M8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | trip | 1.14Å | 1.14Å | |
| C | C1 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| O | C7 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.40Å | 1.42Å | |
| C13 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | C14 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C16 | sing | 1.47Å | 1.47Å | |
| N4 | C20 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 178.0° | 180.0° |
| C | C1 | C2 | 120.4° | 120.0° |
| C | C1 | C6 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | H7 | 119.6° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C3 | C4 | C7 | 119.7° | 120.0° |
| C4 | C3 | H7 | 119.6° | 120.0° |
| O | C7 | C4 | 120.6° | 120.0° |
| O | C7 | N1 | 123.6° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C5 | C4 | C7 | 121.5° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C4 | C7 | N1 | 115.7° | 120.0° |
| C7 | N1 | C8 | 128.3° | 120.0° |
| C7 | N1 | H1 | 115.8° | 120.0° |
| N1 | C8 | C13 | 123.4° | 119.8° |
| N1 | C8 | C9 | 116.3° | 119.8° |
| C8 | N1 | H1 | 115.8° | 120.0° |
| C8 | C13 | C12 | 118.9° | 119.7° |
| C13 | C8 | C9 | 120.2° | 120.3° |
| C8 | C13 | H8 | 120.5° | 120.1° |
| C13 | C12 | N2 | 130.9° | 133.5° |
| C13 | C12 | C11 | 119.7° | 119.5° |
| C12 | C13 | H8 | 120.6° | 120.2° |
| C8 | C9 | C10 | 120.6° | 120.4° |
| C8 | C9 | H11 | 119.7° | 119.8° |
| C12 | N2 | C14 | 105.0° | 109.7° |
| N2 | C12 | C11 | 109.3° | 107.0° |
| N2 | C14 | C15 | 124.8° | 125.0° |
| N2 | C14 | N3 | 112.9° | 110.1° |
| C12 | C11 | C10 | 121.9° | 120.1° |
| C12 | C11 | N3 | 105.7° | 105.9° |
| C9 | C10 | C11 | 118.6° | 119.9° |
| C9 | C10 | H10 | 120.7° | 120.0° |
| C10 | C9 | H11 | 119.7° | 119.8° |
| C15 | C14 | N3 | 122.3° | 125.0° |
| C14 | C15 | N4 | 112.3° | 109.4° |
| C14 | C15 | H12 | 108.7° | 109.5° |
| C14 | C15 | H13 | 108.8° | 109.5° |
| C14 | N3 | C11 | 107.1° | 107.3° |
| C14 | N3 | H3 | 126.5° | 126.3° |
| C10 | C11 | N3 | 132.3° | 134.0° |
| C11 | C10 | H10 | 120.7° | 120.0° |
| C11 | N3 | H3 | 126.5° | 126.3° |
| C15 | N4 | C16 | 110.3° | 111.0° |
| C15 | N4 | C20 | 110.8° | 111.0° |
| N4 | C15 | H12 | 108.8° | 109.5° |
| N4 | C15 | H13 | 108.7° | 109.5° |
| C16 | N4 | C20 | 109.2° | 111.1° |
| N4 | C16 | C17 | 112.5° | 109.6° |
| N4 | C16 | H22 | 108.7° | 109.5° |
| N4 | C16 | H23 | 108.7° | 109.4° |
| N4 | C20 | C19 | 113.3° | 109.5° |
| N4 | C20 | H14 | 108.5° | 109.4° |
| N4 | C20 | H15 | 108.5° | 109.5° |
| C16 | C17 | C18 | 111.3° | 109.3° |
