A1C92
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 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.47Å | |
| C11 | C12 | sing | 1.55Å | 1.49Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | O1 | sing | 1.44Å | 1.44Å | |
| C3 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | O1 | sing | 1.44Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | 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 | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.5° |
| C1 | C2 | H5 | 108.2° | 109.4° |
| C2 | C3 | C4 | 113.3° | 109.5° |
| C2 | C3 | C8 | 112.6° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C3 | C2 | H5 | 108.2° | 109.5° |
| C2 | C3 | H6 | 106.9° | 109.4° |
| C3 | C4 | C5 | 111.6° | 109.5° |
| C4 | C3 | C8 | 110.1° | 109.4° |
| C4 | C3 | H6 | 106.8° | 109.5° |
| C3 | C4 | H7 | 108.9° | 109.5° |
| C3 | C4 | H8 | 108.9° | 109.5° |
| C4 | C5 | C6 | 110.6° | 109.4° |
| C5 | C4 | H7 | 108.9° | 109.4° |
| C5 | C4 | H8 | 108.9° | 109.5° |
| C4 | C5 | H10 | 109.2° | 109.5° |
| C4 | C5 | H9 | 109.2° | 109.5° |
| C5 | C6 | C7 | 110.6° | 109.5° |
| C5 | C6 | N1 | 112.2° | 109.5° |
| C6 | C5 | H10 | 109.2° | 109.5° |
| C6 | C5 | H9 | 109.2° | 109.5° |
| C5 | C6 | H11 | 107.3° | 109.5° |
| C6 | C7 | C8 | 110.8° | 109.5° |
| C7 | C6 | N1 | 111.1° | 109.5° |
| C7 | C6 | H11 | 107.4° | 109.5° |
| C6 | C7 | H12 | 109.2° | 109.5° |
| C6 | C7 | H13 | 109.2° | 109.5° |
| C7 | C8 | C3 | 112.2° | 109.5° |
| C8 | C7 | H12 | 109.1° | 109.4° |
| C8 | C7 | H13 | 109.1° | 109.5° |
| C7 | C8 | H14 | 108.8° | 109.5° |
| C7 | C8 | H15 | 108.8° | 109.5° |
| C6 | N1 | C9 | 113.4° | 111.0° |
| N1 | C6 | H11 | 108.0° | 109.5° |
| C6 | N1 | H16 | 108.5° | 111.0° |
| N1 | C9 | C10 | 114.1° | 109.5° |
| N1 | C9 | H17 | 108.3° | 109.5° |
| N1 | C9 | H18 | 108.3° | 109.6° |
| C9 | N1 | H16 | 108.5° | 111.0° |
| C9 | C10 | C11 | 114.7° | 109.9° |
| C9 | C10 | O1 | 112.0° | 109.9° |
| C9 | C10 | H19 | 107.5° | 110.0° |
| C10 | C9 | H17 | 108.3° | 109.4° |
| C10 | C9 | H18 | 108.3° | 109.4° |
| C10 | C11 | C12 | 105.0° | 104.2° |
| C11 | C10 | O1 | 106.3° | 107.3° |
| C11 | C10 | H19 | 108.0° | 109.9° |
| C10 | C11 | H20 | 110.6° | 110.5° |
| C10 | C11 | H21 | 110.6° | 110.5° |
| C11 | C12 | C13 | 104.8° | 102.1° |
| C12 | C11 | H20 | 110.6° | 110.4° |
| C12 | C11 | H21 | 110.6° | 110.5° |
| C11 | C12 | H22 | 110.6° | 111.0° |
| C11 | C12 | H23 | 110.6° | 110.9° |
| C12 | C13 | O1 | 107.6° | 103.5° |
| C13 | C12 | H22 | 110.6° | 110.9° |
| C13 | C12 | H23 | 110.6° | 110.9° |
