9YD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.22Å | 1.28Å | |
| C20 | O21 | sing | 1.35Å | 1.23Å | |
| C20 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 1.36Å | Aromatic |
| C17 | S16 | sing | 1.71Å | 1.75Å | Aromatic |
| N19 | C15 | doub | 1.29Å | 1.32Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.73Å | Aromatic |
| C15 | N11 | sing | 1.39Å | 1.34Å | |
| N11 | C12 | sing | 1.36Å | 1.33Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.35Å | Aromatic |
| O14 | C12 | sing | 1.36Å | 1.46Å | |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.46Å | |
| C7 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | F8 | sing | 1.35Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| O21 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| O14 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | O21 | 122.1° | 120.0° |
| O22 | C20 | C18 | 123.4° | 120.0° |
| O21 | C20 | C18 | 114.5° | 120.0° |
| C20 | O21 | H5 | 109.5° | 117.0° |
| C20 | C18 | C17 | 125.7° | 122.4° |
| C20 | C18 | N19 | 121.5° | 122.5° |
| C17 | C18 | N19 | 112.8° | 115.0° |
| C18 | C17 | S16 | 111.5° | 109.1° |
| C18 | C17 | H7 | 124.2° | 125.5° |
| C18 | N19 | C15 | 113.6° | 115.7° |
| C17 | S16 | C15 | 88.1° | 90.7° |
| S16 | C17 | H7 | 124.3° | 125.4° |
| N19 | C15 | S16 | 114.0° | 109.5° |
| N19 | C15 | N11 | 123.4° | 125.3° |
| S16 | C15 | N11 | 122.6° | 125.3° |
| C15 | N11 | C12 | 127.5° | 126.0° |
| C15 | N11 | N10 | 121.6° | 126.0° |
| C12 | N11 | N10 | 110.9° | 108.0° |
| N11 | C12 | O14 | 126.7° | 126.1° |
| N11 | C12 | C13 | 108.0° | 107.7° |
| N11 | N10 | C9 | 105.5° | 108.3° |
| O14 | C12 | C13 | 125.2° | 126.2° |
| C12 | O14 | H4 | 109.5° | 114.1° |
| C12 | C13 | C9 | 104.8° | 107.8° |
| C12 | C13 | H3 | 127.6° | 126.1° |
| N10 | C9 | C13 | 110.9° | 108.2° |
| N10 | C9 | C5 | 122.7° | 125.9° |
| C7 | C6 | C5 | 119.6° | 119.9° |
| C6 | C7 | C2 | 119.6° | 120.1° |
| C7 | C6 | H2 | 120.2° | 120.0° |
| C6 | C7 | H6 | 120.2° | 119.9° |
| C6 | C5 | C9 | 120.5° | 120.1° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C5 | C6 | H2 | 120.2° | 120.1° |
| C13 | C9 | C5 | 126.4° | 125.9° |
| C9 | C13 | H3 | 127.6° | 126.1° |
| C9 | C5 | C4 | 118.8° | 120.1° |
| C7 | C2 | F1 | 123.6° | 119.9° |
| C7 | C2 | C3 | 119.3° | 120.1° |
| C2 | C7 | H6 | 120.2° | 120.0° |
| C5 | C4 | C3 | 118.9° | 119.9° |
| C5 | C4 | H1 | 120.6° | 120.1° |
| F1 | C2 | C3 | 117.1° | 120.0° |
| C2 | C3 | C4 | 121.9° | 120.1° |
| C2 | C3 | F8 | 117.7° | 119.9° |
| C4 | C3 | F8 | 120.4° | 120.0° |
| C3 | C4 | H1 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | O21 | C18 | 179.0° | 179.9° |
| O22 | C20 | C18 | C17 | 0.5° | 0.0° |
| O22 | C20 | C18 | N19 | 179.5° | 179.7° |
| O22 | C20 | O21 | H5 | 0.0° | 0.1° |
| O21 | C20 | C18 | C17 | 178.5° | 179.9° |
| O21 | C20 | C18 | N19 | 0.6° | 0.2° |
| C20 | C18 | C17 | N19 | 179.1° | 179.7° |
| C20 | C18 | C17 | S16 | 179.2° | 180.0° |
| C20 | C18 | N19 | C15 | 179.0° | 179.7° |