| C16 | C17 | H20 | 109.0° | 109.5° |
| C16 | C17 | H21 | 109.0° | 109.6° |
| C17 | C16 | H22 | 108.7° | 109.4° |
| C17 | C16 | H23 | 108.7° | 109.5° |
| C17 | C18 | C19 | 110.7° | 109.2° |
| C17 | C18 | H18 | 109.2° | 109.5° |
| C17 | C18 | H19 | 109.2° | 109.6° |
| C18 | C17 | H20 | 109.0° | 109.5° |
| C18 | C17 | H21 | 109.0° | 109.6° |
| C20 | C19 | C18 | 111.4° | 109.3° |
| C19 | C20 | H14 | 108.5° | 109.5° |
| C19 | C20 | H15 | 108.5° | 109.5° |
| C20 | C19 | H16 | 109.0° | 109.5° |
| C20 | C19 | H17 | 109.0° | 109.5° |
| C18 | C19 | H16 | 109.0° | 109.5° |
| C18 | C19 | H17 | 109.0° | 109.6° |
| C19 | C18 | H18 | 109.1° | 109.5° |
| C19 | C18 | H19 | 109.2° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.4° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C2 | 167.5° | 2.3° |
| N | C | C1 | C6 | 10.0° | 177.8° |
| C | C1 | C2 | C6 | 177.5° | 180.0° |
| C | C1 | C2 | C3 | 177.5° | 180.0° |
| C | C1 | C6 | C5 | 177.7° | 180.0° |
| C | C1 | C2 | H2 | 2.5° | 0.2° |
| C | C1 | C6 | H6 | 2.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| C1 | C2 | C3 | H7 | 179.3° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | C7 | 175.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | C7 | O | 35.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | C7 | 176.0° | 180.0° |
| C3 | C4 | C7 | N1 | 146.7° | 0.0° |
| C4 | C3 | C2 | H2 | 179.3° | 179.7° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| O | C7 | C4 | C5 | 140.5° | 0.0° |
| O | C7 | C4 | N1 | 177.8° | 180.0° |
| O | C7 | N1 | C8 | 14.1° | 5.3° |
| O | C7 | N1 | H1 | 165.9° | 175.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 175.2° | 180.0° |
| C5 | C4 | C7 | N1 | 37.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H7 | 178.9° | 180.0° |
| C4 | C7 | N1 | C8 | 168.3° | 174.7° |
| C4 | C7 | N1 | H1 | 11.8° | 5.0° |
| C7 | C4 | C5 | H5 | 4.8° | 0.0° |
| C7 | C4 | C3 | H7 | 5.0° | 0.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C13 | 4.6° | 146.5° |
| C7 | N1 | C8 | C9 | 174.1° | 33.5° |
| N1 | C8 | C13 | C9 | 178.7° | 180.0° |
| N1 | C8 | C13 | C12 | 179.9° | 180.0° |
| N1 | C8 | C9 | C10 | 178.7° | 180.0° |
| N1 | C8 | C13 | H8 | 0.1° | 0.0° |
| N1 | C8 | C9 | H11 | 1.3° | 0.0° |
| C8 | C13 | C12 | H8 | 180.0° | 180.0° |
| C8 | C13 | C12 | N2 | 175.6° | 179.9° |
| C8 | C13 | C12 | C11 | 2.0° | 0.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.0° |
| C13 | C8 | N1 | H1 | 175.4° | 33.8° |
| C13 | C8 | C9 | H11 | 179.9° | 180.0° |
| C12 | C13 | C8 | C9 | 1.2° | 0.0° |