| C12 | C13 | H24 | 109.9° | 110.6° |
| C12 | C13 | H25 | 110.0° | 110.7° |
| C13 | O1 | C10 | 107.6° | 107.0° |
| O1 | C13 | H24 | 109.9° | 110.6° |
| O1 | C13 | H25 | 110.0° | 110.6° |
| C8 | C3 | H6 | 106.8° | 109.5° |
| C3 | C8 | H14 | 108.8° | 109.4° |
| C3 | C8 | H15 | 108.8° | 109.4° |
| O1 | C10 | H19 | 108.1° | 109.9° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H20 | C11 | H21 | 109.5° | 110.5° |
| H22 | C12 | H23 | 109.5° | 110.9° |
| H24 | C13 | H25 | 109.4° | 110.6° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.8° | 120.1° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 167.3° | 175.1° |
| C1 | C2 | C3 | C8 | 67.0° | 64.9° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.7° | 120.0° |
| C1 | C2 | C3 | H6 | 49.9° | 55.0° |
| C2 | C3 | C4 | C8 | 127.1° | 120.0° |
| C2 | C3 | C4 | H6 | 117.4° | 120.0° |
| C2 | C3 | C4 | C5 | 177.5° | 180.0° |
| C2 | C3 | C8 | C7 | 178.0° | 180.0° |
| C2 | C3 | C8 | H6 | 117.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 117.7° | 120.0° |
| C2 | C3 | C4 | H7 | 57.2° | 60.0° |
| C2 | C3 | C4 | H8 | 62.2° | 59.9° |
| C2 | C3 | C8 | H14 | 57.6° | 60.0° |
| C2 | C3 | C8 | H15 | 61.6° | 59.9° |
| C3 | C4 | C5 | H7 | 120.3° | 120.0° |
| C3 | C4 | C5 | H8 | 120.3° | 120.1° |
| C3 | C4 | C5 | C6 | 57.4° | 60.0° |
| C4 | C3 | C8 | C7 | 54.5° | 60.0° |
| C4 | C3 | C8 | H6 | 115.6° | 120.0° |
| C4 | C3 | C2 | H4 | 46.5° | 55.0° |
| C4 | C3 | C2 | H5 | 72.0° | 65.0° |
| C3 | C4 | H7 | H8 | 119.0° | 120.0° |
| C3 | C4 | C5 | H10 | 62.7° | 60.0° |
| C3 | C4 | C5 | H9 | 177.6° | 180.0° |
| C4 | C3 | C8 | H14 | 174.9° | 60.1° |
| C4 | C3 | C8 | H15 | 65.9° | 180.0° |
| C4 | C5 | C6 | H10 | 120.2° | 120.0° |
| C4 | C5 | C6 | H9 | 120.2° | 120.0° |
| C4 | C5 | C6 | C7 | 57.4° | 60.0° |
| C4 | C5 | C6 | N1 | 178.0° | 180.0° |
| C5 | C4 | C3 | C8 | 55.5° | 60.0° |
| C5 | C4 | C3 | H6 | 60.1° | 60.0° |
| C5 | C4 | H7 | H8 | 119.0° | 120.0° |
| C4 | C5 | H10 | H9 | 119.5° | 120.0° |
| C4 | C5 | C6 | H11 | 59.5° | 60.0° |
| C5 | C6 | C7 | N1 | 125.3° | 120.0° |
| C5 | C6 | C7 | H11 | 116.8° | 120.0° |
| C5 | C6 | C7 | C8 | 56.1° | 60.0° |
| C5 | C6 | N1 | H11 | 118.1° | 120.0° |
| C5 | C6 | N1 | C9 | 65.0° | 154.9° |
| C6 | C5 | C4 | H7 | 177.7° | 180.0° |
| C6 | C5 | C4 | H8 | 62.9° | 60.0° |
| C6 | C5 | H10 | H9 | 119.5° | 120.0° |
| C5 | C6 | C7 | H12 | 64.0° | 60.0° |
| C5 | C6 | C7 | H13 | 176.4° | 180.0° |
| C5 | C6 | N1 | H16 | 174.4° | 81.0° |
| C6 | C7 | C8 | H12 | 120.2° | 120.0° |
| C6 | C7 | C8 | H13 | 120.2° | 120.0° |
