A1CUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.49Å | 1.51Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| N1 | C5 | sing | 1.49Å | 1.51Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C2 | C8 | sing | 1.54Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O1 | doub | 1.21Å | 1.25Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | F1 | sing | 1.35Å | 1.36Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 113.8° | 111.0° |
| C1 | N1 | C5 | 113.6° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | C3 | 102.4° | 104.2° |
| C2 | N1 | C5 | 100.0° | 103.4° |
| N1 | C2 | C8 | 107.0° | 107.3° |
| N1 | C2 | H5 | 110.1° | 112.7° |
| C2 | C3 | C4 | 105.0° | 104.9° |
| C3 | C2 | C8 | 116.9° | 107.8° |
| C3 | C2 | H5 | 110.0° | 112.2° |
| C2 | C3 | H6 | 110.6° | 110.4° |
| C2 | C3 | H7 | 110.6° | 110.4° |
| C3 | C4 | C5 | 104.3° | 104.8° |
| C4 | C3 | H6 | 110.6° | 110.3° |
| C4 | C3 | H7 | 110.6° | 110.4° |
| C3 | C4 | H8 | 110.8° | 110.4° |
| C3 | C4 | H9 | 110.7° | 110.3° |
| C4 | C5 | N1 | 101.7° | 104.2° |
| C4 | C5 | C6 | 116.8° | 107.8° |
| C5 | C4 | H8 | 110.7° | 110.4° |
| C5 | C4 | H9 | 110.8° | 110.3° |
| C4 | C5 | H10 | 110.2° | 112.2° |
| N1 | C5 | C6 | 107.2° | 107.2° |
| N1 | C5 | H10 | 110.3° | 112.7° |
| C5 | C6 | C7 | 116.8° | 108.9° |
| C6 | C5 | H10 | 110.2° | 112.2° |
| C5 | C6 | H11 | 107.6° | 109.5° |
| C5 | C6 | H12 | 107.6° | 109.5° |
| C6 | C7 | C8 | 110.9° | 109.7° |
| C6 | C7 | N2 | 109.3° | 109.4° |
| C7 | C6 | H11 | 107.6° | 109.6° |
| C7 | C6 | H12 | 107.6° | 109.6° |
| C6 | C7 | H13 | 108.4° | 109.4° |
| C7 | C8 | C2 | 114.5° | 108.9° |
| C8 | C7 | N2 | 110.4° | 109.4° |
| C8 | C7 | H13 | 108.4° | 109.5° |
| C7 | C8 | H14 | 108.2° | 109.6° |
| C7 | C8 | H15 | 108.2° | 109.6° |
| C8 | C2 | H5 | 110.1° | 112.1° |
| C2 | C8 | H14 | 108.2° | 109.5° |
| C2 | C8 | H15 | 108.2° | 109.6° |
| C7 | N2 | C9 | 125.9° | 120.0° |
| N2 | C7 | H13 | 109.3° | 109.4° |
| C7 | N2 | H16 | 117.0° | 120.0° |
| N2 | C9 | O1 | 121.7° | 120.0° |
| N2 | C9 | C10 | 116.5° | 120.0° |
| C9 | N2 | H16 | 117.1° | 120.0° |
| O1 | C9 | C10 | 121.8° | 120.0° |
| C9 | C10 | C11 | 114.1° | 109.5° |
| C9 | C10 | H17 | 108.3° | 109.5° |
| C9 | C10 | H18 | 108.3° | 109.5° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C10 | C11 | C16 | 122.0° | 120.0° |
| C11 | C10 | H17 | 108.3° | 109.5° |
| C11 | C10 | H18 | 108.3° | 109.5° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| C12 | C11 | C16 | 116.7° | 120.0° |
