A1A3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| N | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | H16 | sing | 1.01Å | 1.00Å | |
| N1 | H18 | 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 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | 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 | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.7° | 109.5° |
| C | C1 | N | 112.3° | 109.5° |
| C | C1 | H3 | 106.9° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.3° |
| C2 | C1 | N | 111.2° | 109.5° |
| C2 | C1 | H3 | 106.9° | 109.4° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.2° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.6° |
| C3 | C2 | H5 | 108.8° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C3 | C4 | C5 | 110.3° | 109.3° |
| C3 | C4 | H9 | 109.3° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.6° |
| C4 | C3 | H7 | 109.1° | 109.6° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C5 | N | 111.8° | 109.5° |
| C5 | C4 | H9 | 109.2° | 109.5° |
| C5 | C4 | H8 | 109.3° | 109.5° |
| C4 | C5 | H11 | 108.9° | 109.5° |
| C4 | C5 | H10 | 108.9° | 109.4° |
| C5 | N | C1 | 112.6° | 111.2° |
| C5 | N | C6 | 111.1° | 111.0° |
| N | C5 | H11 | 108.9° | 109.5° |
| N | C5 | H10 | 108.9° | 109.5° |
| C1 | N | C6 | 113.5° | 111.0° |
| N | C1 | H3 | 107.5° | 109.4° |
| N | C6 | C7 | 113.9° | 109.5° |
| N | C6 | H13 | 108.4° | 109.5° |
| N | C6 | H12 | 108.4° | 109.5° |
| C6 | C7 | N1 | 111.4° | 109.5° |
| C7 | C6 | H13 | 108.4° | 109.4° |
| C7 | C6 | H12 | 108.3° | 109.5° |
| C6 | C7 | H14 | 109.0° | 109.5° |
| C6 | C7 | H15 | 109.0° | 109.5° |
| C7 | N1 | H16 | 109.5° | 111.0° |
| C7 | N1 | H18 | 109.5° | 111.0° |
| N1 | C7 | H14 | 109.0° | 109.5° |
| N1 | C7 | H15 | 109.0° | 109.4° |
| H16 | N1 | H18 | 109.5° | 111.0° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H11 | C5 | H10 | 109.5° | 109.5° |
| H13 | C6 | H12 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| 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° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 126.4° | 120.1° |
| C | C1 | C2 | H3 | 116.6° | 120.0° |
| C | C1 | C2 | C3 | 178.8° | 179.2° |
| C | C1 | N | C5 | 179.5° | 178.2° |
| C | C1 | N | H3 | 117.3° | 120.0° |
| C | C1 | N | C6 | 52.3° | 54.1° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C | C1 | C2 | H5 | 58.4° | 59.2° |
| C | C1 | C2 | H4 | 60.8° | 60.8° |
| C1 | C2 | C3 | H5 | 120.4° | 119.9° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 52.8° | 57.7° |
| C2 | C1 | N | C5 | 54.5° | 61.7° |
| C2 | C1 | N | H3 | 116.7° | 119.9° |
| C2 | C1 | N | C6 | 178.3° | 174.2° |
| C2 | C1 | C | H | 180.0° | 67.2° |
| C2 | C1 | C | H2 | 60.0° | 172.8° |
| C2 | C1 | C | H1 | 60.0° | 52.7° |
| C1 | C2 | C3 | H7 | 173.0° | 62.3° |
| C1 | C2 | C3 | H6 | 67.4° | 177.6° |
| C1 | C2 | H5 | H4 | 118.7° | 120.1° |
| C2 | C3 | C4 | H7 | 120.2° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | C5 | 54.1° | 57.7° |
| C3 | C2 | C1 | N | 52.4° | 59.1° |
| C2 | C3 | C4 | H9 | 66.0° | 177.6° |
| C2 | C3 | C4 | H8 | 174.2° | 62.3° |
| C3 | C2 | C1 | H3 | 64.6° | 60.8° |
| C2 | C3 | H7 | H6 | 119.4° | 120.2° |
