I40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C10 | sing | 1.51Å | 1.56Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.39Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.59Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C4 | C11 | sing | 1.51Å | 1.59Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C5 | C11 | doub | 1.39Å | 1.51Å | Aromatic |
| C5 | C12 | sing | 1.41Å | 1.46Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.33Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.36Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C13 | sing | 1.41Å | 1.45Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N1 | C10 | doub | 1.32Å | 1.29Å | Aromatic |
| N1 | C13 | sing | 1.33Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C12 | C13 | doub | 1.42Å | 1.53Å | Aromatic |
| N2 | C14 | sing | 1.47Å | 1.49Å | |
| N2 | H2N1 | sing | 1.01Å | 1.02Å | |
| I1 | C17 | sing | 2.09Å | 2.04Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.34Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.34Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 117.3° | 110.6° |
| C2 | C1 | H12 | 109.3° | 109.2° |
| C2 | C1 | H11 | 109.4° | 109.4° |
| C1 | C2 | C3 | 114.2° | 108.5° |
| C1 | C2 | H22 | 110.5° | 109.7° |
| C1 | C2 | H21 | 110.5° | 109.6° |
| C10 | C1 | H12 | 109.4° | 109.2° |
| C10 | C1 | H11 | 109.4° | 109.2° |
| C1 | C10 | N1 | 117.3° | 117.0° |
| C1 | C10 | C11 | 114.2° | 122.1° |
| H12 | C1 | H11 | 100.7° | 109.2° |
| C3 | C2 | H22 | 110.5° | 109.7° |
| C3 | C2 | H21 | 110.5° | 109.6° |
| C2 | C3 | C4 | 118.9° | 108.3° |
| C2 | C3 | H32 | 108.8° | 109.7° |
| C2 | C3 | H31 | 108.8° | 109.7° |
| H22 | C2 | H21 | 99.7° | 109.8° |
| C4 | C3 | H32 | 108.8° | 109.7° |
| C4 | C3 | H31 | 108.8° | 109.8° |
| C3 | C4 | C11 | 109.8° | 110.6° |
| C3 | C4 | H42 | 112.0° | 109.2° |
| C3 | C4 | H41 | 112.1° | 109.2° |
| H32 | C3 | H31 | 101.2° | 109.7° |
| C11 | C4 | H42 | 112.1° | 109.3° |
| C11 | C4 | H41 | 112.1° | 109.2° |
| C4 | C11 | C5 | 120.7° | 117.5° |
| C4 | C11 | C10 | 126.4° | 122.8° |
| H42 | C4 | H41 | 98.3° | 109.2° |
| C11 | C5 | C12 | 121.8° | 118.4° |
| C11 | C5 | N2 | 108.9° | 120.8° |
| C5 | C11 | C10 | 112.8° | 119.7° |
| C12 | C5 | N2 | 129.3° | 120.7° |
| C5 | C12 | C6 | 129.2° | 121.7° |
| C5 | C12 | C13 | 114.8° | 118.6° |
| C5 | N2 | C14 | 130.3° | 106.7° |
| C5 | N2 | H2N1 | 105.0° | 106.7° |
| C7 | C6 | C12 | 124.6° | 119.7° |
| C7 | C6 | H6 | 117.8° | 120.1° |
| C6 | C7 | C8 | 118.0° | 120.8° |
