A1AY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.22Å | 1.24Å | |
| C5 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C8 | C9 | sing | 1.57Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | doub | 1.32Å | 1.31Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.57Å | 1.53Å | |
| C7 | C12 | sing | 1.56Å | 1.57Å | |
| C9 | C13 | sing | 1.57Å | 1.52Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C1 | C2 | H4 | 108.7° | 109.4° |
| C2 | C3 | C4 | 113.7° | 109.4° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C2 | C3 | H7 | 108.4° | 109.5° |
| C2 | C3 | H6 | 108.4° | 109.5° |
| C3 | C4 | N1 | 109.8° | 109.4° |
| C4 | C3 | H7 | 108.4° | 109.5° |
| C4 | C3 | H6 | 108.4° | 109.5° |
| C3 | C4 | H8 | 109.4° | 109.5° |
| C3 | C4 | H9 | 109.4° | 109.5° |
| C4 | N1 | C5 | 126.9° | 120.0° |
| N1 | C4 | H8 | 109.4° | 109.5° |
| N1 | C4 | H9 | 109.4° | 109.5° |
| C4 | N1 | H10 | 116.6° | 120.0° |
| N1 | C5 | O1 | 123.4° | 120.0° |
| N1 | C5 | N2 | 114.3° | 120.0° |
| C5 | N1 | H10 | 116.6° | 120.0° |
| O1 | C5 | N2 | 122.3° | 120.0° |
| C5 | N2 | C6 | 118.7° | 120.0° |
| C5 | N2 | C7 | 120.1° | 120.0° |
| C6 | N2 | C7 | 121.3° | 120.0° |
| N2 | C6 | H11 | 109.5° | 109.5° |
| N2 | C6 | H13 | 109.5° | 109.5° |
| N2 | C6 | H12 | 109.5° | 109.5° |
| N2 | C7 | C8 | 114.0° | 110.6° |
| N2 | C7 | C12 | 121.6° | 110.5° |
| N2 | C7 | H14 | 107.1° | 110.6° |
| C7 | C8 | C9 | 104.0° | 103.7° |
| C8 | C7 | C12 | 100.7° | 103.7° |
| C8 | C7 | H14 | 106.2° | 110.6° |
| C7 | C8 | H16 | 110.8° | 110.6° |
| C7 | C8 | H15 | 110.8° | 110.6° |
| C8 | C9 | C10 | 102.6° | 103.8° |
| C8 | C9 | C13 | 102.2° | 100.3° |
| C9 | C8 | H16 | 110.8° | 110.6° |
| C9 | C8 | H15 | 110.8° | 110.5° |
| C8 | C9 | H17 | 116.1° | 116.4° |
| C9 | C10 | C11 | 107.8° | 108.4° |
| C10 | C9 | C13 | 100.1° | 99.9° |
| C9 | C10 | H18 | 126.1° | 125.8° |
| C10 | C9 | H17 | 116.8° | 116.4° |
| C10 | C11 | C12 | 107.9° | 108.4° |
| C11 | C10 | H18 | 126.1° | 125.8° |
| C10 | C11 | H19 | 126.0° | 125.8° |
| C11 | C12 | C13 | 99.5° | 99.8° |
| C11 | C12 | C7 | 108.8° | 104.1° |
| C12 | C11 | H19 | 126.1° | 125.7° |
| C11 | C12 | H20 | 116.3° | 116.4° |
| C13 | C12 | C7 | 98.7° | 100.4° |
| C12 | C13 | C9 | 94.0° | 93.4° |
| C13 | C12 | H20 | 115.8° | 116.6° |
| C12 | C13 | H22 | 113.2° | 112.6° |
| C12 | C13 | H21 | 113.2° | 112.5° |
| C7 | C12 | H20 | 115.2° | 116.9° |
| C12 | C7 | H14 | 106.1° | 110.6° |
| C9 | C13 | H22 | 113.2° | 112.6° |
| C9 | C13 | H21 | 113.2° | 112.4° |
| C13 | C9 | H17 | 116.5° | 117.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H22 | C13 | H21 | 109.5° | 112.1° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.4° |
| H13 | C6 | H12 | 109.4° | 109.4° |
| H16 | C8 | H15 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | H4 | 120.5° | 119.9° |
| C1 | C2 | C3 | C4 | 62.9° | 180.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 118.6° | 120.0° |
| C1 | C2 | C3 | H7 | 176.4° | 60.0° |
| C1 | C2 | C3 | H6 | 57.7° | 60.0° |
