A1C91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C8 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | F1 | sing | 1.35Å | 1.37Å | |
| C15 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C11 | sing | 1.54Å | 1.56Å | |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | 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 | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 114.3° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C1 | N1 | H4 | 108.3° | 111.0° |
| N1 | C2 | C3 | 111.3° | 109.5° |
| N1 | C2 | C6 | 111.3° | 109.4° |
| N1 | C2 | H5 | 108.5° | 109.5° |
| C2 | N1 | H4 | 108.3° | 111.0° |
| C2 | C3 | C4 | 110.5° | 109.3° |
| C3 | C2 | C6 | 109.2° | 109.6° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C3 | C4 | N2 | 110.3° | 108.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C3 | C4 | H8 | 109.3° | 109.6° |
| C3 | C4 | H9 | 109.3° | 109.6° |
| C4 | N2 | C5 | 112.4° | 118.8° |
| C4 | N2 | C7 | 123.3° | 120.6° |
| N2 | C4 | H8 | 109.2° | 109.6° |
| N2 | C4 | H9 | 109.3° | 109.6° |
| N2 | C5 | C6 | 111.5° | 108.8° |
| C5 | N2 | C7 | 124.2° | 120.6° |
| N2 | C5 | H10 | 109.0° | 109.6° |
| N2 | C5 | H11 | 109.0° | 109.7° |
| C5 | C6 | C2 | 110.5° | 109.3° |
| C6 | C5 | H10 | 109.0° | 109.6° |
| C6 | C5 | H11 | 109.0° | 109.6° |
| C5 | C6 | H12 | 109.2° | 109.5° |
| C5 | C6 | H13 | 109.3° | 109.4° |
| N2 | C7 | O1 | 119.8° | 120.0° |
| N2 | C7 | C8 | 121.0° | 120.0° |
| O1 | C7 | C8 | 119.2° | 120.0° |
| C7 | C8 | C9 | 115.4° | 113.6° |
| C7 | C8 | C12 | 109.9° | 112.9° |
| C7 | C8 | C11 | 113.1° | 113.6° |
| C8 | C9 | C10 | 89.1° | 87.1° |
| C9 | C8 | C12 | 118.1° | 113.6° |
| C9 | C8 | C11 | 86.7° | 87.1° |
| C8 | C9 | H14 | 114.3° | 113.6° |
| C8 | C9 | H15 | 114.3° | 113.6° |
| C9 | C10 | C11 | 88.1° | 87.1° |
| C9 | C10 | H16 | 114.5° | 113.6° |
| C9 | C10 | H17 | 114.5° | 113.7° |
| C10 | C9 | H14 | 114.3° | 113.6° |
| C10 | C9 | H15 | 114.3° | 113.6° |
| C10 | C11 | C8 | 89.4° | 87.1° |
| C11 | C10 | H16 | 114.5° | 113.6° |
| C11 | C10 | H17 | 114.5° | 113.6° |
| C10 | C11 | H18 | 114.2° | 113.6° |
| C10 | C11 | H19 | 114.2° | 113.6° |
| C8 | C12 | C13 | 122.1° | 119.9° |
| C12 | C8 | C11 | 112.0° | 113.7° |
| C8 | C12 | C17 | 120.7° | 120.0° |
| C12 | C13 | C14 | 121.8° | 120.0° |
| C13 | C12 | C17 | 116.9° | 120.1° |
| C12 | C13 | H20 | 119.1° | 120.0° |
| C13 | C14 | C15 | 118.9° | 119.9° |
| C14 | C13 | H20 | 119.1° | 119.9° |
| C13 | C14 | H21 | 120.5° | 120.1° |
| C14 | C15 | F1 | 119.1° | 120.0° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C15 | C14 | H21 | 120.6° | 120.0° |
