A1AYC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.42Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C11 | C12 | sing | 1.55Å | 1.50Å | |
| C12 | C13 | sing | 1.54Å | 1.51Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 105.6° | 109.5° |
| C1 | C2 | C4 | 110.1° | 109.5° |
| C1 | C2 | C5 | 111.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C3 | C2 | C4 | 106.1° | 109.5° |
| C3 | C2 | C5 | 111.3° | 109.5° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| C2 | C3 | H31 | 109.4° | 109.4° |
| C2 | C3 | H32 | 109.5° | 109.5° |
| C4 | C2 | C5 | 112.0° | 109.4° |
| C2 | C4 | H43 | 109.5° | 109.5° |
| C2 | C4 | H41 | 109.4° | 109.5° |
| C2 | C4 | H42 | 109.5° | 109.4° |
| C2 | C5 | C6 | 131.9° | 124.5° |
| C2 | C5 | S1 | 117.1° | 124.6° |
| C6 | C5 | S1 | 111.0° | 110.9° |
| C5 | C6 | C7 | 113.7° | 115.1° |
| C5 | C6 | H6 | 123.2° | 122.4° |
| C5 | S1 | C8 | 93.2° | 91.6° |
| C6 | C7 | C8 | 111.5° | 113.3° |
| C7 | C6 | H6 | 123.2° | 122.4° |
| C6 | C7 | H7 | 124.2° | 123.4° |
| C7 | C8 | S1 | 110.2° | 109.1° |
| C7 | C8 | C9 | 127.5° | 125.5° |
| C8 | C7 | H7 | 124.2° | 123.3° |
| S1 | C8 | C9 | 122.2° | 125.4° |
| C8 | C9 | O1 | 121.0° | 119.9° |
| C8 | C9 | N1 | 117.7° | 120.0° |
| O1 | C9 | N1 | 121.2° | 120.0° |
| C9 | N1 | C10 | 126.7° | 125.6° |
| C9 | N1 | C13 | 123.3° | 125.7° |
| C10 | N1 | C13 | 110.0° | 108.7° |
| N1 | C10 | C11 | 101.1° | 104.8° |
| N1 | C10 | H102 | 111.5° | 110.4° |
| N1 | C10 | H103 | 111.5° | 110.5° |
| N1 | C13 | C12 | 102.8° | 107.3° |
| N1 | C13 | H133 | 111.1° | 109.9° |
| N1 | C13 | H132 | 111.1° | 110.0° |
| C10 | C11 | C12 | 100.5° | 101.6° |
| C10 | C11 | H112 | 111.7° | 111.0° |
| C10 | C11 | H113 | 111.7° | 111.1° |
| C11 | C10 | H102 | 111.5° | 110.4° |
| C11 | C10 | H103 | 111.5° | 110.4° |
| C11 | C12 | C13 | 102.3° | 102.9° |
| C12 | C11 | H112 | 111.7° | 111.0° |
| C12 | C11 | H113 | 111.7° | 111.0° |
| C11 | C12 | H122 | 111.2° | 110.7° |
| C11 | C12 | H123 | 111.2° | 110.8° |
| C13 | C12 | H122 | 111.2° | 110.7° |
| C13 | C12 | H123 | 111.2° | 110.7° |
| C12 | C13 | H133 | 111.1° | 109.9° |
| C12 | C13 | H132 | 111.1° | 109.9° |
| H112 | C11 | H113 | 109.5° | 110.9° |
| H122 | C12 | H123 | 109.5° | 110.7° |
| H133 | C13 | H132 | 109.5° | 109.9° |
| H43 | C4 | H41 | 109.5° | 109.5° |
| H43 | C4 | H42 | 109.5° | 109.4° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H13 | C1 | H11 | 109.4° | 109.4° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.4° | 110.3° |
| H33 | C3 | H31 | 109.5° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 116.9° | 120.0° |
| C1 | C2 | C3 | C5 | 121.0° | 120.0° |
| C1 | C2 | C4 | C5 | 124.6° | 120.0° |
