# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:18:30 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4
#
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
 5TC  5TC  3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide  ligand  66  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_5TC
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
 5TC  N    N  NT    0  -0.507    7.6886   1.0616   0.0807
 5TC  O    O  O     0  -0.506    0.7304  -3.6526  -0.5422
 5TC  C    C  CH2   0  -0.300    8.7421   0.9979  -0.9282
 5TC  C12  C  C     0   0.572    0.8561  -2.4612  -0.2920
 5TC  N1   N  NH1   0  -0.636    2.0568  -1.8597  -0.2732
 5TC  C8   C  CR6   0   0.018    4.4679  -1.6474  -0.3694
 5TC  C7   C  CR16  0  -0.275    5.1011  -1.4915   0.8557
 5TC  C6   C  CR16  0  -0.347    6.1697  -0.6202   1.0184
 5TC  C9   C  CR16  0  -0.273    4.9337  -0.8808  -1.4362
 5TC  C10  C  CR16  0  -0.318    5.9879  -0.0001  -1.2857
 5TC  C5   C  CR6   0   0.354    6.6400   0.1534  -0.0507
 5TC  C4   C  CH2   0  -0.305    8.1964   1.3136   1.4176
 5TC  C3   C  CH2   0  -0.435    9.0380   2.5815   1.4601
 5TC  C2   C  CH2   0  -0.442   10.1596   2.5467   0.4340
 5TC  C1   C  CH2   0  -0.438    9.5821   2.2638  -0.9447
 5TC  C13  C  CH2   0  -0.596   -0.3138  -1.5504   0.0262
 5TC  C14  C  CH2   0  -0.400   -1.6614  -2.2537   0.0028
 5TC  C15  C  CH1   0  -0.248   -2.8135  -1.3554   0.4452
 5TC  C19  C  CH2   0  -0.420   -4.1112  -2.1449   0.5499
 5TC  C18  C  CH2   0  -0.309   -5.2848  -1.2853   0.9938
 5TC  N2   N  NT    0  -0.511   -5.4494  -0.1215   0.1382
 5TC  C17  C  CH2   0  -0.300   -4.2317   0.6667  -0.0228
 5TC  C16  C  CH2   0  -0.431   -3.0555  -0.1752  -0.4882
 5TC  C20  C  CR6   0   0.415   -6.6728   0.4911   0.0554
 5TC  C25  C  CR16  0  -0.361   -7.7730   0.0690   0.8312
 5TC  C24  C  CR16  0  -0.225   -9.0103   0.6651   0.7109
 5TC  C23  C  CR6   0  -0.040   -9.2110   1.7186  -0.1812
 5TC  C26  C  CSP   0   0.039  -10.4841   2.3362  -0.2983
 5TC  N3   N  NS    0  -0.273  -11.5189   2.8395  -0.3921
 5TC  C22  C  CR16  0  -0.226   -8.1306   2.1583  -0.9524
 5TC  C21  C  CR16  0  -0.341   -6.8964   1.5629  -0.8372
 5TC  H1   H  HCH2  0   0.209    9.3961   0.1320  -0.7390
 5TC  H2   H  HCH2  0   0.252    8.3023   0.8478  -1.9114
 5TC  H3   H  HNH1  0   0.400    2.1111  -0.8746  -0.0705
 5TC  H4   H  HCH2  0   0.246    3.3857  -3.4135   0.1637
 5TC  H5   H  HCH2  0   0.246    3.2823  -2.9941  -1.5378
 5TC  H6   H  HCR6  0   0.248    4.7726  -2.0770   1.7071
 5TC  H7   H  HCR6  0   0.265    6.6393  -0.5673   1.9904
 5TC  H8   H  HCR6  0   0.249    4.4600  -0.9673  -2.4074
 5TC  H9   H  HCR6  0   0.259    6.2925   0.5907  -2.1398
 5TC  H10  H  HCH2  0   0.247    7.3536   1.4338   2.0999
 5TC  H11  H  HCH2  0   0.205    8.7913   0.4646   1.7911
 5TC  H12  H  HCH2  0   0.219    8.3904   3.4428   1.2709
 5TC  H13  H  HCH2  0   0.236    9.4356   2.6998   2.4703
 5TC  H14  H  HCH2  0   0.235   10.7143   3.4874   0.4371
 5TC  H15  H  HCH2  0   0.213   10.8743   1.7587   0.6955
 5TC  H16  H  HCH2  0   0.235   10.3765   2.1465  -1.6848
