# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:41:54 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c[nH]c2c1
#
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
 EAV  EAV  N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide  ligand  63  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_EAV
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
 EAV  N1   N   NH1   0  -0.637   0.5148   1.9204  -0.2357
 EAV  N3   N   NR15  0  -0.686  -6.8958   0.5134  -1.0461
 EAV  C4   C   CR56  0   0.003   6.0689   0.3375   0.0818
 EAV  C5   C   CR5   0   0.007   4.9852   1.0876   0.6481
 EAV  C6   C   CH2   0  -0.544   3.8500   1.7303  -0.0774
 EAV  C7   C   CH1   0  -0.215   2.6531   0.7754  -0.2727
 EAV  C8   C   C     0   0.563   1.5471   1.5323  -0.9945
 EAV  C10  C   CH2   0  -0.435  -1.5826   1.8902  -1.5490
 EAV  C13  C   CR5   0  -0.025  -5.1651   0.4115   0.3749
 EAV  C15  C   CR56  0   0.361  -7.0284  -0.6740  -0.3937
 EAV  C17  C   CR16  0  -0.248  -7.8644  -2.7912   0.2899
 EAV  C20  C   CR56  0   0.024  -5.9502  -0.7752   0.5156
 EAV  C21  C   CH2   0  -0.293  -2.1287   2.3634   1.2398
 EAV  C22  C   CH2   0  -0.467  -1.3229   3.3722   0.4330
 EAV  C24  C   CR56  0   0.372   6.8758  -0.1051   1.1510
 EAV  N    N   NH2   0  -0.788   2.9369  -0.4325  -1.0231
 EAV  O    O   O     0  -0.509   1.6398   1.7931  -2.1881
 EAV  C1   C   CR6   0   0.072   8.3923  -1.1867  -0.3428
 EAV  C11  C   CH2   0  -0.287  -2.3642   0.9349  -0.6638
 EAV  C14  C   CR15  0  -0.061  -5.7831   1.1605  -0.5874
 EAV  C16  C   CR16  0  -0.304  -7.9892  -1.6752  -0.5130
 EAV  C18  C   CR6   0  -0.046  -6.7960  -2.8940   1.1925
 EAV  C19  C   CR16  0  -0.340  -5.8389  -1.9119   1.3247
 EAV  C2   C   CR16  0  -0.302   7.5939  -0.7434  -1.4194
 EAV  C23  C   CR15  0  -0.084   5.1802   1.0630   2.0014
 EAV  C25  C   CR16  0  -0.362   8.0307  -0.8637   0.9525
 EAV  C3   C   CR16  0  -0.363   6.4510   0.0024  -1.2237
 EAV  C9   C   CH1   0  -0.101  -0.5903   2.7227  -0.7367
 EAV  N2   N   NT    0  -0.416  -3.0641   1.6533   0.3880
 EAV  N4   N   NR15  0  -0.688   6.3071   0.3497   2.3029
 EAV  CL   CL  CL    0  -0.149  -6.6848  -4.3248   2.1793
 EAV  H1   H   HNH1  0   0.399   0.5122   1.6493   0.7345
 EAV  H2   H   HNR5  0   0.411  -7.5072   0.8612  -1.7654
 EAV  H3   H   HCH2  0   0.250   3.5120   2.6125   0.4740
 EAV  H4   H   HCH2  0   0.243   4.1807   2.0858  -1.0581
 EAV  H5   H   HCH1  0   0.253   2.3064   0.4740   0.7205
 EAV  H6   H   HCH2  0   0.242  -1.0659   1.3370  -2.3345
 EAV  H7   H   HCH2  0   0.229  -2.2804   2.5722  -2.0428
 EAV  H8   H   HCR6  0   0.271  -8.5918  -3.5884   0.2224
