A1CQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | sing | 1.41Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.35Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C05 | N09 | sing | 1.36Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.46Å | 1.45Å | |
| C08 | N09 | sing | 1.36Å | 1.32Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.46Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C10 | sing | 1.48Å | 1.54Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| F17 | C14 | sing | 1.40Å | 1.37Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | F15 | sing | 1.40Å | 1.36Å | |
| C14 | F16 | sing | 1.40Å | 1.37Å | |
| C18 | O19 | sing | 1.36Å | 1.40Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| N09 | H10 | sing | 0.97Å | 1.00Å | |
| O19 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 106.3° | 107.4° |
| C06 | C07 | C08 | 106.4° | 107.4° |
| C07 | C06 | H4 | 126.9° | 126.4° |
| C06 | C07 | H5 | 126.8° | 126.3° |
| C06 | C05 | C04 | 125.8° | 125.8° |
| C06 | C05 | N09 | 108.7° | 108.2° |
| C05 | C06 | H4 | 126.8° | 126.3° |
| C07 | C08 | N09 | 108.5° | 108.2° |
| C08 | C07 | H5 | 126.8° | 126.3° |
| C07 | C08 | H6 | 125.8° | 125.9° |
| C04 | C05 | N09 | 125.5° | 125.9° |
| C05 | C04 | N03 | 109.7° | 109.5° |
| C05 | C04 | H2 | 109.4° | 109.5° |
| C05 | C04 | H3 | 109.4° | 109.4° |
| C05 | N09 | C08 | 110.1° | 108.7° |
| C05 | N09 | H10 | 124.9° | 125.6° |
| C04 | N03 | C02 | 126.9° | 120.0° |
| N03 | C04 | H2 | 109.4° | 109.5° |
| N03 | C04 | H3 | 109.4° | 109.5° |
| C04 | N03 | H9 | 116.5° | 120.0° |
| N09 | C08 | H6 | 125.8° | 125.9° |
| C08 | N09 | H10 | 124.9° | 125.7° |
| N03 | C02 | C10 | 128.0° | 120.0° |
| N03 | C02 | O01 | 116.1° | 120.0° |
| C02 | N03 | H9 | 116.5° | 120.0° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.2° |
| C12 | C11 | H7 | 119.6° | 120.0° |
| C11 | C12 | H8 | 120.2° | 119.9° |
| C11 | C10 | C02 | 127.2° | 120.1° |
| C11 | C10 | C20 | 118.3° | 119.8° |
| C10 | C11 | H7 | 119.7° | 120.0° |
| C10 | C02 | O01 | 115.9° | 120.0° |
| C02 | C10 | C20 | 114.6° | 120.1° |
| F17 | C14 | C13 | 110.0° | 109.5° |
| F17 | C14 | F15 | 109.5° | 109.4° |
| F17 | C14 | F16 | 108.7° | 109.5° |
| C12 | C13 | C14 | 121.6° | 119.8° |
| C12 | C13 | C18 | 119.9° | 120.3° |
| C13 | C12 | H8 | 120.2° | 120.0° |
| C10 | C20 | C18 | 121.8° | 119.8° |
| C10 | C20 | H1 | 119.1° | 120.1° |
| C14 | C13 | C18 | 118.5° | 119.9° |
| C13 | C14 | F15 | 111.0° | 109.5° |
| C13 | C14 | F16 | 108.9° | 109.5° |
| C13 | C18 | C20 | 119.7° | 120.0° |
| C13 | C18 | O19 | 120.5° | 120.0° |
| C20 | C18 | O19 | 119.8° | 120.0° |
| C18 | C20 | H1 | 119.0° | 120.1° |
| F15 | C14 | F16 | 108.8° | 109.5° |
| C18 | O19 | H11 | 109.5° | 114.1° |
| H2 | C04 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H4 | 180.0° | 179.9° |
| C06 | C07 | C08 | H5 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C07 | C06 | C05 | N09 | 0.0° | 0.3° |
| C06 | C07 | C08 | N09 | 0.0° | 0.2° |
| C06 | C07 | C08 | H6 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C06 | C05 | C04 | N09 | 179.8° | 179.7° |
| C06 | C05 | C04 | N03 | 166.7° | 94.7° |
| C06 | C05 | N09 | C08 | 0.0° | 0.4° |
| C06 | C05 | C04 | H2 | 73.3° | 25.4° |
| C06 | C05 | C04 | H3 | 46.7° | 145.3° |
| C05 | C06 | C07 | H5 | 179.9° | 179.9° |
| C06 | C05 | N09 | H10 | 180.0° | 179.7° |
