6WD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.51Å | 1.51Å | |
| F21 | C20 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C3 | C2 | sing | 1.52Å | 1.53Å | |
| C4 | S5 | sing | 1.81Å | 1.81Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C15 | sing | 1.51Å | 1.53Å | |
| C2 | N7 | sing | 1.45Å | 1.48Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| S5 | C6 | sing | 1.76Å | 1.75Å | |
| N7 | C6 | doub | 1.28Å | 1.28Å | |
| C18 | F22 | sing | 1.35Å | 1.34Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N8 | sing | 1.38Å | 1.34Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| N8 | H11 | sing | 0.97Å | 1.00Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | N11 | 121.1° | 121.8° |
| C12 | N13 | C14 | 121.0° | 120.8° |
| N13 | C12 | H4 | 119.5° | 119.1° |
| C12 | N11 | C10 | 119.9° | 120.8° |
| N11 | C12 | H4 | 119.4° | 119.1° |
| N13 | C14 | C9 | 119.5° | 119.1° |
| N13 | C14 | H14 | 120.3° | 120.5° |
| N11 | C10 | C9 | 120.1° | 119.1° |
| N11 | C10 | H13 | 120.0° | 120.4° |
| C14 | C9 | C10 | 118.5° | 118.4° |
| C14 | C9 | C4 | 120.3° | 120.8° |
| C9 | C14 | H14 | 120.2° | 120.4° |
| C10 | C9 | C4 | 121.2° | 120.8° |
| C9 | C10 | H13 | 120.0° | 120.5° |
| C9 | C4 | C3 | 107.4° | 109.8° |
| C9 | C4 | S5 | 110.3° | 109.8° |
| C9 | C4 | H10 | 111.0° | 109.8° |
| F21 | C20 | C19 | 118.9° | 120.0° |
| F21 | C20 | C15 | 120.3° | 120.0° |
| C4 | C3 | C2 | 113.3° | 109.0° |
| C3 | C4 | S5 | 110.0° | 107.9° |
| C4 | C3 | H8 | 108.5° | 109.5° |
| C4 | C3 | H9 | 108.5° | 109.5° |
| C3 | C4 | H10 | 110.7° | 109.8° |
| C3 | C2 | C1 | 106.0° | 108.8° |
| C3 | C2 | C15 | 111.0° | 108.9° |
| C3 | C2 | N7 | 111.7° | 112.6° |
| C2 | C3 | H8 | 108.5° | 109.5° |
| C2 | C3 | H9 | 108.5° | 109.6° |
| C4 | S5 | C6 | 108.3° | 99.7° |
| S5 | C4 | H10 | 107.4° | 109.8° |
| C19 | C20 | C15 | 120.8° | 120.0° |
| C20 | C19 | C18 | 119.3° | 119.9° |
| C20 | C19 | H3 | 120.4° | 120.0° |
| C20 | C15 | C2 | 122.2° | 120.0° |
| C20 | C15 | C16 | 118.4° | 120.0° |
| C1 | C2 | C15 | 108.3° | 108.8° |
| C1 | C2 | N7 | 106.2° | 108.9° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C19 | C18 | F22 | 121.2° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C18 | C19 | H3 | 120.3° | 120.0° |
| C15 | C2 | N7 | 113.3° | 108.8° |
| C2 | C15 | C16 | 119.4° | 120.0° |
| C2 | N7 | C6 | 126.4° | 128.7° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C15 | C16 | H2 | 119.5° | 120.0° |
| S5 | C6 | N7 | 121.4° | 124.0° |
| S5 | C6 | N8 | 116.5° | 118.0° |
| N7 | C6 | N8 | 121.6° | 118.1° |
| F22 | C18 | C17 | 118.9° | 120.0° |
