M8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.40Å | 1.44Å | |
| C2 | C8 | sing | 1.48Å | 1.46Å | |
| C6 | C9 | sing | 1.48Å | 1.52Å | |
| C6 | O11 | doub | 1.22Å | 1.23Å | |
| C4 | C12 | sing | 1.51Å | 1.48Å | |
| C10 | O13 | doub | 1.21Å | 1.26Å | |
| C7 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C19 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | N20 | sing | 1.35Å | 1.38Å | |
| C10 | C21 | sing | 1.51Å | 1.51Å | |
| C12 | C21 | sing | 1.53Å | 1.45Å | |
| C10 | O23 | sing | 1.34Å | 1.28Å | |
| C18 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | F26 | sing | 1.35Å | 1.34Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C3 | H27 | sing | 1.08Å | 1.08Å | |
| C5 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| N20 | H38 | sing | 0.97Å | 1.00Å | |
| N20 | H37 | sing | 0.97Å | 1.00Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 106.7° | 107.9° |
| C2 | N1 | C4 | 109.7° | 108.5° |
| C2 | N1 | C7 | 125.2° | 125.8° |
| N1 | C2 | C8 | 128.5° | 126.0° |
| C2 | C3 | C5 | 108.9° | 107.4° |
| C3 | C2 | C8 | 124.3° | 126.1° |
| C2 | C3 | H27 | 125.5° | 126.3° |
| N1 | C4 | C5 | 109.7° | 108.5° |
| C4 | N1 | C7 | 124.7° | 125.7° |
| N1 | C4 | C12 | 119.1° | 125.7° |
| C3 | C5 | C4 | 105.1° | 107.8° |
| C5 | C3 | H27 | 125.6° | 126.3° |
| C3 | C5 | H28 | 127.5° | 126.1° |
| C5 | C4 | C12 | 131.3° | 125.8° |
| C4 | C5 | H28 | 127.4° | 126.2° |
| N1 | C7 | C14 | 116.0° | 119.9° |
| N1 | C7 | C15 | 121.8° | 119.9° |
| C2 | C8 | C18 | 120.5° | 120.1° |
| C2 | C8 | C19 | 121.3° | 120.1° |
| C9 | C6 | O11 | 120.7° | 120.0° |
| C6 | C9 | C16 | 117.2° | 120.1° |
| C6 | C9 | C17 | 122.5° | 120.1° |
| C9 | C6 | N20 | 114.3° | 120.1° |
| O11 | C6 | N20 | 124.9° | 120.0° |
| C4 | C12 | C21 | 114.4° | 109.4° |
| C4 | C12 | H30 | 108.3° | 109.5° |
| C4 | C12 | H29 | 108.2° | 109.5° |
| O13 | C10 | C21 | 116.7° | 120.0° |
| O13 | C10 | O23 | 122.8° | 120.0° |
| C14 | C7 | C15 | 122.1° | 120.2° |
| C7 | C14 | C17 | 116.7° | 120.0° |
| C7 | C14 | H31 | 121.7° | 120.0° |
| C7 | C15 | C16 | 120.6° | 120.1° |
| C7 | C15 | H32 | 119.7° | 120.0° |
| C9 | C16 | C15 | 119.8° | 119.9° |
| C16 | C9 | C17 | 120.3° | 119.8° |
| C9 | C16 | H33 | 120.1° | 120.1° |
| C16 | C15 | H32 | 119.7° | 120.0° |
| C15 | C16 | H33 | 120.1° | 120.0° |
