C24  C23  109.90  3.000
 EAS  H9   C24  C23  108.84  3.000
 EAS  H10  C24  C11  110.61  3.000
 EAS  H9   C24  C11  108.09  3.000
 EAS  C23  C24  C11  112.18  3.000
 EAS  H12  N    H11  105.85  3.000
 EAS  H12  N    C    109.43  3.000
 EAS  H11  N    C    109.99  3.000
 EAS  H14  C    C1   107.76  3.000
 EAS  H14  C    N    108.03  3.000
 EAS  C1   C    N    110.64  3.000
 EAS  H14  C    C10  108.99  3.000
 EAS  N    C    C10  113.61  3.000
 EAS  C1   C    C10  107.65  3.000
 EAS  H16  C1   H15  106.04  3.000
 EAS  H16  C1   C2   109.14  3.000
 EAS  H15  C1   C2   110.18  3.000
 EAS  H16  C1   C    108.65  3.000
 EAS  H15  C1   C    108.65  3.000
 EAS  C2   C1   C    113.88  3.000
 EAS  H17  C11  N2   107.92  3.000
 EAS  H17  C11  C12  109.33  3.000
 EAS  N2   C11  C12  111.93  3.000
 EAS  H17  C11  C24  109.09  3.000
 EAS  N2   C11  C24  109.55  3.000
 EAS  C12  C11  C24  108.97  3.000
 EAS  H19  C12  H18  107.09  3.000
 EAS  H19  C12  C11  110.59  3.000
 EAS  H18  C12  C11  108.34  3.000
 EAS  H19  C12  C13  110.12  3.000
 EAS  H18  C12  C13  108.96  3.000
 EAS  C11  C12  C13  111.61  3.000
 EAS  H22  C16  N4   120.53  3.000
 EAS  H22  C16  C15  129.19  3.000
 EAS  N4   C16  C15  110.28  3.000
 EAS  H23  C18  C19  120.48  3.000
 EAS  H23  C18  C17  121.62  3.000
 EAS  C19  C18  C17  117.90  3.000
 EAS  H24  C19  C18  119.90  3.000
 EAS  H24  C19  C20  119.93  3.000
 EAS  C18  C19  C20  120.17  3.000
 EAS  C9   C2   C3   105.81  3.000
 EAS  C9   C2   C1   128.09  3.000
 EAS  C3   C2   C1   126.10  3.000
 EAS  H26  C23  H25  105.74  3.000
 EAS  H26  C23  C24  109.10  3.000
 EAS  H25  C23  C24  110.36  3.000
 EAS  H26  C23  N3   108.63  3.000
 EAS  H25  C23  N3   111.76  3.000
 EAS  C24  C23  N3   111.07  3.000
 EAS  H27  C3   C2   129.07  3.000
 EAS  H27  C3   N1   120.51  3.000
 EAS  C2   C3   N1   110.42  3.000
 EAS  C2   C9   C8   133.47  3.000
 EAS  C8   C9   C4   119.28  3.000
 EAS  C2   C9   C4   107.25  3.000
 EAS  H28  N2   C11  118.33  3.000
 EAS  H28  N2   C10  117.65  3.000
 EAS  C11  N2   C10  124.02  3.000
 EAS  H29  N4   C16  124.99  3.000
 EAS  H29  N4   C17  125.77  3.000
 EAS  C16  N4   C17  109.22  3.000
 EAS  H21  C14  H20  105.96  3.000
 EAS  H21  C14  C15  109.43  3.000
 EAS  H20  C14  C15  109.60  3.000
 EAS  H21  C14  N3   112.30  3.000
 EAS  H20  C14  N3   107.14  3.000
 EAS  C15  C14  N3   112.18  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
 EAS  CONST_01  C9   C2   C3   N1      0.00   0.0  0
 EAS  CONST_02  C6   C5   C4   N1    180.00   0.0  0
 EAS  CONST_03  C2   C9   C4   N1      0.00   0.0  0
 EAS  CONST_04  C8   C9   C4   N1    180.00   0.0  0
 EAS  CONST_05  C2   C3   N1   C4      0.00   0.0  0
 EAS  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 EAS  CONST_07  C3   C2   C9   C4      0.00   0.0  0
 EAS  CONST_08  C7   C8   C9   C4      0.00   0.0  0
 EAS  CONST_09  C3   N1   C4   C5    180.00   0.0  0
 EAS  CONST_10  C2   C9   C4   C5    180.00   0.0  0
 EAS  CONST_11  C8   C9   C4   C5      0.00   0.0  0
 EAS  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 EAS  CONST_13  C9   C4   C5   C6      0.00   0.0  0
 EAS  CONST_14  C9   C8   C7   C6      0.00   0.0  0
 EAS  CONST_15  C2   C9   C8   C7    180.00   0.0  0
 EAS  CONST_16  C3   C2   C9   C8    180.00   0.0  0
 EAS  CONST_17  C17  N4   C16  C15     0.00   0.0  0
 EAS  CONST_18  N4   C17  C22  C15     0.00   0.0  0
 EAS  CONST_19  C18  C17  C22  C15   180.00   0.0  0
 EAS  CONST_20  C20  C21  C22  C15   180.00   0.0  0
