6WE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | O5 | sing | 1.21Å | 1.41Å | Aromatic |
| N6 | C2 | doub | 1.30Å | 1.35Å | Aromatic |
| O5 | C4 | sing | 1.34Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.52Å | |
| F22 | C21 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C8 | S13 | sing | 1.81Å | 1.80Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C16 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | sing | 1.45Å | 1.47Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| S13 | C12 | sing | 1.76Å | 1.76Å | |
| N11 | C12 | doub | 1.28Å | 1.29Å | |
| C19 | F23 | sing | 1.35Å | 1.34Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N14 | sing | 1.38Å | 1.34Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | H1 | sing | 0.97Å | 1.00Å | |
| N14 | H2 | sing | 0.97Å | 1.00Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | N6 | C2 | 107.8° | 111.6° |
| N6 | O5 | C4 | 109.2° | 111.6° |
| N6 | C2 | C1 | 124.4° | 126.8° |
| N6 | C2 | C3 | 107.0° | 106.4° |
| O5 | C4 | C7 | 124.9° | 126.8° |
| O5 | C4 | C3 | 108.9° | 106.4° |
| C1 | C2 | C3 | 128.6° | 126.8° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C3 | C4 | 107.0° | 104.0° |
| C2 | C3 | C8 | 128.7° | 128.0° |
| C7 | C4 | C3 | 126.1° | 126.8° |
| C4 | C7 | H12 | 109.5° | 109.5° |
| C4 | C7 | H13 | 109.4° | 109.5° |
| C4 | C7 | H14 | 109.5° | 109.5° |
| C4 | C3 | C8 | 124.3° | 128.0° |
| C3 | C8 | C9 | 111.1° | 109.8° |
| C3 | C8 | S13 | 110.4° | 109.8° |
| C3 | C8 | H15 | 109.7° | 109.7° |
| F22 | C21 | C20 | 117.8° | 120.0° |
| F22 | C21 | C16 | 121.9° | 120.1° |
| C8 | C9 | C10 | 112.4° | 109.1° |
| C9 | C8 | S13 | 109.4° | 107.9° |
| C9 | C8 | H15 | 109.5° | 109.8° |
| C8 | C9 | H16 | 108.7° | 109.5° |
| C8 | C9 | H17 | 108.7° | 109.5° |
| C9 | C10 | C15 | 107.2° | 108.8° |
| C9 | C10 | C16 | 111.6° | 108.9° |
| C9 | C10 | N11 | 111.1° | 112.7° |
| C10 | C9 | H16 | 108.8° | 109.4° |
| C10 | C9 | H17 | 108.8° | 109.6° |
| C8 | S13 | C12 | 106.5° | 99.7° |
| S13 | C8 | H15 | 106.6° | 109.8° |
| C20 | C21 | C16 | 120.3° | 120.0° |
| C21 | C20 | C19 | 120.9° | 119.9° |
| C21 | C20 | H8 | 119.6° | 120.0° |
| C21 | C16 | C10 | 122.4° | 120.0° |
| C21 | C16 | C17 | 117.7° | 120.0° |
| C15 | C10 | C16 | 109.3° | 108.8° |
| C15 | C10 | N11 | 105.7° | 108.9° |
| C10 | C15 | H5 | 109.5° | 109.5° |
| C10 | C15 | H6 | 109.4° | 109.5° |
| C10 | C15 | H7 | 109.5° | 109.5° |
| C16 | C10 | N11 | 111.7° | 108.6° |
| C10 | C16 | C17 | 119.9° | 120.0° |
| C10 | N11 | C12 | 126.7° | 128.6° |
| C20 | C19 | F23 | 121.2° | 120.0° |
| C20 | C19 | C18 | 119.5° | 120.0° |
| C19 | C20 | H8 | 119.6° | 120.1° |
| C16 | C17 | C18 | 122.2° | 120.1° |
| C16 | C17 | H4 | 118.9° | 120.0° |
| S13 | C12 | N11 | 122.4° | 124.0° |
| S13 | C12 | N14 | 118.3° | 118.0° |
| N11 | C12 | N14 | 118.8° | 118.0° |
| F23 | C19 | C18 | 119.3° | 120.0° |
| C19 | C18 | C17 | 119.4° | 120.0° |
