A1JH7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.47Å | 1.50Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | O8 | sing | 1.36Å | 1.37Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C7 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | F14 | sing | 1.35Å | 1.35Å | |
| C13 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H3B | sing | 1.01Å | 1.00Å | |
| N3 | H3A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 108.8° | 109.5° |
| C1 | C2 | C4 | 114.2° | 109.5° |
| C1 | C2 | H2 | 107.4° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.4° | 109.5° |
| N3 | C2 | C4 | 111.2° | 109.5° |
| N3 | C2 | H2 | 107.6° | 109.5° |
| C2 | N3 | H3B | 109.5° | 111.0° |
| C2 | N3 | H3A | 109.5° | 111.0° |
| C2 | C4 | C5 | 119.7° | 119.9° |
| C2 | C4 | C15 | 121.7° | 120.0° |
| C4 | C2 | H2 | 107.4° | 109.4° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C5 | C4 | C15 | 118.6° | 120.1° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C6 | C5 | H5 | 119.3° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | O8 | 124.9° | 120.1° |
| C6 | C7 | C13 | 118.1° | 119.9° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C7 | O8 | C9 | 118.9° | 117.0° |
| O8 | C7 | C13 | 116.8° | 120.1° |
| O8 | C9 | C10 | 107.8° | 109.5° |
| O8 | C9 | H9A | 109.9° | 109.4° |
| O8 | C9 | H9B | 109.9° | 109.5° |
| C9 | C10 | C11 | 118.9° | 117.5° |
| C9 | C10 | C12 | 118.8° | 117.5° |
| C9 | C10 | H10 | 115.8° | 115.6° |
| C10 | C9 | H9A | 109.9° | 109.5° |
| C10 | C9 | H9B | 109.9° | 109.5° |
| C10 | C11 | C12 | 60.1° | 60.0° |
| C11 | C10 | C12 | 59.8° | 60.0° |
| C11 | C10 | H10 | 116.0° | 117.5° |
| C10 | C11 | H11B | 120.0° | 117.5° |
| C10 | C11 | H11A | 120.0° | 117.5° |
| C11 | C12 | C10 | 60.0° | 60.0° |
| C12 | C11 | H11B | 119.9° | 117.5° |
| C12 | C11 | H11A | 120.0° | 117.5° |
| C11 | C12 | H12A | 120.0° | 117.5° |
| C11 | C12 | H12B | 120.0° | 117.5° |
| C7 | C13 | F14 | 118.0° | 120.0° |
| C7 | C13 | C15 | 122.6° | 119.9° |
| F14 | C13 | C15 | 119.3° | 120.1° |
| C13 | C15 | C4 | 119.3° | 120.1° |
| C13 | C15 | H15 | 120.4° | 120.0° |
| C4 | C15 | H15 | 120.4° | 120.0° |
| C12 | C10 | H10 | 116.0° | 117.5° |
| C10 | C12 | H12A | 120.0° | 117.6° |
| C10 | C12 | H12B | 120.0° | 117.5° |
| H11B | C11 | H11A | 109.5° | 115.6° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 115.6° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H3B | N3 | H3A | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C4 | 126.6° | 120.0° |
| C1 | C2 | N3 | H2 | 116.0° | 120.0° |
| C1 | C2 | C4 | H2 | 118.9° | 120.0° |
| C1 | C2 | C4 | C5 | 135.4° | 80.0° |
| C1 | C2 | C4 | C15 | 41.6° | 100.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | N3 | H3B | 180.0° | 63.9° |
| C1 | C2 | N3 | H3A | 60.0° | 60.0° |
| N3 | C2 | C4 | H2 | 117.5° | 120.0° |
| N3 | C2 | C4 | C5 | 101.1° | 40.0° |
| N3 | C2 | C4 | C15 | 81.9° | 140.0° |
| N3 | C2 | C1 | H1A | 180.0° | 60.0° |
| N3 | C2 | C1 | H1B | 60.0° | 60.0° |
| N3 | C2 | C1 | H1C | 60.0° | 180.0° |
| C2 | N3 | H3B | H3A | 120.0° | 123.9° |
| C2 | C4 | C5 | C15 | 177.1° | 180.0° |
| C2 | C4 | C5 | C6 | 177.1° | 180.0° |
| C2 | C4 | C15 | C13 | 177.2° | 179.8° |
| C2 | C4 | C15 | H15 | 2.8° | 0.0° |
| C2 | C4 | C5 | H5 | 2.9° | 0.0° |
