3RU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N7 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N11 | C8 | sing | 1.39Å | 1.34Å | |
| C8 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N15 | C17 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C18 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N15 | C14 | sing | 1.35Å | 1.33Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C14 | O16 | doub | 1.21Å | 1.23Å | |
| C12 | C9 | sing | 1.51Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C1 | 120.0° | 119.6° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.1° | 119.6° |
| C4 | C5 | C10 | 120.4° | 121.3° |
| C1 | C4 | H4 | 120.0° | 120.2° |
| C4 | C1 | C2 | 119.8° | 120.9° |
| C4 | C1 | H1 | 120.1° | 119.5° |
| C6 | C5 | C10 | 119.5° | 119.2° |
| C5 | C6 | N7 | 120.3° | 119.9° |
| C5 | C6 | C3 | 119.8° | 119.2° |
| C5 | C10 | C9 | 119.5° | 118.3° |
| C5 | C10 | H10 | 120.2° | 120.8° |
| N7 | C6 | C3 | 119.9° | 121.0° |
| C6 | N7 | C8 | 121.7° | 121.2° |
| C6 | C3 | C2 | 120.2° | 119.7° |
| C6 | C3 | H3 | 119.9° | 120.2° |
| N11 | C8 | N7 | 118.9° | 119.2° |
| N11 | C8 | C9 | 120.7° | 119.2° |
| C8 | N11 | HN11 | 109.5° | 120.0° |
| C8 | N11 | HN1A | 109.5° | 120.0° |
| N7 | C8 | C9 | 120.4° | 121.6° |
| C8 | C9 | C10 | 118.6° | 119.9° |
| C8 | C9 | C12 | 124.9° | 120.1° |
| C9 | C10 | H10 | 120.3° | 120.9° |
| C10 | C9 | C12 | 116.5° | 120.0° |
| C14 | C13 | C12 | 113.0° | 109.5° |
| C14 | C13 | H13 | 108.3° | 109.5° |
| C14 | C13 | H13A | 108.3° | 109.5° |
| C13 | C14 | N15 | 115.4° | 120.0° |
| C13 | C14 | O16 | 121.5° | 120.0° |
| C12 | C13 | H13 | 108.3° | 109.5° |
| C12 | C13 | H13A | 108.3° | 109.5° |
| C13 | C12 | C9 | 111.2° | 109.5° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| H13 | C13 | H13A | 110.6° | 109.5° |
| N15 | C17 | C18 | 110.6° | 109.5° |
| N15 | C17 | H17 | 109.1° | 109.4° |
| N15 | C17 | H17A | 109.1° | 109.5° |
| C17 | N15 | C14 | 120.2° | 120.0° |
| C17 | N15 | HN15 | 119.9° | 120.0° |
| C18 | C17 | H17 | 109.1° | 109.5° |
| C18 | C17 | H17A | 109.1° | 109.5° |
| C17 | C18 | C19 | 110.3° | 109.4° |
| C17 | C18 | C23 | 110.5° | 109.5° |
| C17 | C18 | H18 | 107.7° | 109.5° |
| H17 | C17 | H17A | 109.9° | 109.5° |
| C19 | C20 | C21 | 111.9° | 109.5° |
| C19 | C20 | H20 | 108.7° | 109.5° |
| C19 | C20 | H20A | 108.7° | 109.5° |
| C20 | C19 | C18 | 108.4° | 109.5° |
| C20 | C19 | H19 | 109.8° | 109.4° |
| C20 | C19 | H19A | 109.8° | 109.5° |
| C21 | C20 | H20 | 108.6° | 109.4° |
| C21 | C20 | H20A | 108.6° | 109.4° |
| C20 | C21 | C22 | 113.5° | 109.4° |
| C20 | C21 | H21 | 108.1° | 109.5° |
| C20 | C21 | H21A | 108.1° | 109.4° |
| H20 | C20 | H20A | 110.3° | 109.5° |
| C22 | C21 | H21 | 108.1° | 109.5° |
| C22 | C21 | H21A | 108.1° | 109.5° |
| C21 | C22 | C23 | 111.2° | 109.5° |
| C21 | C22 | H22 | 108.9° | 109.5° |
| C21 | C22 | H22A | 108.9° | 109.4° |
| H21 | C21 | H21A | 110.8° | 109.6° |
