AOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C1 | sing | 1.51Å | 1.51Å | |
| O2 | C4 | doub | 1.21Å | 1.23Å | |
| C4 | C1 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.34Å | 1.36Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| N1 | C3 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.21Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.7° | 119.9° |
| C7 | C8 | C11 | 119.2° | 120.7° |
| C8 | C7 | H7 | 120.6° | 120.0° |
| C7 | C8 | H8 | 120.4° | 119.6° |
| C7 | C6 | N2 | 130.3° | 133.4° |
| C7 | C6 | C9 | 122.1° | 119.5° |
| C6 | C7 | H7 | 120.7° | 120.1° |
| C8 | C11 | F1 | 118.3° | 119.8° |
| C8 | C11 | C10 | 123.8° | 120.3° |
| C11 | C8 | H8 | 120.4° | 119.7° |
| C6 | N2 | C5 | 108.7° | 109.9° |
| N2 | C6 | C9 | 107.6° | 107.2° |
| C6 | N2 | H6 | 125.7° | 125.0° |
| N2 | C5 | C12 | 110.6° | 109.9° |
| N2 | C5 | H5 | 124.7° | 125.1° |
| C5 | N2 | H6 | 125.6° | 125.1° |
| C6 | C9 | C10 | 119.0° | 120.0° |
| C6 | C9 | C12 | 107.1° | 106.1° |
| C5 | C12 | C9 | 106.1° | 107.0° |
| C5 | C12 | C1 | 126.8° | 126.4° |
| C12 | C5 | H5 | 124.7° | 125.0° |
| F1 | C11 | C10 | 117.9° | 119.9° |
| C11 | C10 | C9 | 117.3° | 119.7° |
| C11 | C10 | H9 | 121.4° | 120.2° |
| C10 | C9 | C12 | 133.9° | 133.9° |
| C9 | C10 | H9 | 121.4° | 120.2° |
| C9 | C12 | C1 | 127.1° | 126.6° |
| C12 | C1 | C4 | 113.0° | 110.7° |
| C12 | C1 | C2 | 116.6° | 110.6° |
| C12 | C1 | H1 | 108.1° | 110.5° |
| O2 | C4 | C1 | 126.1° | 125.4° |
| O2 | C4 | N1 | 124.9° | 125.4° |
| C1 | C4 | N1 | 108.4° | 109.2° |
| C4 | C1 | C2 | 103.0° | 103.6° |
| C4 | C1 | H1 | 107.9° | 110.6° |
| C4 | N1 | C3 | 114.1° | 114.5° |
| C4 | N1 | H4 | 123.0° | 122.8° |
| C1 | C2 | C3 | 105.2° | 103.5° |
| C2 | C1 | H1 | 107.7° | 110.7° |
| C1 | C2 | H3 | 110.5° | 110.6° |
| C1 | C2 | H2 | 110.5° | 110.6° |
| N1 | C3 | C2 | 107.2° | 109.2° |
| N1 | C3 | O1 | 125.7° | 125.4° |
| C3 | N1 | H4 | 123.0° | 122.7° |
| C2 | C3 | O1 | 127.2° | 125.4° |
| C3 | C2 | H3 | 110.5° | 110.6° |
| C3 | C2 | H2 | 110.5° | 110.6° |
| H3 | C2 | H2 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C11 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | N2 | 178.8° | 179.4° |
| C8 | C7 | C6 | C9 | 1.3° | 0.0° |
| C7 | C8 | C11 | F1 | 175.5° | 180.0° |
| C7 | C8 | C11 | C10 | 1.5° | 0.1° |
| C6 | C7 | C8 | C11 | 0.1° | 0.1° |
| C7 | C6 | N2 | C9 | 179.9° | 179.5° |
| C7 | C6 | N2 | C5 | 179.7° | 179.8° |
| C7 | C6 | C9 | C10 | 1.1° | 0.0° |
| C7 | C6 | C9 | C12 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | N2 | H6 | 0.3° | 0.3° |
| C8 | C11 | F1 | C10 | 177.2° | 179.9° |
| C8 | C11 | C10 | C9 | 1.7° | 0.1° |
| C11 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | C11 | C10 | H9 | 178.2° | 179.9° |
| C6 | N2 | C5 | H6 | 180.0° | 179.9° |
| C6 | N2 | C5 | C12 | 0.1° | 0.1° |
| N2 | C6 | C9 | C10 | 179.1° | 179.6° |
| N2 | C6 | C9 | C12 | 0.1° | 0.4° |