| C4 | C2 | C1 | H1A | 55.2° | 180.0° |
| C4 | C2 | C1 | H1B | 175.1° | 60.0° |
| C4 | C2 | C1 | H1C | 64.8° | 60.0° |
| C4 | C2 | N3 | H3B | 53.4° | 56.1° |
| C4 | C2 | N3 | H3A | 66.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.6° |
| C5 | C4 | C15 | C13 | 0.1° | 0.2° |
| C5 | C4 | C15 | H15 | 179.9° | 180.0° |
| C5 | C4 | C2 | H2 | 16.5° | 160.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.4° |
| C5 | C6 | C7 | O8 | 175.3° | 179.7° |
| C5 | C6 | C7 | C13 | 0.3° | 0.8° |
| C6 | C5 | C4 | C15 | 0.0° | 0.0° |
| C6 | C7 | O8 | C13 | 175.6° | 179.5° |
| C6 | C7 | O8 | C9 | 24.8° | 0.5° |
| C6 | C7 | C13 | F14 | 176.5° | 179.4° |
| C6 | C7 | C13 | C15 | 0.1° | 0.5° |
| C7 | C6 | C5 | H5 | 179.7° | 179.5° |
| C7 | O8 | C9 | C10 | 65.7° | 180.0° |
| O8 | C7 | C13 | F14 | 0.5° | 0.1° |
| O8 | C7 | C13 | C15 | 175.8° | 180.0° |
| C7 | O8 | C9 | H9A | 174.5° | 60.0° |
| C7 | O8 | C9 | H9B | 54.0° | 60.0° |
| O8 | C7 | C6 | H6 | 4.7° | 0.3° |
| O8 | C9 | C10 | H9A | 119.7° | 120.0° |
| O8 | C9 | C10 | H9B | 119.7° | 120.0° |
| O8 | C9 | C10 | C11 | 138.2° | 175.0° |
| C9 | O8 | C7 | C13 | 159.5° | 180.0° |
| O8 | C9 | C10 | C12 | 68.7° | 116.4° |
| O8 | C9 | C10 | H10 | 76.4° | 29.3° |
| O8 | C9 | H9A | H9B | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 108.4° | 107.5° |
| C9 | C10 | C11 | H10 | 145.3° | 145.0° |
| C9 | C10 | C12 | H10 | 145.1° | 145.0° |
| C9 | C10 | C11 | H11B | 1.1° | 0.1° |
| C9 | C10 | C11 | H11A | 142.1° | 145.0° |
| C10 | C9 | H9A | H9B | 120.8° | 120.0° |
| C9 | C10 | C12 | H12A | 0.8° | 145.0° |
| C9 | C10 | C12 | H12B | 141.9° | 0.0° |
| C10 | C11 | C12 | H11B | 109.5° | 107.4° |
| C10 | C11 | C12 | H11A | 109.5° | 107.5° |
| C11 | C10 | C12 | H10 | 106.3° | 107.5° |
| C10 | C11 | H11B | H11A | 144.7° | 145.7° |
| C11 | C10 | C9 | H9A | 18.4° | 55.0° |
| C11 | C10 | C9 | H9B | 102.1° | 65.0° |
| C11 | C10 | C12 | H12A | 109.5° | 107.5° |
| C11 | C10 | C12 | H12B | 109.5° | 107.5° |
| C12 | C11 | H11B | H11A | 144.6° | 145.7° |
| C11 | C12 | H12A | H12B | 144.7° | 145.6° |
| C7 | C13 | F14 | C15 | 176.4° | 179.9° |
| C7 | C13 | C15 | C4 | 0.1° | 0.0° |
| C7 | C13 | C15 | H15 | 180.0° | 179.8° |
| C13 | C7 | C6 | H6 | 179.7° | 179.8° |
| F14 | C13 | C15 | C4 | 176.2° | 179.9° |
| F14 | C13 | C15 | H15 | 3.8° | 0.3° |
| C13 | C15 | C4 | H15 | 180.0° | 179.8° |
| C15 | C4 | C2 | H2 | 160.6° | 20.0° |
| C15 | C4 | C5 | H5 | 179.9° | 180.0° |
| C12 | C10 | C9 | H9A | 51.0° | 123.7° |
| C12 | C10 | C9 | H9B | 171.6° | 3.6° |
| C10 | C12 | H12A | H12B | 144.8° | 145.7° |
| H10 | C10 | C11 | H11B | 144.2° | 145.1° |
| H10 | C10 | C11 | H11A | 3.2° | 0.0° |
| H10 | C10 | C9 | H9A | 163.8° | 90.7° |
| H10 | C10 | C9 | H9B | 43.3° | 149.3° |
| H10 | C10 | C12 | H12A | 144.2° | 0.0° |
| H10 | C10 | C12 | H12B | 3.2° | 145.1° |
| H11B | C11 | C12 | H12A | 0.0° | 145.0° |
| H11B | C11 | C12 | H12B | 141.0° | 0.0° |
| H11A | C11 | C12 | H12A | 141.0° | 0.0° |
| H11A | C11 | C12 | H12B | 0.0° | 145.0° |
| H2 | C2 | C1 | H1A | 63.8° | 60.0° |
| H2 | C2 | C1 | H1B | 56.1° | 180.0° |
| H2 | C2 | C1 | H1C | 176.2° | 60.0° |
| H2 | C2 | N3 | H3B | 64.0° | 176.1° |
| H2 | C2 | N3 | H3A | 176.0° | 60.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