| F1 | C15 | C16 | 119.0° | 120.0° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C15 | C16 | H22 | 120.6° | 120.0° |
| C16 | C17 | C12 | 121.8° | 120.0° |
| C17 | C16 | H22 | 120.7° | 120.0° |
| C16 | C17 | H23 | 119.1° | 120.0° |
| C6 | C2 | H5 | 108.2° | 109.5° |
| C2 | C6 | H12 | 109.2° | 109.5° |
| C2 | C6 | H13 | 109.2° | 109.5° |
| C8 | C11 | H18 | 114.2° | 113.6° |
| C8 | C11 | H19 | 114.2° | 113.7° |
| C12 | C17 | H23 | 119.1° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 112.9° |
| H18 | C11 | H19 | 109.5° | 112.9° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.7° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 120.7° | 123.9° |
| C1 | N1 | C2 | C3 | 68.5° | 155.0° |
| C1 | N1 | C2 | C6 | 169.4° | 85.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.1° |
| N1 | C1 | H1 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 50.5° | 35.0° |
| N1 | C2 | C3 | C6 | 123.3° | 120.0° |
| N1 | C2 | C3 | H5 | 119.2° | 120.0° |
| N1 | C2 | C3 | C4 | 179.0° | 178.7° |
| N1 | C2 | C6 | C5 | 179.2° | 178.6° |
| N1 | C2 | C6 | H5 | 119.1° | 119.9° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.1° |
| N1 | C2 | C3 | H6 | 58.9° | 58.7° |
| N1 | C2 | C3 | H7 | 60.8° | 61.4° |
| N1 | C2 | C6 | H12 | 60.7° | 61.4° |
| N1 | C2 | C6 | H13 | 59.0° | 58.7° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H7 | 120.1° | 119.9° |
| C2 | C3 | C4 | N2 | 58.3° | 54.6° |
| C3 | C2 | C6 | C5 | 55.9° | 61.4° |
| C3 | C2 | C6 | H5 | 117.6° | 120.1° |
| C2 | C3 | H6 | H7 | 119.5° | 120.1° |
| C2 | C3 | C4 | H8 | 61.8° | 65.2° |
| C2 | C3 | C4 | H9 | 178.4° | 174.4° |
| C3 | C2 | C6 | H12 | 176.1° | 58.6° |
| C3 | C2 | C6 | H13 | 64.3° | 178.7° |
| C3 | C2 | N1 | H4 | 52.2° | 31.1° |
| C3 | C4 | N2 | H8 | 120.1° | 119.8° |
| C3 | C4 | N2 | H9 | 120.1° | 119.7° |
| C3 | C4 | N2 | C5 | 57.4° | 53.6° |
| C3 | C4 | N2 | C7 | 126.5° | 126.5° |
| C4 | C3 | C2 | C6 | 57.7° | 61.4° |
| C4 | C3 | C2 | H5 | 59.9° | 58.7° |
| C4 | C3 | H6 | H7 | 119.6° | 120.1° |
| C3 | C4 | H8 | H9 | 119.6° | 120.4° |
| C4 | N2 | C5 | C7 | 176.1° | 179.9° |
| C4 | N2 | C5 | C6 | 56.3° | 53.6° |
| C4 | N2 | C7 | O1 | 6.4° | 5.3° |
| C4 | N2 | C7 | C8 | 174.0° | 174.8° |
| N2 | C4 | C3 | H6 | 178.4° | 174.6° |
| N2 | C4 | C3 | H7 | 61.9° | 65.3° |
| N2 | C4 | H8 | H9 | 119.6° | 120.4° |
| C4 | N2 | C5 | H10 | 64.0° | 173.5° |
| C4 | N2 | C5 | H11 | 176.6° | 66.3° |
| N2 | C5 | C6 | H10 | 120.3° | 119.8° |
| N2 | C5 | C6 | H11 | 120.3° | 119.9° |
| C5 | N2 | C7 | O1 | 177.9° | 174.8° |
| C5 | N2 | C7 | C8 | 1.7° | 5.2° |
| N2 | C5 | C6 | C2 | 55.3° | 54.6° |
| C5 | N2 | C4 | H8 | 62.7° | 66.2° |
