# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:05:24 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: ~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4
#
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
 5MN  5MN  ~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide  ligand  60  32  .  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_5MN
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
 5MN  C4   C  CH2   0  -0.281   3.5958   3.2908   1.1144
 5MN  C5   C  CR6   0   0.219   0.3212   1.7558   0.2201
 5MN  C6   C  CR6   0   0.361   0.0565   0.3731   0.2048
 5MN  N1   N  NT    0  -0.541   1.6796   2.1514   0.1727
 5MN  C7   C  C     0   0.527   1.3050  -1.7688  -0.0048
 5MN  C8   C  CR6   0  -0.020   2.7026  -2.2933   0.0851
 5MN  N2   N  NH1   0  -0.761   1.1895  -0.4366   0.1952
 5MN  C9   C  CR16  0  -0.322   3.6986  -1.6699   0.8374
 5MN  C10  C  CR16  0  -0.223   4.9703  -2.2168   0.8819
 5MN  C11  C  CR16  0  -0.300   5.2591  -3.3774   0.1770
 5MN  C12  C  CR6   0   0.115   4.2778  -4.0188  -0.5739
 5MN  N3   N  NR15  0  -0.680  -7.6430  -0.9145   0.2177
 5MN  C13  C  CH3   0  -0.723   4.5750  -5.2806  -1.3301
 5MN  C14  C  CR16  0  -0.315   3.0007  -3.4659  -0.6017
 5MN  C15  C  CR16  0  -0.398  -1.2565  -0.0841   0.2235
 5MN  O    O  O     0  -0.465   0.3652  -2.5033  -0.2628
 5MN  C16  C  CR6   0   0.103  -2.3224   0.8166   0.2788
 5MN  C17  C  CR16  0  -0.337  -2.0505   2.1828   0.3167
 5MN  C18  C  CR16  0  -0.269  -0.7422   2.6416   0.2799
 5MN  C2   C  CH2   0  -0.309   2.1775   2.4105  -1.1745
 5MN  C1   C  CH2   0  -0.282   3.6890   2.5210  -1.1407
 5MN  C3   C  CH2   0  -0.293   2.0818   3.2006   1.0941
 5MN  N    N  NT    0  -0.412   4.1102   3.5513  -0.2145
 5MN  C    C  CH3   0  -0.518   5.5459   3.7111  -0.2113
 5MN  C19  C  CR6   0   0.070  -3.7144   0.3194   0.2973
 5MN  C26  C  CR16  0  -0.334  -4.0370  -0.8574   1.0084
 5MN  C25  C  CR16  0  -0.289  -5.3209  -1.3591   1.0501
 5MN  C22  C  CR56  0   0.338  -6.3108  -0.6630   0.3591
 5MN  C23  C  CR15  0  -0.025  -8.2078   0.0562  -0.5601
 5MN  C24  C  CR15  0  -0.424  -7.2551   0.9566  -0.9405
 5MN  C21  C  CR56  0   0.084  -6.0239   0.5185  -0.3603
 5MN  C20  C  CR16  0  -0.411  -4.7126   1.0016  -0.3829
 5MN  H1   H  HCH2  0   0.241   3.8961   4.1036   1.7797
 5MN  H2   H  HCH2  0   0.190   4.0058   2.3559   1.5374
 5MN  H3   H  HNH1  0   0.406   2.0294   0.1218   0.3126
 5MN  H4   H  HCR6  0   0.253   3.4964  -0.7804   1.4211
 5MN  H5   H  HCR6  0   0.264   5.7390  -1.7380   1.4737
 5MN  H6   H  HCR6  0   0.257   6.2599  -3.7903   0.2147
 5MN  H7   H  HNR5  0   0.410  -8.1412  -1.6878   0.6254
