# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:47:59 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 6-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]c2cc(Cl)ccc12)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
 EC4  EC4  6-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_EC4
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
 EC4  N1   N   NR15  0  -0.686   5.6659  -2.4383   0.4549
 EC4  N3   N   NT    0  -0.407  -3.1247   0.2626  -0.7705
 EC4  C4   C   CR56  0   0.359   6.5454  -1.4025   0.3937
 EC4  C5   C   CR16  0  -0.267   7.9183  -1.4069   0.1545
 EC4  C6   C   CR6   0  -0.067   8.5469  -0.1805   0.1618
 EC4  C7   C   CR16  0  -0.226   7.8625   1.0205   0.3983
 EC4  C8   C   CR16  0  -0.381   6.5026   1.0048   0.6314
 EC4  C10  C   C     0   0.554   1.4240   1.6576   0.1355
 EC4  C13  C   CH2   0  -0.283  -2.2570   1.2108  -1.4440
 EC4  C15  C   CR5   0  -0.012  -4.8773  -1.4149  -1.0570
 EC4  C17  C   CR56  0   0.361  -6.7209  -2.0205   0.1561
 EC4  C20  C   CR6   0  -0.045  -7.2446   0.4449   1.2223
 EC4  C21  C   CR16  0  -0.332  -6.1559   0.3309   0.3862
 EC4  C22  C   CR56  0   0.027  -5.8888  -0.9256  -0.1692
 EC4  C24  C   CH2   0  -0.454  -1.8691   0.5003   1.3130
 EC4  N    N   NH2   0  -0.787   3.5046   1.5775  -1.0923
 EC4  C    C   CH1   0  -0.218   2.6365   0.8090  -0.2272
 EC4  O    O   O     0  -0.502   1.5226   2.8594   0.3444
 EC4  C1   C   CH2   0  -0.545   3.2823   0.3045   1.0850
 EC4  C11  C   CH1   0  -0.110  -0.9769   1.5746   0.6975
 EC4  C12  C   CH2   0  -0.428  -1.7187   2.2393  -0.4630
 EC4  C16  C   CR15  0  -0.079  -5.1283  -2.7481  -1.2161
 EC4  C18  C   CR16  0  -0.307  -7.8159  -1.8884   1.0069
 EC4  C19  C   CR16  0  -0.245  -8.0745  -0.6406   1.5380
 EC4  C2   C   CR5   0   0.012   4.4496  -0.5924   0.8401
 EC4  C23  C   CH2   0  -0.288  -2.4132  -0.4592   0.2641
 EC4  C3   C   CR15  0  -0.075   4.4164  -1.9544   0.7231
 EC4  C9   C   CR56  0   0.025   5.8164  -0.2146   0.6304
 EC4  N2   N   NH1   0  -0.633   0.2771   0.9774   0.2679
 EC4  N4   N   NR15  0  -0.687  -6.2322  -3.1115  -0.4980
 EC4  CL   CL  CL    0  -0.142  10.2595  -0.1124  -0.1304
 EC4  CL1  CL  CL    0  -0.152  -7.6102   1.9945   1.9308
 EC4  H1   H   HNR5  0   0.413   5.8969  -3.4117   0.3470
 EC4  H3   H   HCR6  0   0.282   8.4620  -2.3243  -0.0282
 EC4  H4   H   HCR6  0   0.269   8.4037   1.9566   0.3965
 EC4  H5   H   HCR6  0   0.251   5.9840   1.9368   0.8186
 EC4  H6   H   HCH2  0   0.188  -1.4181   0.7042  -1.9554
 EC4  H7   H   HCH2  0   0.237  -2.8315   1.7203  -2.2213
 EC4  H8   H   HCR6  0   0.261  -5.5107   1.1726   0.1739
 EC4  H9   H   HCH2  0   0.245  -1.3260  -0.0552   2.0814
 EC4  H10  H   HCH2  0   0.243  -2.7105   0.9936   1.8044
 EC4  H11  H   HNH2  0   0.341   3.8167   2.4115  -0.6098
 EC4  H12  H   HNH2  0   0.357   4.3345   1.0385  -1.3055
 EC4  H14  H   HCH1  0   0.255   2.3039  -0.0717  -0.7858
 EC4  H15  H   HCH2  0   0.248   3.5886   1.1686   1.6830
 EC4  H16  H   HCH2  0   0.253   2.5299  -0.2297   1.6713
 EC4  H17  H   HCH1  0   0.257  -0.7451   2.3269   1.4538
