8TS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C11 | trip | 1.14Å | 1.14Å | |
| C11 | C10 | sing | 1.43Å | 1.44Å | |
| C12 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.38Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C11 | C10 | 174.3° | 180.0° |
| C11 | C10 | C12 | 119.6° | 120.5° |
| C11 | C10 | C9 | 120.4° | 120.5° |
| C10 | C12 | N4 | 119.5° | 120.5° |
| C12 | C10 | C9 | 120.1° | 119.0° |
| C10 | C12 | H14 | 120.3° | 119.7° |
| C12 | N4 | C7 | 121.4° | 121.7° |
| N4 | C12 | H14 | 120.3° | 119.8° |
| C10 | C9 | C8 | 119.3° | 118.5° |
| C10 | C9 | H13 | 120.4° | 120.7° |
| N4 | C7 | C8 | 121.6° | 121.0° |
| N4 | C7 | N2 | 119.0° | 119.5° |
| C9 | C8 | C7 | 118.2° | 119.3° |
| C9 | C8 | H7 | 120.9° | 120.3° |
| C8 | C9 | H13 | 120.4° | 120.8° |
| C8 | C7 | N2 | 119.4° | 119.5° |
| C7 | C8 | H7 | 120.9° | 120.3° |
| C7 | N2 | C5 | 118.3° | 111.0° |
| C7 | N2 | C4 | 121.8° | 110.7° |
| N2 | C5 | C6 | 110.2° | 109.1° |
| C5 | N2 | C4 | 119.8° | 111.0° |
| N2 | C5 | H3 | 109.3° | 109.5° |
| N2 | C5 | H4 | 109.3° | 109.5° |
| C5 | C6 | N1 | 107.1° | 108.6° |
| C6 | C5 | H3 | 109.3° | 110.1° |
| C6 | C5 | H4 | 109.3° | 109.2° |
| C5 | C6 | H5 | 110.1° | 109.6° |
| C5 | C6 | H6 | 110.1° | 109.7° |
| N2 | C4 | C3 | 106.9° | 109.4° |
| N2 | C4 | H1 | 110.1° | 109.5° |
| N2 | C4 | H2 | 110.1° | 109.5° |
| C4 | C3 | N1 | 109.3° | 108.5° |
| C3 | C4 | H1 | 110.1° | 109.5° |
| C3 | C4 | H2 | 110.1° | 109.5° |
| C4 | C3 | H11 | 109.5° | 109.6° |
| C4 | C3 | H12 | 109.5° | 109.7° |
| C6 | N1 | C3 | 120.5° | 118.2° |
| C6 | N1 | C2 | 120.5° | 120.9° |
| N1 | C6 | H5 | 110.1° | 109.6° |
| N1 | C6 | H6 | 110.0° | 109.6° |
| C3 | N1 | C2 | 118.9° | 120.9° |
| N1 | C3 | H11 | 109.5° | 109.6° |
| N1 | C3 | H12 | 109.5° | 109.6° |
| N1 | C2 | C1 | 124.4° | 120.0° |
| N1 | C2 | O1 | 116.0° | 120.0° |
| C1 | C2 | O1 | 119.5° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.7° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C11 | C10 | C12 | 87.6° | 28.9° |
| N3 | C11 | C10 | C9 | 92.6° | 151.5° |
| C11 | C10 | C12 | C9 | 179.7° | 179.6° |
| C11 | C10 | C12 | N4 | 179.9° | 179.7° |
| C11 | C10 | C9 | C8 | 179.6° | 180.0° |
| C11 | C10 | C9 | H13 | 0.4° | 0.0° |
| C11 | C10 | C12 | H14 | 0.1° | 0.4° |
| C10 | C12 | N4 | H14 | 180.0° | 179.4° |
| C10 | C12 | N4 | C7 | 0.4° | 0.5° |
| C12 | C10 | C9 | C8 | 0.1° | 0.5° |
| C12 | C10 | C9 | H13 | 179.9° | 179.6° |
| N4 | C12 | C10 | C9 | 0.2° | 0.7° |
| C12 | N4 | C7 | C8 | 0.3° | 0.0° |
| C12 | N4 | C7 | N2 | 179.6° | 179.7° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C9 | C10 | C12 | H14 | 179.8° | 179.9° |
| N4 | C7 | C8 | C9 | 0.0° | 0.2° |
| N4 | C7 | C8 | N2 | 180.0° | 179.8° |
| N4 | C7 | N2 | C5 | 5.2° | 0.3° |
| N4 | C7 | N2 | C4 | 177.1° | 124.0° |
| N4 | C7 | C8 | H7 | 180.0° | 179.7° |
| C7 | N4 | C12 | H14 | 179.6° | 179.8° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | N2 | 180.0° | 180.0° |
| C8 | C7 | N2 | C5 | 174.8° | 180.0° |
| C8 | C7 | N2 | C4 | 2.9° | 56.2° |