| C7 | C6 | N1 | H11 | 117.5° | 120.0° |
| C7 | C6 | N1 | C9 | 170.6° | 85.0° |
| C6 | C7 | C8 | C3 | 55.4° | 60.0° |
| C7 | C6 | C5 | H10 | 62.8° | 60.0° |
| C7 | C6 | C5 | H9 | 177.5° | 180.0° |
| C6 | C7 | H12 | H13 | 119.4° | 120.0° |
| C6 | C7 | C8 | H14 | 175.8° | 60.0° |
| C6 | C7 | C8 | H15 | 65.0° | 180.0° |
| C7 | C6 | N1 | H16 | 50.0° | 39.0° |
| C8 | C7 | C6 | N1 | 178.6° | 180.0° |
| C7 | C8 | C3 | H14 | 120.4° | 120.0° |
| C7 | C8 | C3 | H15 | 120.4° | 120.1° |
| C7 | C8 | C3 | H6 | 61.1° | 60.0° |
| C8 | C7 | C6 | H11 | 60.7° | 60.0° |
| C8 | C7 | H12 | H13 | 119.4° | 120.0° |
| C7 | C8 | H14 | H15 | 118.7° | 120.1° |
| C6 | N1 | C9 | H16 | 120.6° | 124.0° |
| C6 | N1 | C9 | C10 | 139.8° | 180.0° |
| N1 | C6 | C5 | H10 | 61.8° | 60.0° |
| N1 | C6 | C5 | H9 | 57.8° | 60.0° |
| N1 | C6 | C7 | H12 | 61.3° | 60.0° |
| N1 | C6 | C7 | H13 | 58.3° | 60.0° |
| C6 | N1 | C9 | H17 | 99.5° | 60.0° |
| C6 | N1 | C9 | H18 | 19.1° | 60.0° |
| N1 | C9 | C10 | H17 | 120.7° | 120.0° |
| N1 | C9 | C10 | H18 | 120.7° | 120.1° |
| N1 | C9 | C10 | C11 | 28.4° | 180.0° |
| N1 | C9 | C10 | O1 | 149.7° | 62.1° |
| N1 | C9 | C10 | H19 | 91.7° | 58.9° |
| C9 | N1 | C6 | H11 | 53.1° | 35.0° |
| N1 | C9 | H17 | H18 | 117.9° | 120.1° |
| C9 | C10 | C11 | O1 | 124.4° | 119.5° |
| C9 | C10 | C11 | H19 | 119.8° | 121.2° |
| C9 | C10 | C11 | C12 | 154.7° | 121.5° |
| C9 | C10 | O1 | C13 | 149.7° | 145.9° |
| C9 | C10 | O1 | H19 | 118.2° | 121.1° |
| C9 | C10 | C11 | H20 | 86.0° | 119.9° |
| C9 | C10 | C11 | H21 | 35.4° | 2.8° |
| C10 | C9 | H17 | H18 | 117.9° | 119.9° |
| C10 | C9 | N1 | H16 | 19.2° | 56.0° |
| C10 | C11 | C12 | H20 | 119.3° | 118.7° |
| C10 | C11 | C12 | H21 | 119.3° | 118.7° |
| C10 | C11 | C12 | C13 | 25.1° | 20.9° |
| C11 | C10 | O1 | C13 | 23.7° | 26.5° |
| C11 | C10 | O1 | H19 | 115.8° | 119.4° |
| C10 | C11 | H20 | H21 | 122.1° | 122.6° |
| C10 | C11 | C12 | H22 | 94.2° | 139.0° |
| C10 | C11 | C12 | H23 | 144.4° | 97.2° |
| C11 | C10 | C9 | H17 | 92.3° | 60.0° |
| C11 | C10 | C9 | H18 | 149.1° | 60.0° |
| C11 | C12 | C13 | H22 | 119.3° | 118.2° |
| C11 | C12 | C13 | H23 | 119.3° | 118.1° |
| C11 | C12 | C13 | O1 | 11.0° | 37.0° |
| C12 | C11 | C10 | O1 | 30.4° | 2.0° |
| C12 | C11 | C10 | H19 | 85.5° | 117.4° |
| C12 | C11 | H20 | H21 | 122.0° | 122.6° |
| C11 | C12 | H22 | H23 | 122.2° | 123.7° |
| C11 | C12 | C13 | H24 | 130.7° | 81.5° |
| C11 | C12 | C13 | H25 | 108.8° | 155.5° |
| C12 | C13 | O1 | H24 | 119.7° | 118.5° |
| C12 | C13 | O1 | H25 | 119.7° | 118.6° |