| C6 | N2 | C5 | H5 | 179.8° | 179.7° |
| N2 | C6 | C7 | H7 | 1.2° | 0.6° |
| C5 | N2 | C6 | C9 | 0.2° | 0.3° |
| N2 | C5 | C12 | H5 | 180.0° | 179.8° |
| N2 | C5 | C12 | C9 | 0.1° | 0.2° |
| N2 | C5 | C12 | C1 | 177.9° | 179.7° |
| C6 | C9 | C12 | C5 | 0.0° | 0.4° |
| C6 | C9 | C10 | C11 | 0.4° | 0.1° |
| C6 | C9 | C10 | C12 | 178.9° | 180.0° |
| C6 | C9 | C12 | C1 | 178.0° | 179.6° |
| C9 | C6 | C7 | H7 | 178.7° | 180.0° |
| C6 | C9 | C10 | H9 | 179.5° | 180.0° |
| C9 | C6 | N2 | H6 | 179.8° | 179.8° |
| C5 | C12 | C9 | C10 | 179.0° | 179.6° |
| C5 | C12 | C9 | C1 | 178.0° | 180.0° |
| C5 | C12 | C1 | C4 | 119.3° | 58.6° |
| C5 | C12 | C1 | C2 | 121.5° | 55.6° |
| C12 | C5 | N2 | H6 | 179.9° | 180.0° |
| C5 | C12 | C1 | H1 | 0.0° | 178.6° |
| F1 | C11 | C10 | C9 | 175.3° | 180.0° |
| F1 | C11 | C8 | H8 | 4.5° | 0.1° |
| F1 | C11 | C10 | H9 | 4.7° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C12 | 178.5° | 180.0° |
| C10 | C11 | C8 | H8 | 178.5° | 180.0° |
| C10 | C9 | C12 | C1 | 1.0° | 0.4° |
| C9 | C12 | C1 | C4 | 63.1° | 121.4° |
| C9 | C12 | C1 | C2 | 56.1° | 124.4° |
| C9 | C12 | C5 | H5 | 179.9° | 180.0° |
| C12 | C9 | C10 | H9 | 1.6° | 0.0° |
| C9 | C12 | C1 | H1 | 177.5° | 1.4° |
| C12 | C1 | C4 | O2 | 47.8° | 61.4° |
| C12 | C1 | C4 | C2 | 126.7° | 118.6° |
| C12 | C1 | C4 | H1 | 119.5° | 122.7° |
| C12 | C1 | C4 | N1 | 141.0° | 118.5° |
| C12 | C1 | C2 | H1 | 121.7° | 122.8° |
| C12 | C1 | C2 | C3 | 138.0° | 118.6° |
| C1 | C12 | C5 | H5 | 2.1° | 0.1° |
| C12 | C1 | C2 | H3 | 102.7° | 122.9° |
| C12 | C1 | C2 | H2 | 18.7° | 0.1° |
| O2 | C4 | C1 | N1 | 171.1° | 180.0° |
| O2 | C4 | C1 | C2 | 174.6° | 180.0° |
| O2 | C4 | N1 | C3 | 179.1° | 180.0° |
| O2 | C4 | N1 | H4 | 0.9° | 0.3° |
| O2 | C4 | C1 | H1 | 71.7° | 61.3° |
| C4 | C1 | C2 | H1 | 113.9° | 118.6° |
| C1 | C4 | N1 | C3 | 9.7° | 0.0° |
| C4 | C1 | C2 | C3 | 13.6° | 0.0° |
| C1 | C4 | N1 | H4 | 170.4° | 179.7° |
| C4 | C1 | C2 | H3 | 132.9° | 118.5° |
| C4 | C1 | C2 | H2 | 105.8° | 118.5° |
| N1 | C4 | C1 | C2 | 14.3° | 0.0° |
| C4 | N1 | C3 | H4 | 180.0° | 179.7° |
| C4 | N1 | C3 | C2 | 0.4° | 0.0° |
| C4 | N1 | C3 | O1 | 179.2° | 179.7° |
| N1 | C4 | C1 | H1 | 99.5° | 118.7° |
| C1 | C2 | C3 | N1 | 8.8° | 0.0° |
| C1 | C2 | C3 | H3 | 119.4° | 118.5° |
| C1 | C2 | C3 | H2 | 119.3° | 118.5° |
| C1 | C2 | C3 | O1 | 171.6° | 179.7° |
| C1 | C2 | H3 | H2 | 122.0° | 123.0° |
| N1 | C3 | C2 | O1 | 179.6° | 179.7° |
| N1 | C3 | C2 | H3 | 128.2° | 118.5° |
| N1 | C3 | C2 | H2 | 110.5° | 118.5° |
| C2 | C3 | N1 | H4 | 179.6° | 179.7° |
| C3 | C2 | C1 | H1 | 100.3° | 118.6° |
| C3 | C2 | H3 | H2 | 122.0° | 123.0° |
| O1 | C3 | N1 | H4 | 0.8° | 0.0° |
| O1 | C3 | C2 | H3 | 52.3° | 61.8° |
| O1 | C3 | C2 | H2 | 69.0° | 61.2° |
| H5 | C5 | N2 | H6 | 0.2° | 0.2° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H1 | C1 | C2 | H3 | 19.0° | 0.1° |
| H1 | C1 | C2 | H2 | 140.3° | 122.9° |