 EAV  H9   H   HCH2  0   0.189  -1.4532   1.6668   1.7701
 EAV  H10  H   HCH2  0   0.245  -2.6861   2.8942   2.0151
 EAV  H11  H   HCH2  0   0.244  -2.0030   4.1256   0.0300
 EAV  H12  H   HCH2  0   0.248  -0.6186   3.8937   1.0856
 EAV  H13  H   HNH2  0   0.340   3.2795  -0.1892  -1.9450
 EAV  H14  H   HNH2  0   0.357   3.6807  -0.9462  -0.5662
 EAV  H16  H   HCH3  0   0.241  10.3483  -1.4375  -1.2128
 EAV  H17  H   HCH3  0   0.241  10.1195  -2.3041   0.3029
 EAV  H18  H   HCH3  0   0.241   9.3867  -2.9037  -1.1826
 EAV  H19  H   HCH2  0   0.244  -3.0927   0.3939  -1.2695
 EAV  H20  H   HCH2  0   0.193  -1.6860   0.1744  -0.2370
 EAV  H23  H   HCR5  0   0.280  -5.5002   2.1194  -0.9908
 EAV  H24  H   HCR6  0   0.270  -8.8115  -1.5907  -1.2114
 EAV  H25  H   HCR6  0   0.263  -5.0283  -2.0197   2.0343
 EAV  H26  H   HCR6  0   0.238   7.8925  -1.0001  -2.4292
 EAV  H27  H   HCR5  0   0.278   4.5913   1.5139   2.7852
 EAV  H28  H   HCR6  0   0.250   8.6318  -1.1913   1.7931
 EAV  H29  H   HCR6  0   0.234   5.8633   0.3249  -2.0749
 EAV  H30  H   HCH1  0   0.257  -0.1693   3.5050  -1.3724
 EAV  H32  H   HNR5  0   0.407   6.6677   0.2080   3.2312
 EAV  C12  C   CH2   0  -0.338  -3.9387   0.7808   1.1463
 EAV  C    C   CH3   0  -0.725   9.6251  -1.9998  -0.6191
 EAV  H21  H   HCH2  0   0.245  -4.2264   1.3037   2.0641
 EAV  H22  H   HCH2  0   0.203  -3.4190  -0.1350   1.4788

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
 EAV  C23  N4   aromatic  1.367  0.020  1.367
 EAV  C23  C5   aromatic  1.367  0.020  1.367
 EAV  N4   C24  aromatic  1.363  0.020  1.363
 EAV  C22  C21  single    1.523  0.020  1.523
 EAV  C22  C9   single    1.525  0.020  1.525
 EAV  O    C8   double    1.225  0.020  1.225
 EAV  C21  N2   single    1.451  0.020  1.451
 EAV  C5   C6   single    1.493  0.020  1.493
 EAV  C5   C4   aromatic  1.435  0.020  1.435
 EAV  C6   C7   single    1.544  0.020  1.544
 EAV  C9   N1   single    1.455  0.020  1.455
 EAV  C9   C10  single    1.529  0.020  1.529
 EAV  C8   N1   single    1.339  0.020  1.339
 EAV  C8   C7   single    1.522  0.020  1.522
 EAV  C24  C4   aromatic  1.411  0.020  1.411
 EAV  C24  C25  aromatic  1.396  0.020  1.396
 EAV  N2   C12  single    1.450  0.020  1.450
 EAV  N2   C11  single    1.453  0.020  1.453
 EAV  C4   C3   aromatic  1.401  0.020  1.401
 EAV  C7   N    single    1.450  0.020  1.450
 EAV  C12  C13  single    1.495  0.020  1.495
 EAV  C10  C11  single    1.519  0.020  1.519
 EAV  C25  C1   aromatic  1.383  0.020  1.383
 EAV  C14  C13  aromatic  1.367  0.020  1.367
 EAV  C14  N3   aromatic  1.366  0.020  1.366
 EAV  C13  C20  aromatic  1.430  0.020  1.430
