B97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.40Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C17 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C17 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.48Å | 1.45Å | Aromatic |
| C11 | N12 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.39Å | 1.37Å | |
| C8 | S7 | sing | 1.76Å | 1.72Å | Aromatic |
| C13 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C25 | sing | 1.41Å | 1.43Å | |
| C6 | S7 | sing | 1.77Å | 1.71Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.49Å | |
| C21 | N23 | doub | 1.32Å | 1.33Å | Aromatic |
| C25 | N27 | sing | 1.31Å | 1.37Å | |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | N4 | sing | 1.44Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | N27 | sing | 1.44Å | 1.44Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.2° | 118.1° |
| C15 | C14 | C13 | 119.4° | 119.7° |
| C14 | C15 | H15 | 119.9° | 121.0° |
| C15 | C14 | H14 | 120.3° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.8° |
| C15 | C16 | C11 | 117.1° | 119.7° |
| C16 | C15 | H15 | 119.9° | 121.0° |
| C20 | C19 | C18 | 120.3° | 118.4° |
| C19 | C20 | C21 | 119.3° | 119.3° |
| C20 | C19 | H19 | 119.9° | 120.8° |
| C19 | C20 | H20 | 120.3° | 120.4° |
| C19 | C18 | C24 | 115.2° | 118.8° |
| C19 | C18 | C13 | 122.4° | 120.6° |
| C18 | C19 | H19 | 119.9° | 120.8° |
| C9 | C10 | C11 | 122.7° | 120.8° |
| C10 | C9 | C8 | 117.5° | 122.0° |
| C9 | C10 | H10 | 118.7° | 119.6° |
| C10 | C9 | H9 | 121.2° | 119.0° |
| C10 | C11 | C16 | 118.0° | 119.2° |
| C10 | C11 | N12 | 118.7° | 120.9° |
| C11 | C10 | H10 | 118.6° | 119.6° |
| C9 | C8 | C17 | 123.7° | 120.2° |
| C9 | C8 | S7 | 123.9° | 130.1° |
| C8 | C9 | H9 | 121.2° | 119.0° |
| C14 | C13 | C18 | 118.8° | 119.3° |
| C14 | C13 | N12 | 121.5° | 121.5° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C20 | C21 | C22 | 119.5° | 119.5° |
| C20 | C21 | N23 | 122.8° | 121.0° |
| C21 | C20 | H20 | 120.4° | 120.4° |
| C18 | C24 | N23 | 126.8° | 120.7° |
| C24 | C18 | C13 | 122.3° | 120.6° |
| C18 | C24 | H24 | 116.6° | 119.7° |
| C24 | N23 | C21 | 115.6° | 121.8° |
| N23 | C24 | H24 | 116.6° | 119.6° |
| C17 | C16 | C11 | 122.6° | 119.5° |
| C16 | C17 | C5 | 134.6° | 127.9° |
| C16 | C17 | C8 | 115.4° | 118.1° |
| C16 | C11 | N12 | 123.3° | 119.8° |
| C5 | C17 | C8 | 110.0° | 114.0° |
| C17 | C5 | C6 | 114.2° | 114.0° |
| C17 | C5 | N4 | 122.3° | 119.1° |
| C17 | C8 | S7 | 112.4° | 109.7° |
| C18 | C13 | N12 | 119.6° | 119.2° |
| C11 | N12 | C13 | 118.6° | 121.2° |
| C6 | C5 | N4 | 123.6° | 126.9° |
| C5 | C6 | C25 | 133.4° | 128.3° |
| C5 | C6 | S7 | 110.5° | 110.1° |
| C5 | N4 | C3 | 126.4° | 116.5° |
| C5 | N4 | HN4 | 104.2° | 111.0° |
| C8 | S7 | C6 | 92.9° | 92.3° |
| C25 | C6 | S7 | 116.0° | 121.6° |
| C6 | C25 | N27 | 117.0° | 130.7° |
| C6 | C25 | O26 | 121.1° | 114.7° |
| C22 | C21 | N23 | 117.8° | 119.5° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H22A | 109.5° | 109.5° |
| C21 | C22 | H22B | 109.4° | 109.4° |
| N27 | C25 | O26 | 121.8° | 114.6° |
| C25 | N27 | C2 | 126.3° | 127.4° |
| C25 | N27 | HN27 | 116.9° | 116.3° |
| C2 | C3 | N4 | 114.8° | 114.0° |
| C3 | C2 | C1 | 114.0° | 108.8° |
| C3 | C2 | N27 | 115.3° | 112.7° |
| C2 | C3 | H3 | 107.7° | 108.6° |
| C2 | C3 | H3A | 106.5° | 108.6° |
| C3 | C2 | H2 | 102.4° | 108.8° |