 EC4  H18  H   HCH2  0   0.240  -1.0636   2.9441  -0.9782
 EC4  H19  H   HCH2  0   0.229  -2.5553   2.8129  -0.0545
 EC4  H20  H   HCH2  0   0.238  -4.2280   0.0120  -2.4911
 EC4  H21  H   HCH2  0   0.206  -3.0946  -1.3016  -2.2171
 EC4  H22  H   HCR5  0   0.285  -4.5920  -3.4772  -1.8035
 EC4  H23  H   HCR6  0   0.269  -8.4500  -2.7311   1.2514
 EC4  H24  H   HCR6  0   0.271  -8.9159  -0.5010   2.2028
 EC4  H25  H   HCH2  0   0.252  -3.0953  -1.1615   0.7457
 EC4  H26  H   HCH2  0   0.186  -1.5966  -1.0720  -0.1648
 EC4  H27  H   HCR5  0   0.285   3.5788  -2.6278   0.8174
 EC4  H28  H   HNH1  0   0.396   0.2821  -0.0055   0.0464
 EC4  H29  H   HNR5  0   0.411  -6.6122  -4.0419  -0.4551
 EC4  C14  C   CH2   0  -0.346  -3.7957  -0.6182  -1.7069

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
 EC4  N1   C3   aromatic  1.367  0.020  1.367
 EC4  N1   C4   aromatic  1.360  0.020  1.360
 EC4  C3   C2   aromatic  1.367  0.020  1.367
 EC4  C24  C23  single    1.522  0.020  1.522
 EC4  C24  C11  single    1.526  0.020  1.526
 EC4  O    C10  double    1.224  0.020  1.224
 EC4  C23  N3   single    1.448  0.020  1.448
 EC4  C4   C5   aromatic  1.394  0.020  1.394
 EC4  C4   C9   aromatic  1.414  0.020  1.414
 EC4  C2   C1   single    1.492  0.020  1.492
 EC4  C2   C9   aromatic  1.433  0.020  1.433
 EC4  C5   C6   aromatic  1.378  0.020  1.378
 EC4  C1   C    single    1.547  0.020  1.547
 EC4  C11  N2   single    1.454  0.020  1.454
 EC4  C11  C12  single    1.529  0.020  1.529
 EC4  C10  N2   single    1.340  0.020  1.340
 EC4  C10  C    single    1.524  0.020  1.524
 EC4  N3   C14  single    1.450  0.020  1.450
 EC4  N3   C13  single    1.451  0.020  1.451
 EC4  C9   C8   aromatic  1.399  0.020  1.399
 EC4  C14  C15  single    1.492  0.020  1.492
 EC4  C    N    single    1.447  0.020  1.447
 EC4  C12  C13  single    1.520  0.020  1.520
 EC4  C6   CL   single    1.739  0.020  1.739
 EC4  C6   C7   aromatic  1.402  0.020  1.402
 EC4  C16  C15  aromatic  1.366  0.020  1.366
 EC4  C16  N4   aromatic  1.366  0.020  1.366
 EC4  C15  C22  aromatic  1.432  0.020  1.432
 EC4  C8   C7   aromatic  1.380  0.020  1.380
 EC4  N4   C17  aromatic  1.363  0.020  1.363
 EC4  C22  C17  aromatic  1.413  0.020  1.413
 EC4  C22  C21  aromatic  1.400  0.020  1.400
 EC4  C17  C18  aromatic  1.393  0.020  1.393
 EC4  C21  C20  aromatic  1.377  0.020  1.377
 EC4  C18  C19  aromatic  1.381  0.020  1.381
 EC4  C20  C19  aromatic  1.402  0.020  1.402
 EC4  C20  CL1  single    1.743  0.020  1.743
 EC4  N1   H1   single    0.860  0.020  1.020
 EC4  C5   H3   single    0.930  0.020  1.080
 EC4  C7   H4   single    0.930  0.020  1.080
 EC4  C8   H5   single    0.930  0.020  1.080
 EC4  C13  H6   single    0.970  0.020  1.090
 EC4  C13  H7   single    0.970  0.020  1.090
 EC4  C21  H8   single    0.930  0.020  1.080
 EC4  C24  H9   single    0.970  0.020  1.090
 EC4  C24  H10  single    0.970  0.020  1.090
 EC4  N    H11  single    0.890  0.020  1.040
 EC4  N    H12  single    0.890  0.020  1.040
 EC4  C    H14  single    0.970  0.020  1.090
