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Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.43Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.44Å | |
| C7 | C6 | sing | 1.48Å | 1.45Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C15 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | F1 | sing | 1.35Å | 1.33Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | N2 | 112.7° | 108.5° |
| N1 | C9 | C8 | 105.7° | 107.8° |
| N1 | C9 | H6 | 127.1° | 126.1° |
| C9 | N1 | H1 | 123.6° | 125.8° |
| N1 | N2 | C7 | 105.5° | 108.4° |
| N2 | N1 | H1 | 123.7° | 125.7° |
| C9 | C8 | C7 | 106.1° | 107.4° |
| C9 | C8 | C10 | 125.5° | 126.3° |
| C8 | C9 | H6 | 127.1° | 126.1° |
| N2 | C7 | C8 | 110.0° | 107.8° |
| N2 | C7 | C6 | 121.2° | 126.1° |
| C7 | C8 | C10 | 128.4° | 126.3° |
| C8 | C7 | C6 | 128.8° | 126.0° |
| C8 | C10 | C11 | 121.0° | 120.9° |
| C8 | C10 | C14 | 119.6° | 120.9° |
| C7 | C6 | C1 | 119.8° | 120.1° |
| C7 | C6 | C5 | 119.5° | 120.1° |
| C6 | C1 | C2 | 120.0° | 119.9° |
| C1 | C6 | C5 | 120.7° | 119.8° |
| C6 | C1 | H2 | 120.1° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.1° |
| C2 | C1 | H2 | 120.0° | 120.1° |
| C1 | C2 | H3 | 120.6° | 119.9° |
| C11 | C10 | C14 | 119.4° | 118.2° |
| C10 | C11 | C12 | 118.2° | 119.1° |
| C10 | C11 | H7 | 120.9° | 120.5° |
| C10 | C14 | C13 | 118.1° | 119.0° |
| C10 | C14 | H9 | 120.9° | 120.5° |
| O1 | C15 | C13 | 109.4° | 109.5° |
| O1 | C15 | H10 | 109.5° | 109.5° |
| O1 | C15 | H11 | 109.5° | 109.4° |
| C15 | O1 | H12 | 109.5° | 114.0° |
| C11 | C12 | N3 | 123.8° | 120.9° |
| C12 | C11 | H7 | 120.9° | 120.5° |
| C11 | C12 | H8 | 118.1° | 119.6° |
| C6 | C5 | C4 | 120.2° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C14 | C13 | N3 | 123.9° | 120.9° |
| C14 | C13 | C15 | 118.8° | 119.5° |
| C13 | C14 | H9 | 121.0° | 120.5° |
| C2 | C3 | C4 | 121.7° | 120.2° |
| C2 | C3 | F1 | 119.4° | 119.9° |
| C3 | C2 | H3 | 120.6° | 119.9° |
| C12 | N3 | C13 | 116.5° | 122.0° |
| N3 | C12 | H8 | 118.1° | 119.6° |
| N3 | C13 | C15 | 117.3° | 119.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| C13 | C15 | H11 | 109.5° | 109.5° |
| C5 | C4 | C3 | 118.7° | 120.1° |
| C5 | C4 | H4 | 120.7° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C4 | C3 | F1 | 118.9° | 119.9° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| H10 | C15 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | N2 | H1 | 180.0° | 180.0° |
| N1 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | N1 | N2 | C7 | 0.5° | 0.0° |
| N1 | C9 | C8 | C7 | 0.7° | 0.0° |
| N1 | C9 | C8 | C10 | 177.6° | 180.0° |
| N2 | N1 | C9 | C8 | 0.8° | 0.0° |
| N1 | N2 | C7 | C8 | 0.0° | 0.0° |
| N1 | N2 | C7 | C6 | 177.6° | 180.0° |
| N2 | N1 | C9 | H6 | 179.2° | 180.0° |
| C9 | C8 | C7 | N2 | 0.5° | 0.0° |
| C9 | C8 | C7 | C10 | 178.3° | 180.0° |
| C9 | C8 | C7 | C6 | 176.9° | 180.0° |
| C9 | C8 | C10 | C11 | 145.0° | 130.0° |
| C9 | C8 | C10 | C14 | 33.2° | 50.0° |
| C8 | C9 | N1 | H1 | 179.2° | 179.9° |
| N2 | C7 | C8 | C6 | 177.4° | 180.0° |