 EAS  CONST_21  C16  C15  C22  C17     0.00   0.0  0
 EAS  CONST_22  C20  C21  C22  C17     0.00   0.0  0
 EAS  CONST_23  C20  C19  C18  C17     0.00   0.0  0
 EAS  CONST_24  C16  C15  C22  C21   180.00   0.0  0
 EAS  CONST_25  N4   C17  C22  C21   180.00   0.0  0
 EAS  CONST_26  C18  C17  C22  C21     0.00   0.0  0
 EAS  CONST_27  C18  C19  C20  C21     0.00   0.0  0
 EAS  CONST_28  N4   C16  C15  C22     0.00   0.0  0
 EAS  CONST_29  C16  N4   C17  C22     0.00   0.0  0
 EAS  CONST_30  C19  C18  C17  C22     0.00   0.0  0
 EAS  CONST_31  C19  C20  C21  C22     0.00   0.0  0
 EAS  CONST_32  C18  C17  N4   C16   180.00   0.0  0
 EAS  CONST_33  N4   C17  C18  C19   180.00   0.0  0
 EAS  CONST_34  C9   C4   N1   C3      0.00   0.0  0
 EAS  CONST_35  C1   C2   C3   N1    180.00   0.0  0
 EAS  CONST_36  C1   C2   C9   C4    180.00   0.0  0
 EAS  CONST_37  CL   C7   C6   C5    180.00   0.0  0
 EAS  CONST_38  C1   C2   C9   C8      0.00   0.0  0
 EAS  CONST_39  C14  C15  C22  C17   180.00   0.0  0
 EAS  CONST_40  C14  C15  C22  C21     0.00   0.0  0
 EAS  CONST_41  CL1  C20  C21  C22   180.00   0.0  0
 EAS  CONST_42  N4   C16  C15  C14   180.00   0.0  0
 EAS  CONST_43  CL1  C20  C19  C18   180.00   0.0  0
 EAS  CONST_44  CL   C7   C8   C9    180.00   0.0  0
 EAS  CONST_45  H3   C5   C4   N1      0.00   0.0  0
 EAS  CONST_46  H27  C3   N1   C4    180.00   0.0  0
 EAS  CONST_47  H4   C6   C5   C4    180.00   0.0  0
 EAS  CONST_48  H5   C8   C9   C4    180.00   0.0  0
 EAS  CONST_49  H1   N1   C4   C5      0.00   0.0  0
 EAS  CONST_50  H29  N4   C16  C15   180.00   0.0  0
 EAS  CONST_51  H8   C21  C22  C15     0.00   0.0  0
 EAS  CONST_52  H22  C16  N4   C17   180.00   0.0  0
 EAS  CONST_53  H24  C19  C18  C17   180.00   0.0  0
 EAS  CONST_54  H23  C18  C19  C20   180.00   0.0  0
 EAS  CONST_55  C11  N2   C10  C     180.00   0.0  0
 EAS  CONST_56  C11  N2   C10  O       0.00   0.0  0
 EAS  CONST_57  H28  N2   C10  C       0.00   0.0  0
 EAS  Var_01    C11  C12  C13  N3    -57.05  30.0  1
 EAS  Var_02    C11  C24  C23  N3     55.12  30.0  1
 EAS  Var_03    C24  C23  N3   C13   -58.72  30.0  1
 EAS  Var_04    C23  N3   C13  C12    59.84  30.0  1
 EAS  Var_05    C16  C15  C14  N3   -133.77  30.0  2
 EAS  Var_06    C15  C14  N3   C13    64.44  30.0  3
 EAS  Var_07    C3   C2   C1   C     -95.37  30.0  2

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
 EAS  chir_01  C    C1  C10  N    negativ
 EAS  chir_02  C11  N2  C12  C24  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
 EAS  plan-1  C15  0.020
 EAS  plan-1  C17  0.020
 EAS  plan-1  C20  0.020
 EAS  plan-1  C21  0.020
 EAS  plan-1  C22  0.020
 EAS  plan-1  C16  0.020
 EAS  plan-1  C18  0.020
 EAS  plan-1  C19  0.020
 EAS  plan-1  N4   0.020
 EAS  plan-1  CL1  0.020
 EAS  plan-1  H8   0.020
 EAS  plan-1  H22  0.020
 EAS  plan-1  H23  0.020
 EAS  plan-1  H24  0.020
 EAS  plan-1  H29  0.020
 EAS  plan-1  C14  0.020
 EAS  plan-2  N1   0.020
 EAS  plan-2  C4   0.020
 EAS  plan-2  C5   0.020
 EAS  plan-2  C6   0.020
 EAS  plan-2  C7   0.020
 EAS  plan-2  C8   0.020
 EAS  plan-2  C1   0.020
 EAS  plan-2  C2   0.020
 EAS  plan-2  C3   0.020
 EAS  plan-2  C9   0.020
 EAS  plan-2  CL   0.020
 EAS  plan-2  H1   0.020
 EAS  plan-2  H3   0.020
 EAS  plan-2  H4   0.020
 EAS  plan-2  H5   0.020
 EAS  plan-2  H27  0.020
 EAS  plan-3  C10  0.020
 EAS  plan-3  C    0.020
 EAS  plan-3  O    0.020
 EAS  plan-3  C11  0.020
 EAS  plan-3  N2   0.020
 EAS  plan-3  H28  0.020