| C07 | C08 | N09 | C05 | 0.0° | 0.4° |
| C07 | C08 | N09 | H6 | 180.0° | 179.8° |
| C08 | C07 | C06 | H4 | 180.0° | 179.9° |
| C07 | C08 | N09 | H10 | 179.9° | 179.8° |
| C05 | C04 | N03 | H2 | 120.0° | 120.1° |
| C05 | C04 | N03 | H3 | 120.0° | 119.9° |
| C04 | C05 | N09 | C08 | 179.8° | 179.8° |
| C05 | C04 | N03 | C02 | 156.7° | 179.9° |
| C05 | C04 | H2 | H3 | 119.9° | 119.9° |
| C04 | C05 | C06 | H4 | 0.2° | 0.1° |
| C05 | C04 | N03 | H9 | 23.3° | 0.1° |
| C04 | C05 | N09 | H10 | 0.1° | 0.0° |
| N09 | C05 | C04 | N03 | 13.1° | 85.0° |
| C05 | N09 | C08 | H10 | 180.0° | 179.8° |
| N09 | C05 | C04 | H2 | 106.9° | 154.9° |
| N09 | C05 | C04 | H3 | 133.1° | 35.0° |
| N09 | C05 | C06 | H4 | 180.0° | 179.8° |
| C05 | N09 | C08 | H6 | 179.9° | 179.8° |
| C04 | N03 | C02 | H9 | 180.0° | 180.0° |
| C04 | N03 | C02 | C10 | 0.1° | 180.0° |
| C04 | N03 | C02 | O01 | 179.8° | 0.0° |
| N03 | C04 | H2 | H3 | 119.9° | 120.0° |
| N09 | C08 | C07 | H5 | 179.9° | 179.8° |
| N03 | C02 | C10 | C11 | 13.4° | 0.2° |
| N03 | C02 | C10 | O01 | 179.8° | 179.9° |
| N03 | C02 | C10 | C20 | 167.6° | 180.0° |
| C02 | N03 | C04 | H2 | 36.7° | 60.0° |
| C02 | N03 | C04 | H3 | 83.2° | 60.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C02 | 179.5° | 179.7° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C20 | 0.5° | 0.0° |
| C11 | C12 | C13 | C14 | 179.9° | 179.7° |
| C11 | C12 | C13 | C18 | 0.0° | 0.3° |
| C11 | C10 | C02 | C20 | 179.0° | 179.8° |
| C11 | C10 | C02 | O01 | 166.4° | 179.7° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C20 | C18 | 0.4° | 0.3° |
| C11 | C10 | C20 | H1 | 179.6° | 179.7° |
| C10 | C11 | C12 | H8 | 179.7° | 180.0° |
| C02 | C10 | C20 | C18 | 179.4° | 180.0° |
| C02 | C10 | C20 | H1 | 0.5° | 0.1° |
| C02 | C10 | C11 | H7 | 0.6° | 0.3° |
| C10 | C02 | N03 | H9 | 179.9° | 0.0° |
| O01 | C02 | C10 | C20 | 12.6° | 0.1° |
| O01 | C02 | N03 | H9 | 0.2° | 180.0° |
| F17 | C14 | C13 | C12 | 100.3° | 119.5° |
| F17 | C14 | C13 | F15 | 121.3° | 120.0° |
| F17 | C14 | C13 | F16 | 119.0° | 120.0° |
| F17 | C14 | C13 | C18 | 79.8° | 60.0° |
| F17 | C14 | F15 | F16 | 118.6° | 120.0° |
| C12 | C13 | C14 | C18 | 179.9° | 179.5° |
| C12 | C13 | C18 | C20 | 0.1° | 0.6° |
| C12 | C13 | C14 | F15 | 21.0° | 0.5° |
| C12 | C13 | C14 | F16 | 140.7° | 120.6° |
| C12 | C13 | C18 | O19 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 179.7° | 179.9° |
| C10 | C20 | C18 | C13 | 0.1° | 0.6° |
| C10 | C20 | C18 | H1 | 180.0° | 180.0° |
| C10 | C20 | C18 | O19 | 179.8° | 180.0° |
| C20 | C10 | C11 | H7 | 179.5° | 180.0° |
| C14 | C13 | C18 | C20 | 180.0° | 180.0° |
| C13 | C14 | F15 | F16 | 119.8° | 120.0° |
| C14 | C13 | C18 | O19 | 0.1° | 0.6° |
| C14 | C13 | C12 | H8 | 0.1° | 0.2° |
| C13 | C18 | C20 | O19 | 179.9° | 179.4° |
| C18 | C13 | C14 | F15 | 158.9° | 180.0° |
| C18 | C13 | C14 | F16 | 39.2° | 60.0° |
| C13 | C18 | C20 | H1 | 179.9° | 179.4° |
| C18 | C13 | C12 | H8 | 180.0° | 179.7° |
| C13 | C18 | O19 | H11 | 180.0° | 89.9° |
| C20 | C18 | O19 | H11 | 0.1° | 89.5° |
| O19 | C18 | C20 | H1 | 0.2° | 0.0° |
| H2 | C04 | N03 | H9 | 143.3° | 120.0° |
| H3 | C04 | N03 | H9 | 96.8° | 120.0° |
| H4 | C06 | C07 | H5 | 0.1° | 0.0° |
| H5 | C07 | C08 | H6 | 0.1° | 0.0° |
| H6 | C08 | N09 | H10 | 0.1° | 0.0° |
| H7 | C11 | C12 | H8 | 0.3° | 0.0° |