| C23 | C22 | H22 | 108.9° | 109.5° |
| C23 | C22 | H22A | 108.9° | 109.5° |
| C22 | C23 | C18 | 108.0° | 109.5° |
| C22 | C23 | H23 | 110.0° | 109.5° |
| C22 | C23 | H23A | 110.0° | 109.5° |
| H22 | C22 | H22A | 110.0° | 109.4° |
| C18 | C19 | H19 | 109.8° | 109.5° |
| C18 | C19 | H19A | 109.8° | 109.5° |
| C19 | C18 | C23 | 107.8° | 109.5° |
| C19 | C18 | H18 | 110.4° | 109.4° |
| H19 | C19 | H19A | 109.1° | 109.4° |
| C18 | C23 | H23 | 110.0° | 109.5° |
| C18 | C23 | H23A | 110.0° | 109.5° |
| C23 | C18 | H18 | 110.3° | 109.4° |
| H23 | C23 | H23A | 109.0° | 109.4° |
| C14 | N15 | HN15 | 119.9° | 120.0° |
| N15 | C14 | O16 | 123.1° | 120.0° |
| C9 | C12 | H12 | 108.9° | 109.5° |
| C9 | C12 | H12A | 108.9° | 109.5° |
| H12 | C12 | H12A | 110.0° | 109.4° |
| C2 | C1 | H1 | 120.1° | 119.6° |
| C1 | C2 | C3 | 120.1° | 121.0° |
| C1 | C2 | H2 | 120.0° | 119.5° |
| C3 | C2 | H2 | 120.0° | 119.5° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| HN11 | N11 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C1 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | C10 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C3 | 0.0° | 0.1° |
| C4 | C5 | C10 | C9 | 179.8° | 180.0° |
| C4 | C5 | C10 | H10 | 0.2° | 0.1° |
| C5 | C4 | C1 | C2 | 0.4° | 0.3° |
| C5 | C4 | C1 | H1 | 179.6° | 179.7° |
| C1 | C4 | C5 | C6 | 0.2° | 0.1° |
| C1 | C4 | C5 | C10 | 179.8° | 180.0° |
| C4 | C1 | C2 | H1 | 180.0° | 180.0° |
| C4 | C1 | C2 | C3 | 0.4° | 0.5° |
| C4 | C1 | C2 | H2 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | C10 | 0.2° | 0.4° |
| H4 | C4 | C1 | C2 | 179.6° | 180.0° |
| H4 | C4 | C1 | H1 | 0.4° | 0.0° |
| C5 | C6 | N7 | C3 | 179.8° | 179.9° |
| C5 | C6 | N7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C10 | C9 | 0.2° | 0.1° |
| C6 | C5 | C10 | H10 | 179.8° | 179.9° |
| C5 | C6 | C3 | C2 | 0.0° | 0.4° |
| C5 | C6 | C3 | H3 | 180.0° | 180.0° |
| C10 | C5 | C6 | N7 | 0.2° | 0.1° |
| C10 | C5 | C6 | C3 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.0° | 0.1° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | C12 | 180.0° | 179.9° |
| C6 | N7 | C8 | N11 | 179.9° | 180.0° |
| C6 | N7 | C8 | C9 | 0.1° | 0.0° |
| N7 | C6 | C3 | C2 | 179.8° | 179.7° |
| N7 | C6 | C3 | H3 | 0.2° | 0.1° |
| C3 | C6 | N7 | C8 | 179.8° | 180.0° |
| C6 | C3 | C2 | C1 | 0.2° | 0.6° |
| C6 | C3 | C2 | H3 | 180.0° | 179.6° |
| C6 | C3 | C2 | H2 | 179.8° | 180.0° |
| N11 | C8 | N7 | C9 | 180.0° | 180.0° |
| N11 | C8 | C9 | C10 | 179.9° | 180.0° |
| N11 | C8 | C9 | C12 | 0.1° | 0.0° |
| C8 | N11 | HN11 | HN1A | 120.0° | 179.9° |
| N7 | C8 | C9 | C10 | 0.1° | 0.1° |
| N7 | C8 | C9 | C12 | 179.8° | 179.9° |
| N7 | C8 | N11 | HN11 | 0.0° | 0.1° |
| N7 | C8 | N11 | HN1A | 120.0° | 180.0° |
| C8 | C9 | C10 | C12 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C12 | C13 | 86.1° | 80.0° |
| C8 | C9 | C12 | H12 | 33.9° | 159.9° |
| C8 | C9 | C12 | H12A | 153.9° | 40.0° |