 5TC  H17  H  HCH2  0   0.219    8.9638   3.1049  -1.2715
 5TC  H18  H  HCH2  0   0.263   -0.1421  -1.1051   1.0122
 5TC  H19  H  HCH2  0   0.268   -0.2971  -0.7156  -0.6802
 5TC  H20  H  HCH2  0   0.220   -1.8688  -2.6372  -1.0008
 5TC  H21  H  HCH2  0   0.230   -1.6271  -3.1235   0.6641
 5TC  H22  H  HCH1  0   0.216   -2.5759  -0.9576   1.4417
 5TC  H23  H  HCH2  0   0.222   -4.3444  -2.5921  -0.4220
 5TC  H24  H  HCH2  0   0.240   -4.0054  -2.9665   1.2624
 5TC  H25  H  HCH2  0   0.257   -6.1845  -1.8962   0.9462
 5TC  H26  H  HCH2  0   0.223   -5.1516  -0.9836   2.0426
 5TC  H27  H  HCH2  0   0.261   -4.3946   1.4674  -0.7376
 5TC  H28  H  HCH2  0   0.227   -3.9770   1.1422   0.9348
 5TC  H29  H  HCH2  0   0.244   -2.1816   0.4779  -0.5395
 5TC  H30  H  HCH2  0   0.222   -3.2433  -0.5419  -1.5029
 5TC  H31  H  HCR6  0   0.280   -7.6667  -0.7207   1.5594
 5TC  H32  H  HCR6  0   0.275   -9.8259   0.3172   1.3310
 5TC  H33  H  HCR6  0   0.275   -8.2615   2.9697  -1.6561
 5TC  H34  H  HCR6  0   0.276   -6.1032   1.9261  -1.4739
 5TC  C11  C  CH2   0  -0.315    3.2968  -2.5728  -0.5290

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
 5TC  O    C12  double    1.224  0.020  1.224
 5TC  C16  C17  single    1.520  0.020  1.520
 5TC  C16  C15  single    1.524  0.020  1.524
 5TC  C17  N2   single    1.459  0.020  1.459
 5TC  C14  C15  single    1.526  0.020  1.526
 5TC  C14  C13  single    1.520  0.020  1.520
 5TC  C12  C13  single    1.516  0.020  1.516
 5TC  C12  N1   single    1.343  0.020  1.343
 5TC  C15  C19  single    1.523  0.020  1.523
 5TC  C25  C24  aromatic  1.379  0.020  1.379
 5TC  C25  C20  aromatic  1.411  0.020  1.411
 5TC  C11  N1   single    1.453  0.020  1.453
 5TC  C11  C8   single    1.501  0.020  1.501
 5TC  C24  C23  aromatic  1.395  0.020  1.395
 5TC  C9   C8   aromatic  1.394  0.020  1.394
 5TC  C9   C10  aromatic  1.382  0.020  1.382
 5TC  N2   C20  single    1.371  0.020  1.371
 5TC  N2   C18  single    1.454  0.020  1.454
 5TC  C8   C7   aromatic  1.388  0.020  1.388
 5TC  C10  C5   aromatic  1.405  0.020  1.405
 5TC  C20  C21  aromatic  1.413  0.020  1.413
 5TC  C19  C18  single    1.521  0.020  1.521
 5TC  C    N    single    1.460  0.020  1.460
 5TC  C    C1   single    1.519  0.020  1.519
 5TC  C7   C6   aromatic  1.388  0.020  1.388
 5TC  C5   N    single    1.393  0.020  1.393
 5TC  C5   C6   aromatic  1.401  0.020  1.401
 5TC  C23  C26  single    1.420  0.020  1.420
 5TC  C23  C22  aromatic  1.398  0.020  1.398
 5TC  C3   C2   single    1.521  0.020  1.521
 5TC  C3   C4   single    1.522  0.020  1.522
 5TC  C26  N3   triple    1.154  0.020  1.154
 5TC  C2   C1   single    1.521  0.020  1.521
 5TC  N    C4   single    1.452  0.020  1.452
 5TC  C21  C22  aromatic  1.375  0.020  1.375
 5TC  C    H1   single    0.970  0.020  1.090
 5TC  C    H2   single    0.970  0.020  1.090
 5TC  N1   H3   single    0.860  0.020  1.020
 5TC  C11  H4   single    0.970  0.020  1.090
 5TC  C11  H5   single    0.970  0.020  1.090
 5TC  C7   H6   single    0.930  0.020  1.080