| C2 | C3 | C4 | H7 | 120.6° | 120.0° |
| C2 | C3 | C4 | H6 | 120.6° | 120.0° |
| C2 | C3 | C4 | N1 | 160.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C3 | C2 | H5 | H4 | 118.6° | 120.0° |
| C2 | C3 | H7 | H6 | 118.1° | 120.0° |
| C2 | C3 | C4 | H8 | 39.9° | 60.0° |
| C2 | C3 | C4 | H9 | 80.0° | 60.0° |
| C3 | C4 | N1 | H8 | 120.0° | 120.0° |
| C3 | C4 | N1 | H9 | 120.0° | 120.0° |
| C3 | C4 | N1 | C5 | 149.0° | 180.0° |
| C4 | C3 | C2 | H5 | 57.5° | 60.0° |
| C4 | C3 | C2 | H4 | 176.6° | 60.0° |
| C4 | C3 | H7 | H6 | 118.1° | 120.0° |
| C3 | C4 | H8 | H9 | 119.8° | 120.0° |
| C3 | C4 | N1 | H10 | 30.9° | 0.0° |
| C4 | N1 | C5 | H10 | 180.0° | 180.0° |
| C4 | N1 | C5 | O1 | 2.0° | 0.0° |
| C4 | N1 | C5 | N2 | 178.2° | 180.0° |
| N1 | C4 | C3 | H7 | 79.4° | 60.0° |
| N1 | C4 | C3 | H6 | 39.3° | 60.0° |
| N1 | C4 | H8 | H9 | 119.8° | 120.0° |
| N1 | C5 | O1 | N2 | 179.7° | 180.0° |
| N1 | C5 | N2 | C6 | 178.4° | 0.0° |
| N1 | C5 | N2 | C7 | 0.5° | 180.0° |
| C5 | N1 | C4 | H8 | 90.9° | 60.0° |
| C5 | N1 | C4 | H9 | 29.0° | 60.0° |
| O1 | C5 | N2 | C6 | 1.4° | 180.0° |
| O1 | C5 | N2 | C7 | 179.7° | 0.0° |
| O1 | C5 | N1 | H10 | 178.0° | 180.0° |
| C5 | N2 | C6 | C7 | 178.9° | 180.0° |
| C5 | N2 | C7 | C8 | 64.4° | 172.8° |
| C5 | N2 | C7 | C12 | 174.7° | 73.0° |
| C5 | N2 | C6 | H11 | 180.0° | 95.7° |
| C5 | N2 | C6 | H13 | 60.0° | 144.3° |
| C5 | N2 | C6 | H12 | 60.0° | 24.3° |
| C5 | N2 | C7 | H14 | 52.8° | 49.9° |
| N2 | C5 | N1 | H10 | 1.7° | 0.0° |
| C6 | N2 | C7 | C8 | 116.7° | 7.2° |
| C6 | N2 | C7 | C12 | 4.2° | 107.0° |
| N2 | C6 | H11 | H13 | 120.0° | 120.1° |
| N2 | C6 | H11 | H12 | 120.0° | 120.0° |
| N2 | C6 | H13 | H12 | 120.0° | 120.0° |
| C6 | N2 | C7 | H14 | 126.1° | 130.1° |
| N2 | C7 | C8 | C12 | 131.9° | 118.4° |
| N2 | C7 | C8 | H14 | 117.7° | 122.9° |
| N2 | C7 | C8 | C9 | 141.4° | 118.5° |
| N2 | C7 | C12 | C11 | 67.7° | 51.9° |
| N2 | C7 | C12 | C13 | 171.0° | 154.9° |
| N2 | C7 | C12 | H14 | 122.4° | 122.9° |
| N2 | C7 | C12 | H20 | 65.0° | 77.9° |
| C7 | N2 | C6 | H11 | 1.2° | 84.4° |
| C7 | N2 | C6 | H13 | 118.9° | 35.7° |
| C7 | N2 | C6 | H12 | 121.2° | 155.7° |
| N2 | C7 | C8 | H16 | 22.3° | 0.1° |
| N2 | C7 | C8 | H15 | 99.5° | 123.0° |
| C7 | C8 | C9 | H16 | 119.1° | 118.6° |
| C7 | C8 | C9 | H15 | 119.1° | 118.5° |
| C7 | C8 | C9 | C10 | 74.8° | 66.8° |
| C8 | C7 | C12 | C11 | 59.4° | 66.6° |
| C8 | C7 | C12 | C13 | 43.9° | 36.3° |
| C8 | C7 | C12 | H14 | 110.5° | 118.6° |
| C7 | C8 | C9 | C13 | 28.6° | 36.2° |
| C8 | C7 | C12 | H20 | 167.9° | 163.5° |
| C7 | C8 | H16 | H15 | 122.5° | 122.9° |
| C7 | C8 | C9 | H17 | 156.5° | 164.0° |
| C8 | C9 | C10 | C13 | 105.0° | 103.3° |
| C8 | C9 | C10 | H17 | 128.3° | 129.2° |
| C8 | C9 | C10 | C11 | 71.5° | 70.2° |
| C8 | C9 | C13 | C12 | 55.2° | 56.9° |
| C9 | C8 | C7 | C12 | 9.5° | 0.1° |
| C8 | C9 | C13 | H17 | 127.7° | 127.1° |
| C8 | C9 | C10 | H18 | 108.5° | 110.0° |
| C8 | C9 | C13 | H22 | 62.1° | 59.2° |
| C8 | C9 | C13 | H21 | 172.5° | 173.1° |
