8DB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C6 | sing | 1.43Å | 1.45Å | |
| O3 | C5 | sing | 1.36Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| C13 | C1 | sing | 1.48Å | 1.42Å | |
| C13 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.48Å | 1.42Å | |
| N1 | N2 | doub | 1.23Å | 1.41Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C2 | O2 | doub | 1.21Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 113.1° | 114.9° |
| C9 | C8 | C7 | 112.2° | 114.9° |
| C9 | C8 | H5 | 123.9° | 122.5° |
| C8 | C9 | H6 | 123.4° | 122.6° |
| C9 | C10 | S1 | 111.2° | 109.6° |
| C10 | C9 | H6 | 123.5° | 122.5° |
| C9 | C10 | H7 | 124.4° | 125.2° |
| C8 | C7 | S1 | 110.2° | 109.6° |
| C8 | C7 | C6 | 128.3° | 125.2° |
| C7 | C8 | H5 | 123.9° | 122.5° |
| C10 | S1 | C7 | 92.5° | 91.0° |
| S1 | C10 | H7 | 124.4° | 125.2° |
| S1 | C7 | C6 | 121.4° | 125.2° |
| C7 | C6 | O3 | 109.3° | 109.5° |
| C7 | C6 | H2 | 109.5° | 109.5° |
| C7 | C6 | H3 | 109.5° | 109.5° |
| C12 | C11 | C5 | 120.3° | 120.6° |
| C11 | C12 | C13 | 120.5° | 119.4° |
| C12 | C11 | H4 | 119.9° | 119.7° |
| C11 | C12 | H8 | 119.8° | 120.2° |
| C11 | C5 | O3 | 116.1° | 119.7° |
| C11 | C5 | C4 | 120.2° | 120.5° |
| C5 | C11 | H4 | 119.9° | 119.7° |
| C6 | O3 | C5 | 117.9° | 117.0° |
| O3 | C6 | H2 | 109.5° | 109.5° |
| O3 | C6 | H3 | 109.5° | 109.5° |
| O3 | C5 | C4 | 123.6° | 119.7° |
| C12 | C13 | C1 | 120.2° | 122.9° |
| C12 | C13 | C3 | 120.2° | 120.1° |
| C13 | C12 | H8 | 119.8° | 120.3° |
| C5 | C4 | C3 | 120.2° | 119.3° |
| C5 | C4 | H1 | 119.9° | 120.4° |
| O1 | C1 | C13 | 124.4° | 120.6° |
| O1 | C1 | N1 | 118.1° | 120.7° |
| C1 | C13 | C3 | 119.7° | 116.9° |
| C13 | C1 | N1 | 117.5° | 118.7° |
| C13 | C3 | C4 | 118.7° | 120.1° |
| C13 | C3 | C2 | 121.0° | 116.9° |
| C4 | C3 | C2 | 120.3° | 123.0° |
| C3 | C4 | H1 | 119.9° | 120.3° |
| C1 | N1 | N2 | 123.1° | 124.5° |
| C3 | C2 | N2 | 118.0° | 118.6° |
| C3 | C2 | O2 | 123.9° | 120.7° |
| N1 | N2 | C2 | 120.7° | 124.3° |
| N2 | C2 | O2 | 118.1° | 120.7° |
| H2 | C6 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | S1 | 9.6° | 0.0° |
| C9 | C8 | C7 | S1 | 4.7° | 0.0° |
| C9 | C8 | C7 | C6 | 177.9° | 179.8° |
| C8 | C9 | C10 | H7 | 170.4° | 179.9° |
| C10 | C9 | C8 | C7 | 9.4° | 0.0° |
| C9 | C10 | S1 | H7 | 180.0° | 179.9° |
| C9 | C10 | S1 | C7 | 5.9° | 0.0° |
| C10 | C9 | C8 | H5 | 170.6° | 180.0° |
| C8 | C7 | S1 | C10 | 0.5° | 0.0° |
| C8 | C7 | S1 | C6 | 177.6° | 179.8° |
| C8 | C7 | C6 | O3 | 57.3° | 90.3° |
| C8 | C7 | C6 | H2 | 62.6° | 149.7° |
| C8 | C7 | C6 | H3 | 177.3° | 29.8° |
