O3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | O3 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| O3 | C4 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| N1 | C8 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C1 | S1 | sing | 1.82Å | 1.78Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C9 | S1 | sing | 1.82Å | 1.77Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | O3 | 109.2° | 108.4° |
| C7 | C6 | C5 | 106.1° | 106.9° |
| C7 | C6 | H3 | 126.9° | 126.6° |
| C6 | C7 | H4 | 125.4° | 125.8° |
| C7 | O3 | C4 | 107.0° | 109.4° |
| O3 | C7 | H4 | 125.4° | 125.8° |
| C6 | C5 | C4 | 107.4° | 106.8° |
| C6 | C5 | H2 | 126.3° | 126.6° |
| C5 | C6 | H3 | 126.9° | 126.6° |
| O3 | C4 | C5 | 110.3° | 108.5° |
| O3 | C4 | C3 | 118.9° | 125.8° |
| C5 | C4 | C3 | 130.8° | 125.8° |
| C4 | C5 | H2 | 126.3° | 126.6° |
| C4 | C3 | N1 | 114.6° | 109.4° |
| C4 | C3 | H11 | 108.2° | 109.5° |
| C4 | C3 | H12 | 108.2° | 109.5° |
| C3 | N1 | C2 | 111.8° | 111.0° |
| C3 | N1 | C8 | 109.6° | 111.1° |
| N1 | C3 | H11 | 108.2° | 109.5° |
| N1 | C3 | H12 | 108.2° | 109.4° |
| C2 | N1 | C8 | 110.9° | 112.5° |
| N1 | C2 | C1 | 112.1° | 109.9° |
| N1 | C2 | H9 | 108.8° | 109.4° |
| N1 | C2 | H10 | 108.8° | 109.4° |
| N1 | C8 | C9 | 110.6° | 109.9° |
| N1 | C8 | H5 | 109.2° | 109.4° |
| N1 | C8 | H6 | 109.2° | 109.4° |
| C2 | C1 | S1 | 108.0° | 108.7° |
| C2 | C1 | H7 | 109.8° | 109.6° |
| C2 | C1 | H8 | 109.9° | 109.7° |
| C1 | C2 | H9 | 108.8° | 109.4° |
| C1 | C2 | H10 | 108.8° | 109.4° |
| C8 | C9 | S1 | 105.9° | 108.7° |
| C9 | C8 | H5 | 109.2° | 109.4° |
| C9 | C8 | H6 | 109.2° | 109.4° |
| C8 | C9 | H13 | 110.3° | 109.6° |
| C8 | C9 | H14 | 110.3° | 109.6° |
| C1 | S1 | O1 | 109.3° | 108.7° |
| C1 | S1 | C9 | 100.8° | 101.0° |
| C1 | S1 | O2 | 109.0° | 108.7° |
| S1 | C1 | H7 | 109.8° | 109.6° |
| S1 | C1 | H8 | 109.8° | 109.6° |
| O1 | S1 | C9 | 109.6° | 108.7° |
| O1 | S1 | O2 | 117.6° | 119.4° |
| C9 | S1 | O2 | 109.2° | 108.7° |
| S1 | C9 | H13 | 110.4° | 109.6° |
| S1 | C9 | H14 | 110.3° | 109.6° |
| H5 | C8 | H6 | 109.5° | 109.2° |
| H7 | C1 | H8 | 109.5° | 109.7° |
| H9 | C2 | H10 | 109.5° | 109.3° |
| H11 | C3 | H12 | 109.4° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | O3 | H4 | 180.0° | 179.6° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | O3 | C4 | 0.9° | 0.5° |
| C7 | C6 | C5 | C4 | 1.5° | 0.0° |
| C7 | C6 | C5 | H2 | 178.5° | 180.0° |
| O3 | C7 | C6 | C5 | 1.4° | 0.3° |
| C7 | O3 | C4 | C5 | 0.1° | 0.4° |
| C7 | O3 | C4 | C3 | 178.4° | 179.8° |
| O3 | C7 | C6 | H3 | 178.5° | 179.7° |
| C6 | C5 | C4 | O3 | 1.0° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.0° | 180.0° |
| C5 | C6 | C7 | H4 | 178.6° | 179.9° |
| O3 | C4 | C5 | C3 | 178.0° | 179.8° |
| O3 | C4 | C3 | N1 | 109.1° | 89.7° |
| O3 | C4 | C5 | H2 | 179.0° | 179.7° |
| C4 | O3 | C7 | H4 | 179.1° | 179.9° |
| O3 | C4 | C3 | H11 | 130.2° | 150.3° |
| O3 | C4 | C3 | H12 | 11.7° | 30.2° |
| C5 | C4 | C3 | N1 | 73.0° | 90.0° |
| C4 | C5 | C6 | H3 | 178.5° | 180.0° |
| C5 | C4 | C3 | H11 | 47.7° | 30.0° |
| C5 | C4 | C3 | H12 | 166.2° | 150.0° |
| C4 | C3 | N1 | H11 | 120.8° | 120.0° |
| C4 | C3 | N1 | H12 | 120.8° | 119.9° |