| C19 | C18 | H3 | 120.3° | 120.0° |
| C12 | N14 | H1 | 120.0° | 120.0° |
| C12 | N14 | H2 | 120.0° | 120.0° |
| C17 | C18 | H3 | 120.3° | 120.0° |
| C18 | C17 | H4 | 118.9° | 119.9° |
| H1 | N14 | H2 | 120.0° | 120.0° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H7 | 109.4° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.4° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | N6 | C2 | C1 | 179.9° | 179.8° |
| O5 | N6 | C2 | C3 | 0.1° | 0.4° |
| N6 | O5 | C4 | C7 | 179.9° | 179.7° |
| N6 | O5 | C4 | C3 | 0.1° | 0.3° |
| C2 | N6 | O5 | C4 | 0.1° | 0.5° |
| N6 | C2 | C1 | C3 | 179.8° | 179.7° |
| N6 | C2 | C3 | C4 | 0.0° | 0.2° |
| N6 | C2 | C3 | C8 | 179.9° | 179.8° |
| N6 | C2 | C1 | H9 | 0.0° | 90.3° |
| N6 | C2 | C1 | H10 | 120.0° | 29.6° |
| N6 | C2 | C1 | H11 | 120.0° | 149.7° |
| O5 | C4 | C3 | C2 | 0.1° | 0.0° |
| O5 | C4 | C7 | C3 | 179.9° | 180.0° |
| O5 | C4 | C3 | C8 | 180.0° | 180.0° |
| O5 | C4 | C7 | H12 | 0.0° | 90.0° |
| O5 | C4 | C7 | H13 | 120.0° | 30.0° |
| O5 | C4 | C7 | H14 | 120.0° | 150.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C8 | 0.1° | 0.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.1° |
| C2 | C3 | C4 | C7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C8 | 179.9° | 180.0° |
| C2 | C3 | C8 | C9 | 61.2° | 103.4° |
| C2 | C3 | C8 | S13 | 60.5° | 15.1° |
| C3 | C2 | C1 | H9 | 179.8° | 90.0° |
| C3 | C2 | C1 | H10 | 59.8° | 150.1° |
| C3 | C2 | C1 | H11 | 60.2° | 30.0° |
| C2 | C3 | C8 | H15 | 177.6° | 135.8° |
| C7 | C4 | C3 | C8 | 0.1° | 0.0° |
| C4 | C7 | H12 | H13 | 120.0° | 120.0° |
| C4 | C7 | H12 | H14 | 120.0° | 120.0° |
| C4 | C7 | H13 | H14 | 120.0° | 120.0° |
| C4 | C3 | C8 | C9 | 118.7° | 76.6° |
| C4 | C3 | C8 | S13 | 119.7° | 165.0° |
| C3 | C4 | C7 | H12 | 179.9° | 90.0° |
| C3 | C4 | C7 | H13 | 59.9° | 150.0° |
| C3 | C4 | C7 | H14 | 60.1° | 30.0° |
| C4 | C3 | C8 | H15 | 2.5° | 44.2° |
| C3 | C8 | C9 | S13 | 122.2° | 119.6° |
| C3 | C8 | C9 | H15 | 121.3° | 120.7° |
| C3 | C8 | C9 | C10 | 179.1° | 169.5° |
| C3 | C8 | S13 | H15 | 119.1° | 120.7° |
| C3 | C8 | S13 | C12 | 147.1° | 166.9° |
| C3 | C8 | C9 | H16 | 60.4° | 70.8° |
| C3 | C8 | C9 | H17 | 58.7° | 49.5° |
| F22 | C21 | C20 | C16 | 180.0° | 179.7° |
| F22 | C21 | C16 | C10 | 0.3° | 0.0° |
| F22 | C21 | C20 | C19 | 180.0° | 180.0° |
| F22 | C21 | C16 | C17 | 179.8° | 180.0° |
| F22 | C21 | C20 | H8 | 0.1° | 0.1° |
| C8 | C9 | C10 | H16 | 120.4° | 119.8° |
| C8 | C9 | C10 | H17 | 120.4° | 120.0° |
| C9 | C8 | S13 | H15 | 118.3° | 119.7° |
| C8 | C9 | C10 | C15 | 178.9° | 176.7° |
| C8 | C9 | C10 | C16 | 61.5° | 64.9° |
| C8 | C9 | C10 | N11 | 63.9° | 55.7° |
| C9 | C8 | S13 | C12 | 24.5° | 47.3° |
| C8 | C9 | H16 | H17 | 118.7° | 120.2° |
| C10 | C9 | C8 | S13 | 58.6° | 70.8° |
| C9 | C10 | C16 | C21 | 56.2° | 58.5° |
| C9 | C10 | C15 | C16 | 121.1° | 118.5° |
| C9 | C10 | C15 | N11 | 118.6° | 123.3° |
| C9 | C10 | C16 | N11 | 125.0° | 123.1° |