| C7 | C8 | C9 | H6 | 170.6° | 180.0° |
| C10 | S1 | C7 | C6 | 177.1° | 179.8° |
| S1 | C10 | C9 | H6 | 170.4° | 180.0° |
| S1 | C7 | C6 | O3 | 125.6° | 90.0° |
| S1 | C7 | C6 | H2 | 114.4° | 30.0° |
| S1 | C7 | C6 | H3 | 5.6° | 149.9° |
| S1 | C7 | C8 | H5 | 175.3° | 180.0° |
| C7 | S1 | C10 | H7 | 174.1° | 179.9° |
| C7 | C6 | O3 | H2 | 120.0° | 120.0° |
| C7 | C6 | O3 | H3 | 120.0° | 120.0° |
| C7 | C6 | O3 | C5 | 161.9° | 180.0° |
| C7 | C6 | H2 | H3 | 120.1° | 119.9° |
| C6 | C7 | C8 | H5 | 2.1° | 0.2° |
| C12 | C11 | C5 | H4 | 180.0° | 180.0° |
| C12 | C11 | C5 | O3 | 178.9° | 179.9° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C11 | C5 | C4 | 1.2° | 0.0° |
| C11 | C12 | C13 | C1 | 178.8° | 180.0° |
| C11 | C12 | C13 | C3 | 0.8° | 0.0° |
| C11 | C5 | O3 | C6 | 157.2° | 0.1° |
| C11 | C5 | O3 | C4 | 179.9° | 179.9° |
| C5 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C5 | C4 | C3 | 1.0° | 0.0° |
| C11 | C5 | C4 | H1 | 179.0° | 179.8° |
| C5 | C11 | C12 | H8 | 179.7° | 180.0° |
| C6 | O3 | C5 | C4 | 23.0° | 180.0° |
| O3 | C6 | H2 | H3 | 120.1° | 120.0° |
| O3 | C5 | C4 | C3 | 179.1° | 179.9° |
| O3 | C5 | C4 | H1 | 0.9° | 0.3° |
| C5 | O3 | C6 | H2 | 41.9° | 60.0° |
| C5 | O3 | C6 | H3 | 78.2° | 59.9° |
| O3 | C5 | C11 | H4 | 1.1° | 0.1° |
| C12 | C13 | C1 | O1 | 1.1° | 0.0° |
| C12 | C13 | C1 | C3 | 179.6° | 180.0° |
| C12 | C13 | C3 | C4 | 1.0° | 0.0° |
| C12 | C13 | C1 | N1 | 179.3° | 180.0° |
| C12 | C13 | C3 | C2 | 178.8° | 179.7° |
| C13 | C12 | C11 | H4 | 179.7° | 180.0° |
| C5 | C4 | C3 | C13 | 0.1° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | C5 | C11 | H4 | 178.7° | 180.0° |
| O1 | C1 | C13 | N1 | 178.2° | 180.0° |
| O1 | C1 | C13 | C3 | 178.5° | 180.0° |
| O1 | C1 | N1 | N2 | 180.0° | 179.6° |
| C1 | C13 | C3 | C4 | 178.6° | 180.0° |
| C1 | C13 | C3 | C2 | 1.6° | 0.3° |
| C13 | C1 | N1 | N2 | 1.7° | 0.4° |
| C1 | C13 | C12 | H8 | 1.2° | 0.0° |
| C13 | C3 | C4 | C2 | 179.8° | 179.7° |
| C3 | C13 | C1 | N1 | 0.3° | 0.0° |
| C13 | C3 | C2 | N2 | 2.0° | 0.3° |
| C13 | C3 | C2 | O2 | 179.3° | 179.8° |
| C13 | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C13 | C12 | H8 | 179.2° | 180.0° |
| C4 | C3 | C2 | N2 | 178.1° | 180.0° |
| C4 | C3 | C2 | O2 | 0.5° | 0.1° |
| C1 | N1 | N2 | C2 | 1.2° | 0.4° |
| C3 | C2 | N2 | N1 | 0.7° | 0.1° |
| C3 | C2 | N2 | O2 | 178.7° | 180.0° |
| C2 | C3 | C4 | H1 | 0.3° | 0.1° |
| N1 | N2 | C2 | O2 | 179.4° | 179.9° |
| H4 | C11 | C12 | H8 | 0.3° | 0.0° |
| H5 | C8 | C9 | H6 | 9.4° | 0.0° |
| H6 | C9 | C10 | H7 | 9.6° | 0.1° |