| C3 | C2 | H5 | H4 | 118.7° | 120.1° |
| C3 | C4 | C5 | H9 | 120.1° | 120.0° |
| C3 | C4 | C5 | H8 | 120.1° | 120.0° |
| C3 | C4 | C5 | N | 56.6° | 59.2° |
| C3 | C4 | H9 | H8 | 119.6° | 120.2° |
| C3 | C4 | C5 | H11 | 176.9° | 179.2° |
| C3 | C4 | C5 | H10 | 63.8° | 60.8° |
| C4 | C3 | H7 | H6 | 119.4° | 120.1° |
| C4 | C3 | C2 | H5 | 67.6° | 62.3° |
| C4 | C3 | C2 | H4 | 173.2° | 177.6° |
| C4 | C5 | N | H11 | 120.4° | 120.0° |
| C4 | C5 | N | H10 | 120.3° | 119.9° |
| C4 | C5 | N | C1 | 57.3° | 61.7° |
| C4 | C5 | N | C6 | 174.2° | 174.2° |
| C5 | C4 | H9 | H8 | 119.6° | 120.0° |
| C4 | C5 | H11 | H10 | 118.9° | 120.0° |
| C5 | C4 | C3 | H7 | 174.3° | 62.3° |
| C5 | C4 | C3 | H6 | 66.1° | 177.6° |
| C5 | N | C1 | C6 | 127.2° | 124.1° |
| C5 | N | C6 | C7 | 69.4° | 70.9° |
| N | C5 | C4 | H9 | 63.6° | 179.1° |
| N | C5 | C4 | H8 | 176.7° | 60.8° |
| N | C5 | H11 | H10 | 118.9° | 120.0° |
| C5 | N | C6 | H13 | 51.2° | 169.1° |
| C5 | N | C6 | H12 | 169.9° | 49.1° |
| C5 | N | C1 | H3 | 62.2° | 58.2° |
| C1 | N | C6 | C7 | 162.6° | 164.9° |
| C1 | N | C5 | H11 | 177.7° | 178.2° |
| C1 | N | C5 | H10 | 63.0° | 58.2° |
| C1 | N | C6 | H13 | 76.8° | 44.9° |
| C1 | N | C6 | H12 | 41.9° | 75.1° |
| N | C1 | C | H | 54.3° | 52.8° |
| N | C1 | C | H2 | 174.3° | 67.2° |
| N | C1 | C | H1 | 65.8° | 172.8° |
| N | C1 | C2 | H5 | 68.0° | 60.8° |
| N | C1 | C2 | H4 | 172.8° | 179.1° |
| N | C6 | C7 | H13 | 120.7° | 120.0° |
| N | C6 | C7 | H12 | 120.7° | 120.0° |
| N | C6 | C7 | N1 | 170.5° | 180.0° |
| C6 | N | C5 | H11 | 53.8° | 54.1° |
| C6 | N | C5 | H10 | 65.4° | 65.9° |
| N | C6 | H13 | H12 | 118.0° | 120.0° |
| N | C6 | C7 | H14 | 69.2° | 60.0° |
| N | C6 | C7 | H15 | 50.2° | 60.0° |
| C6 | N | C1 | H3 | 65.0° | 65.9° |
| C6 | C7 | N1 | H14 | 120.3° | 120.0° |
| C6 | C7 | N1 | H15 | 120.3° | 120.0° |
| C6 | C7 | N1 | H16 | 180.0° | 180.0° |
| C6 | C7 | N1 | H18 | 60.0° | 56.1° |
| C7 | C6 | H13 | H12 | 118.0° | 120.0° |
| C6 | C7 | H14 | H15 | 119.1° | 120.0° |
| C7 | N1 | H16 | H18 | 120.0° | 123.9° |
| N1 | C7 | C6 | H13 | 49.9° | 60.0° |
| N1 | C7 | C6 | H12 | 68.8° | 60.0° |
| N1 | C7 | H14 | H15 | 119.1° | 120.0° |
| H16 | N1 | C7 | H14 | 59.8° | 59.9° |
| H16 | N1 | C7 | H15 | 59.7° | 60.0° |
| H18 | N1 | C7 | H14 | 179.8° | 64.0° |
| H18 | N1 | C7 | H15 | 60.3° | 176.1° |
| H9 | C4 | C5 | H11 | 56.8° | 60.8° |
| H9 | C4 | C5 | H10 | 176.1° | 59.2° |
| H9 | C4 | C3 | H7 | 54.2° | 57.6° |
| H9 | C4 | C3 | H6 | 173.8° | 62.5° |
| H8 | C4 | C5 | H11 | 63.0° | 59.2° |
| H8 | C4 | C5 | H10 | 56.3° | 179.2° |
| H8 | C4 | C3 | H7 | 65.5° | 177.8° |
| H8 | C4 | C3 | H6 | 54.0° | 57.7° |
| H13 | C6 | C7 | H14 | 170.1° | 180.0° |
| H13 | C6 | C7 | H15 | 70.4° | 60.0° |
| H12 | C6 | C7 | H14 | 51.5° | 60.0° |
| H12 | C6 | C7 | H15 | 170.9° | 180.0° |
| H3 | C1 | C | H | 63.4° | 172.8° |
| H3 | C1 | C | H2 | 56.6° | 52.8° |
| H3 | C1 | C | H1 | 176.6° | 67.3° |
| H3 | C1 | C2 | H5 | 175.0° | 179.2° |
| H3 | C1 | C2 | H4 | 55.8° | 59.2° |
| H | C | H2 | H1 | 120.0° | 119.9° |
| H7 | C3 | C2 | H5 | 52.6° | 177.8° |
| H7 | C3 | C2 | H4 | 66.6° | 57.7° |
| H6 | C3 | C2 | H5 | 172.2° | 57.7° |
| H6 | C3 | C2 | H4 | 53.0° | 62.5° |
