596
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | N6 | sing | 1.47Å | 1.47Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.47Å | 1.45Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | O16 | sing | 1.35Å | 1.42Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C18 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.38Å | |
| O14 | C15 | sing | 1.43Å | 1.45Å | |
| O16 | C17 | sing | 1.35Å | 1.36Å | |
| C17 | C18 | sing | 1.47Å | 1.47Å | |
| C17 | C20 | doub | 1.36Å | 1.47Å | |
| C18 | O19 | doub | 1.22Å | 1.29Å | |
| C20 | C21 | sing | 1.46Å | 1.48Å | |
| C21 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C25 | sing | 1.47Å | 1.47Å | Aromatic |
| N22 | N23 | sing | 1.40Å | 1.40Å | Aromatic |
| N23 | C24 | sing | 1.37Å | 1.35Å | Aromatic |
| C24 | C25 | doub | 1.41Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 111.7° | 109.4° |
| C1 | C2 | N3 | 111.5° | 109.4° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C2 | C1 | H1A | 108.9° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | C2 | H2A | 109.0° | 109.5° |
| C1 | N6 | C5 | 116.9° | 110.9° |
| N6 | C1 | H1 | 108.9° | 109.5° |
| N6 | C1 | H1A | 108.9° | 109.5° |
| C1 | N6 | HN6 | 107.6° | 111.0° |
| C2 | N3 | C4 | 110.5° | 110.9° |
| C2 | N3 | C7 | 111.7° | 111.0° |
| N3 | C2 | H2 | 109.0° | 109.5° |
| N3 | C2 | H2A | 108.9° | 109.5° |
| C4 | N3 | C7 | 112.0° | 111.0° |
| N3 | C4 | C5 | 110.1° | 109.4° |
| N3 | C4 | H4 | 109.3° | 109.5° |
| N3 | C4 | H4A | 109.3° | 109.5° |
| N3 | C7 | C8 | 113.3° | 109.5° |
| N3 | C7 | H7 | 108.5° | 109.5° |
| N3 | C7 | H7A | 108.5° | 109.4° |
| C4 | C5 | N6 | 110.5° | 109.4° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C5 | C4 | H4A | 109.3° | 109.5° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| C4 | C5 | H5A | 109.2° | 109.5° |
| N6 | C5 | H5 | 109.2° | 109.5° |
| N6 | C5 | H5A | 109.2° | 109.5° |
| C5 | N6 | HN6 | 107.6° | 111.0° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C7 | C8 | C13 | 122.4° | 120.1° |
| C8 | C7 | H7 | 108.5° | 109.5° |
| C8 | C7 | H7A | 108.5° | 109.5° |
| C9 | C8 | C13 | 116.5° | 120.0° |
| C8 | C9 | C10 | 121.7° | 118.9° |
| C8 | C9 | O16 | 125.1° | 131.4° |
| C8 | C13 | C12 | 120.6° | 120.6° |
| C8 | C13 | O14 | 120.1° | 119.7° |
| C10 | C9 | O16 | 113.3° | 109.7° |
| C9 | C10 | C11 | 122.0° | 120.5° |
| C9 | C10 | C18 | 102.6° | 106.3° |
| C9 | O16 | C17 | 108.2° | 111.8° |
| C11 | C10 | C18 | 135.3° | 133.2° |
| C10 | C11 | C12 | 116.9° | 119.9° |
| C10 | C11 | H11 | 121.5° | 120.0° |
| C10 | C18 | C17 | 108.4° | 104.5° |
| C10 | C18 | O19 | 128.6° | 127.7° |
| C11 | C12 | C13 | 122.3° | 120.2° |
| C12 | C11 | H11 | 121.6° | 120.1° |
| C11 | C12 | H12 | 118.8° | 119.9° |
| C12 | C13 | O14 | 119.3° | 119.7° |
| C13 | C12 | H12 | 118.9° | 119.9° |
| C13 | O14 | C15 | 123.6° | 117.0° |
| O14 | C15 | H15 | 109.5° | 109.5° |
| O14 | C15 | H15A | 109.5° | 109.5° |
| O14 | C15 | H15B | 109.5° | 109.4° |