| C5 | N2 | C4 | H9 | 177.6° | 173.4° |
| N2 | C5 | H10 | H11 | 119.1° | 120.4° |
| N2 | C5 | C6 | H12 | 175.4° | 65.3° |
| N2 | C5 | C6 | H13 | 64.9° | 174.6° |
| C6 | C5 | N2 | C7 | 127.6° | 126.5° |
| C5 | C6 | C2 | H12 | 120.1° | 119.9° |
| C5 | C6 | C2 | H13 | 120.2° | 119.9° |
| C5 | C6 | C2 | H5 | 61.7° | 58.7° |
| C6 | C5 | H10 | H11 | 119.1° | 120.3° |
| C5 | C6 | H12 | H13 | 119.6° | 120.0° |
| N2 | C7 | O1 | C8 | 179.6° | 179.9° |
| N2 | C7 | C8 | C9 | 60.1° | 57.1° |
| N2 | C7 | C8 | C12 | 76.4° | 74.0° |
| N2 | C7 | C8 | C11 | 157.7° | 154.6° |
| C7 | N2 | C4 | H8 | 113.4° | 113.8° |
| C7 | N2 | C4 | H9 | 6.3° | 6.7° |
| C7 | N2 | C5 | H10 | 112.1° | 6.6° |
| C7 | N2 | C5 | H11 | 7.4° | 113.7° |
| O1 | C7 | C8 | C9 | 120.2° | 122.9° |
| O1 | C7 | C8 | C12 | 103.3° | 105.9° |
| O1 | C7 | C8 | C11 | 22.6° | 25.4° |
| C7 | C8 | C9 | C12 | 132.8° | 130.8° |
| C7 | C8 | C9 | C11 | 114.0° | 114.5° |
| C7 | C8 | C9 | C10 | 133.1° | 89.1° |
| C7 | C8 | C11 | C10 | 135.4° | 89.1° |
| C7 | C8 | C12 | C11 | 126.5° | 131.3° |
| C7 | C8 | C12 | C13 | 29.5° | 57.5° |
| C7 | C8 | C12 | C17 | 155.7° | 122.2° |
| C7 | C8 | C11 | H18 | 108.1° | 156.4° |
| C7 | C8 | C11 | H19 | 19.0° | 25.5° |
| C7 | C8 | C9 | H14 | 110.5° | 25.4° |
| C7 | C8 | C9 | H15 | 16.7° | 156.4° |
| C8 | C9 | C10 | H14 | 116.4° | 114.6° |
| C8 | C9 | C10 | H15 | 116.4° | 114.6° |
| C9 | C8 | C11 | C10 | 19.2° | 25.4° |
| C9 | C8 | C12 | C11 | 98.3° | 97.5° |
| C9 | C8 | C12 | C13 | 164.7° | 171.3° |
| C9 | C8 | C12 | C17 | 20.6° | 9.0° |
| C8 | C9 | C10 | H16 | 96.8° | 89.1° |
| C8 | C9 | C10 | H17 | 135.6° | 140.0° |
| C9 | C8 | C11 | H18 | 135.6° | 89.1° |
| C9 | C8 | C11 | H19 | 97.3° | 140.0° |
| C8 | C9 | H14 | H15 | 129.6° | 131.3° |
| C9 | C10 | C11 | H16 | 116.2° | 114.5° |
| C9 | C10 | C11 | H17 | 116.2° | 114.6° |
| C10 | C9 | C8 | C12 | 94.1° | 140.1° |
| C9 | C10 | H16 | H17 | 130.1° | 131.3° |
| C9 | C10 | C11 | H18 | 135.8° | 89.1° |
| C9 | C10 | C11 | H19 | 97.1° | 140.1° |
| C10 | C9 | H14 | H15 | 129.7° | 131.2° |
| C10 | C11 | C8 | C12 | 99.8° | 139.9° |
| C10 | C11 | C8 | H18 | 116.5° | 114.5° |
| C10 | C11 | C8 | H19 | 116.5° | 114.6° |
| C11 | C10 | H16 | H17 | 130.2° | 131.3° |
| C10 | C11 | H18 | H19 | 129.5° | 131.1° |
| C11 | C10 | C9 | H14 | 135.8° | 140.0° |
| C11 | C10 | C9 | H15 | 97.0° | 89.2° |
| C8 | C12 | C13 | C17 | 174.9° | 179.7° |
| C8 | C12 | C13 | C14 | 178.9° | 179.7° |
| C8 | C12 | C17 | C16 | 177.5° | 179.7° |
| C12 | C8 | C11 | H18 | 16.6° | 25.4° |
| C12 | C8 | C11 | H19 | 143.7° | 105.5° |
| C8 | C12 | C13 | H20 | 1.1° | 0.3° |
| C8 | C12 | C17 | H23 | 2.5° | 0.3° |