 EC4  C1   H15  single    0.970  0.020  1.090
 EC4  C1   H16  single    0.970  0.020  1.090
 EC4  C11  H17  single    0.970  0.020  1.090
 EC4  C12  H18  single    0.970  0.020  1.090
 EC4  C12  H19  single    0.970  0.020  1.090
 EC4  C14  H20  single    0.970  0.020  1.090
 EC4  C14  H21  single    0.970  0.020  1.090
 EC4  C16  H22  single    0.930  0.020  1.080
 EC4  C18  H23  single    0.930  0.020  1.080
 EC4  C19  H24  single    0.930  0.020  1.080
 EC4  C23  H25  single    0.970  0.020  1.090
 EC4  C23  H26  single    0.970  0.020  1.090
 EC4  C3   H27  single    0.930  0.020  1.080
 EC4  N2   H28  single    0.860  0.020  1.020
 EC4  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
 EC4  H1   N1   C3   125.00  3.000
 EC4  H1   N1   C4   125.69  3.000
 EC4  C3   N1   C4   109.29  3.000
 EC4  C23  N3   C14  112.70  3.000
 EC4  C14  N3   C13  111.96  3.000
 EC4  C23  N3   C13  111.31  3.000
 EC4  C9   C4   C5   122.65  3.000
 EC4  C9   C4   N1   107.39  3.000
 EC4  C5   C4   N1   129.96  3.000
 EC4  H3   C5   C6   121.75  3.000
 EC4  H3   C5   C4   121.79  3.000
 EC4  C6   C5   C4   116.46  3.000
 EC4  CL   C6   C7   118.40  3.000
 EC4  C7   C6   C5   122.71  3.000
 EC4  CL   C6   C5   118.89  3.000
 EC4  H4   C7   C8   120.23  3.000
 EC4  H4   C7   C6   119.79  3.000
 EC4  C8   C7   C6   119.98  3.000
 EC4  H5   C8   C9   121.02  3.000
 EC4  H5   C8   C7   119.43  3.000
 EC4  C9   C8   C7   119.55  3.000
 EC4  N2   C10  O    123.41  3.000
 EC4  N2   C10  C    114.95  3.000
 EC4  O    C10  C    121.56  3.000
 EC4  H7   C13  H6   106.47  3.000
 EC4  H7   C13  C12  109.26  3.000
 EC4  H6   C13  C12  109.88  3.000
 EC4  H7   C13  N3   108.69  3.000
 EC4  H6   C13  N3   111.66  3.000
 EC4  C12  C13  N3   110.76  3.000
 EC4  C16  C15  C14  127.12  3.000
 EC4  C16  C15  C22  106.01  3.000
 EC4  C14  C15  C22  126.84  3.000
 EC4  N4   C17  C18  130.62  3.000
 EC4  C18  C17  C22  122.01  3.000
 EC4  N4   C17  C22  107.38  3.000
 EC4  CL1  C20  C19  118.20  3.000
 EC4  CL1  C20  C21  119.09  3.000
 EC4  C19  C20  C21  122.71  3.000
 EC4  H8   C21  C22  120.46  3.000
 EC4  H8   C21  C20  121.75  3.000
 EC4  C22  C21  C20  117.77  3.000
 EC4  C21  C22  C17  119.47  3.000
 EC4  C21  C22  C15  133.44  3.000
 EC4  C17  C22  C15  107.09  3.000
 EC4  H10  C24  H9   107.22  3.000
 EC4  H10  C24  C23  108.63  3.000
 EC4  H9   C24  C23  109.99  3.000
 EC4  H10  C24  C11  108.29  3.000
 EC4  H9   C24  C11  110.54  3.000
 EC4  C23  C24  C11  112.01  3.000
 EC4  H12  N    H11  106.63  3.000
 EC4  H12  N    C    109.57  3.000
 EC4  H11  N    C    109.72  3.000
 EC4  H14  C    C1   107.30  3.000
 EC4  H14  C    N    107.73  3.000
 EC4  C1   C    N    115.47  3.000
 EC4  H14  C    C10  109.13  3.000
 EC4  N    C    C10  108.91  3.000
 EC4  C1   C    C10  108.17  3.000
 EC4  H16  C1   H15  106.58  3.000
 EC4  H16  C1   C2   109.43  3.000
 EC4  H15  C1   C2   110.19  3.000
 EC4  H16  C1   C    109.08  3.000
 EC4  H15  C1   C    108.83  3.000
 EC4  C2   C1   C    112.54  3.000
 EC4  H17  C11  N2   107.74  3.000
 EC4  H17  C11  C12  109.22  3.000
 EC4  N2   C11  C12  111.88  3.000
