A1B8Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.40Å | 1.42Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C14 | sing | 1.48Å | 1.47Å | |
| C4 | C15 | sing | 1.52Å | 1.56Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | F1 | sing | 1.40Å | 1.34Å | |
| C16 | F2 | sing | 1.40Å | 1.35Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C2 | N1 | sing | 1.48Å | 1.48Å | |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C17 | sing | 1.53Å | 1.56Å | |
| C10 | C14 | sing | 1.51Å | 1.50Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.0° | 110.3° |
| C1 | C2 | N1 | 113.5° | 110.3° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.6° | 110.4° |
| C2 | C3 | C4 | 102.0° | 101.5° |
| C3 | C2 | N1 | 103.2° | 105.0° |
| C3 | C2 | H4 | 108.4° | 110.4° |
| C2 | C3 | H5 | 111.3° | 111.0° |
| C2 | C3 | H6 | 111.3° | 111.0° |
| C3 | C4 | C5 | 101.9° | 104.4° |
| C3 | C4 | C15 | 115.9° | 115.9° |
| C3 | C4 | C17 | 116.9° | 115.7° |
| C4 | C3 | H5 | 111.3° | 110.9° |
| C4 | C3 | H6 | 111.3° | 111.1° |
| C4 | C5 | N1 | 103.5° | 106.9° |
| C5 | C4 | C15 | 117.7° | 116.3° |
| C5 | C4 | C17 | 118.0° | 116.3° |
| C4 | C5 | H7 | 110.9° | 110.0° |
| C4 | C5 | H8 | 110.9° | 110.0° |
| C5 | N1 | C6 | 127.1° | 125.7° |
| C5 | N1 | C2 | 110.6° | 108.6° |
| N1 | C5 | H7 | 111.0° | 109.9° |
| N1 | C5 | H8 | 111.0° | 110.0° |
| N1 | C6 | O1 | 120.3° | 120.0° |
| N1 | C6 | N2 | 117.2° | 120.0° |
| C6 | N1 | C2 | 122.3° | 125.7° |
| O1 | C6 | N2 | 122.6° | 120.0° |
| C6 | N2 | C7 | 126.1° | 120.0° |
| C6 | N2 | H9 | 116.9° | 120.0° |
| N2 | C7 | C8 | 120.4° | 120.1° |
| N2 | C7 | C12 | 119.5° | 120.0° |
| C7 | N2 | H9 | 117.0° | 120.0° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C8 | C7 | C12 | 120.0° | 119.9° |
| C7 | C8 | H10 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C9 | C8 | H10 | 119.6° | 120.1° |
| C8 | C9 | H11 | 120.5° | 119.9° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C9 | C10 | C14 | 129.9° | 131.7° |
| C10 | C9 | H11 | 120.5° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C10 | C11 | C13 | 109.4° | 108.3° |
| C11 | C10 | C14 | 109.4° | 108.2° |
| C12 | C11 | C13 | 129.9° | 131.7° |
| C11 | C12 | C7 | 118.7° | 120.0° |
| C11 | C12 | H12 | 120.7° | 120.0° |
| C11 | C13 | N3 | 101.6° | 105.7° |
| C11 | C13 | H13 | 111.4° | 110.2° |
| C11 | C13 | H14 | 111.4° | 110.3° |
| C13 | N3 | C14 | 108.3° | 103.9° |
| C13 | N3 | H15 | 109.7° | 111.0° |
| N3 | C13 | H13 | 111.4° | 110.2° |
| N3 | C13 | H14 | 111.4° | 110.2° |
| N3 | C14 | C10 | 101.4° | 105.7° |
| C14 | N3 | H15 | 109.8° | 111.0° |
| N3 | C14 | H16 | 111.5° | 110.2° |
| N3 | C14 | H17 | 111.4° | 110.2° |
| C4 | C15 | C16 | 89.7° | 86.7° |
| C15 | C4 | C17 | 87.3° | 88.4° |
| C4 | C15 | H19 | 114.2° | 113.7° |
| C4 | C15 | H18 | 114.1° | 113.7° |
| C15 | C16 | F1 | 114.1° | 113.6° |