| C9 | C17 | C14 | 120.4° | 120.0° |
| C9 | C17 | H34 | 119.8° | 120.0° |
| C14 | C17 | H34 | 119.8° | 120.1° |
| C17 | C14 | H31 | 121.6° | 120.0° |
| C18 | C8 | C19 | 118.2° | 119.8° |
| C8 | C18 | C24 | 123.0° | 119.9° |
| C8 | C18 | H35 | 118.5° | 120.0° |
| C8 | C19 | C25 | 120.7° | 119.9° |
| C8 | C19 | H36 | 119.6° | 120.0° |
| C6 | N20 | H38 | 120.0° | 120.0° |
| C6 | N20 | H37 | 120.0° | 120.0° |
| C10 | C21 | C12 | 110.3° | 109.5° |
| C21 | C10 | O23 | 120.5° | 120.0° |
| C10 | C21 | H40 | 109.3° | 109.5° |
| C10 | C21 | H39 | 109.3° | 109.4° |
| C12 | C21 | H40 | 109.3° | 109.5° |
| C12 | C21 | H39 | 109.3° | 109.4° |
| C21 | C12 | H30 | 108.2° | 109.5° |
| C21 | C12 | H29 | 108.2° | 109.4° |
| C10 | O23 | H1 | 109.5° | 117.0° |
| C18 | C24 | C22 | 115.4° | 120.1° |
| C24 | C18 | H35 | 118.5° | 120.1° |
| C18 | C24 | H42 | 122.3° | 119.9° |
| C24 | C22 | C25 | 121.9° | 120.2° |
| C24 | C22 | F26 | 116.7° | 119.9° |
| C22 | C24 | H42 | 122.3° | 119.9° |
| C19 | C25 | C22 | 120.7° | 120.1° |
| C25 | C19 | H36 | 119.6° | 120.1° |
| C19 | C25 | H43 | 119.6° | 119.9° |
| C25 | C22 | F26 | 121.4° | 119.9° |
| C22 | C25 | H43 | 119.7° | 120.0° |
| H40 | C21 | H39 | 109.5° | 109.5° |
| H30 | C12 | H29 | 109.5° | 109.5° |
| H38 | N20 | H37 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C8 | 172.5° | 179.9° |
| C2 | N1 | C4 | C7 | 173.0° | 179.7° |
| N1 | C2 | C3 | C5 | 0.8° | 0.0° |
| C2 | N1 | C4 | C5 | 1.0° | 0.0° |
| C2 | N1 | C4 | C12 | 178.3° | 180.0° |
| C2 | N1 | C7 | C14 | 73.0° | 68.7° |
| C2 | N1 | C7 | C15 | 110.4° | 111.3° |
| N1 | C2 | C8 | C18 | 33.0° | 159.4° |
| N1 | C2 | C8 | C19 | 145.2° | 20.6° |
| N1 | C2 | C3 | H27 | 179.2° | 180.0° |
| C3 | C2 | N1 | C4 | 1.1° | 0.0° |
| C2 | C3 | C5 | H27 | 180.0° | 180.0° |
| C2 | C3 | C5 | C4 | 0.2° | 0.0° |
| C3 | C2 | N1 | C7 | 174.0° | 179.7° |
| C3 | C2 | C8 | C18 | 137.9° | 20.5° |
| C3 | C2 | C8 | C19 | 43.9° | 159.5° |
| C2 | C3 | C5 | H28 | 179.8° | 180.0° |
| N1 | C4 | C5 | C3 | 0.4° | 0.0° |
| N1 | C4 | C5 | C12 | 179.2° | 179.9° |
| C4 | N1 | C2 | C8 | 173.2° | 180.0° |
| C4 | N1 | C7 | C14 | 98.9° | 111.6° |
| C4 | N1 | C7 | C15 | 77.7° | 68.4° |
| N1 | C4 | C12 | C21 | 176.8° | 95.0° |
| N1 | C4 | C5 | H28 | 179.6° | 180.0° |
| N1 | C4 | C12 | H30 | 62.5° | 145.0° |