 EAV  C3   C2   aromatic  1.379  0.020  1.379
 EAV  C1   C2   aromatic  1.412  0.020  1.412
 EAV  C1   C    single    1.502  0.020  1.502
 EAV  N3   C15  aromatic  1.361  0.020  1.361
 EAV  C20  C15  aromatic  1.414  0.020  1.414
 EAV  C20  C19  aromatic  1.400  0.020  1.400
 EAV  C15  C16  aromatic  1.393  0.020  1.393
 EAV  C19  C18  aromatic  1.378  0.020  1.378
 EAV  C16  C17  aromatic  1.380  0.020  1.380
 EAV  C18  C17  aromatic  1.402  0.020  1.402
 EAV  C18  CL   single    1.742  0.020  1.742
 EAV  N1   H1   single    0.860  0.020  1.020
 EAV  N3   H2   single    0.860  0.020  1.020
 EAV  C6   H3   single    0.970  0.020  1.090
 EAV  C6   H4   single    0.970  0.020  1.090
 EAV  C7   H5   single    0.970  0.020  1.090
 EAV  C10  H6   single    0.970  0.020  1.090
 EAV  C10  H7   single    0.970  0.020  1.090
 EAV  C17  H8   single    0.930  0.020  1.080
 EAV  C21  H9   single    0.970  0.020  1.090
 EAV  C21  H10  single    0.970  0.020  1.090
 EAV  C22  H11  single    0.970  0.020  1.090
 EAV  C22  H12  single    0.970  0.020  1.090
 EAV  N    H13  single    0.890  0.020  1.040
 EAV  N    H14  single    0.890  0.020  1.040
 EAV  C    H16  single    0.970  0.020  1.090
 EAV  C    H17  single    0.970  0.020  1.090
 EAV  C    H18  single    0.970  0.020  1.090
 EAV  C11  H19  single    0.970  0.020  1.090
 EAV  C11  H20  single    0.970  0.020  1.090
 EAV  C12  H21  single    0.970  0.020  1.090
 EAV  C12  H22  single    0.970  0.020  1.090
 EAV  C14  H23  single    0.930  0.020  1.080
 EAV  C16  H24  single    0.930  0.020  1.080
 EAV  C19  H25  single    0.930  0.020  1.080
 EAV  C2   H26  single    0.930  0.020  1.080
 EAV  C23  H27  single    0.930  0.020  1.080
 EAV  C25  H28  single    0.930  0.020  1.080
 EAV  C3   H29  single    0.930  0.020  1.080
 EAV  C9   H30  single    0.970  0.020  1.090
 EAV  N4   H32  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
 EAV  H1   N1   C9   118.57  3.000
 EAV  H1   N1   C8   118.02  3.000
 EAV  C9   N1   C8   123.40  3.000
 EAV  H2   N3   C14  124.83  3.000
 EAV  H2   N3   C15  125.80  3.000
 EAV  C14  N3   C15  109.37  3.000
 EAV  C3   C4   C24  118.37  3.000
 EAV  C3   C4   C5   134.35  3.000
 EAV  C24  C4   C5   107.28  3.000
 EAV  C23  C5   C6   126.67  3.000
 EAV  C6   C5   C4   127.43  3.000
 EAV  C23  C5   C4   105.87  3.000
 EAV  H4   C6   H3   106.45  3.000
 EAV  H4   C6   C7   108.78  3.000
 EAV  H3   C6   C7   108.85  3.000
 EAV  H4   C6   C5   110.22  3.000
 EAV  H3   C6   C5   109.71  3.000
 EAV  C7   C6   C5   112.63  3.000
 EAV  H5   C7   N    107.59  3.000
 EAV  H5   C7   C8   109.70  3.000
 EAV  N    C7   C8   108.12  3.000
 EAV  H5   C7   C6   107.53  3.000