| C6 | C7 | H7 | 119.8° | 119.7° |
| C12 | C6 | H6 | 117.6° | 120.2° |
| C6 | C12 | C13 | 116.0° | 119.7° |
| C8 | C7 | H7 | 122.2° | 119.6° |
| C7 | C8 | C9 | 123.3° | 121.0° |
| C7 | C8 | H8 | 121.9° | 119.5° |
| C9 | C8 | H8 | 114.8° | 119.5° |
| C8 | C9 | C13 | 120.9° | 119.8° |
| C8 | C9 | H9 | 115.2° | 120.1° |
| C13 | C9 | H9 | 124.0° | 120.1° |
| C9 | C13 | N1 | 121.6° | 121.2° |
| C9 | C13 | C12 | 117.2° | 119.0° |
| C10 | N1 | C13 | 120.9° | 122.6° |
| N1 | C10 | C11 | 128.5° | 120.9° |
| N1 | C13 | C12 | 121.2° | 119.8° |
| C14 | N2 | H2N1 | 105.0° | 106.7° |
| N2 | C14 | C15 | 101.8° | 109.4° |
| N2 | C14 | H142 | 115.1° | 109.5° |
| N2 | C14 | H141 | 115.1° | 109.5° |
| I1 | C17 | C16 | 121.4° | 120.0° |
| I1 | C17 | C18 | 115.0° | 120.0° |
| C15 | C14 | H142 | 115.1° | 109.5° |
| C15 | C14 | H141 | 115.1° | 109.5° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | C20 | 120.1° | 120.0° |
| H142 | C14 | H141 | 95.3° | 109.4° |
| C16 | C15 | C20 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.3° | 120.0° |
| C15 | C16 | H16 | 121.6° | 120.0° |
| C15 | C20 | C19 | 117.4° | 120.0° |
| C15 | C20 | H20 | 121.5° | 120.0° |
| C17 | C16 | H16 | 119.2° | 120.0° |
| C16 | C17 | C18 | 123.5° | 120.0° |
| C17 | C18 | C19 | 118.9° | 120.0° |
| C17 | C18 | H18 | 122.2° | 120.0° |
| C19 | C18 | H18 | 118.9° | 120.0° |
| C18 | C19 | C20 | 120.9° | 120.0° |
| C18 | C19 | H19 | 116.4° | 120.0° |
| C20 | C19 | H19 | 122.7° | 120.0° |
| C19 | C20 | H20 | 121.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | H12 | 125.2° | 120.2° |
| C2 | C1 | C10 | H11 | 125.3° | 120.4° |
| C2 | C1 | H12 | H11 | 115.1° | 119.5° |
| C1 | C2 | C3 | H22 | 125.3° | 119.7° |
| C1 | C2 | C3 | H21 | 125.3° | 119.7° |
| C1 | C2 | H22 | H21 | 116.4° | 120.5° |
| C1 | C2 | C3 | C4 | 51.2° | 70.1° |
| C1 | C2 | C3 | H32 | 176.5° | 49.6° |
| C1 | C2 | C3 | H31 | 74.1° | 170.1° |
| C2 | C1 | C10 | N1 | 159.4° | 162.3° |
| C2 | C1 | C10 | C11 | 20.9° | 17.9° |
| C10 | C1 | H12 | H11 | 115.2° | 119.4° |
| C10 | C1 | C2 | C3 | 47.3° | 51.5° |
| C10 | C1 | C2 | H22 | 78.0° | 171.2° |
| C10 | C1 | C2 | H21 | 172.6° | 68.2° |
| C1 | C10 | C11 | C4 | 0.4° | 0.6° |
| C1 | C10 | C11 | C5 | 179.0° | 179.7° |
| C1 | C10 | N1 | C11 | 179.6° | 179.8° |
| C1 | C10 | N1 | C13 | 179.3° | 179.7° |
| H12 | C1 | C2 | C3 | 78.0° | 68.7° |
| H12 | C1 | C2 | H22 | 156.7° | 51.0° |
| H12 | C1 | C2 | H21 | 47.3° | 171.6° |
| H12 | C1 | C10 | N1 | 75.3° | 77.5° |
| H12 | C1 | C10 | C11 | 104.4° | 102.3° |