| C18 | C20 | O21 | H5 | 179.0° | 180.0° |
| C20 | C18 | C17 | H7 | 0.8° | 0.0° |
| C18 | C17 | S16 | H7 | 180.0° | 179.9° |
| C17 | C18 | N19 | C15 | 0.1° | 0.6° |
| C18 | C17 | S16 | C15 | 0.2° | 0.0° |
| N19 | C18 | C17 | S16 | 0.0° | 0.3° |
| C18 | N19 | C15 | S16 | 0.3° | 0.5° |
| C18 | N19 | C15 | N11 | 179.3° | 179.8° |
| N19 | C18 | C17 | H7 | 180.0° | 179.7° |
| C17 | S16 | C15 | N19 | 0.2° | 0.3° |
| C17 | S16 | C15 | N11 | 179.3° | 180.0° |
| N19 | C15 | S16 | N11 | 179.1° | 179.7° |
| N19 | C15 | N11 | C12 | 3.6° | 179.7° |
| N19 | C15 | N11 | N10 | 174.3° | 0.2° |
| S16 | C15 | N11 | C12 | 177.4° | 0.0° |
| S16 | C15 | N11 | N10 | 4.7° | 179.9° |
| C15 | S16 | C17 | H7 | 179.9° | 180.0° |
| C15 | N11 | C12 | N10 | 178.1° | 179.9° |
| C15 | N11 | C12 | O14 | 4.3° | 0.3° |
| C15 | N11 | C12 | C13 | 179.7° | 179.9° |
| C15 | N11 | N10 | C9 | 178.7° | 179.9° |
| N11 | C12 | O14 | C13 | 175.3° | 179.8° |
| C12 | N11 | N10 | C9 | 0.4° | 0.0° |
| N11 | C12 | C13 | C9 | 2.0° | 0.0° |
| N11 | C12 | C13 | H3 | 177.9° | 180.0° |
| N11 | C12 | O14 | H4 | 180.0° | 90.3° |
| N10 | N11 | C12 | O14 | 177.6° | 179.8° |
| N10 | N11 | C12 | C13 | 1.6° | 0.0° |
| N11 | N10 | C9 | C13 | 0.9° | 0.0° |
| N11 | N10 | C9 | C5 | 180.0° | 180.0° |
| O14 | C12 | C13 | C9 | 178.1° | 179.8° |
| O14 | C12 | C13 | H3 | 1.9° | 0.2° |
| C12 | C13 | C9 | N10 | 1.8° | 0.0° |
| C12 | C13 | C9 | H3 | 180.0° | 180.0° |
| C12 | C13 | C9 | C5 | 179.1° | 180.0° |
| C13 | C12 | O14 | H4 | 4.7° | 89.9° |
| N10 | C9 | C5 | C6 | 19.7° | 180.0° |
| N10 | C9 | C13 | C5 | 179.0° | 180.0° |
| N10 | C9 | C5 | C4 | 158.4° | 0.0° |
| N10 | C9 | C13 | H3 | 178.1° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.4° |
| C7 | C6 | C5 | C9 | 178.5° | 179.7° |
| C6 | C7 | C2 | H6 | 180.0° | 179.4° |
| C7 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | C7 | C2 | F1 | 178.8° | 179.8° |
| C6 | C7 | C2 | C3 | 1.3° | 0.5° |
| C6 | C5 | C9 | C13 | 161.4° | 0.0° |
| C6 | C5 | C9 | C4 | 178.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.3° | 0.6° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H1 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 179.6° | 180.0° |
| C13 | C9 | C5 | C4 | 20.6° | 180.0° |
| C9 | C5 | C4 | C3 | 178.4° | 180.0° |
| C9 | C5 | C4 | H1 | 1.5° | 0.0° |
| C9 | C5 | C6 | H2 | 1.5° | 0.3° |
| C5 | C9 | C13 | H3 | 0.9° | 0.0° |
| C7 | C2 | F1 | C3 | 179.9° | 179.7° |
| C7 | C2 | C3 | C4 | 1.5° | 0.2° |
| C7 | C2 | C3 | F8 | 178.8° | 179.8° |
| C2 | C7 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | F8 | 179.6° | 180.0° |
| C4 | C5 | C6 | H2 | 179.5° | 179.7° |
| F1 | C2 | C3 | C4 | 178.6° | 179.9° |
| F1 | C2 | C3 | F8 | 1.1° | 0.0° |
| F1 | C2 | C7 | H6 | 1.2° | 0.3° |
| C2 | C3 | C4 | F8 | 179.8° | 180.0° |
| C2 | C3 | C4 | H1 | 179.4° | 180.0° |
| C3 | C2 | C7 | H6 | 178.7° | 180.0° |
| F8 | C3 | C4 | H1 | 0.3° | 0.0° |
| H2 | C6 | C7 | H6 | 0.3° | 0.6° |