| C15 | C16 | F2 | 114.4° | 113.6° |
| C15 | C16 | C17 | 89.4° | 87.4° |
| C16 | C15 | H19 | 114.2° | 113.7° |
| C16 | C15 | H18 | 114.2° | 113.7° |
| F1 | C16 | F2 | 108.9° | 112.8° |
| F1 | C16 | C17 | 114.2° | 113.6° |
| F2 | C16 | C17 | 115.0° | 113.6° |
| C16 | C17 | C4 | 89.6° | 86.7° |
| C16 | C17 | H21 | 114.2° | 113.7° |
| C16 | C17 | H20 | 114.2° | 113.8° |
| N1 | C2 | H4 | 109.0° | 110.3° |
| C7 | C12 | H12 | 120.7° | 120.0° |
| C4 | C17 | H21 | 114.2° | 113.7° |
| C4 | C17 | H20 | 114.2° | 113.7° |
| C10 | C14 | H16 | 111.5° | 110.2° |
| C10 | C14 | H17 | 111.5° | 110.2° |
| H7 | C5 | H8 | 109.5° | 110.0° |
| H13 | C13 | H14 | 109.5° | 110.2° |
| H19 | C15 | H18 | 109.5° | 113.0° |
| H21 | C17 | H20 | 109.5° | 112.8° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 110.9° |
| H16 | C14 | H17 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 123.5° | 118.9° |
| C1 | C2 | C3 | H4 | 121.0° | 122.2° |
| C1 | C2 | C3 | C4 | 158.4° | 154.5° |
| C1 | C2 | N1 | C5 | 137.2° | 142.5° |
| C1 | C2 | N1 | C6 | 43.5° | 37.2° |
| C1 | C2 | N1 | H4 | 121.1° | 122.2° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 82.8° | 36.5° |
| C1 | C2 | C3 | H6 | 39.6° | 87.3° |
| C2 | C3 | C4 | H5 | 118.8° | 118.1° |
| C2 | C3 | C4 | H6 | 118.8° | 118.1° |
| C2 | C3 | C4 | C5 | 43.4° | 34.2° |
| C3 | C2 | N1 | C5 | 13.3° | 23.7° |
| C3 | C2 | N1 | C6 | 167.3° | 156.1° |
| C2 | C3 | C4 | C15 | 85.7° | 95.1° |
| C3 | C2 | N1 | H4 | 115.0° | 118.9° |
| C2 | C3 | C4 | C17 | 173.5° | 163.3° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 123.5° | 123.9° |
| C3 | C4 | C5 | C15 | 127.9° | 129.1° |
| C3 | C4 | C5 | C17 | 129.5° | 128.8° |
| C3 | C4 | C5 | N1 | 35.1° | 21.1° |
| C3 | C4 | C15 | C17 | 118.8° | 118.0° |
| C3 | C4 | C15 | C16 | 133.9° | 142.7° |
| C3 | C4 | C17 | C16 | 132.9° | 142.9° |
| C4 | C3 | C2 | N1 | 34.8° | 35.6° |
| C3 | C4 | C5 | H7 | 154.1° | 98.3° |
| C3 | C4 | C5 | H8 | 84.0° | 140.4° |
| C3 | C4 | C15 | H19 | 109.6° | 102.9° |
| C3 | C4 | C15 | H18 | 17.4° | 28.2° |
| C3 | C4 | C17 | H21 | 110.6° | 28.4° |
| C3 | C4 | C17 | H20 | 16.4° | 102.5° |
| C4 | C3 | C2 | H4 | 80.7° | 83.3° |
| C4 | C3 | H5 | H6 | 123.5° | 124.0° |
| C4 | C5 | N1 | H7 | 119.0° | 119.4° |
| C4 | C5 | N1 | H8 | 119.0° | 119.4° |
| C4 | C5 | N1 | C6 | 165.5° | 178.1° |
| C5 | C4 | C15 | C17 | 120.4° | 118.8° |
| C5 | C4 | C15 | C16 | 105.2° | 94.1° |
| C5 | C4 | C17 | C16 | 105.0° | 94.1° |
| C4 | C5 | N1 | C2 | 13.8° | 1.7° |
| C4 | C5 | H7 | H8 | 122.7° | 121.3° |
| C5 | C4 | C15 | H19 | 11.3° | 20.3° |
| C5 | C4 | C15 | H18 | 138.3° | 151.5° |
| C5 | C4 | C17 | H21 | 11.5° | 151.5° |
| C5 | C4 | C17 | H20 | 138.5° | 20.5° |
| C5 | C4 | C3 | H5 | 162.2° | 83.9° |
| C5 | C4 | C3 | H6 | 75.4° | 152.3° |
| C5 | N1 | C6 | C2 | 179.2° | 179.7° |
