JOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.17Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| N1 | C4 | sing | 1.34Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C4 | O2 | doub | 1.21Å | 1.21Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.59Å | |
| C3 | N2 | sing | 1.47Å | 1.44Å | |
| O3 | C5 | doub | 1.21Å | 1.27Å | |
| N2 | C5 | sing | 1.35Å | 1.32Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 124.6° | 125.4° |
| O1 | C1 | C2 | 127.5° | 125.4° |
| C1 | N1 | C4 | 115.2° | 114.5° |
| N1 | C1 | C2 | 107.5° | 109.2° |
| C1 | N1 | H8 | 122.4° | 122.8° |
| N1 | C4 | O2 | 123.2° | 125.4° |
| N1 | C4 | C3 | 108.9° | 109.2° |
| C4 | N1 | H8 | 122.4° | 122.8° |
| C1 | C2 | C3 | 105.0° | 103.6° |
| C1 | C2 | H11 | 110.6° | 110.6° |
| C1 | C2 | H12 | 110.5° | 110.6° |
| O2 | C4 | C3 | 127.8° | 125.4° |
| C4 | C3 | C2 | 101.2° | 103.6° |
| C4 | C3 | N2 | 110.6° | 110.6° |
| C4 | C3 | H10 | 108.5° | 110.6° |
| C2 | C3 | N2 | 118.9° | 110.6° |
| C2 | C3 | H10 | 107.6° | 110.7° |
| C3 | C2 | H11 | 110.6° | 110.6° |
| C3 | C2 | H12 | 110.6° | 110.7° |
| C3 | N2 | C5 | 124.6° | 120.0° |
| C3 | N2 | H9 | 117.7° | 120.0° |
| N2 | C3 | H10 | 109.4° | 110.6° |
| O3 | C5 | N2 | 122.9° | 120.0° |
| O3 | C5 | C6 | 121.9° | 120.0° |
| N2 | C5 | C6 | 114.2° | 120.0° |
| C5 | N2 | H9 | 117.7° | 120.0° |
| C5 | C6 | C7 | 113.1° | 109.5° |
| C5 | C6 | H1 | 108.5° | 109.5° |
| C5 | C6 | H2 | 108.5° | 109.4° |
| C6 | C7 | C8 | 118.8° | 120.0° |
| C6 | C7 | C12 | 119.4° | 120.0° |
| C7 | C6 | H1 | 108.5° | 109.5° |
| C7 | C6 | H2 | 108.6° | 109.5° |
| C8 | C7 | C12 | 121.7° | 120.0° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C7 | C8 | H4 | 120.2° | 120.0° |
| C7 | C12 | C11 | 120.0° | 120.0° |
| C7 | C12 | H7 | 120.0° | 120.0° |
| C8 | C9 | C10 | 116.8° | 120.0° |
| C9 | C8 | H4 | 120.3° | 120.0° |
| C8 | C9 | H5 | 121.6° | 120.0° |
| C12 | C11 | C10 | 119.0° | 120.0° |
| C12 | C11 | H3 | 120.5° | 120.0° |
| C11 | C12 | H7 | 120.0° | 119.9° |
| C9 | C10 | C11 | 121.7° | 120.0° |
| C10 | C9 | H5 | 121.6° | 120.0° |
| C9 | C10 | H6 | 119.2° | 120.0° |
| C10 | C11 | H3 | 120.5° | 120.0° |
| C11 | C10 | H6 | 119.1° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 173.3° | 179.9° |
| O1 | C1 | N1 | C4 | 168.4° | 179.9° |
| O1 | C1 | C2 | C3 | 160.9° | 179.9° |
| O1 | C1 | N1 | H8 | 11.6° | 0.0° |
| O1 | C1 | C2 | H11 | 79.8° | 61.4° |
| O1 | C1 | C2 | H12 | 41.6° | 61.5° |
| C1 | N1 | C4 | H8 | 180.0° | 179.9° |
| C1 | N1 | C4 | O2 | 178.0° | 179.9° |
| C1 | N1 | C4 | C3 | 5.2° | 0.3° |
| N1 | C1 | C2 | C3 | 12.2° | 0.1° |
| N1 | C1 | C2 | H11 | 107.1° | 118.6° |
| N1 | C1 | C2 | H12 | 131.5° | 118.5° |
| C4 | N1 | C1 | C2 | 4.9° | 0.1° |
| N1 | C4 | O2 | C3 | 176.2° | 179.6° |
| N1 | C4 | C3 | C2 | 11.9° | 0.3° |
| N1 | C4 | C3 | N2 | 138.9° | 118.8° |
| N1 | C4 | C3 | H10 | 101.1° | 118.4° |
| C1 | C2 | C3 | C4 | 14.2° | 0.2° |
| C1 | C2 | C3 | H11 | 119.3° | 118.5° |
| C1 | C2 | C3 | H12 | 119.3° | 118.5° |
| C1 | C2 | C3 | N2 | 135.5° | 118.7° |
| C2 | C1 | N1 | H8 | 175.1° | 179.9° |