 5TC  C6   H7   single    0.930  0.020  1.080
 5TC  C9   H8   single    0.930  0.020  1.080
 5TC  C10  H9   single    0.930  0.020  1.080
 5TC  C4   H10  single    0.970  0.020  1.090
 5TC  C4   H11  single    0.970  0.020  1.090
 5TC  C3   H12  single    0.970  0.020  1.090
 5TC  C3   H13  single    0.970  0.020  1.090
 5TC  C2   H14  single    0.970  0.020  1.090
 5TC  C2   H15  single    0.970  0.020  1.090
 5TC  C1   H16  single    0.970  0.020  1.090
 5TC  C1   H17  single    0.970  0.020  1.090
 5TC  C13  H18  single    0.970  0.020  1.090
 5TC  C13  H19  single    0.970  0.020  1.090
 5TC  C14  H20  single    0.970  0.020  1.090
 5TC  C14  H21  single    0.970  0.020  1.090
 5TC  C15  H22  single    0.970  0.020  1.090
 5TC  C19  H23  single    0.970  0.020  1.090
 5TC  C19  H24  single    0.970  0.020  1.090
 5TC  C18  H25  single    0.970  0.020  1.090
 5TC  C18  H26  single    0.970  0.020  1.090
 5TC  C17  H27  single    0.970  0.020  1.090
 5TC  C17  H28  single    0.970  0.020  1.090
 5TC  C16  H29  single    0.970  0.020  1.090
 5TC  C16  H30  single    0.970  0.020  1.090
 5TC  C25  H31  single    0.930  0.020  1.080
 5TC  C24  H32  single    0.930  0.020  1.080
 5TC  C22  H33  single    0.930  0.020  1.080
 5TC  C21  H34  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
 5TC  C4   N    C5   117.58  3.000
 5TC  C4   N    C    113.04  3.000
 5TC  C5   N    C    116.71  3.000
 5TC  H2   C    H1   106.68  3.000
 5TC  H2   C    C1   109.19  3.000
 5TC  H1   C    C1   109.18  3.000
 5TC  H2   C    N    109.81  3.000
 5TC  H1   C    N    110.12  3.000
 5TC  C1   C    N    111.72  3.000
 5TC  C13  C12  N1   114.69  3.000
 5TC  N1   C12  O    122.05  3.000
 5TC  C13  C12  O    123.25  3.000
 5TC  H3   N1   C11  117.99  3.000
 5TC  H3   N1   C12  119.28  3.000
 5TC  C11  N1   C12  122.73  3.000
 5TC  C9   C8   C7   117.47  3.000
 5TC  C7   C8   C11  121.27  3.000
 5TC  C9   C8   C11  121.23  3.000
 5TC  H6   C7   C6   118.69  3.000
 5TC  H6   C7   C8   119.62  3.000
 5TC  C6   C7   C8   121.68  3.000
 5TC  H7   C6   C5   120.89  3.000
 5TC  H7   C6   C7   118.07  3.000
 5TC  C5   C6   C7   121.03  3.000
 5TC  H8   C9   C10  118.80  3.000
 5TC  H8   C9   C8   119.72  3.000
 5TC  C10  C9   C8   121.48  3.000
 5TC  H9   C10  C5   120.22  3.000
 5TC  H9   C10  C9   118.47  3.000
 5TC  C5   C10  C9   121.29  3.000
 5TC  C10  C5   C6   117.05  3.000
 5TC  C6   C5   N    122.72  3.000
 5TC  C10  C5   N    120.22  3.000
 5TC  H11  C4   H10  106.86  3.000
 5TC  H11  C4   C3   109.50  3.000
 5TC  H10  C4   C3   108.53  3.000
 5TC  H11  C4   N    111.53  3.000
 5TC  H10  C4   N    108.95  3.000
 5TC  C3   C4   N    111.32  3.000
 5TC  H13  C3   H12  106.87  3.000
 5TC  H13  C3   C2   110.99  3.000
 5TC  H12  C3   C2   109.75  3.000
 5TC  H13  C3   C4   108.50  3.000
 5TC  H12  C3   C4   108.88  3.000
 5TC  C2   C3   C4   111.71  3.000
 5TC  H15  C2   H14  106.71  3.000
 5TC  H15  C2   C1   109.28  3.000
 5TC  H14  C2   C1   110.83  3.000
 5TC  H15  C2   C3   109.67  3.000
 5TC  H14  C2   C3   110.67  3.000
 5TC  C1   C2   C3   109.62  3.000
