454
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C8 | doub | 1.28Å | 1.29Å | |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.38Å | 1.37Å | |
| N2 | C11 | sing | 1.47Å | 1.45Å | |
| N2 | C12 | sing | 1.37Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| N3 | C7 | sing | 1.47Å | 1.53Å | |
| N3 | C12 | doub | 1.30Å | 1.31Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.54Å | |
| N4 | C12 | sing | 1.37Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.56Å | |
| C7 | C13 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.7° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| C8 | N1 | C9 | 115.3° | 119.2° |
| N1 | C8 | N2 | 128.4° | 124.6° |
| N1 | C8 | C7 | 124.0° | 130.2° |
| N1 | C9 | C10 | 113.0° | 110.3° |
| N1 | C9 | H9 | 108.3° | 109.3° |
| N1 | C9 | H9A | 108.3° | 109.3° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C8 | N2 | C11 | 119.8° | 121.8° |
| C8 | N2 | C12 | 111.0° | 109.9° |
| N2 | C8 | C7 | 105.7° | 105.2° |
| C11 | N2 | C12 | 128.7° | 128.3° |
| N2 | C11 | C10 | 107.2° | 107.2° |
| N2 | C11 | H11 | 110.2° | 110.0° |
| N2 | C11 | H11A | 110.2° | 110.0° |
| N2 | C12 | N3 | 113.6° | 113.0° |
| N2 | C12 | N4 | 121.0° | 123.5° |
| C3 | C4 | C5 | 117.5° | 120.0° |
| C3 | C4 | C7 | 119.1° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C7 | N3 | C12 | 107.4° | 108.1° |
| N3 | C7 | C4 | 108.9° | 110.6° |
| N3 | C7 | C8 | 101.6° | 103.8° |
| N3 | C7 | C13 | 107.9° | 110.6° |
| N3 | C12 | N4 | 125.5° | 123.5° |
| C5 | C4 | C7 | 123.4° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C4 | C7 | C8 | 113.2° | 110.5° |
| C4 | C7 | C13 | 113.5° | 110.5° |
| C12 | N4 | HN4 | 120.0° | 120.0° |
| C12 | N4 | HN4A | 120.0° | 120.0° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C8 | C7 | C13 | 111.0° | 110.7° |
| C7 | C13 | C14 | 119.9° | 119.9° |
| C7 | C13 | C18 | 122.0° | 120.0° |
| C9 | C10 | C11 | 109.1° | 109.7° |
| C10 | C9 | H9 | 108.3° | 109.3° |
| C10 | C9 | H9A | 108.3° | 109.4° |
| C9 | C10 | H10 | 109.6° | 109.4° |
| C9 | C10 | H10A | 109.6° | 109.4° |
| C11 | C10 | H10 | 109.6° | 109.5° |
| C11 | C10 | H10A | 109.6° | 109.5° |
| C10 | C11 | H11 | 110.3° | 109.9° |
| C10 | C11 | H11A | 110.2° | 109.9° |
| C14 | C13 | C18 | 118.0° | 120.0° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C13 | C14 | H14 | 119.3° | 120.0° |
| C13 | C18 | C17 | 120.7° | 120.0° |
| C13 | C18 | H18 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C17 | C16 | H16 | 120.1° | 120.1° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.8° | 119.9° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| HN4 | N4 | HN4A | 120.0° | 120.1° |
| H9 | C9 | H9A | 110.6° | 109.2° |
| H10 | C10 | H10A | 109.3° | 109.4° |
| H11 | C11 | H11A | 108.7° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| N1 | C8 | N2 | C7 | 164.8° | 179.7° |
| N1 | C8 | N2 | C11 | 2.0° | 1.9° |
| N1 | C8 | N2 | C12 | 170.2° | 178.4° |
| N1 | C8 | C7 | N3 | 166.0° | 178.6° |
| N1 | C8 | C7 | C4 | 49.5° | 60.0° |
| N1 | C8 | C7 | C13 | 79.5° | 62.8° |
| C8 | N1 | C9 | C10 | 21.4° | 31.0° |
| C8 | N1 | C9 | H9 | 98.6° | 89.3° |
| C8 | N1 | C9 | H9A | 141.4° | 151.3° |
| C9 | N1 | C8 | N2 | 7.4° | 1.0° |
| C9 | N1 | C8 | C7 | 169.7° | 178.5° |
| N1 | C9 | C10 | H9 | 120.0° | 120.2° |
| N1 | C9 | C10 | H9A | 120.0° | 120.3° |
| N1 | C9 | C10 | C11 | 53.4° | 57.3° |
| N1 | C9 | H9 | H9A | 118.6° | 119.6° |
| N1 | C9 | C10 | H10 | 173.4° | 177.4° |
| N1 | C9 | C10 | H10A | 66.6° | 62.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C8 | N2 | C11 | C12 | 170.7° | 179.6° |
| N2 | C8 | C7 | N3 | 0.4° | 1.0° |
| C8 | N2 | C12 | N3 | 9.4° | 0.9° |
| N2 | C8 | C7 | C4 | 116.2° | 119.6° |
| C8 | N2 | C12 | N4 | 170.1° | 179.0° |
| N2 | C8 | C7 | C13 | 114.9° | 117.6° |
| C8 | N2 | C11 | C10 | 31.0° | 25.0° |