 5MN  H8   H  HCH3  0   0.251   4.0299  -6.1275  -0.9100
 5MN  H9   H  HCH3  0   0.249   4.2790  -5.1950  -2.3760
 5MN  H10  H  HCH3  0   0.246   5.6363  -5.5225  -1.3013
 5MN  H11  H  HCR6  0   0.254   2.2256  -3.9526  -1.1813
 5MN  H12  H  HCR6  0   0.271  -1.4546  -1.1436   0.1856
 5MN  H13  H  HCR6  0   0.252  -2.8601   2.8975   0.3868
 5MN  H14  H  HCR6  0   0.256  -0.5536   3.7077   0.3052
 5MN  H15  H  HCH2  0   0.254   1.8911   1.5876  -1.8322
 5MN  H16  H  HCH2  0   0.225   1.7413   3.3310  -1.5900
 5MN  H17  H  HCH2  0   0.186   4.1126   1.5341  -0.8766
 5MN  H18  H  HCH2  0   0.243   4.0535   2.7673  -2.1408
 5MN  H19  H  HCH2  0   0.251   1.7166   2.9583   2.0929
 5MN  H20  H  HCH2  0   0.209   1.6678   4.1803   0.8143
 5MN  H22  H  HCH3  0   0.193   6.0828   2.8073   0.1175
 5MN  H23  H  HCH3  0   0.234   5.8962   3.9591  -1.2142
 5MN  H24  H  HCH3  0   0.234   5.8301   4.5270   0.4551
 5MN  H25  H  HCR6  0   0.249  -3.2602  -1.3723   1.5595
 5MN  H26  H  HCR6  0   0.261  -5.5463  -2.2587   1.6085
 5MN  H27  H  HCR5  0   0.282  -9.2616   0.0298  -0.7860
 5MN  H28  H  HCR5  0   0.248  -7.4131   1.8280  -1.5557
 5MN  H29  H  HCR6  0   0.245  -4.4767   1.8955  -0.9480

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
 5MN  C    N    single    1.444  0.020  1.444
 5MN  N    C4   single    1.449  0.020  1.449
 5MN  N    C1   single    1.448  0.020  1.448
 5MN  C4   C3   single    1.517  0.020  1.517
 5MN  C1   C2   single    1.516  0.020  1.516
 5MN  C3   N1   single    1.453  0.020  1.453
 5MN  C13  C12  single    1.501  0.020  1.501
 5MN  C2   N1   single    1.459  0.020  1.459
 5MN  N1   C5   single    1.416  0.020  1.416
 5MN  C11  C12  aromatic  1.392  0.020  1.392
 5MN  C11  C10  aromatic  1.388  0.020  1.388
 5MN  C12  C14  aromatic  1.392  0.020  1.392
 5MN  C10  C9   aromatic  1.385  0.020  1.385
 5MN  C14  C8   aromatic  1.391  0.020  1.391
 5MN  C9   C8   aromatic  1.395  0.020  1.395
 5MN  C8   C7   single    1.495  0.020  1.495
 5MN  C5   C18  aromatic  1.385  0.020  1.385
 5MN  C5   C6   aromatic  1.408  0.020  1.408
 5MN  N2   C7   single    1.352  0.020  1.352
 5MN  N2   C6   single    1.393  0.020  1.393
 5MN  C7   O    double    1.220  0.020  1.220
 5MN  C18  C17  aromatic  1.387  0.020  1.387
 5MN  C6   C15  aromatic  1.390  0.020  1.390
 5MN  C17  C16  aromatic  1.394  0.020  1.394
 5MN  C15  C16  aromatic  1.397  0.020  1.397
 5MN  C16  C19  single    1.478  0.020  1.478
 5MN  C19  C26  aromatic  1.412  0.020  1.412
 5MN  C19  C20  aromatic  1.387  0.020  1.387
 5MN  C26  C25  aromatic  1.379  0.020  1.379