| C18 | C17 | C16 | 120.5° | 120.0° |
| C18 | C17 | H1 | 119.7° | 120.0° |
| C6 | N8 | H11 | 120.0° | 120.0° |
| C6 | N8 | H12 | 120.0° | 120.0° |
| C16 | C17 | H1 | 119.8° | 120.0° |
| C17 | C16 | H2 | 119.5° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.7° |
| H11 | N8 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | N11 | H4 | 180.0° | 179.7° |
| N13 | C12 | N11 | C10 | 0.3° | 0.0° |
| C12 | N13 | C14 | C9 | 0.1° | 0.0° |
| C12 | N13 | C14 | H14 | 179.9° | 179.9° |
| N11 | C12 | N13 | C14 | 0.3° | 0.0° |
| C12 | N11 | C10 | C9 | 0.1° | 0.0° |
| C12 | N11 | C10 | H13 | 179.9° | 180.0° |
| N13 | C14 | C9 | H14 | 180.0° | 179.9° |
| N13 | C14 | C9 | C10 | 0.1° | 0.0° |
| N13 | C14 | C9 | C4 | 179.9° | 180.0° |
| C14 | N13 | C12 | H4 | 179.7° | 179.7° |
| N11 | C10 | C9 | C14 | 0.1° | 0.0° |
| N11 | C10 | C9 | H13 | 180.0° | 179.9° |
| N11 | C10 | C9 | C4 | 179.9° | 180.0° |
| C10 | N11 | C12 | H4 | 179.7° | 179.7° |
| C14 | C9 | C10 | C4 | 179.8° | 180.0° |
| C14 | C9 | C4 | C3 | 107.6° | 60.0° |
| C14 | C9 | C4 | S5 | 132.5° | 58.4° |
| C14 | C9 | C4 | H10 | 13.6° | 179.2° |
| C14 | C9 | C10 | H13 | 179.9° | 180.0° |
| C10 | C9 | C4 | C3 | 72.2° | 120.0° |
| C10 | C9 | C4 | S5 | 47.7° | 121.6° |
| C10 | C9 | C4 | H10 | 166.6° | 0.8° |
| C10 | C9 | C14 | H14 | 179.9° | 179.9° |
| C9 | C4 | C3 | S5 | 120.1° | 119.5° |
| C9 | C4 | C3 | H10 | 121.3° | 120.8° |
| C9 | C4 | C3 | C2 | 172.7° | 169.4° |
| C9 | C4 | S5 | H10 | 121.1° | 120.8° |
| C9 | C4 | S5 | C6 | 136.9° | 166.8° |
| C9 | C4 | C3 | H8 | 52.2° | 49.6° |
| C9 | C4 | C3 | H9 | 66.7° | 70.7° |
| C4 | C9 | C10 | H13 | 0.1° | 0.1° |
| C4 | C9 | C14 | H14 | 0.1° | 0.0° |
| F21 | C20 | C19 | C15 | 179.6° | 179.5° |
| F21 | C20 | C19 | C18 | 179.8° | 180.0° |
| F21 | C20 | C15 | C2 | 1.5° | 0.3° |
| F21 | C20 | C15 | C16 | 179.9° | 179.7° |
| F21 | C20 | C19 | H3 | 0.1° | 0.3° |
| C4 | C3 | C2 | H8 | 120.6° | 119.8° |
| C4 | C3 | C2 | H9 | 120.6° | 119.8° |
| C3 | C4 | S5 | H10 | 120.6° | 119.6° |
| C4 | C3 | C2 | C1 | 178.7° | 176.7° |
| C4 | C3 | C2 | C15 | 64.0° | 64.8° |
| C4 | C3 | C2 | N7 | 63.5° | 55.9° |
| C3 | C4 | S5 | C6 | 18.6° | 47.3° |
| C4 | C3 | H8 | H9 | 118.2° | 120.3° |
| C2 | C3 | C4 | S5 | 52.6° | 71.1° |
| C3 | C2 | C15 | C20 | 58.7° | 58.5° |
| C3 | C2 | C1 | C15 | 119.2° | 118.5° |
| C3 | C2 | C1 | N7 | 118.9° | 123.1° |
| C3 | C2 | C15 | N7 | 126.6° | 123.1° |
| C3 | C2 | C15 | C16 | 122.7° | 121.5° |
| C3 | C2 | N7 | C6 | 36.1° | 20.0° |
| C3 | C2 | C1 | H5 | 180.0° | 178.5° |
| C3 | C2 | C1 | H6 | 60.0° | 61.5° |