| N2 | C7 | C8 | C10 | 177.8° | 180.0° |
| N2 | C7 | C6 | C1 | 44.5° | 145.0° |
| N2 | C7 | C6 | C5 | 132.7° | 34.9° |
| C7 | N2 | N1 | H1 | 179.5° | 179.9° |
| C8 | C7 | C6 | C1 | 138.4° | 35.1° |
| C7 | C8 | C10 | C11 | 33.1° | 50.1° |
| C7 | C8 | C10 | C14 | 148.8° | 129.9° |
| C8 | C7 | C6 | C5 | 44.4° | 145.0° |
| C7 | C8 | C9 | H6 | 179.3° | 180.0° |
| C10 | C8 | C7 | C6 | 4.8° | 0.0° |
| C8 | C10 | C11 | C14 | 178.2° | 180.0° |
| C8 | C10 | C11 | C12 | 176.8° | 180.0° |
| C8 | C10 | C14 | C13 | 176.2° | 180.0° |
| C10 | C8 | C9 | H6 | 2.3° | 0.0° |
| C8 | C10 | C11 | H7 | 3.3° | 0.0° |
| C8 | C10 | C14 | H9 | 3.8° | 0.0° |
| C7 | C6 | C1 | C5 | 177.2° | 179.9° |
| C7 | C6 | C1 | C2 | 176.6° | 179.7° |
| C7 | C6 | C5 | C4 | 175.9° | 180.0° |
| C7 | C6 | C1 | H2 | 3.3° | 0.1° |
| C7 | C6 | C5 | H5 | 4.1° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C1 | C6 | C5 | C4 | 1.3° | 0.1° |
| C6 | C1 | C2 | H3 | 179.2° | 179.9° |
| C1 | C6 | C5 | H5 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | F1 | 178.8° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C10 | C14 | C13 | 1.9° | 0.0° |
| C10 | C11 | C12 | N3 | 0.2° | 0.0° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C11 | C10 | C14 | H9 | 178.0° | 180.0° |
| C14 | C10 | C11 | C12 | 1.4° | 0.0° |
| C10 | C14 | C13 | H9 | 180.0° | 180.0° |
| C10 | C14 | C13 | N3 | 0.9° | 0.1° |
| C10 | C14 | C13 | C15 | 177.6° | 180.0° |
| C14 | C10 | C11 | H7 | 178.6° | 180.0° |
| O1 | C15 | C13 | C14 | 65.0° | 0.0° |
| O1 | C15 | C13 | N3 | 113.6° | 180.0° |
| O1 | C15 | C13 | H10 | 120.0° | 120.0° |
| O1 | C15 | C13 | H11 | 120.0° | 120.0° |
| O1 | C15 | H10 | H11 | 120.1° | 119.9° |
| C11 | C12 | N3 | H8 | 180.0° | 179.9° |
| C11 | C12 | N3 | C13 | 1.2° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.3° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| C5 | C6 | C1 | H2 | 179.5° | 180.0° |
| C14 | C13 | N3 | C12 | 0.6° | 0.1° |
| C14 | C13 | N3 | C15 | 178.6° | 180.0° |
| C14 | C13 | C15 | H10 | 175.0° | 120.0° |
| C14 | C13 | C15 | H11 | 55.0° | 120.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C2 | C3 | C4 | F1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 179.4° | 179.9° |
| C3 | C2 | C1 | H2 | 179.2° | 180.0° |
| C12 | N3 | C13 | C15 | 179.2° | 179.9° |
| N3 | C12 | C11 | H7 | 179.8° | 180.0° |
| C13 | N3 | C12 | H8 | 178.8° | 180.0° |
| N3 | C13 | C14 | H9 | 179.0° | 180.0° |
| N3 | C13 | C15 | H10 | 6.3° | 60.0° |
| N3 | C13 | C15 | H11 | 126.3° | 60.0° |
| C15 | C13 | C14 | H9 | 2.4° | 0.0° |
| C13 | C15 | H10 | H11 | 120.0° | 120.0° |
| C13 | C15 | O1 | H12 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | F1 | 179.5° | 179.7° |
| C4 | C3 | C2 | H3 | 178.6° | 179.7° |
| C3 | C4 | C5 | H5 | 179.3° | 179.7° |
| F1 | C3 | C4 | H4 | 0.4° | 0.1° |
| F1 | C3 | C2 | H3 | 1.2° | 0.3° |
| H4 | C4 | C5 | H5 | 0.7° | 0.1° |
| H6 | C9 | N1 | H1 | 0.8° | 0.0° |
| H2 | C1 | C2 | H3 | 0.8° | 0.3° |
| H7 | C11 | C12 | H8 | 0.2° | 0.1° |
| H10 | C15 | O1 | H12 | 60.0° | 59.9° |
| H11 | C15 | O1 | H12 | 60.0° | 60.0° |
