T8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| O1 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.47Å | 1.43Å | |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.35Å | Aromatic |
| S | C10 | sing | 1.71Å | 1.70Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 119.8° | 120.0° |
| C | C1 | N | 119.3° | 120.0° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| O | C1 | N | 120.9° | 120.0° |
| C1 | N | C2 | 118.9° | 120.6° |
| C1 | N | C5 | 126.8° | 120.6° |
| N | C2 | C3 | 110.6° | 108.7° |
| C2 | N | C5 | 114.1° | 118.8° |
| N | C2 | H3 | 109.2° | 109.6° |
| N | C2 | H4 | 109.2° | 109.6° |
| C2 | C3 | N1 | 108.2° | 108.6° |
| C3 | C2 | H3 | 109.2° | 109.6° |
| C3 | C2 | H4 | 109.2° | 109.7° |
| C2 | C3 | H5 | 109.8° | 109.6° |
| C2 | C3 | H6 | 109.8° | 109.6° |
| C3 | N1 | C4 | 111.3° | 118.8° |
| C3 | N1 | C6 | 122.7° | 120.6° |
| N1 | C3 | H5 | 109.8° | 109.6° |
| N1 | C3 | H6 | 109.8° | 109.6° |
| N1 | C4 | C5 | 110.4° | 108.6° |
| C4 | N1 | C6 | 125.5° | 120.6° |
| N1 | C4 | H7 | 109.3° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| C4 | C5 | N | 112.6° | 108.6° |
| C5 | C4 | H7 | 109.2° | 109.6° |
| C5 | C4 | H8 | 109.2° | 109.6° |
| C4 | C5 | H9 | 108.7° | 109.6° |
| C4 | C5 | H10 | 108.7° | 109.6° |
| N | C5 | H9 | 108.7° | 109.6° |
| N | C5 | H10 | 108.7° | 109.6° |
| N1 | C6 | O1 | 122.8° | 120.0° |
| N1 | C6 | C7 | 116.8° | 120.0° |
| O1 | C6 | C7 | 120.4° | 120.0° |
| C6 | C7 | C8 | 125.9° | 125.5° |
| C6 | C7 | S | 122.9° | 125.4° |
| C7 | C8 | C9 | 111.0° | 113.3° |
| C8 | C7 | S | 111.2° | 109.1° |
| C7 | C8 | H11 | 124.5° | 123.4° |
| C8 | C9 | C10 | 113.1° | 115.1° |
| C9 | C8 | H11 | 124.5° | 123.3° |
| C8 | C9 | H12 | 123.4° | 122.5° |
| C9 | C10 | S | 112.2° | 110.9° |
| C9 | C10 | H13 | 123.9° | 124.5° |
| C10 | C9 | H12 | 123.5° | 122.4° |
| C10 | S | C7 | 91.4° | 91.6° |
| S | C10 | H13 | 123.9° | 124.6° |
| H7 | C4 | H8 | 109.5° | 109.8° |
| H9 | C5 | H10 | 109.5° | 109.7° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.6° |
| H5 | C3 | H6 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.4° | 180.0° |
| C | C1 | N | C2 | 172.0° | 174.1° |
| C | C1 | N | C5 | 13.5° | 6.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| O | C1 | N | C2 | 7.4° | 5.9° |
| O | C1 | N | C5 | 167.1° | 174.1° |
| O | C1 | C | H | 0.0° | 113.3° |
| O | C1 | C | H2 | 120.0° | 6.8° |
| O | C1 | C | H1 | 120.0° | 126.8° |
| C1 | N | C2 | C5 | 175.2° | 179.9° |
| C1 | N | C2 | C3 | 132.5° | 124.7° |
| C1 | N | C5 | C4 | 138.1° | 124.7° |
| C1 | N | C5 | H9 | 101.5° | 115.5° |
| C1 | N | C5 | H10 | 17.6° | 5.0° |
| N | C1 | C | H | 179.4° | 66.7° |
| N | C1 | C | H2 | 60.6° | 173.2° |
| N | C1 | C | H1 | 59.4° | 53.2° |
| C1 | N | C2 | H3 | 107.3° | 115.5° |
| C1 | N | C2 | H4 | 12.3° | 4.8° |
| N | C2 | C3 | H3 | 120.2° | 119.7° |
| N | C2 | C3 | H4 | 120.2° | 119.8° |
| N | C2 | C3 | N1 | 59.2° | 49.4° |
| C2 | N | C5 | C4 | 47.2° | 55.2° |
| C2 | N | C5 | H9 | 73.3° | 64.5° |
| C2 | N | C5 | H10 | 167.6° | 175.0° |