 5MN  C20  C21  aromatic  1.398  0.020  1.398
 5MN  C25  C22  aromatic  1.394  0.020  1.394
 5MN  C21  C22  aromatic  1.413  0.020  1.413
 5MN  C21  C24  aromatic  1.430  0.020  1.430
 5MN  C22  N3   aromatic  1.363  0.020  1.363
 5MN  C24  C23  aromatic  1.365  0.020  1.365
 5MN  N3   C23  aromatic  1.366  0.020  1.366
 5MN  C4   H1   single    0.970  0.020  1.090
 5MN  C4   H2   single    0.970  0.020  1.090
 5MN  N2   H3   single    0.860  0.020  1.020
 5MN  C9   H4   single    0.930  0.020  1.080
 5MN  C10  H5   single    0.930  0.020  1.080
 5MN  C11  H6   single    0.930  0.020  1.080
 5MN  N3   H7   single    0.860  0.020  1.020
 5MN  C13  H8   single    0.970  0.020  1.090
 5MN  C13  H9   single    0.970  0.020  1.090
 5MN  C13  H10  single    0.970  0.020  1.090
 5MN  C14  H11  single    0.930  0.020  1.080
 5MN  C15  H12  single    0.930  0.020  1.080
 5MN  C17  H13  single    0.930  0.020  1.080
 5MN  C18  H14  single    0.930  0.020  1.080
 5MN  C2   H15  single    0.970  0.020  1.090
 5MN  C2   H16  single    0.970  0.020  1.090
 5MN  C1   H17  single    0.970  0.020  1.090
 5MN  C1   H18  single    0.970  0.020  1.090
 5MN  C3   H19  single    0.970  0.020  1.090
 5MN  C3   H20  single    0.970  0.020  1.090
 5MN  C    H22  single    0.970  0.020  1.090
 5MN  C    H23  single    0.970  0.020  1.090
 5MN  C    H24  single    0.970  0.020  1.090
 5MN  C26  H25  single    0.930  0.020  1.080
 5MN  C25  H26  single    0.930  0.020  1.080
 5MN  C23  H27  single    0.930  0.020  1.080
 5MN  C24  H28  single    0.930  0.020  1.080
 5MN  C20  H29  single    0.930  0.020  1.080

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
 5MN  H2   C4   H1   107.12  3.000
 5MN  H2   C4   N    111.81  3.000
 5MN  H1   C4   N    109.10  3.000
 5MN  H2   C4   C3   108.97  3.000
 5MN  H1   C4   C3   109.07  3.000
 5MN  N    C4   C3   110.67  3.000
 5MN  C18  C5   N1   124.01  3.000
 5MN  C18  C5   C6   118.96  3.000
 5MN  N1   C5   C6   117.03  3.000
 5MN  C15  C6   N2   125.25  3.000
 5MN  C15  C6   C5   120.02  3.000
 5MN  N2   C6   C5   114.72  3.000
 5MN  C3   N1   C2   111.27  3.000
 5MN  C2   N1   C5   114.07  3.000
 5MN  C3   N1   C5   116.49  3.000
 5MN  O    C7   N2   123.95  3.000
 5MN  O    C7   C8   121.42  3.000
 5MN  N2   C7   C8   114.61  3.000
 5MN  C14  C8   C9   119.33  3.000
 5MN  C9   C8   C7   122.88  3.000
 5MN  C14  C8   C7   117.78  3.000
 5MN  H3   N2   C7   119.23  3.000
 5MN  H3   N2   C6   110.64  3.000
 5MN  C7   N2   C6   130.05  3.000
 5MN  H4   C9   C10  118.58  3.000
 5MN  H4   C9   C8   121.62  3.000
 5MN  C10  C9   C8   119.76  3.000
 5MN  H5   C10  C11  120.00  3.000