| O16 | C17 | C18 | 107.5° | 107.6° |
| O16 | C17 | C20 | 125.1° | 126.2° |
| C18 | C17 | C20 | 127.4° | 126.2° |
| C17 | C18 | O19 | 122.9° | 127.7° |
| C17 | C20 | C21 | 130.5° | 120.0° |
| C17 | C20 | H20 | 114.8° | 120.0° |
| C20 | C21 | N22 | 118.3° | 126.3° |
| C20 | C21 | C25 | 131.0° | 126.3° |
| C21 | C20 | H20 | 114.7° | 120.0° |
| N22 | C21 | C25 | 110.6° | 107.5° |
| C21 | N22 | N23 | 105.5° | 109.8° |
| C21 | C25 | C24 | 103.5° | 106.3° |
| C21 | C25 | C26 | 133.6° | 133.9° |
| N22 | N23 | C24 | 111.0° | 109.4° |
| N22 | N23 | HN23 | 124.5° | 125.4° |
| N23 | C24 | C25 | 109.4° | 107.0° |
| N23 | C24 | C29 | 131.4° | 133.6° |
| C24 | N23 | HN23 | 124.5° | 125.2° |
| C25 | C24 | C29 | 119.1° | 119.4° |
| C24 | C25 | C26 | 122.8° | 119.8° |
| C24 | C29 | C28 | 118.9° | 119.8° |
| C24 | C29 | H29 | 120.5° | 120.1° |
| C25 | C26 | C27 | 117.9° | 119.8° |
| C25 | C26 | H26 | 121.0° | 120.1° |
| C26 | C27 | C28 | 120.2° | 120.6° |
| C27 | C26 | H26 | 121.1° | 120.1° |
| C26 | C27 | H27 | 119.9° | 119.7° |
| C27 | C28 | C29 | 121.0° | 120.6° |
| C28 | C27 | H27 | 119.9° | 119.7° |
| C27 | C28 | H28 | 119.5° | 119.7° |
| C29 | C28 | H28 | 119.5° | 119.7° |
| C28 | C29 | H29 | 120.5° | 120.1° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.4° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | H1 | 120.3° | 120.0° |
| C2 | C1 | N6 | H1A | 120.4° | 120.0° |
| C1 | C2 | N3 | H2 | 120.3° | 119.9° |
| C1 | C2 | N3 | H2A | 120.3° | 120.0° |
| C1 | C2 | N3 | C4 | 57.4° | 59.3° |
| C1 | C2 | N3 | C7 | 177.3° | 176.8° |
| C2 | C1 | N6 | C5 | 45.5° | 59.3° |
| C2 | C1 | H1 | H1A | 119.0° | 120.1° |
| C1 | C2 | H2 | H2A | 119.1° | 120.0° |
| C2 | C1 | N6 | HN6 | 75.6° | 64.5° |
| N6 | C1 | C2 | N3 | 47.9° | 58.4° |
| C1 | N6 | C5 | C4 | 49.5° | 59.3° |
| C1 | N6 | C5 | HN6 | 121.1° | 123.9° |
| N6 | C1 | H1 | H1A | 119.0° | 120.0° |
| N6 | C1 | C2 | H2 | 168.3° | 178.4° |
| N6 | C1 | C2 | H2A | 72.4° | 61.6° |
| C1 | N6 | C5 | H5 | 70.6° | 60.6° |
| C1 | N6 | C5 | H5A | 169.7° | 179.3° |
| C2 | N3 | C4 | C7 | 125.2° | 123.9° |
| C2 | N3 | C4 | C5 | 61.5° | 59.3° |
| C2 | N3 | C7 | C8 | 66.2° | 170.0° |
| N3 | C2 | C1 | H1 | 168.2° | 178.4° |
| N3 | C2 | C1 | H1A | 72.4° | 61.6° |
| N3 | C2 | H2 | H2A | 119.0° | 120.1° |
| C2 | N3 | C4 | H4 | 178.4° | 179.3° |
| C2 | N3 | C4 | H4A | 58.6° | 60.7° |
| C2 | N3 | C7 | H7 | 173.2° | 49.9° |
| C2 | N3 | C7 | H7A | 54.4° | 70.0° |
| N3 | C4 | C5 | H4 | 120.1° | 120.0° |
| N3 | C4 | C5 | H4A | 120.1° | 120.0° |
| N3 | C4 | C5 | N6 | 56.3° | 58.4° |
| C4 | N3 | C7 | C8 | 58.4° | 66.2° |
| C4 | N3 | C2 | H2 | 177.7° | 179.3° |
| C4 | N3 | C2 | H2A | 62.9° | 60.7° |
| N3 | C4 | H4 | H4A | 119.7° | 120.0° |
| N3 | C4 | C5 | H5 | 63.9° | 61.6° |
| N3 | C4 | C5 | H5A | 176.4° | 178.4° |
| C4 | N3 | C7 | H7 | 62.2° | 173.8° |
| C4 | N3 | C7 | H7A | 178.9° | 53.8° |
| C7 | N3 | C4 | C5 | 173.2° | 176.8° |