| C5 | N1 | C6 | O1 | 172.1° | 180.0° |
| C5 | N1 | C6 | N2 | 8.9° | 0.0° |
| N1 | C5 | C4 | C15 | 92.8° | 108.0° |
| N1 | C5 | C4 | C17 | 164.6° | 149.8° |
| N1 | C5 | H7 | H8 | 122.8° | 121.2° |
| C5 | N1 | C2 | H4 | 101.7° | 95.2° |
| N1 | C6 | O1 | N2 | 178.9° | 179.9° |
| N1 | C6 | N2 | C7 | 177.4° | 175.4° |
| C6 | N1 | C5 | H7 | 46.5° | 58.7° |
| C6 | N1 | C5 | H8 | 75.4° | 62.6° |
| C6 | N1 | C2 | H4 | 77.6° | 85.0° |
| N1 | C6 | N2 | H9 | 2.6° | 4.7° |
| O1 | C6 | N2 | C7 | 3.6° | 4.6° |
| O1 | C6 | N1 | C2 | 7.1° | 0.2° |
| O1 | C6 | N2 | H9 | 176.3° | 175.4° |
| C6 | N2 | C7 | H9 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 29.3° | 35.1° |
| N2 | C6 | N1 | C2 | 171.9° | 179.7° |
| C6 | N2 | C7 | C12 | 146.9° | 145.0° |
| N2 | C7 | C8 | C12 | 176.2° | 180.0° |
| N2 | C7 | C8 | C9 | 179.9° | 180.0° |
| N2 | C7 | C12 | C11 | 179.9° | 180.0° |
| N2 | C7 | C8 | H10 | 0.1° | 0.0° |
| N2 | C7 | C12 | H12 | 0.1° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 3.9° | 0.0° |
| C8 | C7 | C12 | C11 | 3.7° | 0.1° |
| C8 | C7 | N2 | H9 | 150.7° | 144.9° |
| C7 | C8 | C9 | H11 | 176.1° | 179.9° |
| C8 | C7 | C12 | H12 | 176.3° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.7° | 0.0° |
| C9 | C8 | C7 | C12 | 4.0° | 0.1° |
| C8 | C9 | C10 | C14 | 179.1° | 180.0° |
| C9 | C10 | C11 | C14 | 176.3° | 180.0° |
| C9 | C10 | C11 | C12 | 3.6° | 0.0° |
| C9 | C10 | C11 | C13 | 177.2° | 180.0° |
| C9 | C10 | C14 | N3 | 164.9° | 162.5° |
| C10 | C9 | C8 | H10 | 176.1° | 180.0° |
| C9 | C10 | C14 | H16 | 76.4° | 43.4° |
| C9 | C10 | C14 | H17 | 46.3° | 78.5° |
| C10 | C11 | C12 | C13 | 179.0° | 180.0° |
| C10 | C11 | C13 | N3 | 17.8° | 17.5° |
| C11 | C10 | C14 | N3 | 19.3° | 17.5° |
| C10 | C11 | C12 | C7 | 3.5° | 0.0° |
| C10 | C11 | C13 | H13 | 100.9° | 101.5° |
| C10 | C11 | C13 | H14 | 136.6° | 136.6° |
| C11 | C10 | C9 | H11 | 176.3° | 180.0° |
| C10 | C11 | C12 | H12 | 176.5° | 180.0° |
| C11 | C10 | C14 | H16 | 99.4° | 136.5° |
| C11 | C10 | C14 | H17 | 137.9° | 101.5° |
| C12 | C11 | C13 | N3 | 161.3° | 162.5° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C14 | 179.8° | 180.0° |
| C12 | C11 | C13 | H13 | 80.0° | 78.5° |
| C12 | C11 | C13 | H14 | 42.6° | 43.4° |
| C11 | C13 | N3 | H13 | 118.7° | 119.0° |
| C11 | C13 | N3 | H14 | 118.7° | 119.1° |
| C11 | C13 | N3 | C14 | 30.6° | 27.7° |
| C13 | C11 | C12 | C7 | 177.4° | 180.0° |
| C13 | C11 | C10 | C14 | 1.0° | 0.0° |
| C11 | C13 | N3 | H15 | 150.4° | 91.8° |
| C11 | C13 | H13 | H14 | 123.7° | 121.9° |
| C13 | C11 | C12 | H12 | 2.5° | 0.0° |
| C13 | N3 | C14 | H15 | 119.8° | 119.4° |
| C13 | N3 | C14 | C10 | 31.1° | 27.6° |
| N3 | C13 | H13 | H14 | 123.7° | 121.8° |
| C13 | N3 | C14 | H16 | 87.6° | 146.7° |
| C13 | N3 | C14 | H17 | 149.8° | 91.4° |
| N3 | C14 | C10 | H16 | 118.7° | 119.0° |