| C9 | C8 | N11 | HN11 | 179.9° | 179.9° |
| C9 | C8 | N11 | HN1A | 60.0° | 0.0° |
| C10 | C9 | C12 | C13 | 93.9° | 99.9° |
| C10 | C9 | C12 | H12 | 146.0° | 20.1° |
| C10 | C9 | C12 | H12A | 26.1° | 140.0° |
| H10 | C10 | C9 | C12 | 0.0° | 0.1° |
| C14 | C13 | C12 | H13 | 120.0° | 120.0° |
| C14 | C13 | C12 | H13A | 120.0° | 120.0° |
| C14 | C13 | H13 | H13A | 118.6° | 120.0° |
| C13 | C14 | N15 | C17 | 178.4° | 180.0° |
| C13 | C14 | N15 | O16 | 179.0° | 180.0° |
| C13 | C14 | N15 | HN15 | 1.6° | 0.0° |
| C14 | C13 | C12 | C9 | 46.3° | 180.0° |
| C14 | C13 | C12 | H12 | 166.3° | 60.0° |
| C14 | C13 | C12 | H12A | 73.7° | 60.0° |
| C12 | C13 | H13 | H13A | 118.5° | 120.0° |
| C12 | C13 | C14 | N15 | 122.5° | 180.0° |
| C12 | C13 | C14 | O16 | 58.5° | 0.0° |
| C13 | C12 | C9 | H12 | 120.0° | 120.0° |
| C13 | C12 | C9 | H12A | 120.0° | 120.0° |
| C13 | C12 | H12 | H12A | 119.3° | 120.0° |
| H13 | C13 | C14 | N15 | 2.5° | 60.0° |
| H13 | C13 | C14 | O16 | 178.5° | 120.0° |
| H13 | C13 | C12 | C9 | 73.7° | 60.0° |
| H13 | C13 | C12 | H12 | 46.3° | 180.0° |
| H13 | C13 | C12 | H12A | 166.3° | 60.0° |
| H13A | C13 | C14 | N15 | 117.5° | 60.0° |
| H13A | C13 | C14 | O16 | 61.6° | 120.0° |
| H13A | C13 | C12 | C9 | 166.4° | 60.0° |
| H13A | C13 | C12 | H12 | 73.6° | 60.0° |
| H13A | C13 | C12 | H12A | 46.4° | 180.0° |
| N15 | C17 | C18 | H17 | 120.0° | 120.0° |
| N15 | C17 | C18 | H17A | 120.0° | 120.0° |
| N15 | C17 | H17 | H17A | 119.6° | 120.0° |
| N15 | C17 | C18 | C19 | 4.3° | 175.0° |
| N15 | C17 | C18 | C23 | 114.8° | 65.0° |
| N15 | C17 | C18 | H18 | 124.8° | 55.0° |
| C17 | N15 | C14 | HN15 | 180.0° | 180.0° |
| C17 | N15 | C14 | O16 | 0.7° | 0.0° |
| C18 | C17 | H17 | H17A | 119.5° | 120.0° |
| C17 | C18 | C19 | C20 | 172.6° | 180.0° |
| C17 | C18 | C23 | C22 | 171.5° | 179.9° |
| C17 | C18 | C19 | C23 | 120.7° | 120.0° |
| C17 | C18 | C19 | H18 | 118.9° | 120.0° |
| C17 | C18 | C19 | H19 | 67.3° | 60.0° |
| C17 | C18 | C19 | H19A | 52.7° | 60.0° |
| C17 | C18 | C23 | H18 | 118.9° | 120.1° |
| C17 | C18 | C23 | H23 | 51.5° | 60.0° |
| C17 | C18 | C23 | H23A | 68.5° | 59.9° |
| C18 | C17 | N15 | C14 | 120.0° | 180.0° |
| C18 | C17 | N15 | HN15 | 60.0° | 0.0° |
| H17 | C17 | C18 | C19 | 124.3° | 65.0° |
| H17 | C17 | C18 | C23 | 5.2° | 55.0° |
| H17 | C17 | C18 | H18 | 115.2° | 175.0° |
| H17 | C17 | N15 | C14 | 0.0° | 60.0° |
| H17 | C17 | N15 | HN15 | 180.0° | 120.0° |
| H17A | C17 | C18 | C19 | 115.7° | 55.0° |
| H17A | C17 | C18 | C23 | 125.2° | 175.0° |
| H17A | C17 | C18 | H18 | 4.8° | 65.0° |
| H17A | C17 | N15 | C14 | 120.0° | 60.0° |
| H17A | C17 | N15 | HN15 | 60.0° | 120.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 119.0° | 120.0° |
| C19 | C20 | C21 | C22 | 47.1° | 60.0° |
| C19 | C20 | C21 | H21 | 167.1° | 180.0° |
| C19 | C20 | C21 | H21A | 72.9° | 60.0° |
| C20 | C19 | C18 | H19 | 120.0° | 120.0° |
| C20 | C19 | C18 | H19A | 120.0° | 120.0° |