| N3 | C7 | C8 | H7 | 120.6° | 120.1° |
| N3 | C7 | C8 | H7A | 120.6° | 119.9° |
| N3 | C7 | C8 | C9 | 96.0° | 90.0° |
| N3 | C7 | C8 | C13 | 83.3° | 90.2° |
| C7 | N3 | C2 | H2 | 56.9° | 56.8° |
| C7 | N3 | C2 | H2A | 62.4° | 63.3° |
| C7 | N3 | C4 | H4 | 53.1° | 56.8° |
| C7 | N3 | C4 | H4A | 66.7° | 63.2° |
| N3 | C7 | H7 | H7A | 118.2° | 119.9° |
| C4 | C5 | N6 | H5 | 120.2° | 120.0° |
| C4 | C5 | N6 | H5A | 120.2° | 119.9° |
| C5 | C4 | H4 | H4A | 119.7° | 120.1° |
| C4 | C5 | H5 | H5A | 119.6° | 120.0° |
| C4 | C5 | N6 | HN6 | 71.5° | 64.6° |
| C5 | N6 | C1 | H1 | 165.8° | 179.3° |
| C5 | N6 | C1 | H1A | 74.9° | 60.7° |
| N6 | C5 | C4 | H4 | 176.4° | 178.4° |
| N6 | C5 | C4 | H4A | 63.8° | 61.6° |
| N6 | C5 | H5 | H5A | 119.5° | 120.1° |
| C7 | C8 | C9 | C13 | 179.4° | 179.7° |
| C7 | C8 | C9 | C10 | 178.6° | 180.0° |
| C7 | C8 | C9 | O16 | 0.4° | 0.0° |
| C7 | C8 | C13 | C12 | 178.7° | 179.8° |
| C7 | C8 | C13 | O14 | 0.9° | 0.0° |
| C8 | C7 | H7 | H7A | 118.3° | 120.0° |
| C8 | C9 | C10 | O16 | 179.1° | 180.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.0° |
| C8 | C9 | C10 | C18 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.6° | 0.5° |
| C9 | C8 | C13 | O14 | 179.8° | 179.7° |
| C8 | C9 | O16 | C17 | 179.8° | 180.0° |
| C9 | C8 | C7 | H7 | 24.5° | 30.0° |
| C9 | C8 | C7 | H7A | 143.4° | 150.1° |
| C13 | C8 | C9 | C10 | 0.8° | 0.3° |
| C13 | C8 | C9 | O16 | 179.7° | 179.7° |
| C8 | C13 | C12 | C11 | 0.9° | 0.5° |
| C8 | C13 | C12 | O14 | 179.6° | 179.8° |
| C8 | C13 | O14 | C15 | 172.2° | 180.0° |
| C13 | C8 | C7 | H7 | 156.2° | 149.7° |
| C13 | C8 | C7 | H7A | 37.3° | 29.7° |
| C8 | C13 | C12 | H12 | 179.1° | 179.7° |
| C9 | C10 | C11 | C18 | 178.4° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C9 | O16 | C17 | 1.1° | 0.0° |
| C9 | C10 | C18 | C17 | 0.4° | 0.0° |
| C9 | C10 | C18 | O19 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 178.7° | 180.0° |
| O16 | C9 | C10 | C11 | 179.8° | 179.9° |
| O16 | C9 | C10 | C18 | 0.9° | 0.0° |
| C9 | O16 | C17 | C18 | 0.8° | 0.0° |
| C9 | O16 | C17 | C20 | 179.5° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.2° |
| C11 | C10 | C18 | C17 | 179.0° | 179.9° |
| C11 | C10 | C18 | O19 | 1.1° | 0.0° |
| C10 | C11 | C12 | H12 | 178.8° | 179.9° |
| C18 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C18 | C17 | O16 | 0.2° | 0.0° |
| C10 | C18 | C17 | O19 | 179.9° | 179.9° |
| C10 | C18 | C17 | C20 | 180.0° | 180.0° |
| C18 | C10 | C11 | H11 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | O14 | 179.5° | 179.7° |
| C12 | C13 | O14 | C15 | 7.4° | 0.1° |
| C13 | C12 | C11 | H11 | 178.8° | 179.8° |
| O14 | C13 | C12 | H12 | 0.5° | 0.1° |
| C13 | O14 | C15 | H15 | 180.0° | 180.0° |
| C13 | O14 | C15 | H15A | 60.0° | 59.9° |
| C13 | O14 | C15 | H15B | 60.0° | 60.1° |
| O14 | C15 | H15 | H15A | 120.0° | 120.0° |
| O14 | C15 | H15 | H15B | 120.0° | 120.0° |