 5MN  H5   C10  C9   119.68  3.000
 5MN  C11  C10  C9   120.32  3.000
 5MN  H6   C11  C12  119.63  3.000
 5MN  H6   C11  C10  119.55  3.000
 5MN  C12  C11  C10  120.82  3.000
 5MN  C14  C12  C13  120.37  3.000
 5MN  C14  C12  C11  118.32  3.000
 5MN  C13  C12  C11  121.30  3.000
 5MN  H7   N3   C23  124.90  3.000
 5MN  H7   N3   C22  125.71  3.000
 5MN  C23  N3   C22  109.39  3.000
 5MN  H10  C13  H9   107.90  3.000
 5MN  H10  C13  H8   107.71  3.000
 5MN  H9   C13  H8   107.13  3.000
 5MN  H10  C13  C12  111.50  3.000
 5MN  H9   C13  C12  111.32  3.000
 5MN  H8   C13  C12  111.08  3.000
 5MN  H11  C14  C12  119.25  3.000
 5MN  H11  C14  C8   119.31  3.000
 5MN  C12  C14  C8   121.43  3.000
 5MN  H12  C15  C16  119.66  3.000
 5MN  H12  C15  C6   119.73  3.000
 5MN  C16  C15  C6   120.61  3.000
 5MN  C19  C16  C17  120.87  3.000
 5MN  C19  C16  C15  120.15  3.000
 5MN  C17  C16  C15  118.98  3.000
 5MN  H13  C17  C18  119.27  3.000
 5MN  H13  C17  C16  120.22  3.000
 5MN  C18  C17  C16  120.51  3.000
 5MN  H14  C18  C17  119.30  3.000
 5MN  H14  C18  C5   119.79  3.000
 5MN  C17  C18  C5   120.91  3.000
 5MN  H16  C2   H15  107.41  3.000
 5MN  H16  C2   C1   110.04  3.000
 5MN  H15  C2   C1   109.27  3.000
 5MN  H16  C2   N1   111.22  3.000
 5MN  H15  C2   N1   109.44  3.000
 5MN  C1   C2   N1   109.42  3.000
 5MN  H18  C1   H17  106.98  3.000
 5MN  H18  C1   N    109.16  3.000
 5MN  H17  C1   N    111.76  3.000
 5MN  H18  C1   C2   109.18  3.000
 5MN  H17  C1   C2   108.79  3.000
 5MN  N    C1   C2   110.87  3.000
 5MN  H20  C3   H19  107.75  3.000
 5MN  H20  C3   N1   112.19  3.000
 5MN  H19  C3   N1   109.12  3.000
 5MN  H20  C3   C4   109.04  3.000
 5MN  H19  C3   C4   109.58  3.000
 5MN  N1   C3   C4   109.13  3.000
 5MN  C    N    C1   111.67  3.000
 5MN  C1   N    C4   110.82  3.000
 5MN  C    N    C4   111.77  3.000
 5MN  H24  C    H23  107.93  3.000
 5MN  H24  C    H22  107.71  3.000
 5MN  H23  C    H22  107.72  3.000
 5MN  H24  C    N    110.06  3.000
 5MN  H23  C    N    110.02  3.000
 5MN  H22  C    N    113.23  3.000
 5MN  C20  C19  C26  119.48  3.000
 5MN  C20  C19  C16  120.40  3.000
 5MN  C26  C19  C16  120.11  3.000
 5MN  H25  C26  C25  118.66  3.000
 5MN  H25  C26  C19  119.25  3.000
 5MN  C25  C26  C19  122.08  3.000
 5MN  H26  C25  C22  121.53  3.000
 5MN  H26  C25  C26  120.79  3.000
 5MN  C22  C25  C26  117.68  3.000
 5MN  C21  C22  C25  121.74  3.000
 5MN  C21  C22  N3   107.46  3.000
 5MN  C25  C22  N3   130.81  3.000
 5MN  H27  C23  C24  129.79  3.000
 5MN  H27  C23  N3   120.40  3.000
 5MN  C24  C23  N3   109.81  3.000
 5MN  H28  C24  C21  127.25  3.000