| C3 | C2 | C1 | H7 | 60.0° | 58.5° |
| C2 | C3 | H8 | H9 | 118.3° | 120.3° |
| C2 | C3 | C4 | H10 | 66.0° | 48.6° |
| C4 | S5 | C6 | N7 | 6.8° | 15.0° |
| C4 | S5 | C6 | N8 | 178.9° | 165.0° |
| S5 | C4 | C3 | H8 | 67.9° | 169.2° |
| S5 | C4 | C3 | H9 | 173.2° | 48.8° |
| C20 | C19 | C18 | H3 | 180.0° | 179.6° |
| C19 | C20 | C15 | C2 | 179.0° | 179.7° |
| C19 | C20 | C15 | C16 | 0.3° | 0.3° |
| C20 | C19 | C18 | F22 | 179.8° | 179.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.5° |
| C20 | C15 | C2 | C1 | 57.2° | 60.0° |
| C15 | C20 | C19 | C18 | 0.3° | 0.6° |
| C20 | C15 | C2 | C16 | 178.6° | 180.0° |
| C20 | C15 | C2 | N7 | 174.7° | 178.5° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C20 | C15 | C16 | H2 | 179.9° | 180.0° |
| C15 | C20 | C19 | H3 | 179.7° | 179.8° |
| C1 | C2 | C15 | N7 | 117.5° | 118.5° |
| C1 | C2 | C15 | C16 | 121.4° | 120.0° |
| C1 | C2 | N7 | C6 | 151.2° | 140.7° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 58.1° | 63.5° |
| C1 | C2 | C3 | H9 | 60.8° | 56.9° |
| C19 | C18 | F22 | C17 | 179.9° | 179.7° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C19 | C18 | C17 | H1 | 179.9° | 179.7° |
| C15 | C2 | N7 | C6 | 90.2° | 100.8° |
| C2 | C15 | C16 | C17 | 178.8° | 180.0° |
| C2 | C15 | C16 | H2 | 1.2° | 0.0° |
| C15 | C2 | C1 | H5 | 60.8° | 60.0° |
| C15 | C2 | C1 | H6 | 179.2° | 180.0° |
| C15 | C2 | C1 | H7 | 59.2° | 60.0° |
| C15 | C2 | C3 | H8 | 175.5° | 55.0° |
| C15 | C2 | C3 | H9 | 56.6° | 175.3° |
| N7 | C2 | C15 | C16 | 3.9° | 1.5° |
| C2 | N7 | C6 | S5 | 1.8° | 1.6° |
| C2 | N7 | C6 | N8 | 169.9° | 178.4° |
| N7 | C2 | C1 | H5 | 61.2° | 58.5° |
| N7 | C2 | C1 | H6 | 58.8° | 61.6° |
| N7 | C2 | C1 | H7 | 178.9° | 178.5° |
| N7 | C2 | C3 | H8 | 57.1° | 175.7° |
| N7 | C2 | C3 | H9 | 176.0° | 63.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H1 | 179.9° | 180.0° |
| S5 | C6 | N7 | N8 | 171.7° | 180.0° |
| C6 | S5 | C4 | H10 | 102.1° | 72.4° |
| S5 | C6 | N8 | H11 | 0.0° | 0.1° |
| S5 | C6 | N8 | H12 | 180.0° | 180.0° |
| N7 | C6 | N8 | H11 | 172.1° | 180.0° |
| N7 | C6 | N8 | H12 | 8.0° | 0.0° |
| F22 | C18 | C17 | C16 | 180.0° | 180.0° |
| F22 | C18 | C17 | H1 | 0.0° | 0.0° |
| F22 | C18 | C19 | H3 | 0.2° | 0.1° |
| C18 | C17 | C16 | H1 | 180.0° | 179.9° |
| C18 | C17 | C16 | H2 | 179.9° | 180.0° |
| C17 | C18 | C19 | H3 | 179.9° | 179.8° |
| C6 | N8 | H11 | H12 | 180.0° | 180.0° |
| H1 | C17 | C16 | H2 | 0.1° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C3 | C4 | H10 | 173.5° | 71.2° |
| H9 | C3 | C4 | H10 | 54.6° | 168.5° |