| C8 | N2 | C11 | H11 | 151.0° | 144.4° |
| C8 | N2 | C11 | H11A | 89.0° | 94.4° |
| C11 | N2 | C12 | N3 | 161.9° | 178.7° |
| C11 | N2 | C12 | N4 | 18.6° | 1.3° |
| C11 | N2 | C8 | C7 | 166.8° | 178.5° |
| N2 | C11 | C10 | C9 | 55.8° | 52.7° |
| N2 | C11 | C10 | H11 | 120.0° | 119.5° |
| N2 | C11 | C10 | H11A | 120.0° | 119.4° |
| N2 | C11 | C10 | H10 | 175.8° | 172.8° |
| N2 | C11 | C10 | H10A | 64.3° | 67.4° |
| N2 | C11 | H11 | H11A | 120.9° | 121.2° |
| N2 | C12 | N3 | C7 | 8.8° | 0.2° |
| N2 | C12 | N3 | N4 | 179.5° | 179.9° |
| C12 | N2 | C8 | C7 | 5.4° | 1.2° |
| C12 | N2 | C11 | C10 | 158.4° | 154.6° |
| N2 | C12 | N4 | HN4 | 179.4° | 0.0° |
| N2 | C12 | N4 | HN4A | 0.5° | 180.0° |
| C12 | N2 | C11 | H11 | 38.4° | 35.2° |
| C12 | N2 | C11 | H11A | 81.6° | 86.0° |
| C3 | C4 | C7 | N3 | 148.4° | 31.5° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C7 | C8 | 99.4° | 145.9° |
| C3 | C4 | C7 | C13 | 28.2° | 91.3° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| N3 | C7 | C4 | C5 | 32.1° | 148.6° |
| N3 | C7 | C4 | C8 | 112.2° | 114.4° |
| N3 | C7 | C4 | C13 | 120.2° | 122.7° |
| C7 | N3 | C12 | N4 | 170.7° | 179.7° |
| N3 | C7 | C8 | C13 | 114.5° | 118.7° |
| N3 | C7 | C13 | C14 | 58.5° | 31.4° |
| N3 | C7 | C13 | C18 | 121.3° | 148.2° |
| C12 | N3 | C7 | C4 | 124.5° | 119.1° |
| C12 | N3 | C7 | C8 | 4.9° | 0.5° |
| C12 | N3 | C7 | C13 | 111.9° | 118.2° |
| N3 | C12 | N4 | HN4 | 0.0° | 180.0° |
| N3 | C12 | N4 | HN4A | 180.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C8 | 80.1° | 34.2° |
| C5 | C4 | C7 | C13 | 152.3° | 88.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C7 | C4 | C5 | C6 | 179.6° | 179.9° |
| C4 | C7 | C8 | C13 | 129.0° | 122.8° |
| C4 | C7 | C13 | C14 | 62.2° | 91.3° |
| C4 | C7 | C13 | C18 | 118.0° | 89.0° |
| C7 | C4 | C3 | H3 | 0.3° | 0.0° |
| C7 | C4 | C5 | H5 | 0.4° | 0.0° |
| C12 | N4 | HN4 | HN4A | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C8 | C7 | C13 | C14 | 169.0° | 145.9° |
| C8 | C7 | C13 | C18 | 10.8° | 33.8° |
| C7 | C13 | C14 | C18 | 179.8° | 179.6° |
| C7 | C13 | C14 | C15 | 179.7° | 180.0° |
| C7 | C13 | C18 | C17 | 179.7° | 179.8° |
| C7 | C13 | C14 | H14 | 0.3° | 0.1° |
| C7 | C13 | C18 | H18 | 0.3° | 0.1° |
| C9 | C10 | C11 | H10 | 120.0° | 120.1° |
| C9 | C10 | C11 | H10A | 120.0° | 120.1° |
| C10 | C9 | H9 | H9A | 118.5° | 119.6° |
| C9 | C10 | H10 | H10A | 120.1° | 119.8° |
| C9 | C10 | C11 | H11 | 175.8° | 172.2° |
| C9 | C10 | C11 | H11A | 64.2° | 66.7° |
| C11 | C10 | C9 | H9 | 66.6° | 62.9° |
| C11 | C10 | C9 | H9A | 173.4° | 177.6° |
| C11 | C10 | H10 | H10A | 120.1° | 119.9° |
| C10 | C11 | H11 | H11A | 121.0° | 121.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C13 | C18 | H18 | 179.8° | 179.7° |
| C18 | C13 | C14 | C15 | 0.1° | 0.4° |
| C13 | C18 | C17 | C16 | 0.4° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C13 | C14 | H14 | 179.9° | 179.7° |
| C13 | C18 | C17 | H17 | 179.6° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.2° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C15 | C16 | C17 | H17 | 179.3° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.4° | 179.9° |
| C16 | C17 | C18 | H18 | 179.6° | 179.8° |
| C18 | C17 | C16 | H16 | 179.4° | 179.8° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H6 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H9 | C9 | C10 | H10 | 53.4° | 57.2° |
| H9 | C9 | C10 | H10A | 173.4° | 177.0° |
| H9A | C9 | C10 | H10 | 66.6° | 62.3° |
| H9A | C9 | C10 | H10A | 53.4° | 57.5° |
| H10 | C10 | C11 | H11 | 64.2° | 67.7° |
| H10 | C10 | C11 | H11A | 55.8° | 53.3° |
| H10A | C10 | C11 | H11 | 55.7° | 52.1° |
| H10A | C10 | C11 | H11A | 175.7° | 173.2° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| H16 | C16 | C17 | H17 | 0.7° | 0.1° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