| H11 | C1 | C2 | C3 | 172.6° | 171.8° |
| H11 | C1 | C2 | H22 | 47.3° | 68.4° |
| H11 | C1 | C2 | H21 | 62.1° | 52.2° |
| H11 | C1 | C10 | N1 | 34.2° | 41.8° |
| H11 | C1 | C10 | C11 | 146.1° | 138.3° |
| C3 | C2 | H22 | H21 | 116.3° | 120.5° |
| C2 | C3 | C4 | H32 | 125.3° | 119.6° |
| C2 | C3 | C4 | H31 | 125.3° | 119.8° |
| C2 | C3 | H32 | H31 | 114.5° | 120.6° |
| C2 | C3 | C4 | C11 | 28.6° | 50.9° |
| C2 | C3 | C4 | H42 | 96.7° | 69.4° |
| C2 | C3 | C4 | H41 | 153.9° | 171.2° |
| H22 | C2 | C3 | C4 | 74.1° | 170.2° |
| H22 | C2 | C3 | H32 | 51.2° | 70.2° |
| H22 | C2 | C3 | H31 | 160.6° | 50.4° |
| H21 | C2 | C3 | C4 | 176.5° | 49.6° |
| H21 | C2 | C3 | H32 | 58.2° | 169.2° |
| H21 | C2 | C3 | H31 | 51.2° | 70.2° |
| C4 | C3 | H32 | H31 | 114.5° | 120.6° |
| C3 | C4 | C11 | H42 | 125.2° | 120.3° |
| C3 | C4 | C11 | H41 | 125.3° | 120.3° |
| C3 | C4 | H42 | H41 | 118.0° | 119.4° |
| C3 | C4 | C11 | C5 | 176.6° | 162.8° |
| C3 | C4 | C11 | C10 | 1.9° | 17.5° |
| H32 | C3 | C4 | C11 | 153.9° | 68.7° |
| H32 | C3 | C4 | H42 | 28.6° | 171.0° |
| H32 | C3 | C4 | H41 | 80.8° | 51.5° |
| H31 | C3 | C4 | C11 | 96.7° | 170.7° |
| H31 | C3 | C4 | H42 | 138.0° | 50.4° |
| H31 | C3 | C4 | H41 | 28.6° | 69.0° |
| C11 | C4 | H42 | H41 | 118.1° | 119.4° |
| C4 | C11 | C5 | C10 | 178.7° | 179.7° |
| C4 | C11 | C5 | C12 | 179.1° | 180.0° |
| C4 | C11 | C5 | N2 | 0.2° | 0.3° |
| C4 | C11 | C10 | N1 | 179.3° | 179.6° |
| H42 | C4 | C11 | C5 | 58.1° | 76.9° |
| H42 | C4 | C11 | C10 | 123.3° | 102.8° |
| H41 | C4 | C11 | C5 | 51.4° | 42.5° |
| H41 | C4 | C11 | C10 | 127.1° | 137.8° |
| C11 | C5 | C12 | N2 | 178.7° | 179.7° |
| C11 | C5 | C12 | C6 | 179.9° | 179.8° |
| C5 | C11 | C10 | N1 | 0.7° | 0.1° |
| C11 | C5 | C12 | C13 | 0.0° | 0.6° |
| C11 | C5 | N2 | C14 | 176.0° | 96.9° |
| C11 | C5 | N2 | H2N1 | 50.7° | 149.3° |
| C5 | C12 | C6 | C7 | 179.9° | 179.7° |
| C5 | C12 | C6 | C13 | 179.9° | 179.1° |
| C5 | C12 | C6 | H6 | 0.1° | 0.6° |
| C5 | C12 | C13 | C9 | 180.0° | 179.7° |
| C5 | C12 | C13 | N1 | 0.4° | 0.6° |
| C12 | C5 | C11 | C10 | 0.4° | 0.3° |
| C12 | C5 | N2 | C14 | 2.8° | 82.8° |
| C12 | C5 | N2 | H2N1 | 128.1° | 30.9° |
| N2 | C5 | C12 | C6 | 1.2° | 0.5° |
| N2 | C5 | C11 | C10 | 178.5° | 180.0° |
| N2 | C5 | C12 | C13 | 178.7° | 179.6° |
| C5 | N2 | C14 | H2N1 | 125.3° | 113.8° |
| C5 | N2 | C14 | C15 | 98.6° | 174.8° |
| C5 | N2 | C14 | H142 | 26.7° | 54.8° |
| C5 | N2 | C14 | H141 | 136.2° | 65.2° |
