B35
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.33Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| N | C8 | sing | 1.34Å | 1.35Å | Aromatic |
| N | C18 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O | sing | 1.43Å | 1.45Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C20 | doub | 1.34Å | 1.39Å | Aromatic |
| C | F | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N22 | sing | 1.48Å | 1.34Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | O16 | sing | 1.36Å | 1.33Å | |
| O16 | C17 | sing | 1.43Å | 1.45Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | N19 | sing | 1.36Å | 1.35Å | Aromatic |
| C18 | N21 | sing | 1.38Å | 1.34Å | |
| N19 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N21 | HN2A | sing | 0.97Å | 1.00Å | |
| N22 | O23 | sing | 1.22Å | 1.39Å | |
| N22 | O24 | doub | 1.22Å | 1.39Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 118.2° | 119.9° |
| C2 | C1 | O | 126.4° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C | C1 | O | 115.4° | 120.1° |
| C1 | C | C5 | 121.8° | 119.9° |
| C1 | C | F | 119.7° | 120.0° |
| C1 | O | C6 | 117.2° | 117.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.1° |
| C2 | C3 | H3 | 119.2° | 119.9° |
| C4 | C3 | H3 | 119.2° | 119.9° |
| C3 | C4 | C5 | 118.1° | 120.1° |
| C3 | C4 | C7 | 120.6° | 119.9° |
| C5 | C4 | C7 | 121.3° | 119.9° |
| C4 | C5 | C | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C4 | C7 | C8 | 109.2° | 109.5° |
| C4 | C7 | C9 | 115.2° | 109.5° |
| C4 | C7 | H7 | 106.7° | 109.5° |
| C8 | N | C18 | 110.5° | 109.3° |
| N | C8 | C7 | 121.1° | 125.8° |
| N | C8 | C20 | 105.6° | 108.4° |
| N | C18 | N19 | 107.0° | 108.4° |
| N | C18 | N21 | 126.2° | 125.8° |
| C | C5 | H5 | 119.8° | 120.0° |
| C5 | C | F | 118.5° | 120.1° |
| O | C6 | H6 | 109.5° | 109.5° |
| O | C6 | H6A | 109.5° | 109.5° |
| O | C6 | H6B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| C8 | C7 | C9 | 112.4° | 109.5° |
| C8 | C7 | H7 | 109.9° | 109.4° |
| C7 | C8 | C20 | 133.3° | 125.8° |
| C9 | C7 | H7 | 103.1° | 109.5° |
| C7 | C9 | C10 | 112.8° | 109.5° |
| C7 | C9 | H9 | 108.4° | 109.5° |
| C7 | C9 | H9A | 107.6° | 109.5° |
| C8 | C20 | N19 | 107.8° | 106.9° |
| C8 | C20 | H20 | 126.1° | 126.6° |
| C10 | C9 | H9 | 108.4° | 109.5° |
| C10 | C9 | H9A | 107.6° | 109.5° |
| C9 | C10 | C11 | 118.9° | 120.1° |
| C9 | C10 | C15 | 121.6° | 120.0° |
| H9 | C9 | H9A | 112.1° | 109.4° |
| C11 | C10 | C15 | 119.5° | 119.9° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C10 | C15 | C14 | 120.0° | 119.9° |
| C10 | C15 | O16 | 116.3° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C11 | C12 | N22 | 119.8° | 120.0° |
| C13 | C12 | N22 | 119.2° | 119.9° |
| C12 | C13 | C14 | 118.9° | 120.1° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| C12 | N22 | O23 | 117.4° | 120.0° |
| C12 | N22 | O24 | 117.3° | 120.0° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C13 | C14 | C15 | 120.8° | 119.9° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.1° |