 5MN  H28  C24  C23  126.15  3.000
 5MN  C21  C24  C23  106.60  3.000
 5MN  C20  C21  C24  134.06  3.000
 5MN  C24  C21  C22  106.74  3.000
 5MN  C20  C21  C22  119.20  3.000
 5MN  H29  C20  C21  119.86  3.000
 5MN  H29  C20  C19  120.31  3.000
 5MN  C21  C20  C19  119.82  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
 5MN  CONST_01  C16  C17  C18  C5      0.00   0.0  0
 5MN  CONST_02  C16  C15  C6   C5      0.00   0.0  0
 5MN  CONST_03  C17  C18  C5   C6      0.00   0.0  0
 5MN  CONST_04  C17  C16  C15  C6      0.00   0.0  0
 5MN  CONST_05  C19  C16  C15  C6    180.00   0.0  0
 5MN  CONST_06  C11  C12  C14  C8      0.00   0.0  0
 5MN  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 5MN  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 5MN  CONST_09  C12  C14  C8   C9      0.00   0.0  0
 5MN  CONST_10  C14  C12  C11  C10     0.00   0.0  0
 5MN  CONST_11  C14  C8   C9   C10     0.00   0.0  0
 5MN  CONST_12  C26  C25  C22  N3    180.00   0.0  0
 5MN  CONST_13  C20  C21  C22  N3    180.00   0.0  0
 5MN  CONST_14  C24  C21  C22  N3      0.00   0.0  0
 5MN  CONST_15  C21  C24  C23  N3      0.00   0.0  0
 5MN  CONST_16  C18  C5   C6   C15     0.00   0.0  0
 5MN  CONST_17  C18  C17  C16  C15     0.00   0.0  0
 5MN  CONST_20  C25  C26  C19  C16   180.00   0.0  0
 5MN  CONST_21  C21  C20  C19  C16   180.00   0.0  0
 5MN  CONST_24  C19  C16  C17  C18   180.00   0.0  0
 5MN  CONST_25  C22  C25  C26  C19     0.00   0.0  0
 5MN  CONST_26  C22  C21  C20  C19     0.00   0.0  0
 5MN  CONST_27  C24  C21  C20  C19   180.00   0.0  0
 5MN  CONST_28  C21  C20  C19  C26     0.00   0.0  0
 5MN  CONST_29  C21  C22  C25  C26     0.00   0.0  0
 5MN  CONST_30  C20  C19  C26  C25     0.00   0.0  0
 5MN  CONST_31  C20  C21  C22  C25     0.00   0.0  0
 5MN  CONST_32  C24  C21  C22  C25   180.00   0.0  0
 5MN  CONST_33  C23  N3   C22  C25   180.00   0.0  0
 5MN  CONST_34  C23  C24  C21  C22     0.00   0.0  0
 5MN  CONST_35  C24  C23  N3   C22     0.00   0.0  0
 5MN  CONST_36  C20  C21  C24  C23   180.00   0.0  0
 5MN  CONST_37  C21  C22  N3   C23     0.00   0.0  0
 5MN  CONST_38  C17  C18  C5   N1    180.00   0.0  0
 5MN  CONST_39  C15  C6   C5   N1    180.00   0.0  0
 5MN  CONST_40  N2   C6   C5   N1      0.00   0.0  0
 5MN  CONST_41  C12  C14  C8   C7    180.00   0.0  0
 5MN  CONST_42  C10  C9   C8   C7    180.00   0.0  0
 5MN  CONST_43  C13  C12  C14  C8    180.00   0.0  0
 5MN  CONST_44  C18  C5   C6   N2    180.00   0.0  0
 5MN  CONST_45  C16  C15  C6   N2    180.00   0.0  0
 5MN  CONST_46  C13  C12  C11  C10   180.00   0.0  0
 5MN  CONST_47  H13  C17  C18  C5    180.00   0.0  0