| C12 | C8 | C9 | H14 | 22.3° | 105.4° |
| C12 | C8 | C9 | H15 | 149.5° | 25.6° |
| C12 | C13 | C14 | H20 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.8° | 0.0° |
| C13 | C12 | C17 | C16 | 2.5° | 0.0° |
| C13 | C12 | C8 | C11 | 97.0° | 73.8° |
| C12 | C13 | C14 | H21 | 177.2° | 180.0° |
| C13 | C12 | C17 | H23 | 177.5° | 180.0° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | F1 | 177.2° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | C17 | 4.0° | 0.0° |
| C14 | C15 | F1 | C16 | 177.3° | 180.0° |
| C14 | C15 | C16 | C17 | 1.4° | 0.0° |
| C15 | C14 | C13 | H20 | 177.2° | 180.0° |
| C14 | C15 | C16 | H22 | 178.6° | 180.0° |
| F1 | C15 | C16 | C17 | 178.6° | 180.0° |
| F1 | C15 | C14 | H21 | 2.8° | 0.0° |
| F1 | C15 | C16 | H22 | 1.4° | 0.0° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.0° |
| C16 | C15 | C14 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | H23 | 179.9° | 180.0° |
| C16 | C17 | C12 | H23 | 180.0° | 180.0° |
| C6 | C2 | C3 | H6 | 177.9° | 178.6° |
| C6 | C2 | C3 | H7 | 62.5° | 58.5° |
| C2 | C6 | C5 | H10 | 65.1° | 174.5° |
| C2 | C6 | C5 | H11 | 175.5° | 65.3° |
| C2 | C6 | H12 | H13 | 119.5° | 120.2° |
| C6 | C2 | N1 | H4 | 69.9° | 151.1° |
| C11 | C8 | C12 | C17 | 77.7° | 106.5° |
| C8 | C11 | C10 | H16 | 96.8° | 89.1° |
| C8 | C11 | C10 | H17 | 135.6° | 140.0° |
| C8 | C11 | H18 | H19 | 129.5° | 131.3° |
| C11 | C8 | C9 | H14 | 135.5° | 139.9° |
| C11 | C8 | C9 | H15 | 97.3° | 89.1° |
| C17 | C12 | C13 | H20 | 176.0° | 180.0° |
| C12 | C17 | C16 | H22 | 179.9° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 59.3° | 56.1° |
| H2 | C1 | N1 | H4 | 60.7° | 63.9° |
| H3 | C1 | N1 | H4 | 179.3° | 176.1° |
| H16 | C10 | C11 | H18 | 19.6° | 156.4° |
| H16 | C10 | C11 | H19 | 146.7° | 25.6° |
| H16 | C10 | C9 | H14 | 19.6° | 25.4° |
| H16 | C10 | C9 | H15 | 146.8° | 156.3° |
| H17 | C10 | C11 | H18 | 108.0° | 25.5° |
| H17 | C10 | C11 | H19 | 19.1° | 105.3° |
| H17 | C10 | C9 | H14 | 108.0° | 105.4° |
| H17 | C10 | C9 | H15 | 19.2° | 25.4° |
| H20 | C13 | C14 | H21 | 2.8° | 0.0° |
| H22 | C16 | C17 | H23 | 0.1° | 0.0° |
| H5 | C2 | C3 | H6 | 60.3° | 61.3° |
| H5 | C2 | C3 | H7 | 180.0° | 178.6° |
| H5 | C2 | C6 | H12 | 58.4° | 178.6° |
| H5 | C2 | C6 | H13 | 178.1° | 61.2° |
| H5 | C2 | N1 | H4 | 171.2° | 88.9° |
| H6 | C3 | C4 | H8 | 58.3° | 54.8° |
| H6 | C3 | C4 | H9 | 61.4° | 65.7° |
| H7 | C3 | C4 | H8 | 178.1° | 174.9° |
| H7 | C3 | C4 | H9 | 58.3° | 54.4° |
| H10 | C5 | C6 | H12 | 55.1° | 54.5° |
| H10 | C5 | C6 | H13 | 174.8° | 65.6° |
| H11 | C5 | C6 | H12 | 64.3° | 174.7° |
| H11 | C5 | C6 | H13 | 55.4° | 54.7° |