| C14 | C15 | O16 | 123.7° | 120.0° |
| C15 | O16 | C17 | 117.0° | 117.0° |
| O16 | C17 | H17 | 109.5° | 109.5° |
| O16 | C17 | H17A | 109.5° | 109.5° |
| O16 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.4° | 109.5° |
| N19 | C18 | N21 | 126.8° | 125.8° |
| C18 | N19 | C20 | 109.1° | 107.0° |
| C18 | N19 | HN19 | 125.5° | 126.5° |
| C18 | N21 | HN21 | 109.5° | 120.1° |
| C18 | N21 | HN2A | 109.4° | 120.0° |
| C20 | N19 | HN19 | 125.5° | 126.5° |
| N19 | C20 | H20 | 126.1° | 126.5° |
| HN21 | N21 | HN2A | 109.5° | 120.0° |
| O23 | N22 | O24 | 125.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | O | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C | C5 | 0.0° | 0.0° |
| C2 | C1 | O | C6 | 29.2° | 0.0° |
| C2 | C1 | C | F | 179.9° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 0.1° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 0.3° | 0.0° |
| C1 | C | C5 | F | 179.9° | 179.9° |
| C1 | C | C5 | H5 | 179.6° | 180.0° |
| C | C1 | O | C6 | 150.9° | 179.8° |
| O | C1 | C2 | C3 | 180.0° | 179.7° |
| O | C1 | C2 | H2 | 0.0° | 0.2° |
| O | C1 | C | C5 | 180.0° | 179.8° |
| C1 | O | C6 | H6 | 13.4° | 60.0° |
| C1 | O | C6 | H6A | 106.6° | 60.0° |
| C1 | O | C6 | H6B | 133.4° | 180.0° |
| O | C1 | C | F | 0.2° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | C7 | 179.6° | 179.9° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| C3 | C4 | C5 | C7 | 179.0° | 179.9° |
| C3 | C4 | C5 | C | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 179.9° |
| C3 | C4 | C7 | C8 | 59.3° | 111.7° |
| C3 | C4 | C7 | C9 | 68.3° | 128.3° |
| C3 | C4 | C7 | H7 | 178.0° | 8.3° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| H3 | C3 | C4 | C7 | 0.4° | 0.1° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C5 | C4 | C7 | C8 | 119.7° | 68.2° |
| C5 | C4 | C7 | C9 | 112.7° | 51.8° |
| C5 | C4 | C7 | H7 | 1.0° | 171.8° |
| C4 | C5 | C | F | 179.8° | 180.0° |
| C4 | C7 | C8 | N | 54.9° | 144.4° |
| C7 | C4 | C5 | C | 179.6° | 180.0° |
| C7 | C4 | C5 | H5 | 0.4° | 0.0° |
| C4 | C7 | C8 | C9 | 129.1° | 120.0° |
| C4 | C7 | C8 | H7 | 116.7° | 120.0° |
| C4 | C7 | C9 | H7 | 115.8° | 120.0° |
| C4 | C7 | C8 | C20 | 124.2° | 35.7° |
| C4 | C7 | C9 | C10 | 157.2° | 175.0° |
| C4 | C7 | C9 | H9 | 82.8° | 65.0° |
| C4 | C7 | C9 | H9A | 38.6° | 55.0° |
| N | C8 | C7 | C20 | 179.1° | 180.0° |
| N | C8 | C7 | C9 | 74.3° | 95.6° |
| N | C8 | C7 | H7 | 171.6° | 24.3° |
| C8 | N | C18 | N19 | 0.1° | 0.1° |
| C8 | N | C18 | N21 | 179.8° | 179.9° |
| N | C8 | C20 | N19 | 0.2° | 0.0° |
| N | C8 | C20 | H20 | 179.8° | 180.0° |
| C18 | N | C8 | C7 | 179.5° | 180.0° |
| C18 | N | C8 | C20 | 0.2° | 0.0° |
| N | C18 | N19 | N21 | 179.9° | 179.9° |
| N | C18 | N19 | C20 | 0.0° | 0.1° |
| N | C18 | N19 | HN19 | 180.0° | 180.0° |
| N | C18 | N21 | HN21 | 120.6° | 0.1° |
| N | C18 | N21 | HN2A | 119.4° | 179.9° |
| H5 | C5 | C | F | 0.2° | 0.1° |