| N4 | C3 | H3 | 107.7° | 108.6° |
| N4 | C3 | H3A | 106.5° | 108.5° |
| C3 | N4 | HN4 | 104.2° | 111.0° |
| C1 | C2 | N27 | 111.7° | 108.8° |
| C1 | C2 | H2 | 106.9° | 108.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.4° |
| N27 | C2 | H2 | 105.3° | 108.7° |
| C2 | N27 | HN27 | 116.8° | 116.3° |
| H3 | C3 | H3A | 113.7° | 108.4° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 179.9° | 179.9° |
| C14 | C15 | C16 | C11 | 0.2° | 0.1° |
| C15 | C14 | C13 | C18 | 177.7° | 179.9° |
| C15 | C14 | C13 | N12 | 0.1° | 0.2° |
| C15 | C16 | C11 | C10 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | C11 | 179.6° | 180.0° |
| C15 | C16 | C17 | C5 | 0.3° | 0.1° |
| C15 | C16 | C17 | C8 | 180.0° | 179.9° |
| C15 | C16 | C11 | N12 | 0.6° | 0.1° |
| C16 | C15 | C14 | H14 | 179.9° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | C24 | 0.3° | 0.0° |
| C20 | C19 | C18 | C13 | 177.0° | 180.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C19 | C20 | C21 | N23 | 0.3° | 0.0° |
| C19 | C18 | C13 | C14 | 145.8° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C24 | C13 | 177.3° | 180.0° |
| C19 | C18 | C24 | N23 | 0.3° | 0.0° |
| C19 | C18 | C13 | N12 | 32.0° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C24 | H24 | 179.7° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C16 | 0.2° | 0.0° |
| C10 | C9 | C8 | C17 | 0.1° | 0.2° |
| C9 | C10 | C11 | N12 | 179.5° | 179.9° |
| C10 | C9 | C8 | S7 | 179.9° | 179.8° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C10 | C11 | C16 | C17 | 0.5° | 0.0° |
| C10 | C11 | C16 | N12 | 179.3° | 179.9° |
| C10 | C11 | N12 | C13 | 179.9° | 179.9° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C9 | C8 | C17 | C16 | 0.1° | 0.2° |
| C9 | C8 | C17 | C5 | 179.9° | 179.8° |
| C9 | C8 | C17 | S7 | 180.0° | 180.0° |
| C9 | C8 | S7 | C6 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C14 | C13 | C18 | C24 | 31.2° | 0.1° |
| C14 | C13 | C18 | N12 | 177.9° | 179.9° |
| C14 | C13 | N12 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | H15 | 179.8° | 179.8° |
| C20 | C21 | N23 | C24 | 0.8° | 0.0° |
| C20 | C21 | C22 | N23 | 179.8° | 180.0° |
| C21 | C20 | C19 | H19 | 179.8° | 179.7° |
| C20 | C21 | C22 | H22 | 128.4° | 90.0° |
| C20 | C21 | C22 | H22A | 8.4° | 149.9° |
| C20 | C21 | C22 | H22B | 111.6° | 30.0° |
| C18 | C24 | N23 | H24 | 180.0° | 180.0° |
| C24 | C18 | C13 | N12 | 150.9° | 180.0° |
| C18 | C24 | N23 | C21 | 0.8° | 0.0° |
| C24 | C18 | C19 | H19 | 179.8° | 179.7° |
| N23 | C24 | C18 | C13 | 177.6° | 180.0° |
| C24 | N23 | C21 | C22 | 179.4° | 180.0° |
| C16 | C17 | C5 | C8 | 179.7° | 180.0° |
| C17 | C16 | C11 | N12 | 179.7° | 179.9° |
| C16 | C17 | C5 | C6 | 179.9° | 179.9° |
| C16 | C17 | C5 | N4 | 0.1° | 0.1° |
| C16 | C17 | C8 | S7 | 179.9° | 179.8° |
| C17 | C16 | C15 | H15 | 0.1° | 0.3° |
| C11 | C16 | C17 | C5 | 179.9° | 179.9° |
| C11 | C16 | C17 | C8 | 0.4° | 0.1° |
| C16 | C11 | N12 | C13 | 0.6° | 0.0° |
| C11 | C16 | C15 | H15 | 179.8° | 179.6° |
| C16 | C11 | C10 | H10 | 179.8° | 179.8° |
| C17 | C5 | C6 | N4 | 179.9° | 179.8° |
| C5 | C17 | C8 | S7 | 0.1° | 0.2° |
| C17 | C5 | C6 | C25 | 179.3° | 179.9° |
| C17 | C5 | C6 | S7 | 0.2° | 0.0° |
| C17 | C5 | N4 | C3 | 164.0° | 146.8° |
| C17 | C5 | N4 | HN4 | 76.0° | 85.0° |
| C8 | C17 | C5 | C6 | 0.2° | 0.1° |
| C8 | C17 | C5 | N4 | 179.8° | 180.0° |