| O14 | C15 | H15A | H15B | 120.0° | 120.0° |
| O16 | C17 | C18 | C20 | 179.7° | 180.0° |
| O16 | C17 | C18 | O19 | 179.7° | 180.0° |
| O16 | C17 | C20 | C21 | 0.3° | 0.0° |
| O16 | C17 | C20 | H20 | 179.7° | 179.9° |
| C18 | C17 | C20 | C21 | 179.4° | 180.0° |
| C18 | C17 | C20 | H20 | 0.6° | 0.0° |
| C20 | C17 | C18 | O19 | 0.0° | 0.1° |
| C17 | C20 | C21 | H20 | 180.0° | 180.0° |
| C17 | C20 | C21 | N22 | 173.9° | 0.0° |
| C17 | C20 | C21 | C25 | 5.8° | 179.7° |
| C20 | C21 | N22 | C25 | 179.7° | 179.7° |
| C20 | C21 | N22 | N23 | 179.1° | 180.0° |
| C20 | C21 | C25 | C24 | 179.4° | 179.9° |
| C20 | C21 | C25 | C26 | 1.4° | 0.0° |
| C21 | N22 | N23 | C24 | 1.0° | 0.0° |
| N22 | C21 | C25 | C24 | 0.9° | 0.4° |
| N22 | C21 | C25 | C26 | 179.0° | 179.7° |
| N22 | C21 | C20 | H20 | 6.1° | 180.0° |
| C21 | N22 | N23 | HN23 | 179.0° | 180.0° |
| C25 | C21 | N22 | N23 | 1.2° | 0.2° |
| C21 | C25 | C24 | N23 | 0.2° | 0.4° |
| C21 | C25 | C24 | C26 | 178.3° | 179.9° |
| C21 | C25 | C24 | C29 | 179.2° | 179.8° |
| C21 | C25 | C26 | C27 | 178.7° | 180.0° |
| C25 | C21 | C20 | H20 | 174.2° | 0.3° |
| C21 | C25 | C26 | H26 | 1.3° | 0.0° |
| N22 | N23 | C24 | HN23 | 180.0° | 180.0° |
| N22 | N23 | C24 | C25 | 0.5° | 0.3° |
| N22 | N23 | C24 | C29 | 179.8° | 180.0° |
| N23 | C24 | C25 | C29 | 179.4° | 179.7° |
| N23 | C24 | C25 | C26 | 178.6° | 179.7° |
| N23 | C24 | C29 | C28 | 178.8° | 179.2° |
| N23 | C24 | C29 | H29 | 1.1° | 0.1° |
| C24 | C25 | C26 | C27 | 0.9° | 0.2° |
| C25 | C24 | C29 | C28 | 0.4° | 0.5° |
| C25 | C24 | N23 | HN23 | 179.5° | 179.7° |
| C24 | C25 | C26 | H26 | 179.1° | 179.9° |
| C25 | C24 | C29 | H29 | 179.6° | 179.7° |
| C29 | C24 | C25 | C26 | 0.8° | 0.1° |
| C24 | C29 | C28 | C27 | 0.1° | 0.6° |
| C24 | C29 | C28 | H29 | 180.0° | 179.3° |
| C29 | C24 | N23 | HN23 | 0.2° | 0.0° |
| C24 | C29 | C28 | H28 | 179.9° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.0° |
| C25 | C26 | C27 | H27 | 179.4° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.2° | 0.4° |
| C26 | C27 | C28 | H28 | 179.8° | 179.9° |
| C27 | C28 | C29 | H28 | 180.0° | 179.7° |
| C28 | C27 | C26 | H26 | 179.4° | 180.0° |
| C27 | C28 | C29 | H29 | 179.9° | 179.9° |
| C29 | C28 | C27 | H27 | 179.8° | 179.6° |
| H1 | C1 | C2 | H2 | 71.4° | 61.7° |
| H1 | C1 | C2 | H2A | 47.9° | 58.4° |
| H1 | C1 | N6 | HN6 | 44.8° | 55.4° |
| H1A | C1 | C2 | H2 | 47.9° | 58.4° |
| H1A | C1 | C2 | H2A | 167.3° | 178.5° |
| H1A | C1 | N6 | HN6 | 164.1° | 175.5° |
| H4 | C4 | C5 | H5 | 56.2° | 58.4° |
| H4 | C4 | C5 | H5A | 63.5° | 61.7° |
| H4A | C4 | C5 | H5 | 176.0° | 178.4° |
| H4A | C4 | C5 | H5A | 56.4° | 58.4° |
| H5 | C5 | N6 | HN6 | 168.3° | 175.5° |
| H5A | C5 | N6 | HN6 | 48.7° | 55.4° |
| H11 | C11 | C12 | H12 | 1.2° | 0.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H26 | C26 | C27 | H27 | 0.6° | 0.1° |
| H27 | C27 | C28 | H28 | 0.2° | 0.1° |
| H28 | C28 | C29 | H29 | 0.1° | 0.4° |