| C1 | C2 | C3 | H10 | 99.5° | 118.4° |
| C1 | C2 | H11 | H12 | 122.0° | 122.9° |
| O2 | C4 | C3 | C2 | 171.4° | 179.9° |
| O2 | C4 | C3 | N2 | 44.5° | 61.6° |
| O2 | C4 | N1 | H8 | 2.0° | 0.1° |
| O2 | C4 | C3 | H10 | 75.5° | 61.3° |
| C4 | C3 | C2 | N2 | 121.3° | 118.5° |
| C4 | C3 | C2 | H10 | 113.7° | 118.6° |
| C4 | C3 | N2 | H10 | 119.5° | 122.9° |
| C4 | C3 | N2 | C5 | 87.6° | 86.5° |
| C3 | C4 | N1 | H8 | 174.8° | 179.8° |
| C4 | C3 | N2 | H9 | 92.4° | 93.5° |
| C4 | C3 | C2 | H11 | 105.1° | 118.7° |
| C4 | C3 | C2 | H12 | 133.5° | 118.3° |
| C2 | C3 | N2 | H10 | 124.1° | 123.0° |
| C2 | C3 | N2 | C5 | 155.9° | 159.4° |
| C2 | C3 | N2 | H9 | 24.1° | 20.6° |
| C3 | C2 | H11 | H12 | 122.1° | 123.0° |
| C3 | N2 | C5 | O3 | 24.9° | 0.0° |
| C3 | N2 | C5 | H9 | 180.0° | 180.0° |
| C3 | N2 | C5 | C6 | 166.8° | 180.0° |
| N2 | C3 | C2 | H11 | 16.2° | 122.8° |
| N2 | C3 | C2 | H12 | 105.2° | 0.2° |
| O3 | C5 | N2 | C6 | 168.4° | 179.9° |
| O3 | C5 | C6 | C7 | 74.6° | 0.0° |
| O3 | C5 | C6 | H1 | 164.9° | 120.0° |
| O3 | C5 | C6 | H2 | 45.9° | 120.0° |
| O3 | C5 | N2 | H9 | 155.1° | 180.0° |
| N2 | C5 | C6 | C7 | 116.9° | 180.0° |
| N2 | C5 | C6 | H1 | 3.6° | 60.0° |
| N2 | C5 | C6 | H2 | 122.6° | 60.0° |
| C5 | N2 | C3 | H10 | 31.8° | 36.4° |
| C5 | C6 | C7 | H1 | 120.5° | 120.0° |
| C5 | C6 | C7 | H2 | 120.5° | 119.9° |
| C5 | C6 | C7 | C8 | 96.5° | 90.0° |
| C5 | C6 | C7 | C12 | 85.1° | 89.9° |
| C5 | C6 | H1 | H2 | 118.3° | 119.9° |
| C6 | C5 | N2 | H9 | 13.3° | 0.1° |
| C6 | C7 | C8 | C12 | 178.3° | 179.9° |
| C6 | C7 | C8 | C9 | 179.8° | 179.7° |
| C6 | C7 | C12 | C11 | 174.0° | 180.0° |
| C7 | C6 | H1 | H2 | 118.3° | 120.1° |
| C6 | C7 | C8 | H4 | 0.2° | 0.1° |
| C6 | C7 | C12 | H7 | 6.0° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 179.7° |
| C8 | C7 | C12 | C11 | 4.3° | 0.1° |
| C7 | C8 | C9 | C10 | 10.6° | 0.6° |
| C8 | C7 | C6 | H1 | 142.9° | 30.0° |
| C8 | C7 | C6 | H2 | 24.0° | 150.1° |
| C7 | C8 | C9 | H5 | 169.4° | 180.0° |
| C8 | C7 | C12 | H7 | 175.7° | 179.9° |
| C12 | C7 | C8 | C9 | 1.6° | 0.3° |
| C7 | C12 | C11 | H7 | 180.0° | 179.8° |
| C7 | C12 | C11 | C10 | 0.6° | 0.1° |
| C12 | C7 | C6 | H1 | 35.4° | 150.0° |
| C12 | C7 | C6 | H2 | 154.3° | 30.0° |
| C7 | C12 | C11 | H3 | 179.4° | 179.7° |
| C12 | C7 | C8 | H4 | 178.4° | 180.0° |
| C8 | C9 | C10 | H5 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 14.6° | 0.5° |
| C8 | C9 | C10 | H6 | 165.4° | 179.5° |
| C12 | C11 | C10 | C9 | 9.1° | 0.3° |
| C12 | C11 | C10 | H3 | 180.0° | 179.7° |
| C12 | C11 | C10 | H6 | 170.9° | 179.7° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H3 | 170.8° | 180.0° |
| C10 | C9 | C8 | H4 | 169.4° | 179.8° |
| C11 | C10 | C9 | H5 | 165.4° | 180.0° |
| C10 | C11 | C12 | H7 | 179.4° | 179.9° |
| H3 | C11 | C10 | H6 | 9.1° | 0.0° |
| H3 | C11 | C12 | H7 | 0.5° | 0.4° |
| H4 | C8 | C9 | H5 | 10.6° | 0.3° |
| H5 | C9 | C10 | H6 | 14.6° | 0.0° |
| H9 | N2 | C3 | H10 | 148.1° | 143.6° |
| H10 | C3 | C2 | H11 | 141.2° | 0.1° |
| H10 | C3 | C2 | H12 | 19.8° | 123.1° |