| C1 | C2 | C5 | C6 | 153.0° | 60.0° |
| C1 | C2 | C5 | S1 | 22.7° | 120.2° |
| C1 | C2 | C4 | H43 | 180.0° | 59.9° |
| C1 | C2 | C4 | H41 | 60.0° | 180.0° |
| C1 | C2 | C4 | H42 | 60.0° | 60.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H33 | 180.0° | 60.0° |
| C1 | C2 | C3 | H31 | 60.0° | 180.0° |
| C1 | C2 | C3 | H32 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 121.6° | 120.0° |
| C3 | C2 | C5 | C6 | 89.5° | 60.0° |
| C3 | C2 | C5 | S1 | 94.8° | 119.7° |
| C3 | C2 | C4 | H43 | 66.2° | 180.0° |
| C3 | C2 | C4 | H41 | 173.8° | 60.0° |
| C3 | C2 | C4 | H42 | 53.8° | 60.0° |
| C3 | C2 | C1 | H13 | 180.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 180.0° |
| C3 | C2 | C1 | H11 | 60.0° | 60.0° |
| C2 | C3 | H33 | H31 | 120.0° | 120.0° |
| C2 | C3 | H33 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 120.0° | 120.0° |
| C4 | C2 | C5 | C6 | 29.1° | 180.0° |
| C4 | C2 | C5 | S1 | 146.6° | 0.3° |
| C2 | C4 | H43 | H41 | 120.0° | 120.0° |
| C2 | C4 | H43 | H42 | 120.0° | 119.9° |
| C2 | C4 | H41 | H42 | 120.0° | 120.0° |
| C4 | C2 | C1 | H13 | 65.8° | 180.0° |
| C4 | C2 | C1 | H12 | 174.2° | 60.0° |
| C4 | C2 | C1 | H11 | 54.2° | 60.1° |
| C4 | C2 | C3 | H33 | 63.1° | 60.0° |
| C4 | C2 | C3 | H31 | 57.0° | 60.0° |
| C4 | C2 | C3 | H32 | 176.9° | 180.0° |
| C2 | C5 | C6 | S1 | 175.9° | 179.8° |
| C2 | C5 | C6 | C7 | 179.4° | 180.0° |
| C2 | C5 | S1 | C8 | 177.1° | 179.9° |
| C5 | C2 | C4 | H43 | 55.4° | 60.0° |
| C5 | C2 | C4 | H41 | 64.6° | 60.0° |
| C5 | C2 | C4 | H42 | 175.4° | 180.0° |
| C5 | C2 | C1 | H13 | 59.1° | 60.1° |
| C5 | C2 | C1 | H12 | 60.9° | 60.0° |
| C5 | C2 | C1 | H11 | 179.1° | 180.0° |
| C5 | C2 | C3 | H33 | 59.0° | 180.0° |
| C5 | C2 | C3 | H31 | 179.0° | 60.0° |
| C5 | C2 | C3 | H32 | 61.0° | 60.0° |
| C2 | C5 | C6 | H6 | 0.6° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | S1 | C8 | 6.4° | 0.3° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| S1 | C5 | C6 | C7 | 4.8° | 0.2° |
| C5 | S1 | C8 | C7 | 6.2° | 0.3° |
| C5 | S1 | C8 | C9 | 177.2° | 180.0° |
| S1 | C5 | C6 | H6 | 175.2° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | S1 | 4.6° | 0.3° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C7 | C8 | S1 | C9 | 176.6° | 179.7° |
| C7 | C8 | C9 | O1 | 98.0° | 0.0° |
| C7 | C8 | C9 | N1 | 84.6° | 180.0° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| S1 | C8 | C9 | O1 | 77.9° | 179.7° |
| S1 | C8 | C9 | N1 | 99.4° | 0.3° |
| S1 | C8 | C7 | H7 | 175.5° | 179.8° |
| C8 | C9 | O1 | N1 | 177.3° | 180.0° |
| C8 | C9 | N1 | C10 | 156.3° | 180.0° |
| C8 | C9 | N1 | C13 | 20.9° | 0.0° |
| C9 | C8 | C7 | H7 | 0.9° | 0.1° |
| O1 | C9 | N1 | C10 | 21.0° | 0.0° |
