A1A3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | N | sing | 1.48Å | 1.47Å | |
| C1 | N | sing | 1.48Å | 1.50Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| N1 | H17 | sing | 1.01Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 107.5° | 110.0° |
| C | C1 | C3 | 112.8° | 109.9° |
| C | C1 | N | 112.5° | 109.9° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C2 | C1 | C3 | 111.9° | 109.9° |
| C2 | C1 | N | 113.2° | 109.9° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C3 | C4 | 106.7° | 103.0° |
| C3 | C1 | N | 98.9° | 107.2° |
| C1 | C3 | H7 | 110.2° | 110.7° |
| C1 | C3 | H6 | 110.1° | 110.7° |
| C3 | C4 | C5 | 104.6° | 101.6° |
| C3 | C4 | H9 | 110.7° | 111.0° |
| C3 | C4 | H8 | 110.7° | 111.0° |
| C4 | C3 | H7 | 110.2° | 110.7° |
| C4 | C3 | H6 | 110.2° | 110.7° |
| C4 | C5 | N | 105.1° | 104.8° |
| C5 | C4 | H9 | 110.6° | 111.0° |
| C5 | C4 | H8 | 110.6° | 111.0° |
| C4 | C5 | H11 | 110.6° | 110.4° |
| C4 | C5 | H10 | 110.6° | 110.4° |
| C5 | N | C1 | 113.2° | 108.6° |
| C5 | N | C6 | 113.3° | 111.0° |
| N | C5 | H11 | 110.6° | 110.4° |
| N | C5 | H10 | 110.5° | 110.4° |
| C1 | N | C6 | 117.6° | 111.0° |
| N | C6 | C7 | 113.5° | 109.4° |
| N | C6 | H12 | 108.5° | 109.5° |
| N | C6 | H13 | 108.5° | 109.5° |
| C6 | C7 | N1 | 111.9° | 109.4° |
| C7 | C6 | H12 | 108.4° | 109.4° |
| C7 | C6 | H13 | 108.4° | 109.5° |
| C6 | C7 | H14 | 108.9° | 109.4° |
| C6 | C7 | H15 | 108.9° | 109.5° |
| C7 | N1 | H18 | 109.5° | 111.0° |
| C7 | N1 | H17 | 109.5° | 111.0° |
| N1 | C7 | H14 | 108.9° | 109.5° |
| N1 | C7 | H15 | 108.9° | 109.5° |
| H18 | N1 | H17 | 109.4° | 110.9° |
| H9 | C4 | H8 | 109.5° | 110.9° |
| H11 | C5 | H10 | 109.5° | 110.4° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H3 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 124.4° | 121.1° |
| C | C1 | C2 | N | 124.9° | 121.1° |
| C | C1 | C3 | N | 119.1° | 119.4° |
| C | C1 | C3 | C4 | 85.7° | 141.7° |
| C | C1 | N | C5 | 94.4° | 118.4° |
| C | C1 | N | C6 | 40.8° | 3.9° |
| C | C1 | C2 | H3 | 180.0° | 59.6° |
| C | C1 | C2 | H4 | 60.0° | 60.3° |
| C | C1 | C2 | H5 | 60.0° | 179.6° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C | C1 | C3 | H7 | 33.8° | 99.9° |
| C | C1 | C3 | H6 | 154.7° | 23.3° |
| C2 | C1 | C3 | N | 119.6° | 119.4° |
| C2 | C1 | C3 | C4 | 152.9° | 97.1° |
| C2 | C1 | N | C5 | 143.5° | 120.4° |
| C2 | C1 | N | C6 | 81.3° | 117.4° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 120.0° | 120.1° |
| C2 | C1 | C | H | 180.0° | 176.0° |
| C2 | C1 | C | H2 | 60.0° | 55.9° |
| C2 | C1 | C | H1 | 60.0° | 64.1° |
| C2 | C1 | C3 | H7 | 87.5° | 21.3° |
| C2 | C1 | C3 | H6 | 33.3° | 144.5° |
| C1 | C3 | C4 | H7 | 119.6° | 118.3° |
| C1 | C3 | C4 | H6 | 119.5° | 118.4° |
| C1 | C3 | C4 | C5 | 31.1° | 35.7° |
| C3 | C1 | N | C5 | 25.0° | 1.0° |
| C3 | C1 | N | C6 | 160.1° | 123.3° |
| C1 | C3 | C4 | H9 | 88.1° | 82.5° |
| C1 | C3 | C4 | H8 | 150.3° | 153.7° |
| C3 | C1 | C2 | H3 | 55.6° | 61.5° |
| C3 | C1 | C2 | H4 | 64.4° | 178.5° |
