A1JNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.25Å | |
| C2 | O3 | doub | 1.21Å | 1.26Å | |
| C2 | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.33Å | 1.34Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 1.34Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.35Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 125.2° | 120.0° |
| O1 | C2 | C4 | 117.0° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| O3 | C2 | C4 | 117.9° | 120.0° |
| C2 | C4 | C5 | 121.2° | 120.4° |
| C2 | C4 | C9 | 121.2° | 120.5° |
| C4 | C5 | C6 | 120.2° | 118.5° |
| C5 | C4 | C9 | 117.6° | 119.1° |
| C4 | C5 | H5 | 119.9° | 120.8° |
| C5 | C6 | C7 | 118.3° | 119.3° |
| C6 | C5 | H5 | 119.9° | 120.7° |
| C5 | C6 | H6 | 120.8° | 120.3° |
| C6 | C7 | N8 | 122.7° | 120.9° |
| C6 | C7 | C10 | 120.3° | 119.5° |
| C7 | C6 | H6 | 120.8° | 120.4° |
| C7 | N8 | C9 | 117.7° | 121.5° |
| N8 | C7 | C10 | 117.0° | 119.5° |
| N8 | C9 | C4 | 123.4° | 120.6° |
| N8 | C9 | H9 | 118.3° | 119.7° |
| C7 | C10 | C11 | 128.8° | 126.3° |
| C7 | C10 | C14 | 127.1° | 126.3° |
| C10 | C11 | N12 | 107.9° | 107.6° |
| C11 | C10 | C14 | 104.1° | 107.4° |
| C10 | C11 | H11 | 126.1° | 126.1° |
| C11 | N12 | N13 | 111.7° | 108.3° |
| N12 | C11 | H11 | 126.1° | 126.3° |
| C11 | N12 | H12 | 124.2° | 125.9° |
| N12 | N13 | C14 | 105.2° | 108.6° |
| N13 | N12 | H12 | 124.2° | 125.8° |
| N13 | C14 | C10 | 111.1° | 108.0° |
| N13 | C14 | H14 | 124.4° | 126.0° |
| C4 | C9 | H9 | 118.3° | 119.7° |
| C10 | C14 | H14 | 124.4° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.8° | 179.8° |
| O1 | C2 | C4 | C5 | 176.0° | 179.7° |
| O1 | C2 | C4 | C9 | 4.0° | 0.2° |
| O3 | C2 | C4 | C5 | 3.8° | 0.1° |
| O3 | C2 | C4 | C9 | 176.2° | 180.0° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| C2 | C4 | C5 | C9 | 180.0° | 179.9° |
| C2 | C4 | C5 | C6 | 180.0° | 179.2° |
| C2 | C4 | C9 | N8 | 180.0° | 179.4° |
| C2 | C4 | C9 | H9 | 0.0° | 0.1° |
| C2 | C4 | C5 | H5 | 0.0° | 0.0° |
| C4 | C2 | O1 | H1 | 179.8° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.2° |
| C4 | C5 | C6 | C7 | 0.1° | 0.6° |
| C5 | C4 | C9 | N8 | 0.0° | 0.5° |
| C5 | C4 | C9 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 0.3° | 0.1° |
| C5 | C6 | C7 | C10 | 179.5° | 179.7° |
| C6 | C5 | C4 | C9 | 0.1° | 0.7° |
| C6 | C7 | N8 | C10 | 179.2° | 179.8° |
| C6 | C7 | N8 | C9 | 0.4° | 0.2° |
| C6 | C7 | C10 | C11 | 165.7° | 179.8° |
| C6 | C7 | C10 | C14 | 15.5° | 0.1° |
| C7 | C6 | C5 | H5 | 179.9° | 179.8° |
| N8 | C7 | C10 | C11 | 13.6° | 0.0° |
| C7 | N8 | C9 | C4 | 0.2° | 0.0° |
| N8 | C7 | C10 | C14 | 165.3° | 179.7° |
| C7 | N8 | C9 | H9 | 179.8° | 179.5° |
| N8 | C7 | C6 | H6 | 179.7° | 179.9° |
| C9 | N8 | C7 | C10 | 179.6° | 180.0° |
| N8 | C9 | C4 | H9 | 180.0° | 179.5° |
| C7 | C10 | C11 | C14 | 179.1° | 179.8° |
| C7 | C10 | C11 | N12 | 179.3° | 180.0° |
| C7 | C10 | C14 | N13 | 179.3° | 180.0° |
| C7 | C10 | C11 | H11 | 0.8° | 0.0° |
| C7 | C10 | C14 | H14 | 0.7° | 0.0° |
| C10 | C7 | C6 | H6 | 0.5° | 0.3° |
| C10 | C11 | N12 | H11 | 180.0° | 180.0° |
| C10 | C11 | N12 | N13 | 0.1° | 0.2° |
| C11 | C10 | C14 | N13 | 0.2° | 0.2° |
| C11 | C10 | C14 | H14 | 179.7° | 179.7° |
| C10 | C11 | N12 | H12 | 179.9° | 180.0° |
| C11 | N12 | N13 | H12 | 180.0° | 179.8° |
| C11 | N12 | N13 | C14 | 0.0° | 0.0° |
| N12 | C11 | C10 | C14 | 0.2° | 0.3° |
| N12 | N13 | C14 | C10 | 0.1° | 0.1° |
| N13 | N12 | C11 | H11 | 179.9° | 179.8° |
| N12 | N13 | C14 | H14 | 179.8° | 179.8° |
| N13 | C14 | C10 | H14 | 180.0° | 180.0° |
| C14 | N13 | N12 | H12 | 180.0° | 179.8° |
| C9 | C4 | C5 | H5 | 179.9° | 179.9° |
| C14 | C10 | C11 | H11 | 179.8° | 179.8° |
| H11 | C11 | N12 | H12 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
