T2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | N7 | sing | 1.44Å | 1.46Å | |
| N7 | S8 | sing | 1.72Å | 1.70Å | |
| N7 | C11 | sing | 1.49Å | 1.48Å | |
| S8 | N9 | sing | 1.70Å | 1.69Å | |
| S8 | O13 | doub | 1.45Å | 1.59Å | |
| S8 | O14 | doub | 1.45Å | 1.59Å | |
| N9 | C10 | sing | 1.42Å | 1.33Å | |
| N9 | H9 | sing | 1.03Å | 1.02Å | |
| C10 | C11 | sing | 1.52Å | 1.53Å | |
| C10 | O12 | doub | 1.22Å | 1.23Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C2 | C1 | H1 | 119.8° | 119.4° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | H1 | 119.8° | 120.6° |
| C1 | C6 | C5 | 118.7° | 120.0° |
| C1 | C6 | N7 | 121.5° | 120.0° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | H5 | 119.7° | 119.4° |
| C6 | C5 | H5 | 119.7° | 120.6° |
| C5 | C6 | N7 | 119.7° | 120.0° |
| C6 | N7 | S8 | 123.5° | 116.5° |
| C6 | N7 | C11 | 127.0° | 119.7° |
| S8 | N7 | C11 | 109.5° | 112.2° |
| N7 | S8 | N9 | 96.2° | 91.4° |
| N7 | S8 | O13 | 112.0° | 109.9° |
| N7 | S8 | O14 | 112.2° | 110.1° |
| N7 | C11 | C10 | 107.8° | 104.9° |
| N7 | C11 | H111 | 112.8° | 110.1° |
| N7 | C11 | H112 | 112.8° | 111.2° |
| N9 | S8 | O13 | 111.2° | 110.6° |
| N9 | S8 | O14 | 112.6° | 108.9° |
| S8 | N9 | C10 | 112.7° | 114.1° |
| S8 | N9 | H9 | 123.7° | 122.6° |
| O13 | S8 | O14 | 111.8° | 121.8° |
| C10 | N9 | H9 | 123.6° | 122.8° |
| N9 | C10 | C11 | 113.8° | 111.2° |
| N9 | C10 | O12 | 123.5° | 124.3° |
| C11 | C10 | O12 | 122.8° | 124.4° |
| C10 | C11 | H111 | 112.8° | 109.4° |
| C10 | C11 | H112 | 112.8° | 109.6° |
| H111 | C11 | H112 | 97.6° | 111.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | N7 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | N7 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C1 | C6 | N7 | S8 | 91.0° | 80.3° |
| C1 | C6 | N7 | C11 | 89.1° | 60.1° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | N7 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | N7 | S8 | 89.0° | 99.6° |
| C5 | C6 | N7 | C11 | 90.9° | 119.9° |
| H5 | C5 | C6 | N7 | 0.1° | 0.1° |
| C6 | N7 | S8 | C11 | 179.9° | 143.3° |
| C6 | N7 | S8 | N9 | 179.9° | 166.6° |
| C6 | N7 | S8 | O13 | 64.2° | 80.9° |
| C6 | N7 | S8 | O14 | 62.4° | 55.8° |
| C6 | N7 | C11 | C10 | 179.9° | 167.6° |
| C6 | N7 | C11 | H111 | 54.6° | 74.8° |
| C6 | N7 | C11 | H112 | 54.9° | 49.2° |
| N7 | S8 | N9 | O13 | 116.5° | 111.8° |
| N7 | S8 | N9 | O14 | 117.1° | 111.9° |
| N7 | S8 | O13 | O14 | 126.8° | 130.8° |
| N7 | S8 | N9 | C10 | 0.0° | 13.5° |
| N7 | S8 | N9 | H9 | 179.9° | 174.7° |
| S8 | N7 | C11 | C10 | 0.0° | 25.6° |
| S8 | N7 | C11 | H111 | 125.3° | 143.2° |
| S8 | N7 | C11 | H112 | 125.2° | 92.8° |
| C11 | N7 | S8 | N9 | 0.0° | 23.3° |
| C11 | N7 | S8 | O13 | 115.9° | 135.8° |
| C11 | N7 | S8 | O14 | 117.5° | 87.5° |
| N7 | C11 | C10 | N9 | 0.1° | 15.5° |
| N7 | C11 | C10 | H111 | 125.3° | 118.1° |
| N7 | C11 | C10 | H112 | 125.3° | 119.4° |
| N7 | C11 | C10 | O12 | 180.0° | 167.3° |
| N7 | C11 | H111 | H112 | 118.8° | 123.9° |
| N9 | S8 | O13 | O14 | 126.8° | 129.7° |
| S8 | N9 | C10 | H9 | 180.0° | 171.8° |
| S8 | N9 | C10 | C11 | 0.1° | 0.4° |
| S8 | N9 | C10 | O12 | 179.9° | 176.8° |
| O13 | S8 | N9 | C10 | 116.6° | 125.3° |
| O13 | S8 | N9 | H9 | 63.4° | 62.8° |
| O14 | S8 | N9 | C10 | 117.1° | 98.4° |
| O14 | S8 | N9 | H9 | 62.9° | 73.5° |
| N9 | C10 | C11 | O12 | 179.9° | 177.2° |
| N9 | C10 | C11 | H111 | 125.3° | 133.6° |
| N9 | C10 | C11 | H112 | 125.2° | 103.9° |
| H9 | N9 | C10 | C11 | 179.9° | 172.2° |
| H9 | N9 | C10 | O12 | 0.0° | 4.9° |
| C10 | C11 | H111 | H112 | 118.7° | 121.4° |
| O12 | C10 | C11 | H111 | 54.8° | 49.2° |
| O12 | C10 | C11 | H112 | 54.7° | 73.3° |