| C11 | C12 | H19 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H20 | 120.0° | 120.0° |
| C13 | C12 | H19 | 119.4° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | H20 | 120.0° | 120.0° |
| C13 | C14 | H21 | 119.8° | 120.0° |
| C14 | C15 | C16 | 118.5° | 120.0° |
| C15 | C14 | H21 | 119.9° | 120.0° |
| C14 | C15 | H22 | 120.7° | 120.0° |
| C15 | C16 | C11 | 123.3° | 119.9° |
| C15 | C16 | F1 | 118.4° | 120.1° |
| C16 | C15 | H22 | 120.8° | 120.0° |
| C11 | C16 | F1 | 118.2° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 110.4° |
| H8 | C4 | H9 | 109.5° | 110.5° |
| H11 | C6 | H12 | 109.4° | 109.6° |
| H14 | C8 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C5 | 121.5° | 119.1° |
| C1 | N1 | C2 | C3 | 74.1° | 77.5° |
| C1 | N1 | C5 | C4 | 71.3° | 77.5° |
| C1 | N1 | C5 | C6 | 165.5° | 168.4° |
| C1 | N1 | C2 | C8 | 162.4° | 168.3° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 42.8° | 44.4° |
| C1 | N1 | C5 | H10 | 45.5° | 44.5° |
| N1 | C2 | C3 | C8 | 116.5° | 113.8° |
| N1 | C2 | C3 | H5 | 117.1° | 122.3° |
| N1 | C2 | C3 | C4 | 26.4° | 25.3° |
| C2 | N1 | C5 | C4 | 50.3° | 41.6° |
| C2 | N1 | C5 | C6 | 72.9° | 72.5° |
| N1 | C2 | C8 | C7 | 59.9° | 64.1° |
| N1 | C2 | C8 | H5 | 119.7° | 124.3° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 179.9° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C3 | H6 | 145.7° | 144.0° |
| N1 | C2 | C3 | H7 | 92.9° | 93.7° |
| C2 | N1 | C5 | H10 | 167.1° | 163.6° |
| N1 | C2 | C8 | H14 | 179.3° | 55.7° |
| N1 | C2 | C8 | H15 | 60.8° | 176.1° |
| C2 | C3 | C4 | H6 | 119.3° | 118.8° |
| C2 | C3 | C4 | H7 | 119.3° | 119.0° |
| C2 | C3 | C4 | C5 | 4.4° | 0.1° |
| C3 | C2 | N1 | C5 | 47.4° | 41.6° |
| C3 | C2 | C8 | C7 | 54.1° | 47.6° |
| C3 | C2 | C8 | H5 | 126.3° | 124.0° |
| C2 | C3 | H6 | H7 | 122.1° | 122.3° |
| C2 | C3 | C4 | H8 | 123.6° | 118.8° |
| C2 | C3 | C4 | H9 | 114.7° | 118.8° |
| C3 | C2 | C8 | H14 | 66.7° | 167.4° |
| C3 | C2 | C8 | H15 | 174.8° | 72.2° |
| C3 | C4 | C5 | H8 | 119.2° | 118.9° |
| C3 | C4 | C5 | H9 | 119.2° | 118.8° |
| C3 | C4 | C5 | N1 | 33.6° | 25.1° |
| C3 | C4 | C5 | C6 | 82.7° | 88.6° |
| C4 | C3 | C2 | C8 | 90.1° | 88.5° |
| C4 | C3 | C2 | H5 | 143.5° | 147.5° |
| C4 | C3 | H6 | H7 | 122.1° | 122.3° |
| C3 | C4 | H8 | H9 | 122.4° | 122.3° |
| C3 | C4 | C5 | H10 | 150.6° | 147.4° |
| C4 | C5 | N1 | C6 | 123.2° | 114.1° |
| C4 | C5 | N1 | H10 | 116.9° | 122.0° |
| C4 | C5 | C6 | H10 | 126.7° | 124.0° |