| O1 | C9 | N1 | C13 | 161.7° | 180.0° |
| C9 | N1 | C10 | C13 | 177.5° | 180.0° |
| C9 | N1 | C10 | C11 | 153.3° | 155.9° |
| C9 | N1 | C13 | C12 | 177.7° | 178.9° |
| C9 | N1 | C13 | H133 | 58.8° | 59.5° |
| C9 | N1 | C13 | H132 | 63.3° | 61.6° |
| C9 | N1 | C10 | H102 | 34.7° | 85.3° |
| C9 | N1 | C10 | H103 | 88.0° | 36.9° |
| N1 | C10 | C11 | H102 | 118.6° | 118.8° |
| N1 | C10 | C11 | H103 | 118.7° | 119.0° |
| N1 | C10 | C11 | C12 | 43.3° | 37.0° |
| C10 | N1 | C13 | C12 | 4.6° | 1.1° |
| N1 | C10 | C11 | H112 | 75.2° | 155.1° |
| N1 | C10 | C11 | H113 | 161.9° | 81.1° |
| C10 | N1 | C13 | H133 | 123.5° | 120.5° |
| C10 | N1 | C13 | H132 | 114.3° | 118.4° |
| N1 | C10 | H102 | H103 | 123.9° | 122.4° |
| C13 | N1 | C10 | C11 | 24.2° | 24.2° |
| N1 | C13 | C12 | C11 | 32.1° | 22.2° |
| N1 | C13 | C12 | H133 | 118.9° | 119.4° |
| N1 | C13 | C12 | H132 | 118.9° | 119.6° |
| N1 | C13 | C12 | H122 | 150.9° | 140.5° |
| N1 | C13 | C12 | H123 | 86.7° | 96.2° |
| N1 | C13 | H133 | H132 | 123.1° | 121.2° |
| C13 | N1 | C10 | H102 | 142.8° | 94.7° |
| C13 | N1 | C10 | H103 | 94.5° | 143.1° |
| C10 | C11 | C12 | H112 | 118.5° | 118.0° |
| C10 | C11 | C12 | H113 | 118.5° | 118.2° |
| C10 | C11 | C12 | C13 | 47.1° | 35.5° |
| C10 | C11 | H112 | H113 | 124.2° | 124.0° |
| C10 | C11 | C12 | H122 | 166.0° | 153.9° |
| C10 | C11 | C12 | H123 | 71.7° | 82.9° |
| C11 | C10 | H102 | H103 | 123.9° | 122.2° |
| C11 | C12 | C13 | H122 | 118.8° | 118.4° |
| C11 | C12 | C13 | H123 | 118.8° | 118.4° |
| C12 | C11 | H112 | H113 | 124.2° | 123.9° |
| C11 | C12 | H122 | H123 | 123.3° | 123.3° |
| C11 | C12 | C13 | H133 | 151.0° | 97.2° |
| C11 | C12 | C13 | H132 | 86.8° | 141.8° |
| C12 | C11 | C10 | H102 | 162.0° | 81.8° |
| C12 | C11 | C10 | H103 | 75.3° | 156.0° |
| C13 | C12 | C11 | H112 | 71.4° | 153.5° |
| C13 | C12 | C11 | H113 | 165.7° | 82.7° |
| C13 | C12 | H122 | H123 | 123.3° | 123.2° |
| C12 | C13 | H133 | H132 | 123.1° | 121.0° |
| H112 | C11 | C12 | H122 | 47.5° | 88.1° |
| H112 | C11 | C12 | H123 | 169.8° | 35.2° |
| H112 | C11 | C10 | H102 | 43.5° | 36.2° |
| H112 | C11 | C10 | H103 | 166.2° | 86.0° |
| H113 | C11 | C12 | H122 | 75.5° | 35.7° |
| H113 | C11 | C12 | H123 | 46.8° | 159.0° |
| H113 | C11 | C10 | H102 | 79.5° | 160.1° |
| H113 | C11 | C10 | H103 | 43.2° | 37.9° |
| H122 | C12 | C13 | H133 | 90.1° | 21.1° |
| H122 | C12 | C13 | H132 | 32.0° | 99.8° |
| H123 | C12 | C13 | H133 | 32.2° | 144.4° |
| H123 | C12 | C13 | H132 | 154.3° | 23.4° |
| H43 | C4 | H41 | H42 | 120.0° | 120.0° |
| H13 | C1 | H12 | H11 | 119.9° | 120.0° |
| H33 | C3 | H31 | H32 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
