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- 20 CH (Methyl) C27-H28, C27-H29, C27-H30.
21 N - H N4-H17.
22-23 C-O C12-O26, C27-O26.
24 - 31 CH2 C2-H13, C2-H14, C3-H15, C3-H16, C5-H18, C5-H19, C6-H20, C6-H21.
Bending
32- 37 bRing 1 N1-C2-C3, C3-N4-C5, C5-C6-N1,C2-C3-N4,N4-C5-C6,C6-N1-C2
38 - 43 bRing 2 C7-C8-C9, C8-C9-C10, C9-C10-C11, C10-C11-C12, C11-C12-C7,C12-C7-C8.
44 - 51 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.
52,53 bNH H17-N4-C3,H17-N4-C5.
54 - 57 bCN C7-N1-C6,C7-N1-C2,N1-C7-C12,N1-C7-C8.
58,59 bCO C7-C12-O26,C11-C12-O26.
60 bCOC C27-O26-C12.
61 - 66 bCH3 H29-C27-H30, H29-C27-H28, H30-C27-H28, O26-C27-H29, O26-C27-H30, O26-C27-H28.
67 - 82 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
83-86 gCH H22-C8-C7-C9,H23-C9-C8-C10,H24-C10-C9-C11,H25-C11-C10-C12.
87 gNH H17-N4-C3-C5.
88, 89 gCN C7-N1-C2-C6,N1-C7-C8-C12.
90 gOCO O26-C12-C7-C11.
Torsion
91-96 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.
97-102 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.
103-104 tCOC C27-O26-C12-C7,C27-O26-C12-C7.
105-107 tOCH3 C12-O26-C27-H28,C12-O26-C27-H29,C12-O26-C27-H30.
108,109 tpiph C6-N1-C7-C12, C2-N1-C7-C8.
bfor numbering of atom refer figure1.
Abbreviations used: b, bending; g, deformation; t, torsion.
Table 5: Definition of internal coordinates of MPP.