 EAV  N    C7   C6   115.41  3.000
 EAV  C8   C7   C6   108.41  3.000
 EAV  O    C8   C7   120.85  3.000
 EAV  C7   C8   N1   115.83  3.000
 EAV  O    C8   N1   123.29  3.000
 EAV  H7   C10  H6   107.06  3.000
 EAV  H7   C10  C9   108.33  3.000
 EAV  H6   C10  C9   110.57  3.000
 EAV  H7   C10  C11  109.09  3.000
 EAV  H6   C10  C11  110.14  3.000
 EAV  C9   C10  C11  111.52  3.000
 EAV  C14  C13  C12  126.77  3.000
 EAV  C14  C13  C20  106.01  3.000
 EAV  C12  C13  C20  127.20  3.000
 EAV  C16  C15  C20  121.98  3.000
 EAV  C16  C15  N3   130.79  3.000
 EAV  C20  C15  N3   107.23  3.000
 EAV  H8   C17  C18  119.91  3.000
 EAV  H8   C17  C16  119.92  3.000
 EAV  C18  C17  C16  120.16  3.000
 EAV  C19  C20  C15  119.37  3.000
 EAV  C19  C20  C13  133.41  3.000
 EAV  C15  C20  C13  107.22  3.000
 EAV  H10  C21  H9   106.11  3.000
 EAV  H10  C21  N2   109.00  3.000
 EAV  H9   C21  N2   111.54  3.000
 EAV  H10  C21  C22  108.92  3.000
 EAV  H9   C21  C22  110.38  3.000
 EAV  N2   C21  C22  110.76  3.000
 EAV  H12  C22  H11  107.01  3.000
 EAV  H12  C22  C9   110.59  3.000
 EAV  H11  C22  C9   108.05  3.000
 EAV  H12  C22  C21  109.93  3.000
 EAV  H11  C22  C21  108.84  3.000
 EAV  C9   C22  C21  112.24  3.000
 EAV  N4   C24  C25  130.30  3.000
 EAV  C25  C24  C4   122.41  3.000
 EAV  N4   C24  C4   107.29  3.000
 EAV  H14  N    H13  106.49  3.000
 EAV  H14  N    C7   109.44  3.000
 EAV  H13  N    C7   109.69  3.000
 EAV  C25  C1   C2   119.54  3.000
 EAV  C2   C1   C    119.59  3.000
 EAV  C25  C1   C    120.87  3.000
 EAV  H20  C11  H19  106.44  3.000
 EAV  H20  C11  N2   110.87  3.000
 EAV  H19  C11  N2   108.99  3.000
 EAV  H20  C11  C10  110.01  3.000
 EAV  H19  C11  C10  109.39  3.000
 EAV  N2   C11  C10  111.02  3.000
 EAV  H23  C14  C13  129.21  3.000
 EAV  H23  C14  N3   120.61  3.000
 EAV  C13  C14  N3   110.18  3.000
 EAV  H24  C16  C17  120.48  3.000
 EAV  H24  C16  C15  121.55  3.000
 EAV  C17  C16  C15  117.97  3.000
 EAV  CL   C18  C19  119.14  3.000
 EAV  CL   C18  C17  118.26  3.000
 EAV  C19  C18  C17  122.60  3.000
 EAV  H25  C19  C18  120.80  3.000
 EAV  H25  C19  C20  121.28  3.000
 EAV  C18  C19  C20  117.92  3.000
 EAV  H26  C2   C3   119.26  3.000
 EAV  H26  C2   C1   118.70  3.000
 EAV  C3   C2   C1   122.04  3.000
 EAV  H27  C23  N4   120.51  3.000
 EAV  H27  C23  C5   129.30  3.000
 EAV  N4   C23  C5   110.19  3.000
 EAV  H28  C25  C1   120.71  3.000
 EAV  H28  C25  C24  120.84  3.000
 EAV  C1   C25  C24  118.44  3.000
 EAV  H29  C3   C2   119.94  3.000
 EAV  H29  C3   C4   120.86  3.000
 EAV  C2   C3   C4   119.19  3.000
 EAV  H30  C9   C22  109.05  3.000
