49O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C11 | sing | 1.47Å | 1.45Å | |
| N14 | C10 | sing | 1.47Å | 1.48Å | |
| C11 | C6 | sing | 1.53Å | 1.54Å | |
| C10 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C5 | N2 | sing | 1.47Å | 1.45Å | |
| N13 | C8 | trip | 1.14Å | 1.17Å | |
| N2 | C1 | sing | 1.38Å | 1.44Å | |
| C8 | C3 | sing | 1.43Å | 1.44Å | |
| C1 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N14 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N14 | C10 | 112.6° | 110.9° |
| N14 | C11 | C6 | 112.3° | 109.4° |
| N14 | C11 | H6 | 108.7° | 109.5° |
| N14 | C11 | H7 | 108.7° | 109.5° |
| C11 | N14 | H12 | 108.7° | 111.0° |
| N14 | C10 | C5 | 112.8° | 109.4° |
| N14 | C10 | H4 | 108.6° | 109.5° |
| N14 | C10 | H5 | 108.6° | 109.5° |
| C10 | N14 | H12 | 108.7° | 111.0° |
| C11 | C6 | N2 | 111.5° | 109.4° |
| C6 | C11 | H6 | 108.8° | 109.5° |
| C6 | C11 | H7 | 108.8° | 109.5° |
| C11 | C6 | H10 | 108.9° | 109.4° |
| C11 | C6 | H11 | 108.9° | 109.5° |
| C10 | C5 | N2 | 105.2° | 109.4° |
| C5 | C10 | H4 | 108.6° | 109.5° |
| C5 | C10 | H5 | 108.6° | 109.5° |
| C10 | C5 | H8 | 110.5° | 109.4° |
| C10 | C5 | H9 | 110.5° | 109.5° |
| C6 | N2 | C5 | 113.0° | 110.9° |
| C6 | N2 | C1 | 115.8° | 111.0° |
| N2 | C6 | H10 | 109.0° | 109.5° |
| N2 | C6 | H11 | 109.0° | 109.5° |
| C5 | N2 | C1 | 114.9° | 111.0° |
| N2 | C5 | H8 | 110.5° | 109.5° |
| N2 | C5 | H9 | 110.5° | 109.5° |
| N13 | C8 | C3 | 175.2° | 180.0° |
| N2 | C1 | C3 | 117.0° | 119.8° |
| N2 | C1 | N4 | 123.0° | 119.8° |
| C8 | C3 | C1 | 117.7° | 120.7° |
| C8 | C3 | C7 | 121.7° | 120.6° |
| C3 | C1 | N4 | 120.1° | 120.4° |
| C1 | C3 | C7 | 120.6° | 118.8° |
| C1 | N4 | C9 | 118.3° | 121.7° |
| C3 | C7 | C12 | 119.5° | 118.4° |
| C3 | C7 | H2 | 120.3° | 120.8° |
| N4 | C9 | C12 | 125.0° | 121.2° |
| N4 | C9 | H3 | 117.5° | 119.4° |
| C7 | C12 | C9 | 116.6° | 119.5° |
| C7 | C12 | H1 | 121.7° | 120.2° |
| C12 | C7 | H2 | 120.2° | 120.8° |
| C9 | C12 | H1 | 121.7° | 120.2° |
| C12 | C9 | H3 | 117.5° | 119.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N14 | C10 | H12 | 120.4° | 123.8° |
| N14 | C11 | C6 | H6 | 120.4° | 120.0° |
| N14 | C11 | C6 | H7 | 120.4° | 120.0° |
| C11 | N14 | C10 | C5 | 55.2° | 59.3° |
| N14 | C11 | C6 | N2 | 46.7° | 58.4° |
| C11 | N14 | C10 | H4 | 175.7° | 60.6° |
| C11 | N14 | C10 | H5 | 65.3° | 179.3° |
| N14 | C11 | H6 | H7 | 118.7° | 120.0° |
| N14 | C11 | C6 | H10 | 167.0° | 178.4° |
| N14 | C11 | C6 | H11 | 73.6° | 61.5° |
| C10 | N14 | C11 | C6 | 46.1° | 59.3° |
| N14 | C10 | C5 | H4 | 120.5° | 119.9° |
| N14 | C10 | C5 | H5 | 120.5° | 120.0° |
| N14 | C10 | C5 | N2 | 60.9° | 58.4° |
| N14 | C10 | H4 | H5 | 118.5° | 120.1° |
| C10 | N14 | C11 | H6 | 74.3° | 179.3° |
| C10 | N14 | C11 | H7 | 166.5° | 60.7° |
| N14 | C10 | C5 | H8 | 58.4° | 61.6° |
| N14 | C10 | C5 | H9 | 179.8° | 178.4° |