| C4 | C5 | C6 | C7 | 58.2° | 47.6° |
| C5 | C4 | C3 | H6 | 114.9° | 118.9° |
| C5 | C4 | C3 | H7 | 123.7° | 118.9° |
| C5 | C4 | H8 | H9 | 122.4° | 122.3° |
| C4 | C5 | C6 | H11 | 62.9° | 72.2° |
| C4 | C5 | C6 | H12 | 179.2° | 167.5° |
| N1 | C5 | C6 | H10 | 120.0° | 124.3° |
| N1 | C5 | C6 | C7 | 55.1° | 64.1° |
| C5 | N1 | C2 | C8 | 76.1° | 72.6° |
| C5 | N1 | C1 | H1 | 66.5° | 174.4° |
| C5 | N1 | C1 | H2 | 53.5° | 65.5° |
| C5 | N1 | C1 | H3 | 173.6° | 54.4° |
| C5 | N1 | C2 | H5 | 164.3° | 163.5° |
| N1 | C5 | C4 | H8 | 152.8° | 144.0° |
| N1 | C5 | C4 | H9 | 85.5° | 93.6° |
| N1 | C5 | C6 | H11 | 176.2° | 176.1° |
| N1 | C5 | C6 | H12 | 66.0° | 55.8° |
| C5 | C6 | C7 | H11 | 121.1° | 119.8° |
| C5 | C6 | C7 | H12 | 121.1° | 119.8° |
| C5 | C6 | C7 | C8 | 34.3° | 54.1° |
| C5 | C6 | C7 | N2 | 156.3° | 174.1° |
| C6 | C5 | C4 | H8 | 36.5° | 30.3° |
| C6 | C5 | C4 | H9 | 158.1° | 152.7° |
| C5 | C6 | H11 | H12 | 116.7° | 120.2° |
| C5 | C6 | C7 | H13 | 84.6° | 66.1° |
| C6 | C7 | C8 | N2 | 121.3° | 120.0° |
| C6 | C7 | C8 | H13 | 119.0° | 120.1° |
| C6 | C7 | C8 | C2 | 36.2° | 54.0° |
| C6 | C7 | N2 | H13 | 118.6° | 119.9° |
| C6 | C7 | N2 | C9 | 103.1° | 155.0° |
| C7 | C6 | C5 | H10 | 175.1° | 171.6° |
| C7 | C6 | H11 | H12 | 116.7° | 120.4° |
| C6 | C7 | C8 | H14 | 156.9° | 65.7° |
| C6 | C7 | C8 | H15 | 84.5° | 173.9° |
| C6 | C7 | N2 | H16 | 76.9° | 25.0° |
| C7 | C8 | C2 | H14 | 120.7° | 119.8° |
| C7 | C8 | C2 | H15 | 120.7° | 119.8° |
| C8 | C7 | N2 | H13 | 119.2° | 119.9° |
| C8 | C7 | N2 | C9 | 134.6° | 84.7° |
| C7 | C8 | C2 | H5 | 179.6° | 171.6° |
| C8 | C7 | C6 | H11 | 155.4° | 173.8° |
| C8 | C7 | C6 | H12 | 86.7° | 65.8° |
| C7 | C8 | H14 | H15 | 117.7° | 120.3° |
| C8 | C7 | N2 | H16 | 45.4° | 95.3° |
| C2 | C8 | C7 | N2 | 157.6° | 174.1° |
| C8 | C2 | C3 | H6 | 29.2° | 30.2° |
| C8 | C2 | C3 | H7 | 150.6° | 152.5° |
| C2 | C8 | C7 | H13 | 82.7° | 66.1° |
| C2 | C8 | H14 | H15 | 117.7° | 120.4° |
| C7 | N2 | C9 | H16 | 180.0° | 180.0° |
| C7 | N2 | C9 | O1 | 168.8° | 0.0° |
| C7 | N2 | C9 | C10 | 12.8° | 180.0° |
| N2 | C7 | C6 | H11 | 82.6° | 66.1° |
| N2 | C7 | C6 | H12 | 35.2° | 54.3° |
| N2 | C7 | C8 | H14 | 81.7° | 54.3° |
| N2 | C7 | C8 | H15 | 36.8° | 66.1° |
| N2 | C9 | O1 | C10 | 178.3° | 180.0° |
| N2 | C9 | C10 | C11 | 90.5° | 180.0° |
| N2 | C9 | C10 | H17 | 30.2° | 60.0° |
| N2 | C9 | C10 | H18 | 148.8° | 60.0° |
| C9 | N2 | C7 | H13 | 15.4° | 35.1° |