 EC4  H17  C11  C24  109.26  3.000
 EC4  C12  C11  C24  109.17  3.000
 EC4  N2   C11  C24  109.53  3.000
 EC4  H19  C12  H18  107.26  3.000
 EC4  H19  C12  C11  108.40  3.000
 EC4  H18  C12  C11  110.34  3.000
 EC4  H19  C12  C13  108.98  3.000
 EC4  H18  C12  C13  110.17  3.000
 EC4  C11  C12  C13  111.56  3.000
 EC4  H22  C16  N4   120.53  3.000
 EC4  H22  C16  C15  129.17  3.000
 EC4  N4   C16  C15  110.30  3.000
 EC4  H23  C18  C19  120.47  3.000
 EC4  H23  C18  C17  121.64  3.000
 EC4  C19  C18  C17  117.90  3.000
 EC4  H24  C19  C18  119.92  3.000
 EC4  H24  C19  C20  119.93  3.000
 EC4  C18  C19  C20  120.14  3.000
 EC4  C9   C2   C3   105.85  3.000
 EC4  C9   C2   C1   127.69  3.000
 EC4  C3   C2   C1   126.42  3.000
 EC4  H26  C23  H25  106.01  3.000
 EC4  H26  C23  C24  110.62  3.000
 EC4  H25  C23  C24  108.97  3.000
 EC4  H26  C23  N3   111.18  3.000
 EC4  H25  C23  N3   109.21  3.000
 EC4  C24  C23  N3   110.71  3.000
 EC4  H27  C3   C2   129.28  3.000
 EC4  H27  C3   N1   120.40  3.000
 EC4  C2   C3   N1   110.33  3.000
 EC4  C2   C9   C8   134.20  3.000
 EC4  C8   C9   C4   118.65  3.000
 EC4  C2   C9   C4   107.14  3.000
 EC4  H28  N2   C11  118.03  3.000
 EC4  H28  N2   C10  117.99  3.000
 EC4  C11  N2   C10  123.98  3.000
 EC4  H29  N4   C16  125.01  3.000
 EC4  H29  N4   C17  125.77  3.000
 EC4  C16  N4   C17  109.21  3.000
 EC4  H21  C14  H20  106.02  3.000
 EC4  H21  C14  C15  109.34  3.000
 EC4  H20  C14  C15  109.46  3.000
 EC4  H21  C14  N3   112.36  3.000
 EC4  H20  C14  N3   107.19  3.000
 EC4  C15  C14  N3   112.23  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
 EC4  CONST_01  C9   C2   C3   N1      0.00   0.0  0
 EC4  CONST_02  C6   C5   C4   N1    180.00   0.0  0
 EC4  CONST_03  C2   C9   C4   N1      0.00   0.0  0
 EC4  CONST_04  C8   C9   C4   N1    180.00   0.0  0
 EC4  CONST_05  C2   C3   N1   C4      0.00   0.0  0
 EC4  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 EC4  CONST_07  C3   C2   C9   C4      0.00   0.0  0
 EC4  CONST_08  C7   C8   C9   C4      0.00   0.0  0
 EC4  CONST_09  C3   N1   C4   C5    180.00   0.0  0
 EC4  CONST_10  C2   C9   C4   C5    180.00   0.0  0
 EC4  CONST_11  C8   C9   C4   C5      0.00   0.0  0
 EC4  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 EC4  CONST_13  C9   C4   C5   C6      0.00   0.0  0
 EC4  CONST_14  C9   C8   C7   C6      0.00   0.0  0
 EC4  CONST_15  C2   C9   C8   C7    180.00   0.0  0
 EC4  CONST_16  C3   C2   C9   C8    180.00   0.0  0
 EC4  CONST_17  C17  N4   C16  C15     0.00   0.0  0
 EC4  CONST_18  N4   C17  C22  C15     0.00   0.0  0
 EC4  CONST_19  C18  C17  C22  C15   180.00   0.0  0
 EC4  CONST_20  C20  C21  C22  C15   180.00   0.0  0
 EC4  CONST_21  C16  C15  C22  C17     0.00   0.0  0
 EC4  CONST_22  C20  C21  C22  C17     0.00   0.0  0
 EC4  CONST_23  C20  C19  C18  C17     0.00   0.0  0
 EC4  CONST_24  C16  C15  C22  C21   180.00   0.0  0
 EC4  CONST_25  N4   C17  C22  C21   180.00   0.0  0
 EC4  CONST_26  C18  C17  C22  C21     0.00   0.0  0
 EC4  CONST_27  C18  C19  C20  C21     0.00   0.0  0