| C11 | C6 | N2 | H10 | 120.3° | 119.9° |
| C11 | C6 | N2 | H11 | 120.3° | 119.9° |
| C11 | C6 | N2 | C5 | 57.1° | 59.3° |
| C11 | C6 | N2 | C1 | 167.4° | 176.8° |
| C6 | C11 | H6 | H7 | 118.7° | 120.1° |
| C11 | C6 | H10 | H11 | 119.0° | 120.1° |
| C6 | C11 | N14 | H12 | 74.4° | 64.5° |
| C10 | C5 | N2 | C6 | 62.4° | 59.3° |
| C10 | C5 | N2 | H8 | 119.3° | 120.0° |
| C10 | C5 | N2 | H9 | 119.3° | 120.0° |
| C10 | C5 | N2 | C1 | 161.7° | 176.8° |
| C5 | C10 | H4 | H5 | 118.5° | 120.1° |
| C10 | C5 | H8 | H9 | 122.0° | 120.0° |
| C5 | C10 | N14 | H12 | 65.2° | 64.6° |
| C6 | N2 | C5 | C1 | 135.9° | 123.9° |
| C6 | N2 | C1 | C3 | 159.9° | 118.2° |
| C6 | N2 | C1 | N4 | 19.3° | 62.0° |
| N2 | C6 | C11 | H6 | 73.7° | 178.3° |
| N2 | C6 | C11 | H7 | 167.2° | 61.6° |
| C6 | N2 | C5 | H8 | 57.0° | 60.6° |
| C6 | N2 | C5 | H9 | 178.3° | 179.3° |
| N2 | C6 | H10 | H11 | 119.1° | 120.1° |
| C5 | N2 | C1 | C3 | 65.4° | 117.9° |
| C5 | N2 | C1 | N4 | 115.4° | 61.9° |
| N2 | C5 | C10 | H4 | 178.6° | 61.6° |
| N2 | C5 | C10 | H5 | 59.6° | 178.4° |
| N2 | C5 | H8 | H9 | 121.9° | 120.1° |
| C5 | N2 | C6 | H10 | 177.3° | 179.2° |
| C5 | N2 | C6 | H11 | 63.3° | 60.6° |
| N13 | C8 | C3 | C1 | 49.8° | 0.0° |
| N13 | C8 | C3 | C7 | 131.4° | 180.0° |
| N2 | C1 | C3 | C8 | 0.9° | 0.0° |
| N2 | C1 | C3 | N4 | 179.3° | 179.8° |
| N2 | C1 | C3 | C7 | 179.7° | 180.0° |
| N2 | C1 | N4 | C9 | 179.9° | 179.9° |
| C1 | N2 | C5 | H8 | 79.0° | 63.3° |
| C1 | N2 | C5 | H9 | 42.4° | 56.8° |
| C1 | N2 | C6 | H10 | 47.1° | 56.9° |
| C1 | N2 | C6 | H11 | 72.3° | 63.3° |
| C8 | C3 | C1 | C7 | 178.8° | 180.0° |
| C8 | C3 | C1 | N4 | 179.8° | 179.7° |
| C8 | C3 | C7 | C12 | 179.3° | 180.0° |
| C8 | C3 | C7 | H2 | 0.7° | 0.0° |
| C3 | C1 | N4 | C9 | 0.7° | 0.3° |
| C1 | C3 | C7 | C12 | 0.6° | 0.0° |
| C1 | C3 | C7 | H2 | 179.4° | 180.0° |
| N4 | C1 | C3 | C7 | 1.0° | 0.3° |
| C1 | N4 | C9 | C12 | 0.0° | 0.1° |
| C1 | N4 | C9 | H3 | 180.0° | 180.0° |
| C3 | C7 | C12 | H2 | 180.0° | 180.0° |
| C3 | C7 | C12 | C9 | 0.1° | 0.3° |
| C3 | C7 | C12 | H1 | 179.9° | 179.9° |
| N4 | C9 | C12 | C7 | 0.4° | 0.2° |
| N4 | C9 | C12 | H3 | 180.0° | 179.9° |
| N4 | C9 | C12 | H1 | 179.6° | 179.9° |
| C7 | C12 | C9 | H1 | 180.0° | 179.7° |
| C7 | C12 | C9 | H3 | 179.6° | 179.7° |
| C9 | C12 | C7 | H2 | 179.9° | 179.8° |
| H1 | C12 | C7 | H2 | 0.1° | 0.1° |
| H1 | C12 | C9 | H3 | 0.4° | 0.1° |
| H4 | C10 | C5 | H8 | 62.1° | 178.4° |
| H4 | C10 | C5 | H9 | 59.3° | 58.4° |
| H4 | C10 | N14 | H12 | 55.2° | 175.5° |
| H5 | C10 | C5 | H8 | 178.9° | 58.4° |
| H5 | C10 | C5 | H9 | 59.7° | 61.6° |
| H5 | C10 | N14 | H12 | 174.3° | 55.4° |
| H6 | C11 | C6 | H10 | 46.6° | 61.7° |
| H6 | C11 | C6 | H11 | 166.0° | 58.4° |
| H6 | C11 | N14 | H12 | 165.2° | 55.4° |
| H7 | C11 | C6 | H10 | 72.5° | 58.4° |
| H7 | C11 | C6 | H11 | 46.8° | 178.5° |
| H7 | C11 | N14 | H12 | 46.1° | 175.4° |