| N3 | C14 | C10 | H17 | 118.7° | 119.0° |
| C14 | N3 | C13 | H13 | 88.2° | 91.4° |
| C14 | N3 | C13 | H14 | 149.3° | 146.8° |
| N3 | C14 | H16 | H17 | 123.7° | 121.9° |
| C4 | C15 | C16 | H19 | 116.5° | 114.4° |
| C4 | C15 | C16 | H18 | 116.5° | 114.4° |
| C4 | C15 | C16 | F1 | 101.0° | 90.2° |
| C4 | C15 | C16 | F2 | 132.7° | 139.2° |
| C15 | C4 | C17 | C16 | 15.1° | 24.7° |
| C15 | C4 | C5 | H7 | 26.2° | 132.7° |
| C15 | C4 | C5 | H8 | 148.1° | 11.3° |
| C4 | C15 | H19 | H18 | 129.3° | 131.5° |
| C15 | C4 | C17 | H21 | 131.6° | 89.7° |
| C15 | C4 | C17 | H20 | 101.4° | 139.3° |
| C15 | C4 | C3 | H5 | 33.1° | 146.8° |
| C15 | C4 | C3 | H6 | 155.5° | 23.0° |
| C15 | C16 | F1 | F2 | 129.1° | 131.0° |
| C15 | C16 | F1 | C17 | 100.8° | 97.8° |
| C15 | C16 | F2 | C17 | 101.4° | 97.8° |
| C16 | C15 | H19 | H18 | 129.4° | 131.5° |
| C15 | C16 | C17 | H21 | 131.9° | 90.0° |
| C15 | C16 | C17 | H20 | 101.1° | 139.0° |
| F1 | C16 | F2 | C17 | 129.6° | 131.2° |
| F1 | C16 | C17 | C4 | 100.9° | 90.1° |
| F1 | C16 | C15 | H19 | 15.5° | 24.2° |
| F1 | C16 | C15 | H18 | 142.5° | 155.4° |
| F1 | C16 | C17 | H21 | 15.6° | 155.4° |
| F1 | C16 | C17 | H20 | 142.6° | 24.4° |
| F2 | C16 | C17 | C4 | 132.1° | 139.1° |
| F2 | C16 | C15 | H19 | 110.8° | 106.4° |
| F2 | C16 | C15 | H18 | 16.2° | 24.7° |
| F2 | C16 | C17 | H21 | 111.4° | 24.6° |
| F2 | C16 | C17 | H20 | 15.6° | 106.4° |
| C16 | C17 | C4 | H21 | 116.4° | 114.5° |
| C16 | C17 | C4 | H20 | 116.5° | 114.6° |
| C17 | C16 | C15 | H19 | 131.9° | 138.9° |
| C17 | C16 | C15 | H18 | 101.1° | 90.0° |
| C16 | C17 | H21 | H20 | 129.4° | 131.5° |
| C2 | N1 | C5 | H7 | 132.8° | 121.1° |
| C2 | N1 | C5 | H8 | 105.3° | 117.7° |
| N1 | C2 | C1 | H3 | 62.3° | 175.6° |
| N1 | C2 | C1 | H2 | 57.8° | 64.4° |
| N1 | C2 | C1 | H1 | 177.8° | 55.6° |
| N1 | C2 | C3 | H5 | 153.6° | 82.3° |
| N1 | C2 | C3 | H6 | 84.0° | 153.8° |
| C12 | C7 | C8 | H10 | 176.0° | 180.0° |
| C12 | C7 | N2 | H9 | 33.1° | 35.1° |
| C17 | C4 | C5 | H7 | 76.4° | 30.5° |
| C17 | C4 | C5 | H8 | 45.5° | 90.8° |
| C17 | C4 | C15 | H19 | 131.7° | 139.1° |
| C17 | C4 | C15 | H18 | 101.4° | 89.7° |
| C4 | C17 | H21 | H20 | 129.5° | 131.4° |
| C17 | C4 | C3 | H5 | 67.7° | 45.3° |
| C17 | C4 | C3 | H6 | 54.7° | 78.6° |
| C10 | C14 | N3 | H15 | 150.9° | 91.7° |
| C14 | C10 | C9 | H11 | 0.9° | 0.0° |
| C10 | C14 | H16 | H17 | 123.8° | 121.9° |
| H15 | N3 | C13 | H13 | 31.7° | 149.2° |
| H15 | N3 | C13 | H14 | 90.9° | 27.4° |
| H15 | N3 | C14 | H16 | 32.2° | 27.3° |
| H15 | N3 | C14 | H17 | 90.4° | 149.2° |
| H10 | C8 | C9 | H11 | 3.9° | 0.0° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
| H3 | C1 | C2 | H4 | 59.1° | 62.2° |
| H2 | C1 | C2 | H4 | 179.1° | 57.8° |
| H1 | C1 | C2 | H4 | 60.9° | 177.8° |
| H4 | C2 | C3 | H5 | 38.1° | 158.8° |
| H4 | C2 | C3 | H6 | 160.6° | 34.9° |