| N | C2 | H3 | H4 | 119.5° | 120.3° |
| N | C2 | C3 | H5 | 179.0° | 70.3° |
| N | C2 | C3 | H6 | 60.6° | 169.2° |
| C2 | C3 | N1 | H5 | 119.8° | 119.8° |
| C2 | C3 | N1 | H6 | 119.8° | 119.7° |
| C2 | C3 | N1 | C4 | 63.4° | 55.2° |
| C3 | C2 | N | C5 | 52.3° | 55.2° |
| C2 | C3 | N1 | C6 | 124.3° | 124.5° |
| C3 | C2 | H3 | H4 | 119.5° | 120.5° |
| C2 | C3 | H5 | H6 | 120.6° | 120.4° |
| C3 | N1 | C4 | C6 | 172.0° | 179.7° |
| C3 | N1 | C4 | C5 | 58.3° | 55.2° |
| C3 | N1 | C6 | O1 | 147.4° | 173.3° |
| C3 | N1 | C6 | C7 | 33.0° | 6.7° |
| C3 | N1 | C4 | H7 | 178.5° | 175.0° |
| C3 | N1 | C4 | H8 | 61.8° | 64.5° |
| N1 | C3 | C2 | H3 | 61.0° | 70.3° |
| N1 | C3 | C2 | H4 | 179.4° | 169.3° |
| N1 | C3 | H5 | H6 | 120.6° | 120.4° |
| N1 | C4 | C5 | H7 | 120.2° | 119.7° |
| N1 | C4 | C5 | H8 | 120.1° | 119.7° |
| N1 | C4 | C5 | N | 48.9° | 49.4° |
| C4 | N1 | C6 | O1 | 41.4° | 7.1° |
| C4 | N1 | C6 | C7 | 138.2° | 173.0° |
| N1 | C4 | H7 | H8 | 119.6° | 120.4° |
| N1 | C4 | C5 | H9 | 71.6° | 70.4° |
| N1 | C4 | C5 | H10 | 169.4° | 169.2° |
| C4 | N1 | C3 | H5 | 176.8° | 64.5° |
| C4 | N1 | C3 | H6 | 56.4° | 174.9° |
| C4 | C5 | N | H9 | 120.5° | 119.7° |
| C4 | C5 | N | H10 | 120.5° | 119.8° |
| C5 | C4 | N1 | C6 | 129.7° | 124.5° |
| C5 | C4 | H7 | H8 | 119.5° | 120.4° |
| C4 | C5 | H9 | H10 | 118.5° | 120.4° |
| N | C5 | C4 | H7 | 169.1° | 169.2° |
| N | C5 | C4 | H8 | 71.2° | 70.3° |
| N | C5 | H9 | H10 | 118.6° | 120.4° |
| C5 | N | C2 | H3 | 67.9° | 64.5° |
| C5 | N | C2 | H4 | 172.5° | 175.1° |
| N1 | C6 | O1 | C7 | 179.6° | 180.0° |
| N1 | C6 | C7 | C8 | 42.7° | 138.6° |
| N1 | C6 | C7 | S | 136.3° | 41.1° |
| C6 | N1 | C4 | H7 | 9.5° | 4.7° |
| C6 | N1 | C4 | H8 | 110.2° | 115.8° |
| C6 | N1 | C3 | H5 | 4.5° | 115.8° |
| C6 | N1 | C3 | H6 | 115.9° | 4.8° |
| O1 | C6 | C7 | C8 | 136.9° | 41.4° |
| O1 | C6 | C7 | S | 44.1° | 138.9° |
| C6 | C7 | C8 | S | 179.1° | 179.7° |
| C6 | C7 | C8 | C9 | 169.4° | 179.9° |
| C6 | C7 | S | C10 | 174.4° | 180.0° |
| C6 | C7 | C8 | H11 | 10.6° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 11.2° | 0.0° |
| C8 | C7 | S | C10 | 4.8° | 0.3° |
| C7 | C8 | C9 | H12 | 168.8° | 179.8° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C8 | C9 | C10 | S | 7.6° | 0.2° |
| C9 | C8 | C7 | S | 9.7° | 0.2° |
| C8 | C9 | C10 | H13 | 172.4° | 179.9° |
| C9 | C10 | S | H13 | 180.0° | 179.9° |
| C9 | C10 | S | C7 | 1.6° | 0.3° |
| C10 | C9 | C8 | H11 | 168.8° | 180.0° |
| S | C10 | C9 | H12 | 172.4° | 180.0° |
| S | C7 | C8 | H11 | 170.3° | 179.8° |
| C7 | S | C10 | H13 | 178.3° | 179.9° |
| H7 | C4 | C5 | H9 | 48.6° | 49.4° |
| H7 | C4 | C5 | H10 | 70.4° | 71.1° |
| H8 | C4 | C5 | H9 | 168.3° | 169.9° |
| H8 | C4 | C5 | H10 | 49.2° | 49.4° |
| H11 | C8 | C9 | H12 | 11.2° | 0.3° |
| H13 | C10 | C9 | H12 | 7.6° | 0.2° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H3 | C2 | C3 | H5 | 58.8° | 169.9° |
| H3 | C2 | C3 | H6 | 179.2° | 49.4° |
| H4 | C2 | C3 | H5 | 60.8° | 49.5° |
| H4 | C2 | C3 | H6 | 59.6° | 71.0° |