| C3 | C1 | C2 | H5 | 175.6° | 58.5° |
| C3 | C1 | C | H | 56.2° | 62.9° |
| C3 | C1 | C | H2 | 176.2° | 177.1° |
| C3 | C1 | C | H1 | 63.8° | 57.0° |
| C1 | C3 | H7 | H6 | 121.3° | 123.1° |
| C3 | C4 | C5 | H9 | 119.2° | 118.1° |
| C3 | C4 | C5 | H8 | 119.3° | 118.1° |
| C3 | C4 | C5 | N | 14.9° | 37.1° |
| C4 | C3 | C1 | N | 33.3° | 22.3° |
| C3 | C4 | H9 | H8 | 122.3° | 123.9° |
| C3 | C4 | C5 | H11 | 134.2° | 81.7° |
| C3 | C4 | C5 | H10 | 104.4° | 155.9° |
| C4 | C3 | H7 | H6 | 121.3° | 123.3° |
| C4 | C5 | N | H11 | 119.3° | 118.8° |
| C4 | C5 | N | H10 | 119.3° | 118.8° |
| C4 | C5 | N | C1 | 7.0° | 24.1° |
| C4 | C5 | N | C6 | 144.1° | 146.4° |
| C5 | C4 | H9 | H8 | 122.2° | 123.8° |
| C4 | C5 | H11 | H10 | 122.1° | 122.3° |
| C5 | C4 | C3 | H7 | 150.7° | 154.0° |
| C5 | C4 | C3 | H6 | 88.4° | 82.7° |
| C5 | N | C1 | C6 | 135.2° | 122.3° |
| C5 | N | C6 | C7 | 47.3° | 66.8° |
| N | C5 | C4 | H9 | 104.3° | 81.0° |
| N | C5 | C4 | H8 | 134.1° | 155.2° |
| N | C5 | H11 | H10 | 122.0° | 122.3° |
| C5 | N | C6 | H12 | 167.9° | 53.1° |
| C5 | N | C6 | H13 | 73.2° | 173.2° |
| C1 | N | C6 | C7 | 177.5° | 172.4° |
| C1 | N | C5 | H11 | 112.4° | 94.7° |
| C1 | N | C5 | H10 | 126.3° | 142.9° |
| C1 | N | C6 | H12 | 56.9° | 67.7° |
| C1 | N | C6 | H13 | 61.9° | 52.3° |
| N | C1 | C2 | H3 | 55.1° | 179.2° |
| N | C1 | C2 | H4 | 175.1° | 60.8° |
| N | C1 | C2 | H5 | 64.9° | 59.2° |
| N | C1 | C | H | 54.6° | 54.8° |
| N | C1 | C | H2 | 65.3° | 65.2° |
| N | C1 | C | H1 | 174.7° | 174.8° |
| N | C1 | C3 | H7 | 152.9° | 140.7° |
| N | C1 | C3 | H6 | 86.2° | 96.1° |
| N | C6 | C7 | H12 | 120.6° | 120.0° |
| N | C6 | C7 | H13 | 120.6° | 120.0° |
| N | C6 | C7 | N1 | 78.2° | 180.0° |
| C6 | N | C5 | H11 | 24.8° | 27.5° |
| C6 | N | C5 | H10 | 96.6° | 94.8° |
| N | C6 | H12 | H13 | 118.2° | 120.0° |
| N | C6 | C7 | H14 | 161.4° | 60.0° |
| N | C6 | C7 | H15 | 42.1° | 60.0° |
| C6 | C7 | N1 | H14 | 120.4° | 119.9° |
| C6 | C7 | N1 | H15 | 120.4° | 120.0° |
| C6 | C7 | N1 | H18 | 180.0° | 56.1° |
| C6 | C7 | N1 | H17 | 60.0° | 180.0° |
| C7 | C6 | H12 | H13 | 118.2° | 120.0° |
| C6 | C7 | H14 | H15 | 118.9° | 120.0° |
| C7 | N1 | H18 | H17 | 120.0° | 123.9° |
| N1 | C7 | C6 | H12 | 42.4° | 60.0° |
| N1 | C7 | C6 | H13 | 161.2° | 60.0° |
| N1 | C7 | H14 | H15 | 118.9° | 120.0° |
| H18 | N1 | C7 | H14 | 59.6° | 176.1° |
| H18 | N1 | C7 | H15 | 59.6° | 63.9° |
| H17 | N1 | C7 | H14 | 179.7° | 60.0° |
| H17 | N1 | C7 | H15 | 60.4° | 60.0° |
| H9 | C4 | C5 | H11 | 15.0° | 160.1° |
| H9 | C4 | C5 | H10 | 136.4° | 37.8° |
| H9 | C4 | C3 | H7 | 31.5° | 35.9° |
| H9 | C4 | C3 | H6 | 152.4° | 159.2° |
| H8 | C4 | C5 | H11 | 106.6° | 36.4° |
| H8 | C4 | C5 | H10 | 14.8° | 86.0° |
| H8 | C4 | C3 | H7 | 90.1° | 87.9° |
| H8 | C4 | C3 | H6 | 30.8° | 35.4° |
| H12 | C6 | C7 | H14 | 78.0° | 180.0° |
| H12 | C6 | C7 | H15 | 162.7° | 60.0° |
| H13 | C6 | C7 | H14 | 40.8° | 60.0° |
| H13 | C6 | C7 | H15 | 78.5° | NaN° |
| H3 | C2 | H4 | H5 | 120.0° | 119.9° |
| H | C | H2 | H1 | 120.0° | 120.0° |