 EAV  H30  C9   C10  109.32  3.000
 EAV  C22  C9   C10  109.12  3.000
 EAV  H30  C9   N1   107.61  3.000
 EAV  C10  C9   N1   112.07  3.000
 EAV  C22  C9   N1   109.61  3.000
 EAV  C12  N2   C11  111.82  3.000
 EAV  C11  N2   C21  110.88  3.000
 EAV  C12  N2   C21  112.11  3.000
 EAV  H32  N4   C23  124.92  3.000
 EAV  H32  N4   C24  125.69  3.000
 EAV  C23  N4   C24  109.37  3.000
 EAV  H22  C12  H21  105.51  3.000
 EAV  H22  C12  N2   111.88  3.000
 EAV  H21  C12  N2   108.04  3.000
 EAV  H22  C12  C13  109.67  3.000
 EAV  H21  C12  C13  109.57  3.000
 EAV  N2   C12  C13  111.94  3.000
 EAV  H18  C    H17  107.74  3.000
 EAV  H18  C    H16  106.89  3.000
 EAV  H17  C    H16  107.67  3.000
 EAV  H18  C    C1   111.34  3.000
 EAV  H17  C    C1   111.58  3.000
 EAV  H16  C    C1   111.40  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
 EAV  CONST_01  C20  C13  C14  N3     0.00   0.0  0
 EAV  CONST_02  C13  C20  C15  N3     0.00   0.0  0
 EAV  CONST_03  C19  C20  C15  N3   180.00   0.0  0
 EAV  CONST_04  C17  C16  C15  N3   180.00   0.0  0
 EAV  CONST_05  N4   C23  C5   C4     0.00   0.0  0
 EAV  CONST_06  C23  N4   C24  C4     0.00   0.0  0
 EAV  CONST_07  C1   C25  C24  C4     0.00   0.0  0
 EAV  CONST_08  C1   C2   C3   C4     0.00   0.0  0
 EAV  CONST_09  C24  N4   C23  C5     0.00   0.0  0
 EAV  CONST_10  N4   C24  C4   C5     0.00   0.0  0
 EAV  CONST_11  C25  C24  C4   C5   180.00   0.0  0
 EAV  CONST_12  C2   C3   C4   C5   180.00   0.0  0
 EAV  CONST_13  C15  N3   C14  C13    0.00   0.0  0
 EAV  CONST_14  C16  C15  C20  C13  180.00   0.0  0
 EAV  CONST_15  C18  C19  C20  C13  180.00   0.0  0
 EAV  CONST_16  C14  C13  C20  C15    0.00   0.0  0
 EAV  CONST_17  C18  C19  C20  C15    0.00   0.0  0
 EAV  CONST_18  C18  C17  C16  C15    0.00   0.0  0
 EAV  CONST_19  C20  C15  C16  C17    0.00   0.0  0
 EAV  CONST_20  C20  C19  C18  C17    0.00   0.0  0
 EAV  CONST_21  C14  N3   C15  C20    0.00   0.0  0
 EAV  CONST_22  C23  C5   C4   C24    0.00   0.0  0
 EAV  CONST_23  C2   C3   C4   C24    0.00   0.0  0
 EAV  CONST_24  C2   C1   C25  C24    0.00   0.0  0
 EAV  CONST_25  N4   C24  C25  C1   180.00   0.0  0
 EAV  CONST_26  C19  C20  C13  C14  180.00   0.0  0
 EAV  CONST_27  C16  C15  N3   C14  180.00   0.0  0
 EAV  CONST_28  C19  C20  C15  C16    0.00   0.0  0
 EAV  CONST_29  C19  C18  C17  C16    0.00   0.0  0
 EAV  CONST_30  C25  C24  N4   C23  180.00   0.0  0
 EAV  CONST_31  C3   C4   C5   C23  180.00   0.0  0
 EAV  CONST_32  C3   C4   C24  C25    0.00   0.0  0
 EAV  CONST_33  C3   C2   C1   C25    0.00   0.0  0
 EAV  CONST_34  N4   C24  C4   C3   180.00   0.0  0
 EAV  CONST_35  C12  C13  C14  N3   180.00   0.0  0