| N1 | C4 | C12 | H29 | 56.1° | 24.9° |
| C3 | C5 | C4 | H28 | 180.0° | 180.0° |
| C5 | C3 | C2 | C8 | 173.4° | 179.9° |
| C3 | C5 | C4 | C12 | 178.8° | 180.0° |
| C5 | C4 | N1 | C7 | 173.9° | 179.8° |
| C5 | C4 | C12 | C21 | 2.3° | 85.1° |
| C4 | C5 | C3 | H27 | 179.8° | 180.0° |
| C5 | C4 | C12 | H30 | 118.4° | 34.9° |
| C5 | C4 | C12 | H29 | 123.0° | 155.0° |
| C7 | N1 | C2 | C8 | 13.9° | 0.3° |
| C7 | N1 | C4 | C12 | 5.4° | 0.3° |
| N1 | C7 | C14 | C15 | 176.6° | 180.0° |
| N1 | C7 | C15 | C16 | 179.6° | 180.0° |
| N1 | C7 | C14 | C17 | 179.7° | 179.5° |
| N1 | C7 | C15 | H32 | 0.4° | 0.3° |
| N1 | C7 | C14 | H31 | 0.3° | 0.1° |
| C2 | C8 | C18 | C19 | 178.3° | 180.0° |
| C2 | C8 | C18 | C24 | 180.0° | 179.9° |
| C2 | C8 | C19 | C25 | 179.2° | 180.0° |
| C2 | C8 | C18 | H35 | 0.0° | 0.2° |
| C2 | C8 | C19 | H36 | 0.8° | 0.2° |
| C8 | C2 | C3 | H27 | 6.7° | 0.0° |
| C9 | C6 | O11 | N20 | 176.7° | 180.0° |
| C6 | C9 | C16 | C17 | 178.4° | 179.9° |
| C6 | C9 | C16 | C15 | 179.8° | 180.0° |
| C6 | C9 | C17 | C14 | 179.2° | 179.5° |
| C6 | C9 | C16 | H33 | 0.2° | 0.0° |
| C6 | C9 | C17 | H34 | 0.8° | 0.0° |
| C9 | C6 | N20 | H38 | 176.9° | 0.0° |
| C9 | C6 | N20 | H37 | 3.2° | 180.0° |
| O11 | C6 | C9 | C16 | 20.6° | 0.0° |
| O11 | C6 | C9 | C17 | 157.7° | 179.9° |
| O11 | C6 | N20 | H38 | 0.0° | 180.0° |
| O11 | C6 | N20 | H37 | 180.0° | 0.0° |
| C4 | C12 | C21 | C10 | 177.1° | 180.0° |
| C4 | C12 | C21 | H30 | 120.7° | 120.0° |
| C4 | C12 | C21 | H29 | 120.7° | 120.0° |
| C4 | C12 | C21 | H40 | 57.0° | 60.0° |
| C4 | C12 | C21 | H39 | 62.8° | 60.0° |
| C12 | C4 | C5 | H28 | 1.3° | 0.1° |
| C4 | C12 | H30 | H29 | 117.8° | 120.1° |
| O13 | C10 | C21 | O23 | 179.7° | 179.7° |
| O13 | C10 | C21 | C12 | 66.3° | 0.0° |
| O13 | C10 | C21 | H40 | 53.9° | 120.0° |
| O13 | C10 | C21 | H39 | 173.6° | 119.9° |
| O13 | C10 | O23 | H1 | 0.0° | 0.1° |
| C14 | C7 | C15 | C16 | 3.2° | 0.0° |
| C7 | C14 | C17 | C9 | 3.3° | 0.8° |
| C7 | C14 | C17 | H31 | 180.0° | 179.4° |
| C14 | C7 | C15 | H32 | 176.8° | 179.7° |
| C7 | C14 | C17 | H34 | 176.7° | 179.7° |
| C7 | C15 | C16 | C9 | 2.2° | 0.2° |
| C7 | C15 | C16 | H32 | 180.0° | 179.7° |
| C15 | C7 | C14 | C17 | 3.7° | 0.5° |
| C7 | C15 | C16 | H33 | 177.8° | 179.8° |
| C15 | C7 | C14 | H31 | 176.3° | 179.9° |
