No (i) Type Definitionb
Stretching
1 – 5 C – N N1-C2, N1-C6, N4-C3, N4-C5, N1-C7.
6-13 C – C C2-C3, C6-C5, C7-C8, C8-C9, C9-C10, C10-C11, C11-C12, C12-C7.
14-17 C – H C8-H22, C9-H23, C10-H24, C11-H25.
18 C-Cl C12-Cl26.
19 N - H N4-H17.
20 - 27 CH2 C2-H13, C2-H14, C3-H15, C3-H16, C5-H18, C5-H19, C6-H20, C6-H21.
Bending
28- 33 bRing 1 N1-C2-C3, C3-N4-C5, C5-C6-N1,C2-C3-N4,N4-C5-C6,C6-N1-C2
34 - 39 bRing 2 C7-C8-C9, C8-C9-C10, C9-C10-C11, C10-C11-C12, C11-C12-C7,C12-C7-C8.
40- 47 bCH H22-C8-C7,H22-C8-C9, H23-C9-C8,H23-C9-C10,H24-C10-C9, H24-C10-C11, H25-C11-C10,H25-C11-C12.
48,49 bNH H17-N4-C3,H17-N4-C5.
50 – 53 bCN C7-N1-C6,C7-N1-C2,N1-C7-C12,N1-C7-C8.
54,55 bCCl Cl26-C12-C7,Cl26-C12-C11.
56- 71 bCH2 N1-C2-H13, N1-C2-H14, C2-C3-H15, C2-C3-H16, C3-C2-H13, C3-C2-H14, N4-C3-H15, N4-C3-H16,N4-C5-H18, N4-C5-H19, C5-C6-H20, C5-C6-H21, C6-C5-H18, C6-C5-H19, N1-C6-H20, N1-C6-H21.
Out-of-Plane Bending
72-75 gCH H22-C8-C7-C9,H23-C9-C8-C10,H24-C10-C9-C11,H25-C11-C10-C12.
76 gNH H17-N4-C3-C5.
77,78 gCN C7-N1-C2-C6,N1-C7-C8-C12.
79 gCCL Cl26-C12-C7-C11.
Torsion
80-85 tRing1 N1-C2-C3-N4, C3-N4-C5-C6, C5-C6-N1-C2, C2-C3-N4-C5, N4-C5-C6-N1, C6-N1-C2-C3.
86-91 tRing2 C7-C8-C9-C10, C9-C10-C11-C12, C11-C12-C7-C8, C8-C9-C10-C11, C10-C11-C12-C7,C12-C7-C8-C9.
92,93 tpiph C6-N1-C7-C12, C2-N1-C7-C8.
bfor numbering of atom refer figure1.
Abbreviations used: b, bending; g, deformation; t, torsion.
Table 6: Definition of internal coordinates of CPP.