 EC4  CONST_28  N4   C16  C15  C22     0.00   0.0  0
 EC4  CONST_29  C16  N4   C17  C22     0.00   0.0  0
 EC4  CONST_30  C19  C18  C17  C22     0.00   0.0  0
 EC4  CONST_31  C19  C20  C21  C22     0.00   0.0  0
 EC4  CONST_32  C18  C17  N4   C16   180.00   0.0  0
 EC4  CONST_33  N4   C17  C18  C19   180.00   0.0  0
 EC4  CONST_34  C9   C4   N1   C3      0.00   0.0  0
 EC4  CONST_35  C1   C2   C3   N1    180.00   0.0  0
 EC4  CONST_36  CL   C6   C5   C4    180.00   0.0  0
 EC4  CONST_37  C1   C2   C9   C4    180.00   0.0  0
 EC4  CONST_38  C1   C2   C9   C8      0.00   0.0  0
 EC4  CONST_39  CL   C6   C7   C8    180.00   0.0  0
 EC4  CONST_40  C14  C15  C22  C17   180.00   0.0  0
 EC4  CONST_41  C14  C15  C22  C21     0.00   0.0  0
 EC4  CONST_42  CL1  C20  C21  C22   180.00   0.0  0
 EC4  CONST_43  N4   C16  C15  C14   180.00   0.0  0
 EC4  CONST_44  CL1  C20  C19  C18   180.00   0.0  0
 EC4  CONST_45  H3   C5   C4   N1      0.00   0.0  0
 EC4  CONST_46  H27  C3   N1   C4    180.00   0.0  0
 EC4  CONST_47  H5   C8   C9   C4    180.00   0.0  0
 EC4  CONST_48  H1   N1   C4   C5      0.00   0.0  0
 EC4  CONST_49  H4   C7   C6   C5    180.00   0.0  0
 EC4  CONST_50  H29  N4   C16  C15   180.00   0.0  0
 EC4  CONST_51  H8   C21  C22  C15     0.00   0.0  0
 EC4  CONST_52  H22  C16  N4   C17   180.00   0.0  0
 EC4  CONST_53  H24  C19  C18  C17   180.00   0.0  0
 EC4  CONST_54  H23  C18  C19  C20   180.00   0.0  0
 EC4  CONST_55  C11  N2   C10  C     180.00   0.0  0
 EC4  CONST_56  C11  N2   C10  O       0.00   0.0  0
 EC4  CONST_57  H28  N2   C10  C       0.00   0.0  0
 EC4  Var_01    C11  C24  C23  N3    -56.05  30.0  1
 EC4  Var_02    C11  C12  C13  N3     56.79  30.0  1
 EC4  Var_03    C24  C23  N3   C13    60.10  30.0  1
 EC4  Var_04    C23  N3   C13  C12   -60.67  30.0  1
 EC4  Var_05    C16  C15  C14  N3   -135.31  30.0  2
 EC4  Var_06    C15  C14  N3   C13  -169.06  30.0  3
 EC4  Var_07    C3   C2   C1   C     -91.12  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
 EC4  chir_01  C    C1  C10  N    negativ
 EC4  chir_02  C11  N2  C24  C12  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
 EC4  plan-1  N1   0.020
 EC4  plan-1  C4   0.020
 EC4  plan-1  C5   0.020
 EC4  plan-1  C6   0.020
 EC4  plan-1  C7   0.020
 EC4  plan-1  C8   0.020
 EC4  plan-1  C1   0.020
 EC4  plan-1  C2   0.020
 EC4  plan-1  C3   0.020
 EC4  plan-1  C9   0.020
 EC4  plan-1  CL   0.020
 EC4  plan-1  H1   0.020
 EC4  plan-1  H3   0.020
 EC4  plan-1  H4   0.020
 EC4  plan-1  H5   0.020
 EC4  plan-1  H27  0.020
 EC4  plan-2  C15  0.020
 EC4  plan-2  C17  0.020
 EC4  plan-2  C20  0.020
 EC4  plan-2  C21  0.020
 EC4  plan-2  C22  0.020
 EC4  plan-2  C16  0.020
 EC4  plan-2  C18  0.020
 EC4  plan-2  C19  0.020
 EC4  plan-2  N4   0.020
 EC4  plan-2  CL1  0.020
 EC4  plan-2  H8   0.020
 EC4  plan-2  H22  0.020
 EC4  plan-2  H23  0.020
 EC4  plan-2  H24  0.020
 EC4  plan-2  H29  0.020
 EC4  plan-2  C14  0.020
 EC4  plan-3  C10  0.020
 EC4  plan-3  C    0.020
 EC4  plan-3  O    0.020
 EC4  plan-3  C11  0.020
 EC4  plan-3  N2   0.020
 EC4  plan-3  H28  0.020