| C12 | C13 | O1 | C10 | 7.6° | 40.0° |
| C13 | C12 | C11 | H20 | 144.4° | 97.8° |
| C13 | C12 | C11 | H21 | 94.2° | 139.6° |
| C13 | C12 | H22 | H23 | 122.1° | 123.6° |
| C12 | C13 | H24 | H25 | 120.9° | 123.0° |
| C13 | O1 | C10 | H19 | 92.0° | 92.9° |
| O1 | C13 | C12 | H22 | 108.3° | 155.2° |
| O1 | C13 | C12 | H23 | 130.3° | 81.1° |
| O1 | C13 | H24 | H25 | 120.9° | 122.9° |
| C8 | C3 | C2 | H4 | 172.3° | 175.0° |
| C8 | C3 | C2 | H5 | 53.8° | 55.0° |
| C8 | C3 | C4 | H7 | 175.8° | 180.0° |
| C8 | C3 | C4 | H8 | 64.8° | 60.1° |
| C3 | C8 | C7 | H12 | 64.8° | 60.0° |
| C3 | C8 | C7 | H13 | 175.6° | 180.0° |
| C3 | C8 | H14 | H15 | 118.7° | 119.9° |
| O1 | C10 | C11 | H20 | 149.6° | 120.7° |
| O1 | C10 | C11 | H21 | 88.9° | 116.7° |
| C10 | O1 | C13 | H24 | 112.1° | 78.5° |
| C10 | O1 | C13 | H25 | 127.4° | 158.6° |
| O1 | C10 | C9 | H17 | 29.0° | 57.9° |
| O1 | C10 | C9 | H18 | 89.7° | 177.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.2° | 59.9° |
| H1 | C1 | C2 | H5 | 59.3° | 60.0° |
| H2 | C1 | C2 | H4 | 60.8° | 60.0° |
| H2 | C1 | C2 | H5 | 179.3° | 180.0° |
| H3 | C1 | C2 | H4 | 179.3° | 180.0° |
| H3 | C1 | C2 | H5 | 60.8° | 60.0° |
| H19 | C10 | C11 | H20 | 33.8° | 1.3° |
| H19 | C10 | C11 | H21 | 155.3° | 123.9° |
| H19 | C10 | C9 | H17 | 147.6° | 178.9° |
| H19 | C10 | C9 | H18 | 28.9° | 61.1° |
| H20 | C11 | C12 | H22 | 25.1° | 20.3° |
| H20 | C11 | C12 | H23 | 96.3° | 144.1° |
| H21 | C11 | C12 | H22 | 146.5° | 102.3° |
| H21 | C11 | C12 | H23 | 25.1° | 21.5° |
| H22 | C12 | C13 | H24 | 11.4° | 36.7° |
| H22 | C12 | C13 | H25 | 132.0° | 86.2° |
| H23 | C12 | C13 | H24 | 110.0° | 160.4° |
| H23 | C12 | C13 | H25 | 10.5° | 37.4° |
| H4 | C2 | C3 | H6 | 70.8° | 65.0° |
| H5 | C2 | C3 | H6 | 170.7° | 175.0° |
| H6 | C3 | C4 | H7 | 60.2° | 60.0° |
| H6 | C3 | C4 | H8 | 179.6° | 179.9° |
| H6 | C3 | C8 | H14 | 59.3° | 180.0° |
| H6 | C3 | C8 | H15 | 178.5° | 60.1° |
| H7 | C4 | C5 | H10 | 57.6° | 60.0° |
| H7 | C4 | C5 | H9 | 62.1° | 60.0° |
| H8 | C4 | C5 | H10 | 177.0° | 180.0° |
| H8 | C4 | C5 | H9 | 57.3° | 59.9° |
| H10 | C5 | C6 | H11 | 179.6° | 180.0° |
| H9 | C5 | C6 | H11 | 60.7° | 60.0° |
| H11 | C6 | C7 | H12 | 179.1° | 180.0° |
| H11 | C6 | C7 | H13 | 59.5° | 60.0° |
| H11 | C6 | N1 | H16 | 67.5° | 159.0° |
| H12 | C7 | C8 | H14 | 55.6° | 180.0° |
| H12 | C7 | C8 | H15 | 174.8° | 60.0° |
| H13 | C7 | C8 | H14 | 64.0° | 60.0° |
| H13 | C7 | C8 | H15 | 55.2° | 60.0° |
| H17 | C9 | N1 | H16 | 139.9° | 64.0° |
| H18 | C9 | N1 | H16 | 101.5° | 176.0° |