| C9 | C10 | C16 | C17 | 123.2° | 121.6° |
| C9 | C10 | N11 | C12 | 31.6° | 19.9° |
| C9 | C10 | C15 | H5 | 180.0° | 60.0° |
| C9 | C10 | C15 | H6 | 60.0° | 180.0° |
| C9 | C10 | C15 | H7 | 60.0° | 60.0° |
| C10 | C9 | C8 | H15 | 57.8° | 48.8° |
| C10 | C9 | H16 | H17 | 118.7° | 120.2° |
| C8 | S13 | C12 | N11 | 4.8° | 15.2° |
| C8 | S13 | C12 | N14 | 176.8° | 165.0° |
| S13 | C8 | C9 | H16 | 61.8° | 48.8° |
| S13 | C8 | C9 | H17 | 179.1° | 169.1° |
| C20 | C21 | C16 | C10 | 179.7° | 179.7° |
| C21 | C20 | C19 | H8 | 180.0° | 179.9° |
| C20 | C21 | C16 | C17 | 0.2° | 0.3° |
| C21 | C20 | C19 | F23 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C21 | C16 | C10 | C15 | 62.2° | 60.0° |
| C21 | C16 | C10 | C17 | 179.5° | 180.0° |
| C21 | C16 | C10 | N11 | 178.7° | 178.4° |
| C16 | C21 | C20 | C19 | 0.0° | 0.2° |
| C21 | C16 | C17 | C18 | 0.2° | 0.1° |
| C21 | C16 | C17 | H4 | 179.8° | 180.0° |
| C16 | C21 | C20 | H8 | 180.0° | 179.7° |
| C15 | C10 | C16 | N11 | 116.6° | 118.5° |
| C15 | C10 | C16 | C17 | 118.4° | 120.0° |
| C15 | C10 | N11 | C12 | 147.5° | 140.8° |
| C10 | C15 | H5 | H6 | 120.0° | 120.0° |
| C10 | C15 | H5 | H7 | 120.0° | 120.0° |
| C10 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | C10 | C9 | H16 | 58.5° | 56.9° |
| C15 | C10 | C9 | H17 | 60.6° | 63.4° |
| C16 | C10 | N11 | C12 | 93.8° | 100.8° |
| C10 | C16 | C17 | C18 | 179.7° | 180.0° |
| C10 | C16 | C17 | H4 | 0.3° | 0.0° |
| C16 | C10 | C15 | H5 | 58.9° | 58.5° |
| C16 | C10 | C15 | H6 | 178.9° | 61.5° |
| C16 | C10 | C15 | H7 | 61.1° | 178.5° |
| C16 | C10 | C9 | H16 | 178.1° | 175.3° |
| C16 | C10 | C9 | H17 | 59.0° | 55.1° |
| N11 | C10 | C16 | C17 | 1.8° | 1.5° |
| C10 | N11 | C12 | S13 | 1.5° | 1.8° |
| C10 | N11 | C12 | N14 | 173.6° | 178.4° |
| N11 | C10 | C15 | H5 | 61.4° | 176.7° |
| N11 | C10 | C15 | H6 | 58.6° | 56.7° |
| N11 | C10 | C15 | H7 | 178.6° | 63.3° |
| N11 | C10 | C9 | H16 | 56.5° | 64.1° |
| N11 | C10 | C9 | H17 | 175.7° | 175.7° |
| C20 | C19 | F23 | C18 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.3° |
| C20 | C19 | C18 | H3 | 179.8° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| S13 | C12 | N11 | N14 | 172.0° | 179.8° |
| S13 | C12 | N14 | H1 | 0.0° | 179.7° |
| S13 | C12 | N14 | H2 | 180.0° | 0.4° |
| C12 | S13 | C8 | H15 | 93.8° | 72.4° |
| N11 | C12 | N14 | H1 | 172.4° | 0.1° |
| N11 | C12 | N14 | H2 | 7.7° | 179.8° |
| F23 | C19 | C18 | C17 | 179.9° | 179.7° |
| F23 | C19 | C18 | H3 | 0.1° | 0.0° |
| F23 | C19 | C20 | H8 | 0.1° | 0.1° |
| C19 | C18 | C17 | H3 | 180.0° | 179.8° |
| C19 | C18 | C17 | H4 | 180.0° | 179.7° |
| C18 | C19 | C20 | H8 | 179.8° | 180.0° |
| C12 | N14 | H1 | H2 | 180.0° | 179.9° |
| H3 | C18 | C17 | H4 | 0.0° | 0.1° |
| H5 | C15 | H6 | H7 | 120.0° | 119.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| H15 | C8 | C9 | H16 | 178.2° | 168.5° |
| H15 | C8 | C9 | H17 | 62.6° | 71.2° |