 5MN  CONST_48  H12  C15  C6   C5    180.00   0.0  0
 5MN  CONST_49  H14  C18  C5   C6    180.00   0.0  0
 5MN  CONST_50  H5   C10  C9   C8    180.00   0.0  0
 5MN  CONST_51  H6   C11  C10  C9    180.00   0.0  0
 5MN  CONST_52  H11  C14  C8   C9    180.00   0.0  0
 5MN  CONST_53  H4   C9   C10  C11   180.00   0.0  0
 5MN  CONST_54  H26  C25  C22  N3      0.00   0.0  0
 5MN  CONST_55  H28  C24  C23  N3    180.00   0.0  0
 5MN  CONST_56  H25  C26  C19  C16     0.00   0.0  0
 5MN  CONST_57  H29  C20  C19  C16     0.00   0.0  0
 5MN  CONST_58  H7   N3   C22  C25     0.00   0.0  0
 5MN  CONST_59  H27  C23  N3   C22   180.00   0.0  0
 5MN  CONST_60  C8   C7   N2   C6    180.00   0.0  0
 5MN  CONST_61  C7   N2   C6   C5    180.00   0.0  0
 5MN  CONST_62  C15  C6   N2   C7      0.00   0.0  0
 5MN  CONST_63  H3   N2   C6   C5      0.00   0.0  0
 5MN  CONST_64  O    C7   N2   C6      0.00   0.0  0
 5MN  Var_01    C2   C1   N    C4     57.18  30.0  1
 5MN  Var_02    C2   N1   C3   C4    -58.68  30.0  1
 5MN  Var_03    C1   C2   N1   C5   -167.54  30.0  1
 5MN  Var_04    C3   N1   C5   C6   -135.16  30.0  2
 5MN  Var_05    N    C4   C3   N1     57.95  30.0  1
 5MN  Var_06    N    C1   C2   N1    -56.74  30.0  1
 5MN  Var_07    C3   C4   N    C1    -57.75  30.0  1
 5MN  Var_08    C14  C8   C7   N2   -154.78  30.0  2
 5MN  Var_09    H22  C    N    C4     62.46  30.0  3
 5MN  Var_10    H8   C13  C12  C11   113.28  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
 5MN  plan-1  C5   0.020
 5MN  plan-1  C6   0.020
 5MN  plan-1  N1   0.020
 5MN  plan-1  N2   0.020
 5MN  plan-1  C15  0.020
 5MN  plan-1  C16  0.020
 5MN  plan-1  C17  0.020
 5MN  plan-1  C18  0.020
 5MN  plan-1  C19  0.020
 5MN  plan-1  H12  0.020
 5MN  plan-1  H13  0.020
 5MN  plan-1  H14  0.020
 5MN  plan-2  C7   0.020
 5MN  plan-2  C8   0.020
 5MN  plan-2  C9   0.020
 5MN  plan-2  C10  0.020
 5MN  plan-2  C11  0.020
 5MN  plan-2  C12  0.020
 5MN  plan-2  C13  0.020
 5MN  plan-2  C14  0.020
 5MN  plan-2  H4   0.020
 5MN  plan-2  H5   0.020
 5MN  plan-2  H6   0.020
 5MN  plan-2  H11  0.020
 5MN  plan-3  N3   0.020
 5MN  plan-3  C16  0.020
 5MN  plan-3  C19  0.020
 5MN  plan-3  C26  0.020
 5MN  plan-3  C25  0.020
 5MN  plan-3  C22  0.020
 5MN  plan-3  C23  0.020
 5MN  plan-3  C24  0.020
 5MN  plan-3  C21  0.020
 5MN  plan-3  C20  0.020
 5MN  plan-3  H7   0.020
 5MN  plan-3  H25  0.020
 5MN  plan-3  H26  0.020
 5MN  plan-3  H27  0.020
 5MN  plan-3  H28  0.020
 5MN  plan-3  H29  0.020
 5MN  plan-4  C6   0.020
 5MN  plan-4  C7   0.020
 5MN  plan-4  C8   0.020
 5MN  plan-4  N2   0.020
 5MN  plan-4  O    0.020
 5MN  plan-4  H3   0.020