 5TC  H17  C1   H16  106.94  3.000
 5TC  H17  C1   C2   110.02  3.000
 5TC  H16  C1   C2   110.98  3.000
 5TC  H17  C1   C    109.35  3.000
 5TC  H16  C1   C    108.66  3.000
 5TC  C2   C1   C    110.79  3.000
 5TC  H19  C13  H18  105.58  3.000
 5TC  H19  C13  C14  110.89  3.000
 5TC  H18  C13  C14  109.93  3.000
 5TC  H19  C13  C12  108.13  3.000
 5TC  H18  C13  C12  108.19  3.000
 5TC  C14  C13  C12  113.75  3.000
 5TC  H21  C14  H20  106.38  3.000
 5TC  H21  C14  C15  108.46  3.000
 5TC  H20  C14  C15  109.21  3.000
 5TC  H21  C14  C13  109.33  3.000
 5TC  H20  C14  C13  110.14  3.000
 5TC  C15  C14  C13  113.10  3.000
 5TC  H22  C15  C16  108.02  3.000
 5TC  H22  C15  C19  108.03  3.000
 5TC  C16  C15  C19  107.96  3.000
 5TC  H22  C15  C14  108.22  3.000
 5TC  C19  C15  C14  110.98  3.000
 5TC  C16  C15  C14  113.46  3.000
 5TC  H24  C19  H23  106.99  3.000
 5TC  H24  C19  C18  108.02  3.000
 5TC  H23  C19  C18  109.00  3.000
 5TC  H24  C19  C15  110.63  3.000
 5TC  H23  C19  C15  109.41  3.000
 5TC  C18  C19  C15  112.63  3.000
 5TC  H26  C18  H25  107.21  3.000
 5TC  H26  C18  N2   110.82  3.000
 5TC  H25  C18  N2   109.27  3.000
 5TC  H26  C18  C19  109.87  3.000
 5TC  H25  C18  C19  107.93  3.000
 5TC  N2   C18  C19  111.59  3.000
 5TC  C20  N2   C17  119.78  3.000
 5TC  C20  N2   C18  119.63  3.000
 5TC  C17  N2   C18  113.76  3.000
 5TC  H28  C17  H27  106.81  3.000
 5TC  H28  C17  C16  109.09  3.000
 5TC  H27  C17  C16  108.85  3.000
 5TC  H28  C17  N2   109.33  3.000
 5TC  H27  C17  N2   110.23  3.000
 5TC  C16  C17  N2   112.36  3.000
 5TC  H30  C16  H29  107.10  3.000
 5TC  H30  C16  C17  109.66  3.000
 5TC  H29  C16  C17  107.60  3.000
 5TC  H30  C16  C15  109.60  3.000
 5TC  H29  C16  C15  111.40  3.000
 5TC  C17  C16  C15  111.37  3.000
 5TC  C21  C20  C25  116.81  3.000
 5TC  C21  C20  N2   121.23  3.000
 5TC  C25  C20  N2   121.94  3.000
 5TC  H31  C25  C24  117.62  3.000
 5TC  H31  C25  C20  120.86  3.000
 5TC  C24  C25  C20  121.50  3.000
 5TC  H32  C24  C23  120.05  3.000
 5TC  H32  C24  C25  119.18  3.000
 5TC  C23  C24  C25  120.76  3.000
 5TC  C22  C23  C26  120.70  3.000
 5TC  C22  C23  C24  118.62  3.000
 5TC  C26  C23  C24  120.68  3.000
 5TC  N3   C26  C23  180.00  3.000
 5TC  H33  C22  C21  119.19  3.000
 5TC  H33  C22  C23  120.07  3.000
 5TC  C21  C22  C23  120.73  3.000
 5TC  H34  C21  C22  117.65  3.000
 5TC  H34  C21  C20  120.76  3.000
 5TC  C22  C21  C20  121.57  3.000
 5TC  H5   C11  H4   106.82  3.000
 5TC  H5   C11  C8   110.24  3.000
 5TC  H4   C11  C8   110.08  3.000
 5TC  H5   C11  N1   109.89  3.000
 5TC  H4   C11  N1   109.59  3.000
 5TC  C8   C11  N1   110.15  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
 5TC  CONST_01  C5   C10  C9   C8      0.00   0.0  0
 5TC  CONST_02  C5   C6   C7   C8      0.00   0.0  0
 5TC  CONST_03  C10  C9   C8   C7      0.00   0.0  0
 5TC  CONST_04  C10  C5   C6   C7      0.00   0.0  0
 5TC  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 5TC  CONST_06  C9   C10  C5   C6      0.00   0.0  0