| C7 | C6 | C12 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C12 | C13 | 0.1° | 0.5° |
| C12 | C6 | C7 | C8 | 0.1° | 0.3° |
| C12 | C6 | C7 | H7 | 179.9° | 179.8° |
| C6 | C12 | C13 | C9 | 0.1° | 0.5° |
| C6 | C12 | C13 | N1 | 179.6° | 179.8° |
| H6 | C6 | C7 | C8 | 179.9° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H6 | C6 | C12 | C13 | 179.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C13 | 0.2° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 179.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| C8 | C9 | C13 | H9 | 180.0° | 180.0° |
| C8 | C9 | C13 | N1 | 179.7° | 179.9° |
| C8 | C9 | C13 | C12 | 0.1° | 0.3° |
| H8 | C8 | C9 | C13 | 179.9° | 180.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| C9 | C13 | N1 | C10 | 179.8° | 179.9° |
| C9 | C13 | N1 | C12 | 179.6° | 179.7° |
| H9 | C9 | C13 | N1 | 0.3° | 0.1° |
| H9 | C9 | C13 | C12 | 179.9° | 179.8° |
| C10 | N1 | C13 | C12 | 0.2° | 0.2° |
| C13 | N1 | C10 | C11 | 0.4° | 0.2° |
| N2 | C14 | C15 | H142 | 125.3° | 120.0° |
| N2 | C14 | C15 | H141 | 125.3° | 120.0° |
| N2 | C14 | H142 | H141 | 121.0° | 120.0° |
| N2 | C14 | C15 | C16 | 52.9° | 89.8° |
| N2 | C14 | C15 | C20 | 125.9° | 90.1° |
| H2N1 | N2 | C14 | C15 | 26.7° | 71.5° |
| H2N1 | N2 | C14 | H142 | 152.0° | 168.5° |
| H2N1 | N2 | C14 | H141 | 98.5° | 48.6° |
| I1 | C17 | C16 | C15 | 179.7° | 179.8° |
| I1 | C17 | C16 | C18 | 179.7° | 179.8° |
| I1 | C17 | C16 | H16 | 0.3° | 0.2° |
| I1 | C17 | C18 | C19 | 179.8° | 180.0° |
| I1 | C17 | C18 | H18 | 0.2° | 0.1° |
| C15 | C14 | H142 | H141 | 121.0° | 120.0° |
| C14 | C15 | C16 | C20 | 178.8° | 179.9° |
| C14 | C15 | C16 | C17 | 179.0° | 179.7° |
| C14 | C15 | C16 | H16 | 1.0° | 0.1° |
| C14 | C15 | C20 | C19 | 179.0° | 180.0° |
| C14 | C15 | C20 | H20 | 1.0° | 0.1° |
| H142 | C14 | C15 | C16 | 178.2° | 30.2° |
| H142 | C14 | C15 | C20 | 0.6° | 149.9° |
| H141 | C14 | C15 | C16 | 72.3° | 150.2° |
| H141 | C14 | C15 | C20 | 108.9° | 29.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.6° |
| C15 | C16 | C17 | C18 | 0.1° | 0.4° |
| C16 | C15 | C20 | C19 | 0.2° | 0.2° |
| C16 | C15 | C20 | H20 | 179.8° | 179.8° |
| C20 | C15 | C16 | C17 | 0.2° | 0.4° |
| C20 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C20 | C19 | C18 | 0.0° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | H19 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | H18 | 179.9° | 179.8° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 179.9° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