| C9 | C8 | C7 | H14 | 100.9° | 118.5° |
| C9 | C8 | H16 | H15 | 122.6° | 122.8° |
| C9 | C10 | C11 | H18 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C13 | C12 | 50.2° | 49.2° |
| C10 | C9 | C13 | H17 | 126.9° | 126.8° |
| C9 | C10 | C11 | H19 | 179.9° | 179.7° |
| C10 | C9 | C13 | H22 | 167.5° | 165.4° |
| C10 | C9 | C13 | H21 | 67.1° | 66.9° |
| C10 | C9 | C8 | H16 | 44.3° | 51.8° |
| C10 | C9 | C8 | H15 | 166.1° | 174.7° |
| C10 | C11 | C12 | H19 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 33.2° | 33.3° |
| C10 | C11 | C12 | C7 | 69.5° | 70.1° |
| C11 | C10 | C9 | C13 | 33.5° | 33.0° |
| C10 | C11 | C12 | H20 | 158.4° | 159.7° |
| C11 | C10 | C9 | H17 | 160.2° | 160.6° |
| C11 | C12 | C13 | C7 | 110.9° | 106.4° |
| C11 | C12 | C13 | H20 | 125.5° | 126.2° |
| C11 | C12 | C7 | H20 | 132.7° | 129.8° |
| C11 | C12 | C13 | C9 | 50.0° | 49.3° |
| C12 | C11 | C10 | H18 | 179.9° | 180.0° |
| C11 | C12 | C13 | H22 | 167.4° | 165.5° |
| C11 | C12 | C13 | H21 | 67.3° | 66.7° |
| C11 | C12 | C7 | H14 | 169.9° | 174.8° |
| C13 | C12 | C7 | H20 | 124.0° | 127.2° |
| C12 | C13 | C9 | H22 | 117.3° | 116.2° |
| C12 | C13 | C9 | H21 | 117.3° | 116.1° |
| C13 | C12 | C11 | H19 | 146.8° | 146.6° |
| C12 | C13 | H22 | H21 | 127.3° | 128.1° |
| C13 | C12 | C7 | H14 | 66.6° | 82.2° |
| C12 | C13 | C9 | H17 | 177.1° | 176.0° |
| C7 | C12 | C13 | C9 | 60.9° | 57.1° |
| C7 | C12 | C11 | H19 | 110.5° | 109.9° |
| C7 | C12 | C13 | H22 | 56.4° | 59.0° |
| C7 | C12 | C13 | H21 | 178.2° | 173.1° |
| C12 | C7 | C8 | H16 | 109.6° | 118.5° |
| C12 | C7 | C8 | H15 | 128.6° | 118.6° |
| C13 | C9 | C10 | H18 | 146.5° | 146.7° |
| C9 | C13 | C12 | H20 | 175.5° | 175.5° |
| C9 | C13 | H22 | H21 | 127.3° | 127.9° |
| C13 | C9 | C8 | H16 | 147.7° | 154.8° |
| C13 | C9 | C8 | H15 | 90.5° | 82.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H5 | 59.5° | 60.0° |
| H2 | C1 | C2 | H4 | 59.5° | 180.0° |
| H3 | C1 | C2 | H5 | 60.5° | 180.0° |
| H3 | C1 | C2 | H4 | 179.5° | 60.0° |
| H1 | C1 | C2 | H5 | 179.5° | 60.0° |
| H1 | C1 | C2 | H4 | 60.5° | 60.1° |
| H18 | C10 | C11 | H19 | 0.1° | 0.0° |
| H18 | C10 | C9 | H17 | 19.8° | 19.2° |
| H19 | C11 | C12 | H20 | 21.6° | 20.2° |
| H20 | C12 | C13 | H22 | 67.1° | 68.3° |
| H20 | C12 | C13 | H21 | 58.2° | 59.5° |
| H20 | C12 | C7 | H14 | 57.4° | 44.9° |
| H22 | C13 | C9 | H17 | 65.5° | 67.8° |
| H21 | C13 | C9 | H17 | 59.8° | 59.9° |
| H5 | C2 | C3 | H7 | 63.1° | 180.0° |
| H5 | C2 | C3 | H6 | 178.2° | 60.0° |
| H4 | C2 | C3 | H7 | 56.0° | 59.9° |
| H4 | C2 | C3 | H6 | 62.8° | 180.0° |
| H7 | C3 | C4 | H8 | 160.5° | 180.0° |
| H7 | C3 | C4 | H9 | 40.6° | 60.0° |
| H6 | C3 | C4 | H8 | 80.7° | 60.0° |
| H6 | C3 | C4 | H9 | 159.4° | 180.0° |
| H8 | C4 | N1 | H10 | 89.1° | 120.0° |
| H9 | C4 | N1 | H10 | 151.0° | 120.0° |
| H11 | C6 | H13 | H12 | 120.0° | 120.0° |
| H14 | C7 | C8 | H16 | 139.9° | 122.8° |
| H14 | C7 | C8 | H15 | 18.2° | 0.1° |
| H16 | C8 | C9 | H17 | 84.4° | 77.4° |
| H15 | C8 | C9 | H17 | 37.4° | 45.5° |