| C20 | C19 | H19 | H19A | 120.4° | 120.0° |
| C20 | C19 | C18 | C23 | 66.7° | 60.0° |
| C20 | C19 | C18 | H18 | 53.8° | 60.0° |
| C21 | C20 | H20 | H20A | 119.0° | 119.9° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 120.0° | 119.9° |
| C20 | C21 | H21 | H21A | 118.3° | 120.0° |
| C20 | C21 | C22 | C23 | 48.2° | 60.0° |
| C20 | C21 | C22 | H22 | 71.8° | 60.1° |
| C20 | C21 | C22 | H22A | 168.2° | 180.0° |
| C21 | C20 | C19 | C18 | 55.8° | 60.0° |
| C21 | C20 | C19 | H19 | 64.3° | 60.0° |
| C21 | C20 | C19 | H19A | 175.7° | 180.0° |
| H20 | C20 | C21 | C22 | 72.9° | 180.0° |
| H20 | C20 | C21 | H21 | 47.1° | 60.0° |
| H20 | C20 | C21 | H21A | 167.1° | 60.1° |
| H20 | C20 | C19 | C18 | 64.2° | 180.0° |
| H20 | C20 | C19 | H19 | 175.8° | 60.0° |
| H20 | C20 | C19 | H19A | 55.8° | 60.0° |
| H20A | C20 | C21 | C22 | 167.1° | 60.0° |
| H20A | C20 | C21 | H21 | 72.9° | 60.0° |
| H20A | C20 | C21 | H21A | 47.1° | 179.9° |
| H20A | C20 | C19 | C18 | 175.7° | 60.0° |
| H20A | C20 | C19 | H19 | 55.7° | 180.0° |
| H20A | C20 | C19 | H19A | 64.3° | 60.1° |
| C22 | C21 | H21 | H21A | 118.3° | 120.0° |
| C21 | C22 | C23 | H22 | 120.0° | 120.1° |
| C21 | C22 | C23 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 119.3° | 120.0° |
| C21 | C22 | C23 | C18 | 58.0° | 60.0° |
| C21 | C22 | C23 | H23 | 178.0° | 179.9° |
| C21 | C22 | C23 | H23A | 62.0° | 60.0° |
| H21 | C21 | C22 | C23 | 168.2° | 180.0° |
| H21 | C21 | C22 | H22 | 48.2° | 59.9° |
| H21 | C21 | C22 | H22A | 71.8° | 60.1° |
| H21A | C21 | C22 | C23 | 71.8° | 59.9° |
| H21A | C21 | C22 | H22 | 168.2° | 180.0° |
| H21A | C21 | C22 | H22A | 48.2° | 60.0° |
| C23 | C22 | H22 | H22A | 119.3° | 120.0° |
| C22 | C23 | C18 | C19 | 67.9° | 60.0° |
| C22 | C23 | C18 | H23 | 120.0° | 120.1° |
| C22 | C23 | C18 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23A | 120.7° | 120.0° |
| C22 | C23 | C18 | H18 | 52.6° | 60.0° |
| H22 | C22 | C23 | C18 | 62.0° | 60.0° |
| H22 | C22 | C23 | H23 | 58.0° | 60.0° |
| H22 | C22 | C23 | H23A | 178.0° | 179.9° |
| H22A | C22 | C23 | C18 | 178.0° | 180.0° |
| H22A | C22 | C23 | H23 | 62.0° | 60.0° |
| H22A | C22 | C23 | H23A | 58.0° | 60.0° |
| C18 | C19 | H19 | H19A | 120.5° | 120.0° |
| C19 | C18 | C23 | H18 | 120.5° | 119.9° |
| C19 | C18 | C23 | H23 | 172.1° | 180.0° |
| C19 | C18 | C23 | H23A | 52.1° | 60.1° |
| H19 | C19 | C18 | C23 | 53.3° | 60.0° |
| H19 | C19 | C18 | H18 | 173.8° | 179.9° |
| H19A | C19 | C18 | C23 | 173.4° | 180.0° |
| H19A | C19 | C18 | H18 | 66.2° | 60.1° |
| C18 | C23 | H23 | H23A | 120.6° | 120.0° |
| H23 | C23 | C18 | H18 | 67.4° | 60.1° |
| H23A | C23 | C18 | H18 | 172.6° | 180.0° |
| HN15 | N15 | C14 | O16 | 179.3° | 180.0° |
| C9 | C12 | H12 | H12A | 119.3° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C1 | C2 | C3 | H3 | 179.8° | 179.8° |
| H1 | C1 | C2 | C3 | 179.6° | 179.5° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.4° |