| O1 | C9 | C10 | C11 | 87.9° | 0.0° |
| O1 | C9 | C10 | H17 | 151.4° | 120.0° |
| O1 | C9 | C10 | H18 | 32.8° | 120.0° |
| O1 | C9 | N2 | H16 | 11.2° | 180.0° |
| C9 | C10 | C11 | H17 | 120.7° | 120.0° |
| C9 | C10 | C11 | H18 | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 68.2° | 100.0° |
| C9 | C10 | C11 | C16 | 112.8° | 80.0° |
| C9 | C10 | H17 | H18 | 117.9° | 120.0° |
| C10 | C9 | N2 | H16 | 167.2° | 0.0° |
| C10 | C11 | C12 | C16 | 179.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C16 | C15 | 179.6° | 179.7° |
| C10 | C11 | C16 | F1 | 0.6° | 0.0° |
| C11 | C10 | H17 | H18 | 117.9° | 120.0° |
| C10 | C11 | C12 | H19 | 0.3° | 0.0° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C11 | C16 | C15 | 0.6° | 0.3° |
| C12 | C11 | C16 | F1 | 179.6° | 180.0° |
| C11 | C12 | C13 | H20 | 179.5° | 179.9° |
| C12 | C11 | C10 | H17 | 52.5° | 140.0° |
| C12 | C11 | C10 | H18 | 171.1° | 20.0° |
| C12 | C13 | C14 | H20 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | C16 | 0.8° | 0.0° |
| C12 | C13 | C14 | H21 | 180.0° | 179.7° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H19 | 179.5° | 179.7° |
| C13 | C14 | C15 | H22 | 179.9° | 180.0° |
| C14 | C15 | C16 | H22 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.3° |
| C14 | C15 | C16 | F1 | 180.0° | 180.0° |
| C15 | C14 | C13 | H20 | 179.9° | 179.9° |
| C15 | C16 | C11 | F1 | 179.7° | 179.7° |
| C16 | C15 | C14 | H21 | 179.9° | 180.0° |
| C16 | C11 | C10 | H17 | 126.5° | 40.0° |
| C16 | C11 | C10 | H18 | 7.9° | 160.0° |
| C16 | C11 | C12 | H19 | 179.3° | 180.0° |
| C11 | C16 | C15 | H22 | 179.8° | 179.7° |
| F1 | C16 | C15 | H22 | 0.1° | 0.0° |
| H20 | C13 | C14 | H21 | 0.1° | 0.1° |
| H20 | C13 | C12 | H19 | 0.5° | 0.1° |
| H21 | C14 | C15 | H22 | 0.1° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C3 | H6 | 97.2° | 93.7° |
| H5 | C2 | C3 | H7 | 24.2° | 28.6° |
| H5 | C2 | C8 | H14 | 59.7° | 68.6° |
| H5 | C2 | C8 | H15 | 58.8° | 51.8° |
| H6 | C3 | C4 | H8 | 4.3° | 0.0° |
| H6 | C3 | C4 | H9 | 126.0° | 122.4° |
| H7 | C3 | C4 | H8 | 117.2° | 122.3° |
| H7 | C3 | C4 | H9 | 4.5° | 0.1° |
| H8 | C4 | C5 | H10 | 90.3° | 93.7° |
| H9 | C4 | C5 | H10 | 31.4° | 28.7° |
| H10 | C5 | C6 | H11 | 63.8° | 51.8° |
| H10 | C5 | C6 | H12 | 54.1° | 68.5° |
| H11 | C6 | C7 | H13 | 36.5° | 53.7° |
| H12 | C6 | C7 | H13 | 154.3° | 174.1° |
| H13 | C7 | C8 | H14 | 38.0° | 174.1° |
| H13 | C7 | C8 | H15 | 156.5° | 53.8° |
| H13 | C7 | N2 | H16 | 164.6° | 144.8° |