| C13 | C12 | N2 | C11 | 177.7° | 179.9° |
| C13 | C12 | N2 | C14 | 178.4° | 179.9° |
| C13 | C12 | C11 | C10 | 1.5° | 0.0° |
| C13 | C12 | C11 | N3 | 179.3° | 179.9° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | N1 | H1 | 5.9° | 146.2° |
| C9 | C8 | C13 | H8 | 178.8° | 180.0° |
| C8 | C9 | C10 | H10 | 179.3° | 180.0° |
| C12 | N2 | C14 | C15 | 177.8° | 180.0° |
| C12 | N2 | C14 | N3 | 0.2° | 0.1° |
| N2 | C12 | C11 | C10 | 176.5° | 179.9° |
| N2 | C12 | C11 | N3 | 1.2° | 0.2° |
| N2 | C12 | C13 | H8 | 4.4° | 0.1° |
| C14 | N2 | C12 | C11 | 0.7° | 0.0° |
| N2 | C14 | C15 | N3 | 177.4° | 179.9° |
| N2 | C14 | N3 | C11 | 1.0° | 0.2° |
| N2 | C14 | C15 | N4 | 109.0° | 85.0° |
| N2 | C14 | N3 | H3 | 179.0° | 180.0° |
| N2 | C14 | C15 | H12 | 130.6° | 155.0° |
| N2 | C14 | C15 | H13 | 11.4° | 34.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | N3 | C14 | 1.3° | 0.2° |
| C12 | C11 | C10 | N3 | 177.1° | 179.9° |
| C12 | C11 | N3 | H3 | 178.6° | 180.0° |
| C11 | C12 | C13 | H8 | 178.1° | 180.0° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | N3 | 177.3° | 179.8° |
| C15 | C14 | N3 | C11 | 178.6° | 179.8° |
| C14 | C15 | N4 | H12 | 120.4° | 120.0° |
| C14 | C15 | N4 | H13 | 120.4° | 120.0° |
| C14 | C15 | N4 | C16 | 171.0° | 170.0° |
| C14 | C15 | N4 | C20 | 68.0° | 65.8° |
| C15 | C14 | N3 | H3 | 1.3° | 0.1° |
| C14 | C15 | H12 | H13 | 118.7° | 120.0° |
| C14 | N3 | C11 | C10 | 176.1° | 179.9° |
| C14 | N3 | C11 | H3 | 180.0° | 179.8° |
| N3 | C14 | C15 | N4 | 73.6° | 95.0° |
| N3 | C14 | C15 | H12 | 46.8° | 25.0° |
| N3 | C14 | C15 | H13 | 166.0° | 145.0° |
| C10 | C11 | N3 | H3 | 3.9° | 0.1° |
| C11 | C10 | C9 | H11 | 179.4° | 180.0° |
| N3 | C11 | C10 | H10 | 2.7° | 0.1° |
| C15 | N4 | C16 | C20 | 121.9° | 124.1° |
| C15 | N4 | C16 | C17 | 172.3° | 174.2° |
| C15 | N4 | C20 | C19 | 156.4° | 174.2° |
| N4 | C15 | H12 | H13 | 118.7° | 120.0° |
| C15 | N4 | C20 | H14 | 83.1° | 54.1° |
| C15 | N4 | C20 | H15 | 35.8° | 65.8° |
| C15 | N4 | C16 | H22 | 67.3° | 65.8° |
| C15 | N4 | C16 | H23 | 51.9° | 54.1° |
| N4 | C16 | C17 | H22 | 120.4° | 120.0° |
| N4 | C16 | C17 | H23 | 120.4° | 120.0° |
| N4 | C16 | C17 | C18 | 30.4° | 59.2° |
| C16 | N4 | C20 | C19 | 34.7° | 61.7° |
| C16 | N4 | C15 | H12 | 68.6° | 50.0° |
| C16 | N4 | C15 | H13 | 50.5° | 70.0° |
| C16 | N4 | C20 | H14 | 155.3° | 178.2° |
| C16 | N4 | C20 | H15 | 85.8° | 58.3° |
| N4 | C16 | C17 | H20 | 150.6° | 60.7° |
| N4 | C16 | C17 | H21 | 89.9° | 179.2° |
| N4 | C16 | H22 | H23 | 118.6° | 120.0° |