| C4 | C3 | N1 | C2 | 25.8° | 170.0° |
| C4 | C3 | N1 | C8 | 97.6° | 64.1° |
| C3 | C4 | C5 | H2 | 1.0° | 0.0° |
| C4 | C3 | H11 | H12 | 117.7° | 120.0° |
| C3 | N1 | C2 | C8 | 122.6° | 125.1° |
| C3 | N1 | C2 | C1 | 171.3° | 163.0° |
| C3 | N1 | C8 | C9 | 166.1° | 163.0° |
| C3 | N1 | C8 | H5 | 45.9° | 42.8° |
| C3 | N1 | C8 | H6 | 73.8° | 76.8° |
| C3 | N1 | C2 | H9 | 68.3° | 76.9° |
| C3 | N1 | C2 | H10 | 50.9° | 42.8° |
| N1 | C3 | H11 | H12 | 117.7° | 120.0° |
| N1 | C2 | C1 | H9 | 120.4° | 120.1° |
| N1 | C2 | C1 | H10 | 120.4° | 120.2° |
| C2 | N1 | C8 | C9 | 70.0° | 71.9° |
| N1 | C2 | C1 | S1 | 61.1° | 62.6° |
| C2 | N1 | C8 | H5 | 169.8° | 167.9° |
| C2 | N1 | C8 | H6 | 50.1° | 48.3° |
| N1 | C2 | C1 | H7 | 179.1° | 177.7° |
| N1 | C2 | C1 | H8 | 58.6° | 57.2° |
| N1 | C2 | H9 | H10 | 118.8° | 119.7° |
| C2 | N1 | C3 | H11 | 95.0° | 50.0° |
| C2 | N1 | C3 | H12 | 146.5° | 70.1° |
| C8 | N1 | C2 | C1 | 66.1° | 71.9° |
| N1 | C8 | C9 | H5 | 120.2° | 120.2° |
| N1 | C8 | C9 | H6 | 120.2° | 120.2° |
| N1 | C8 | C9 | S1 | 68.0° | 62.7° |
| N1 | C8 | H5 | H6 | 119.5° | 119.7° |
| C8 | N1 | C2 | H9 | 54.3° | 48.2° |
| C8 | N1 | C2 | H10 | 173.5° | 167.9° |
| C8 | N1 | C3 | H11 | 141.7° | 175.9° |
| C8 | N1 | C3 | H12 | 23.2° | 55.8° |
| N1 | C8 | C9 | H13 | 51.5° | 57.1° |
| N1 | C8 | C9 | H14 | 172.6° | 177.6° |
| C2 | C1 | S1 | H7 | 119.7° | 119.7° |
| C2 | C1 | S1 | H8 | 119.8° | 119.9° |
| C2 | C1 | S1 | O1 | 59.6° | 61.9° |
| C2 | C1 | S1 | C9 | 55.9° | 52.3° |
| C2 | C1 | S1 | O2 | 170.7° | 166.6° |
| C2 | C1 | H7 | H8 | 120.7° | 120.5° |
| C1 | C2 | H9 | H10 | 118.8° | 119.8° |
| C8 | C9 | S1 | C1 | 58.8° | 52.3° |
| C8 | C9 | S1 | O1 | 56.4° | 61.9° |
| C8 | C9 | S1 | H13 | 119.4° | 119.8° |
| C8 | C9 | S1 | H14 | 119.4° | 119.7° |
| C8 | C9 | S1 | O2 | 173.4° | 166.6° |
| C9 | C8 | H5 | H6 | 119.5° | 119.8° |
| C8 | C9 | H13 | H14 | 121.6° | 120.4° |
| C1 | S1 | O1 | C9 | 109.6° | 109.1° |
| C1 | S1 | O1 | O2 | 124.9° | 125.4° |
| C1 | S1 | C9 | O2 | 114.7° | 114.2° |
| S1 | C1 | H7 | H8 | 120.7° | 120.4° |
| S1 | C1 | C2 | H9 | 59.3° | 57.5° |
| S1 | C1 | C2 | H10 | 178.5° | 177.2° |
| C1 | S1 | C9 | H13 | 60.6° | 67.5° |
| C1 | S1 | C9 | H14 | 178.2° | 172.0° |
| O1 | S1 | C9 | O2 | 130.1° | 131.5° |
| O1 | S1 | C1 | H7 | 60.2° | 57.8° |
| O1 | S1 | C1 | H8 | 179.3° | 178.2° |
| O1 | S1 | C9 | H13 | 175.8° | 178.3° |
| O1 | S1 | C9 | H14 | 63.0° | 57.8° |
| S1 | C9 | C8 | H5 | 171.9° | 177.2° |
| S1 | C9 | C8 | H6 | 52.2° | 57.5° |
| C9 | S1 | C1 | H7 | 175.6° | 172.0° |
| C9 | S1 | C1 | H8 | 63.9° | 67.6° |
| S1 | C9 | H13 | H14 | 121.7° | 120.4° |
| O2 | S1 | C1 | H7 | 69.5° | 73.7° |
| O2 | S1 | C1 | H8 | 50.9° | 46.7° |
| O2 | S1 | C9 | H13 | 54.0° | 46.8° |
| O2 | S1 | C9 | H14 | 67.1° | 73.7° |
| H2 | C5 | C6 | H3 | 1.5° | 0.0° |
| H3 | C6 | C7 | H4 | 1.5° | 0.1° |
| H5 | C8 | C9 | H13 | 68.7° | 63.0° |
| H5 | C8 | C9 | H14 | 52.4° | 57.4° |
| H6 | C8 | C9 | H13 | 171.7° | 177.3° |
| H6 | C8 | C9 | H14 | 67.2° | 62.2° |
| H7 | C1 | C2 | H9 | 60.5° | 62.3° |
| H7 | C1 | C2 | H10 | 58.7° | 57.5° |
| H8 | C1 | C2 | H9 | 179.0° | 177.3° |
| H8 | C1 | C2 | H10 | 61.8° | 63.0° |