| O | C6 | H6 | H6A | 120.0° | 120.0° |
| O | C6 | H6 | H6B | 120.0° | 120.0° |
| O | C6 | H6A | H6B | 120.0° | 120.1° |
| H6 | C6 | H6A | H6B | 120.0° | 119.9° |
| C8 | C7 | C9 | H7 | 118.2° | 120.0° |
| C8 | C7 | C9 | C10 | 76.9° | 65.0° |
| C8 | C7 | C9 | H9 | 43.1° | 55.0° |
| C8 | C7 | C9 | H9A | 164.6° | 175.0° |
| C7 | C8 | C20 | N19 | 179.4° | 180.0° |
| C7 | C8 | C20 | H20 | 0.6° | 0.0° |
| C9 | C7 | C8 | C20 | 106.7° | 84.3° |
| C7 | C9 | C10 | H9 | 120.0° | 120.0° |
| C7 | C9 | C10 | H9A | 118.5° | 120.0° |
| C7 | C9 | H9 | H9A | 118.6° | 120.0° |
| C7 | C9 | C10 | C11 | 104.7° | 95.0° |
| C7 | C9 | C10 | C15 | 75.2° | 84.7° |
| H7 | C7 | C8 | C20 | 7.5° | 155.7° |
| H7 | C7 | C9 | C10 | 41.3° | 54.9° |
| H7 | C7 | C9 | H9 | 161.4° | 175.0° |
| H7 | C7 | C9 | H9A | 77.2° | 65.0° |
| C8 | C20 | N19 | C18 | 0.1° | 0.0° |
| C8 | C20 | N19 | H20 | 180.0° | 180.0° |
| C8 | C20 | N19 | HN19 | 179.9° | 180.0° |
| C10 | C9 | H9 | H9A | 118.7° | 120.0° |
| C9 | C10 | C11 | C15 | 179.9° | 179.8° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 0.0° | 0.0° |
| C9 | C10 | C15 | C14 | 180.0° | 179.7° |
| C9 | C10 | C15 | O16 | 0.1° | 0.0° |
| H9 | C9 | C10 | C11 | 15.3° | 145.0° |
| H9 | C9 | C10 | C15 | 164.8° | 35.3° |
| H9A | C9 | C10 | C11 | 136.7° | 25.0° |
| H9A | C9 | C10 | C15 | 43.3° | 155.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | N22 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.5° |
| C11 | C10 | C15 | O16 | 180.0° | 179.8° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C14 | O16 | 179.9° | 179.7° |
| C10 | C15 | C14 | H14 | 179.9° | 179.7° |
| C10 | C15 | O16 | C17 | 149.5° | 180.0° |
| C11 | C12 | C13 | N22 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | N22 | O23 | 29.6° | 0.0° |
| C11 | C12 | N22 | O24 | 150.2° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | N22 | 0.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | N22 | O23 | 150.4° | 180.0° |
| C13 | C12 | N22 | O24 | 29.7° | 0.1° |
| N22 | C12 | C13 | C14 | 180.0° | 180.0° |
| N22 | C12 | C13 | H13 | 0.0° | 0.0° |
| C12 | N22 | O23 | O24 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | O16 | 180.0° | 179.7° |
| H13 | C13 | C14 | C15 | 179.9° | 179.7° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | O16 | C17 | 30.4° | 0.3° |
| H14 | C14 | C15 | O16 | 0.0° | 0.0° |
| C15 | O16 | C17 | H17 | 171.0° | 60.0° |
| C15 | O16 | C17 | H17A | 69.0° | 60.1° |
| C15 | O16 | C17 | H17B | 51.0° | 180.0° |
| O16 | C17 | H17 | H17A | 120.0° | 120.0° |
| O16 | C17 | H17 | H17B | 120.0° | 120.0° |
| O16 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| C18 | N19 | C20 | HN19 | 180.0° | 179.9° |
| C18 | N19 | C20 | H20 | 179.9° | 180.0° |
| N19 | C18 | N21 | HN21 | 59.4° | 180.0° |
| N19 | C18 | N21 | HN2A | 60.7° | 0.1° |
| N21 | C18 | N19 | C20 | 179.9° | 179.9° |
| N21 | C18 | N19 | HN19 | 0.0° | 0.1° |
| C18 | N21 | HN21 | HN2A | 120.0° | 179.9° |
| HN19 | N19 | C20 | H20 | 0.2° | 0.0° |