| C17 | C8 | S7 | C6 | 0.0° | 0.2° |
| C17 | C8 | C9 | H9 | 179.9° | 179.8° |
| C18 | C13 | N12 | C11 | 178.1° | 180.0° |
| C13 | C18 | C19 | H19 | 3.0° | 0.2° |
| C18 | C13 | C14 | H14 | 2.3° | 0.1° |
| C13 | C18 | C24 | H24 | 2.4° | 0.0° |
| N12 | C11 | C10 | H10 | 0.5° | 0.3° |
| C5 | C6 | S7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C25 | S7 | 179.0° | 179.9° |
| C5 | C6 | C25 | N27 | 41.9° | 1.6° |
| C5 | C6 | C25 | O26 | 137.7° | 178.4° |
| C6 | C5 | N4 | C3 | 15.9° | 33.0° |
| C6 | C5 | N4 | HN4 | 104.1° | 95.2° |
| N4 | C5 | C6 | C25 | 0.8° | 0.3° |
| N4 | C5 | C6 | S7 | 179.8° | 179.8° |
| C5 | N4 | C3 | C2 | 29.3° | 76.0° |
| C5 | N4 | C3 | HN4 | 120.0° | 128.3° |
| C5 | N4 | C3 | H3 | 149.3° | 45.3° |
| C5 | N4 | C3 | H3A | 88.3° | 162.9° |
| C8 | S7 | C6 | C25 | 179.4° | 179.8° |
| S7 | C8 | C9 | H9 | 0.1° | 0.1° |
| N12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C6 | C25 | N27 | O26 | 179.6° | 180.0° |
| C6 | C25 | N27 | C2 | 21.0° | 4.5° |
| C6 | C25 | N27 | HN27 | 159.0° | 175.4° |
| S7 | C6 | C25 | N27 | 139.1° | 178.5° |
| S7 | C6 | C25 | O26 | 41.3° | 1.5° |
| C22 | C21 | C20 | H20 | 0.1° | 0.0° |
| C21 | C22 | H22 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22B | 119.9° | 120.0° |
| C21 | C22 | H22A | H22B | 120.0° | 119.9° |
| N23 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | N23 | C24 | H24 | 179.2° | 180.0° |
| N23 | C21 | C22 | H22 | 51.8° | 90.0° |
| N23 | C21 | C22 | H22A | 171.8° | 30.1° |
| N23 | C21 | C22 | H22B | 68.1° | 150.0° |
| C25 | N27 | C2 | C3 | 43.0° | 36.0° |
| C25 | N27 | C2 | C1 | 89.4° | 156.8° |
| C25 | N27 | C2 | HN27 | 180.0° | 179.9° |
| C25 | N27 | C2 | H2 | 155.0° | 84.7° |
| O26 | C25 | N27 | C2 | 158.6° | 175.5° |
| O26 | C25 | N27 | HN27 | 21.4° | 4.6° |
| C2 | C3 | N4 | H3 | 120.0° | 121.2° |
| C2 | C3 | N4 | H3A | 117.6° | 121.2° |
| C3 | C2 | C1 | N27 | 132.9° | 123.2° |
| C3 | C2 | C1 | H2 | 112.4° | 118.5° |
| C3 | C2 | N27 | H2 | 112.0° | 120.7° |
| C2 | C3 | H3 | H3A | 117.8° | 117.8° |
| C3 | C2 | C1 | H1 | 68.0° | 59.9° |
| C3 | C2 | C1 | H1A | 172.0° | 180.0° |
| C3 | C2 | C1 | H1B | 52.0° | 60.1° |
| C2 | C3 | N4 | HN4 | 149.3° | 52.3° |
| C3 | C2 | N27 | HN27 | 137.0° | 143.9° |
| N4 | C3 | C2 | C1 | 58.6° | 163.1° |
| N4 | C3 | C2 | N27 | 72.5° | 76.1° |
| N4 | C3 | H3 | H3A | 117.8° | 117.7° |
| N4 | C3 | C2 | H2 | 173.7° | 44.6° |
| C1 | C2 | N27 | H2 | 115.6° | 118.4° |
| C1 | C2 | C3 | H3 | 61.4° | 75.7° |
| C1 | C2 | C3 | H3A | 176.3° | 41.9° |
| C2 | C1 | H1 | H1A | 120.0° | 120.1° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 119.9° |
| C1 | C2 | N27 | HN27 | 90.7° | 23.1° |
| N27 | C2 | C3 | H3 | 167.5° | 45.1° |
| N27 | C2 | C3 | H3A | 45.1° | 162.8° |
| N27 | C2 | C1 | H1 | 65.0° | 63.3° |
| N27 | C2 | C1 | H1A | 55.1° | 56.8° |
| N27 | C2 | C1 | H1B | 175.0° | 176.7° |
| H15 | C15 | C14 | H14 | 0.2° | 0.3° |
| H19 | C19 | C20 | H20 | 0.2° | 0.3° |
| H10 | C10 | C9 | H9 | 0.1° | 0.1° |
| H3 | C3 | C2 | H2 | 53.7° | 165.8° |
| H3 | C3 | N4 | HN4 | 90.7° | 173.5° |
| H3A | C3 | C2 | H2 | 68.7° | 76.6° |
| H3A | C3 | N4 | HN4 | 31.7° | 68.9° |
| H2 | C2 | C1 | H1 | 179.6° | 178.4° |
| H2 | C2 | C1 | H1A | 59.6° | 61.5° |
| H2 | C2 | C1 | H1B | 60.4° | 58.4° |
| H2 | C2 | N27 | HN27 | 25.0° | 95.4° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