| C9 | C16 | C15 | H33 | 180.0° | 180.0° |
| C16 | C9 | C17 | C14 | 2.5° | 0.6° |
| C16 | C9 | C6 | N20 | 162.4° | 180.0° |
| C9 | C16 | C15 | H32 | 177.8° | 179.9° |
| C16 | C9 | C17 | H34 | 177.5° | 180.0° |
| C15 | C16 | C9 | C17 | 1.9° | 0.1° |
| C9 | C17 | C14 | H34 | 180.0° | 179.5° |
| C17 | C9 | C6 | N20 | 19.3° | 0.0° |
| C17 | C9 | C16 | H33 | 178.1° | 180.0° |
| C9 | C17 | C14 | H31 | 176.7° | 179.8° |
| C8 | C18 | C24 | H35 | 180.0° | 179.8° |
| C8 | C18 | C24 | C22 | 0.6° | 0.2° |
| C18 | C8 | C19 | C25 | 2.5° | 0.0° |
| C18 | C8 | C19 | H36 | 177.5° | 179.8° |
| C8 | C18 | C24 | H42 | 179.4° | 179.7° |
| C19 | C8 | C18 | C24 | 1.7° | 0.0° |
| C8 | C19 | C25 | H36 | 180.0° | 179.8° |
| C8 | C19 | C25 | C22 | 2.3° | 0.2° |
| C19 | C8 | C18 | H35 | 178.3° | 179.8° |
| C8 | C19 | C25 | H43 | 177.7° | 179.7° |
| C6 | N20 | H38 | H37 | 180.0° | 179.9° |
| C10 | C21 | C12 | H40 | 120.1° | 120.0° |
| C10 | C21 | C12 | H39 | 120.1° | 120.0° |
| C10 | C21 | H40 | H39 | 119.6° | 120.0° |
| C10 | C21 | C12 | H30 | 56.4° | 60.0° |
| C10 | C21 | C12 | H29 | 62.2° | 60.0° |
| C21 | C10 | O23 | H1 | 179.7° | 179.7° |
| C12 | C21 | C10 | O23 | 113.5° | 179.7° |
| C12 | C21 | H40 | H39 | 119.6° | 120.0° |
| C21 | C12 | H30 | H29 | 117.8° | 119.9° |
| O23 | C10 | C21 | H40 | 126.4° | 60.3° |
| O23 | C10 | C21 | H39 | 6.6° | 59.7° |
| C18 | C24 | C22 | H42 | 180.0° | 179.9° |
| C18 | C24 | C22 | C25 | 0.2° | 0.5° |
| C18 | C24 | C22 | F26 | 179.5° | 180.0° |
| C24 | C22 | C25 | C19 | 1.0° | 0.5° |
| C24 | C22 | C25 | F26 | 179.7° | 179.6° |
| C22 | C24 | C18 | H35 | 179.4° | 180.0° |
| C24 | C22 | C25 | H43 | 178.9° | 179.5° |
| C19 | C25 | C22 | H43 | 180.0° | 179.9° |
| C19 | C25 | C22 | F26 | 178.7° | 180.0° |
| C22 | C25 | C19 | H36 | 177.7° | 180.0° |
| C25 | C22 | C24 | H42 | 179.8° | 179.5° |
| F26 | C22 | C24 | H42 | 0.5° | 0.1° |
| F26 | C22 | C25 | H43 | 1.4° | 0.1° |
| H32 | C15 | C16 | H33 | 2.2° | 0.0° |
| H34 | C17 | C14 | H31 | 3.3° | 0.3° |
| H35 | C18 | C24 | H42 | 0.6° | 0.1° |
| H36 | C19 | C25 | H43 | 2.3° | 0.1° |
| H40 | C21 | C12 | H30 | 63.8° | NaN° |
| H40 | C21 | C12 | H29 | 177.7° | 60.0° |
| H39 | C21 | C12 | H30 | 176.5° | 60.0° |
| H39 | C21 | C12 | H29 | 57.9° | 179.9° |
| H27 | C3 | C5 | H28 | 0.2° | 0.0° |