| C7 | C8 | C9 | H13 | 179.8° | 180.0° |
| C7 | N2 | C5 | C4 | 177.8° | 123.6° |
| C7 | N2 | C5 | C6 | 126.7° | 172.7° |
| C7 | N2 | C4 | C3 | 127.0° | 172.8° |
| C7 | N2 | C4 | H1 | 7.4° | 52.8° |
| C7 | N2 | C4 | H2 | 113.4° | 67.3° |
| C7 | N2 | C5 | H3 | 113.2° | 66.8° |
| C7 | N2 | C5 | H4 | 6.6° | 53.3° |
| N2 | C7 | C8 | H7 | 0.0° | 0.0° |
| N2 | C5 | C6 | H3 | 120.1° | 120.2° |
| N2 | C5 | C6 | H4 | 120.1° | 119.6° |
| C5 | N2 | C4 | C3 | 55.3° | 63.5° |
| N2 | C5 | C6 | N1 | 47.0° | 54.3° |
| C5 | N2 | C4 | H1 | 174.9° | 176.5° |
| C5 | N2 | C4 | H2 | 64.3° | 56.5° |
| N2 | C5 | H3 | H4 | 119.6° | 120.1° |
| N2 | C5 | C6 | H5 | 166.7° | 174.0° |
| N2 | C5 | C6 | H6 | 72.6° | 65.5° |
| C6 | C5 | N2 | C4 | 55.6° | 63.6° |
| C5 | C6 | N1 | H5 | 119.6° | 119.7° |
| C5 | C6 | N1 | H6 | 119.6° | 119.8° |
| C5 | C6 | N1 | C3 | 52.7° | 51.2° |
| C5 | C6 | N1 | C2 | 131.1° | 128.5° |
| C6 | C5 | H3 | H4 | 119.7° | 120.0° |
| C5 | C6 | H5 | H6 | 121.1° | 120.5° |
| N2 | C4 | C3 | H1 | 119.6° | 120.0° |
| N2 | C4 | C3 | H2 | 119.6° | 119.9° |
| N2 | C4 | C3 | N1 | 49.0° | 53.8° |
| N2 | C4 | H1 | H2 | 121.2° | 120.0° |
| C4 | N2 | C5 | H3 | 64.6° | 56.8° |
| C4 | N2 | C5 | H4 | 175.7° | 176.9° |
| N2 | C4 | C3 | H11 | 71.0° | 65.9° |
| N2 | C4 | C3 | H12 | 169.0° | 173.5° |
| C4 | C3 | N1 | C6 | 55.1° | 50.8° |
| C4 | C3 | N1 | H11 | 120.0° | 119.7° |
| C4 | C3 | N1 | H12 | 120.0° | 119.7° |
| C4 | C3 | N1 | C2 | 128.6° | 128.8° |
| C3 | C4 | H1 | H2 | 121.2° | 120.0° |
| C4 | C3 | H11 | H12 | 120.1° | 120.5° |
| C6 | N1 | C3 | C2 | 176.2° | 179.7° |
| C6 | N1 | C2 | C1 | 7.3° | 6.2° |
| C6 | N1 | C2 | O1 | 170.0° | 173.8° |
| N1 | C6 | C5 | H3 | 73.1° | 65.9° |
| N1 | C6 | C5 | H4 | 167.1° | 173.9° |
| N1 | C6 | H5 | H6 | 121.0° | 120.4° |
| C6 | N1 | C3 | H11 | 64.9° | 68.8° |
| C6 | N1 | C3 | H12 | 175.1° | 170.6° |
| C3 | N1 | C2 | C1 | 176.5° | 174.1° |
| C3 | N1 | C2 | O1 | 6.2° | 5.9° |
| N1 | C3 | C4 | H1 | 168.6° | 173.8° |
| N1 | C3 | C4 | H2 | 70.6° | 66.2° |
| C3 | N1 | C6 | H5 | 172.4° | 170.9° |
| C3 | N1 | C6 | H6 | 66.9° | 68.6° |
| N1 | C3 | H11 | H12 | 120.1° | 120.5° |
| N1 | C2 | C1 | O1 | 177.2° | 180.0° |
| C2 | N1 | C6 | H5 | 11.4° | 8.8° |
| C2 | N1 | C6 | H6 | 109.3° | 111.7° |
| N1 | C2 | C1 | H8 | 177.2° | 5.7° |
| N1 | C2 | C1 | H9 | 62.8° | 114.4° |
| N1 | C2 | C1 | H10 | 57.2° | 125.6° |
| C2 | N1 | C3 | H11 | 111.4° | 111.5° |
| C2 | N1 | C3 | H12 | 8.7° | 9.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C2 | C1 | H8 | 0.0° | 174.3° |
| O1 | C2 | C1 | H9 | 120.0° | 65.6° |
| O1 | C2 | C1 | H10 | 120.0° | 54.4° |
| H1 | C4 | C3 | H11 | 48.6° | 54.1° |
| H1 | C4 | C3 | H12 | 71.4° | 66.5° |
| H2 | C4 | C3 | H11 | 169.5° | 174.2° |
| H2 | C4 | C3 | H12 | 49.4° | 53.6° |
| H3 | C5 | C6 | H5 | 46.6° | 53.8° |
| H3 | C5 | C6 | H6 | 167.3° | 174.4° |
| H4 | C5 | C6 | H5 | 73.2° | 66.4° |
| H4 | C5 | C6 | H6 | 47.5° | 54.1° |
| H7 | C8 | C9 | H13 | 0.2° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
