1DD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S10 | doub | 1.42Å | 1.44Å | |
| O11 | S10 | doub | 1.42Å | 1.44Å | |
| S10 | C14 | sing | 1.76Å | 1.59Å | |
| S10 | N9 | sing | 1.66Å | 1.60Å | |
| C19 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | C3 | sing | 1.38Å | 1.32Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | F20 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.48Å | Aromatic |
| N7 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S10 | O11 | 109.4° | 123.1° |
| O12 | S10 | C14 | 108.5° | 106.4° |
| O12 | S10 | N9 | 109.3° | 106.4° |
| O11 | S10 | C14 | 109.0° | 106.4° |
| O11 | S10 | N9 | 109.2° | 106.4° |
| C14 | S10 | N9 | 111.3° | 107.2° |
| S10 | C14 | C19 | 119.5° | 120.0° |
| S10 | C14 | C15 | 120.5° | 120.0° |
| S10 | N9 | C8 | 123.2° | 126.3° |
| S10 | N9 | C3 | 122.5° | 126.3° |
| C14 | C19 | C18 | 120.3° | 120.0° |
| C19 | C14 | C15 | 120.0° | 120.0° |
| C14 | C19 | H4 | 119.8° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.0° |
| C19 | C18 | H3 | 120.2° | 120.0° |
| C18 | C19 | H4 | 119.8° | 120.0° |
| C13 | C8 | N9 | 127.1° | 125.0° |
| C13 | C8 | N7 | 126.0° | 124.9° |
| C8 | C13 | H5 | 109.5° | 109.5° |
| C8 | C13 | H6 | 109.5° | 109.5° |
| C8 | C13 | H7 | 109.5° | 109.5° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C14 | C15 | H2 | 120.1° | 120.0° |
| C18 | C17 | C16 | 120.2° | 119.9° |
| C18 | C17 | F20 | 119.6° | 120.0° |
| C17 | C18 | H3 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.0° | 119.9° |
| C15 | C16 | H1 | 120.0° | 120.1° |
| C16 | C15 | H2 | 120.1° | 119.9° |
| C8 | N9 | C3 | 114.3° | 107.3° |
| N9 | C8 | N7 | 106.9° | 110.1° |
| N9 | C3 | C4 | 136.7° | 134.2° |
| N9 | C3 | C2 | 102.8° | 106.0° |
| C8 | N7 | C2 | 109.0° | 109.6° |
| C16 | C17 | F20 | 120.2° | 120.1° |
| C17 | C16 | H1 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.6° | 119.8° |
| C3 | C4 | C5 | 118.3° | 119.7° |
| C3 | C4 | H8 | 120.8° | 120.1° |
| C3 | C2 | N7 | 107.0° | 106.9° |
| C3 | C2 | C1 | 118.7° | 119.5° |
| N7 | C2 | C1 | 134.3° | 133.6° |
| C4 | C5 | C6 | 121.5° | 120.5° |
| C5 | C4 | H8 | 120.9° | 120.2° |
| C4 | C5 | H9 | 119.2° | 119.7° |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C2 | C1 | H11 | 120.4° | 120.1° |
| C5 | C6 | C1 | 121.6° | 120.7° |
| C6 | C5 | H9 | 119.2° | 119.8° |
| C5 | C6 | H10 | 119.2° | 119.7° |
| C1 | C6 | H10 | 119.2° | 119.7° |
| C6 | C1 | H11 | 120.4° | 120.1° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S10 | O11 | C14 | 118.5° | 123.0° |
| O12 | S10 | O11 | N9 | 119.7° | 122.9° |
| O12 | S10 | C14 | N9 | 120.4° | 113.6° |
| O12 | S10 | C14 | C19 | 30.7° | 23.6° |
| O12 | S10 | C14 | C15 | 148.9° | 155.7° |
| O12 | S10 | N9 | C8 | 26.2° | 156.4° |
| O12 | S10 | N9 | C3 | 153.0° | 23.3° |
| O11 | S10 | C14 | N9 | 120.5° | 113.5° |
| O11 | S10 | C14 | C19 | 149.8° | 156.5° |
| O11 | S10 | C14 | C15 | 29.8° | 22.7° |
| O11 | S10 | N9 | C8 | 146.0° | 23.6° |
| O11 | S10 | N9 | C3 | 33.3° | 156.2° |
| S10 | C14 | C19 | C15 | 179.5° | 179.3° |
| S10 | C14 | C19 | C18 | 179.6° | 180.0° |
| S10 | C14 | C15 | C16 | 179.5° | 179.8° |