 EAV  CONST_36  N4   C23  C5   C6   180.00   0.0  0
 EAV  CONST_37  C24  C4   C5   C6   180.00   0.0  0
 EAV  CONST_38  C3   C4   C5   C6     0.00   0.0  0
 EAV  CONST_39  C12  C13  C20  C15  180.00   0.0  0
 EAV  CONST_40  CL   C18  C19  C20  180.00   0.0  0
 EAV  CONST_41  C    C1   C25  C24  180.00   0.0  0
 EAV  CONST_42  C3   C2   C1   C    180.00   0.0  0
 EAV  CONST_43  C19  C20  C13  C12    0.00   0.0  0
 EAV  CONST_44  CL   C18  C17  C16  180.00   0.0  0
 EAV  CONST_45  H24  C16  C15  N3     0.00   0.0  0
 EAV  CONST_46  H27  C23  C5   C4   180.00   0.0  0
 EAV  CONST_47  H32  N4   C24  C4   180.00   0.0  0
 EAV  CONST_48  H28  C25  C24  C4   180.00   0.0  0
 EAV  CONST_49  H26  C2   C3   C4   180.00   0.0  0
 EAV  CONST_50  H29  C3   C4   C5     0.00   0.0  0
 EAV  CONST_51  H2   N3   C14  C13  180.00   0.0  0
 EAV  CONST_52  H25  C19  C20  C13    0.00   0.0  0
 EAV  CONST_53  H23  C14  N3   C15  180.00   0.0  0
 EAV  CONST_54  H8   C17  C16  C15  180.00   0.0  0
 EAV  CONST_55  C9   N1   C8   C7   180.00   0.0  0
 EAV  CONST_56  C9   N1   C8   O      0.00   0.0  0
 EAV  CONST_57  H1   N1   C8   C7     0.00   0.0  0
 EAV  Var_01    C21  N2   C11  C10  -60.82  30.0  1
 EAV  Var_02    C11  N2   C21  C22   59.97  30.0  1
 EAV  Var_03    N2   C21  C22  C9   -56.07  30.0  1
 EAV  Var_04    N2   C11  C10  C9    57.02  30.0  1
 EAV  Var_05    N2   C12  C13  C20  152.68  30.0  1
 EAV  Var_06    C7   C6   C5   C4    88.32  30.0  2
 EAV  Var_07    H16  C    C1   C2    61.86  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
 EAV  chir_01  C7  C6  C8   N    negativ
 EAV  chir_02  C9  N1  C22  C10  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
 EAV  plan-1  N3   0.020
 EAV  plan-1  C13  0.020
 EAV  plan-1  C15  0.020
 EAV  plan-1  C17  0.020
 EAV  plan-1  C20  0.020
 EAV  plan-1  C14  0.020
 EAV  plan-1  C16  0.020
 EAV  plan-1  C18  0.020
 EAV  plan-1  C19  0.020
 EAV  plan-1  CL   0.020
 EAV  plan-1  H2   0.020
 EAV  plan-1  H8   0.020
 EAV  plan-1  H23  0.020
 EAV  plan-1  H24  0.020
 EAV  plan-1  H25  0.020
 EAV  plan-1  C12  0.020
 EAV  plan-2  C4   0.020
 EAV  plan-2  C5   0.020
 EAV  plan-2  C6   0.020
 EAV  plan-2  C24  0.020
 EAV  plan-2  C1   0.020
 EAV  plan-2  C2   0.020
 EAV  plan-2  C23  0.020
 EAV  plan-2  C25  0.020
 EAV  plan-2  C3   0.020
 EAV  plan-2  N4   0.020
 EAV  plan-2  H26  0.020
 EAV  plan-2  H27  0.020
 EAV  plan-2  H28  0.020
 EAV  plan-2  H29  0.020
 EAV  plan-2  H32  0.020
 EAV  plan-2  C    0.020
 EAV  plan-3  N1   0.020
 EAV  plan-3  C7   0.020
 EAV  plan-3  C8   0.020
 EAV  plan-3  O    0.020
 EAV  plan-3  C9   0.020
 EAV  plan-3  H1   0.020