 5TC  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 5TC  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 5TC  CONST_09  C22  C23  C24  C25     0.00   0.0  0
 5TC  CONST_10  C22  C21  C20  C25     0.00   0.0  0
 5TC  CONST_11  C21  C20  C25  C24     0.00   0.0  0
 5TC  CONST_12  C21  C22  C23  C24     0.00   0.0  0
 5TC  CONST_13  C9   C10  C5   N     180.00   0.0  0
 5TC  CONST_14  C7   C6   C5   N     180.00   0.0  0
 5TC  CONST_15  C24  C25  C20  N2    180.00   0.0  0
 5TC  CONST_16  C22  C21  C20  N2    180.00   0.0  0
 5TC  CONST_17  C10  C9   C8   C11   180.00   0.0  0
 5TC  CONST_18  C6   C7   C8   C11   180.00   0.0  0
 5TC  CONST_19  C26  C23  C24  C25   180.00   0.0  0
 5TC  CONST_20  C21  C22  C23  C26   180.00   0.0  0
 5TC  CONST_21  H9   C10  C5   N       0.00   0.0  0
 5TC  CONST_22  H7   C6   C5   N       0.00   0.0  0
 5TC  CONST_23  H8   C9   C8   C7    180.00   0.0  0
 5TC  CONST_24  H6   C7   C8   C9    180.00   0.0  0
 5TC  CONST_25  H31  C25  C20  N2      0.00   0.0  0
 5TC  CONST_26  H34  C21  C20  N2      0.00   0.0  0
 5TC  CONST_27  H32  C24  C25  C20   180.00   0.0  0
 5TC  CONST_28  H33  C22  C21  C20   180.00   0.0  0
 5TC  CONST_29  C11  N1   C12  O       0.00   0.0  0
 5TC  CONST_30  C13  C12  N1   C11   180.00   0.0  0
 5TC  CONST_31  H3   N1   C12  O     180.00   0.0  0
 5TC  Var_01    C2   C1   C    N      55.51  30.0  1
 5TC  Var_02    C2   C3   C4   N     -54.57  30.0  1
 5TC  Var_03    C10  C5   N    C     -49.28  30.0  2
 5TC  Var_04    C3   C4   N    C      55.50  30.0  1
 5TC  Var_05    C3   C2   C1   C     -54.19  30.0  1
 5TC  Var_06    C1   C    N    C5    162.56  30.0  1
 5TC  Var_07    C1   C2   C3   C4     54.01  30.0  1
 5TC  Var_08    N2   C17  C16  C15   -55.16  30.0  1
 5TC  Var_09    N2   C18  C19  C15    54.31  30.0  1
 5TC  Var_10    C17  N2   C18  C19   -52.42  30.0  1
 5TC  Var_11    C16  C17  N2   C18    53.44  30.0  1
 5TC  Var_12    C25  C20  N2   C18     3.31  30.0  2
 5TC  Var_13    C9   C8   C11  N1    -87.96  30.0  2
 5TC  Var_14    C15  C14  C13  C12   174.89  30.0  1
 5TC  Var_15    C8   C11  N1   C12  -177.17  30.0  1
 5TC  Var_16    C14  C13  C12  O      -0.14  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
 5TC  chir_01  C15  C16  C14  C19  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
 5TC  plan-1  N    0.020
 5TC  plan-1  C8   0.020
 5TC  plan-1  C7   0.020
 5TC  plan-1  C6   0.020
 5TC  plan-1  C9   0.020
 5TC  plan-1  C10  0.020
 5TC  plan-1  C5   0.020
 5TC  plan-1  H6   0.020
 5TC  plan-1  H7   0.020
 5TC  plan-1  H8   0.020
 5TC  plan-1  H9   0.020
 5TC  plan-1  C11  0.020
 5TC  plan-2  O    0.020
 5TC  plan-2  C12  0.020
 5TC  plan-2  N1   0.020
 5TC  plan-2  C13  0.020
 5TC  plan-2  H3   0.020
 5TC  plan-2  C11  0.020
 5TC  plan-3  N2   0.020
 5TC  plan-3  C20  0.020
 5TC  plan-3  C25  0.020
 5TC  plan-3  C24  0.020
 5TC  plan-3  C23  0.020
 5TC  plan-3  C26  0.020
 5TC  plan-3  N3   0.020
 5TC  plan-3  C22  0.020
 5TC  plan-3  C21  0.020
 5TC  plan-3  H31  0.020
 5TC  plan-3  H32  0.020
 5TC  plan-3  H33  0.020
 5TC  plan-3  H34  0.020