| C14 | S10 | N9 | C8 | 93.7° | 90.0° |
| C14 | S10 | N9 | C3 | 87.1° | 90.3° |
| S10 | C14 | C15 | H2 | 0.5° | 0.2° |
| S10 | C14 | C19 | H4 | 0.4° | 0.7° |
| N9 | S10 | C14 | C19 | 89.7° | 90.0° |
| S10 | N9 | C8 | C13 | 0.6° | 0.1° |
| N9 | S10 | C14 | C15 | 90.8° | 90.8° |
| S10 | N9 | C8 | C3 | 179.3° | 179.8° |
| S10 | N9 | C8 | N7 | 179.7° | 180.0° |
| S10 | N9 | C3 | C4 | 0.7° | 0.0° |
| S10 | N9 | C3 | C2 | 179.5° | 179.8° |
| C14 | C19 | C18 | H4 | 180.0° | 179.3° |
| C14 | C19 | C18 | C17 | 0.1° | 0.5° |
| C19 | C14 | C15 | C16 | 0.0° | 0.5° |
| C19 | C14 | C15 | H2 | 180.0° | 179.5° |
| C14 | C19 | C18 | H3 | 179.9° | 179.5° |
| C18 | C19 | C14 | C15 | 0.0° | 0.8° |
| C19 | C18 | C17 | H3 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | F20 | 179.9° | 179.8° |
| C13 | C8 | N9 | N7 | 179.7° | 179.9° |
| C13 | C8 | N9 | C3 | 179.9° | 179.7° |
| C13 | C8 | N7 | C2 | 179.9° | 180.0° |
| C8 | C13 | H5 | H6 | 120.0° | 120.0° |
| C8 | C13 | H5 | H7 | 120.0° | 120.0° |
| C8 | C13 | H6 | H7 | 120.0° | 120.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C15 | C14 | C19 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.2° |
| C18 | C17 | C16 | F20 | 179.9° | 179.8° |
| C18 | C17 | C16 | H1 | 180.0° | 179.8° |
| C17 | C18 | C19 | H4 | 179.9° | 179.8° |
| C15 | C16 | C17 | H1 | 180.0° | 180.0° |
| C15 | C16 | C17 | F20 | 179.9° | 180.0° |
| C8 | N9 | C3 | C4 | 179.9° | 179.8° |
| C8 | N9 | C3 | C2 | 0.2° | 0.4° |
| N9 | C8 | N7 | C2 | 0.3° | 0.0° |
| N9 | C8 | C13 | H5 | 179.6° | 90.0° |
| N9 | C8 | C13 | H6 | 60.3° | 150.0° |
| N9 | C8 | C13 | H7 | 59.7° | 30.1° |
| C3 | N9 | C8 | N7 | 0.4° | 0.3° |
| N9 | C3 | C4 | C2 | 179.7° | 179.8° |
| N9 | C3 | C2 | N7 | 0.0° | 0.4° |
| N9 | C3 | C4 | C5 | 179.7° | 179.9° |
| N9 | C3 | C2 | C1 | 179.6° | 179.8° |
| N9 | C3 | C4 | H8 | 0.4° | 0.1° |
| C8 | N7 | C2 | C3 | 0.2° | 0.3° |
| C8 | N7 | C2 | C1 | 179.7° | 180.0° |
| N7 | C8 | C13 | H5 | 0.0° | 90.0° |
| N7 | C8 | C13 | H6 | 120.0° | 30.0° |
| N7 | C8 | C13 | H7 | 120.0° | 150.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H3 | 179.9° | 180.0° |
| F20 | C17 | C16 | H1 | 0.1° | 0.0° |
| F20 | C17 | C18 | H3 | 0.0° | 0.2° |
| C4 | C3 | C2 | N7 | 179.8° | 179.8° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H9 | 179.8° | 180.0° |
| C3 | C2 | N7 | C1 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C2 | C1 | C6 | 0.2° | 0.5° |
| C2 | C3 | C4 | H8 | 180.0° | 179.8° |
| C3 | C2 | C1 | H11 | 179.8° | 179.7° |
| N7 | C2 | C1 | C6 | 179.6° | 179.2° |
| N7 | C2 | C1 | H11 | 0.4° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C4 | C5 | C6 | H10 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.7° |
| C2 | C1 | C6 | H11 | 180.0° | 179.2° |
| C2 | C1 | C6 | H10 | 180.0° | 179.8° |
| C5 | C6 | C1 | H10 | 180.0° | 179.5° |
| C6 | C5 | C4 | H8 | 179.9° | 180.0° |
| C5 | C6 | C1 | H11 | 180.0° | 179.9° |
| C1 | C6 | C5 | H9 | 179.8° | 179.6° |
| H1 | C16 | C15 | H2 | 0.1° | 0.0° |
| H3 | C18 | C19 | H4 | 0.1° | 0.3° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 0.2° | 0.0° |
| H9 | C5 | C6 | H10 | 0.2° | 0.1° |
| H10 | C6 | C1 | H11 | 0.0° | 0.6° |