| C20 | N4 | C16 | C17 | 65.8° | 61.7° |
| N4 | C20 | C19 | H14 | 120.6° | 120.0° |
| N4 | C20 | C19 | H15 | 120.6° | 120.1° |
| N4 | C20 | C19 | C18 | 26.4° | 59.2° |
| C20 | N4 | C15 | H12 | 52.4° | 174.2° |
| C20 | N4 | C15 | H13 | 171.5° | 54.2° |
| N4 | C20 | H14 | H15 | 118.3° | 119.9° |
| N4 | C20 | C19 | H16 | 146.8° | 60.8° |
| N4 | C20 | C19 | H17 | 93.9° | 179.2° |
| C20 | N4 | C16 | H22 | 54.6° | 58.3° |
| C20 | N4 | C16 | H23 | 173.8° | 178.3° |
| C16 | C17 | C18 | H20 | 120.3° | 119.9° |
| C16 | C17 | C18 | H21 | 120.3° | 120.0° |
| C16 | C17 | C18 | C19 | 31.8° | 57.6° |
| C16 | C17 | C18 | H18 | 151.9° | 177.5° |
| C16 | C17 | C18 | H19 | 88.4° | 62.3° |
| C16 | C17 | H20 | H21 | 119.2° | 120.1° |
| C17 | C16 | H22 | H23 | 118.6° | 120.0° |
| C17 | C18 | C19 | C20 | 61.6° | 57.7° |
| C17 | C18 | C19 | H18 | 120.2° | 119.9° |
| C17 | C18 | C19 | H19 | 120.2° | 120.0° |
| C17 | C18 | C19 | H16 | 178.1° | 62.3° |
| C17 | C18 | C19 | H17 | 58.6° | 177.6° |
| C17 | C18 | H18 | H19 | 119.5° | 120.2° |
| C18 | C17 | H20 | H21 | 119.2° | 120.1° |
| C18 | C17 | C16 | H22 | 90.1° | 60.9° |
| C18 | C17 | C16 | H23 | 150.8° | 179.2° |
| C20 | C19 | C18 | H16 | 120.3° | 120.0° |
| C20 | C19 | C18 | H17 | 120.3° | 120.0° |
| C19 | C20 | H14 | H15 | 118.2° | 120.0° |
| C20 | C19 | H16 | H17 | 119.1° | 120.1° |
| C20 | C19 | C18 | H18 | 178.2° | 177.6° |
| C20 | C19 | C18 | H19 | 58.6° | 62.3° |
| C18 | C19 | C20 | H14 | 94.1° | 179.2° |
| C18 | C19 | C20 | H15 | 147.0° | 60.9° |
| C18 | C19 | H16 | H17 | 119.1° | 120.1° |
| C19 | C18 | H18 | H19 | 119.4° | 120.2° |
| C19 | C18 | C17 | H20 | 88.5° | 62.3° |
| C19 | C18 | C17 | H21 | 152.0° | 177.7° |
| H2 | C2 | C3 | H7 | 0.7° | 0.2° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H10 | C10 | C9 | H11 | 0.7° | 0.0° |
| H14 | C20 | C19 | H16 | 26.2° | 59.2° |
| H14 | C20 | C19 | H17 | 145.6° | 60.8° |
| H15 | C20 | C19 | H16 | 92.7° | 179.2° |
| H15 | C20 | C19 | H17 | 26.7° | 59.2° |
| H16 | C19 | C18 | H18 | 57.9° | 57.6° |
| H16 | C19 | C18 | H19 | 61.8° | 177.7° |
| H17 | C19 | C18 | H18 | 61.5° | 62.5° |
| H17 | C19 | C18 | H19 | 178.8° | 57.7° |
| H18 | C18 | C17 | H20 | 31.6° | 57.6° |
| H18 | C18 | C17 | H21 | 87.8° | 62.4° |
| H19 | C18 | C17 | H20 | 151.3° | 177.8° |
| H19 | C18 | C17 | H21 | 31.9° | 57.7° |
| H20 | C17 | C16 | H22 | 30.2° | 179.2° |
| H20 | C17 | C16 | H23 | 88.9° | 59.3° |
| H21 | C17 | C16 | H22 | 149.6° | 59.2° |
| H21 | C17 | C16 | H23 | 30.5° | 60.8° |
