A1AKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.35Å | 1.36Å | |
| C2 | O | doub | 1.22Å | 1.22Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| 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 | N | C1 | 114.4° | 120.0° |
| C | N | C2 | 116.9° | 120.0° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.4° | 109.4° |
| C1 | N | C2 | 128.6° | 120.0° |
| N | C1 | H3 | 109.5° | 109.4° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.4° | 109.5° |
| N | C2 | O | 120.8° | 120.0° |
| N | C2 | N1 | 118.2° | 120.0° |
| O | C2 | N1 | 121.0° | 120.0° |
| C2 | N1 | C3 | 127.0° | 120.9° |
| C2 | N1 | C6 | 118.2° | 120.9° |
| N1 | C3 | C4 | 111.7° | 108.5° |
| C3 | N1 | C6 | 114.6° | 118.2° |
| N1 | C3 | H7 | 108.9° | 109.6° |
| N1 | C3 | H6 | 108.9° | 109.6° |
| C3 | C4 | N2 | 110.1° | 109.4° |
| C3 | C4 | H9 | 109.3° | 109.7° |
| C3 | C4 | H8 | 109.3° | 109.3° |
| C4 | C3 | H7 | 108.9° | 109.6° |
| C4 | C3 | H6 | 108.9° | 109.7° |
| C4 | N2 | C5 | 110.8° | 111.1° |
| N2 | C4 | H9 | 109.3° | 109.5° |
| N2 | C4 | H8 | 109.3° | 109.5° |
| C4 | N2 | H15 | 109.1° | 111.0° |
| N2 | C5 | C6 | 109.9° | 109.4° |
| N2 | C5 | H12 | 109.4° | 109.5° |
| N2 | C5 | H11 | 109.4° | 109.4° |
| C5 | N2 | H15 | 109.1° | 111.1° |
| C5 | C6 | N1 | 111.8° | 108.5° |
| C6 | C5 | H12 | 109.3° | 109.5° |
| C6 | C5 | H11 | 109.3° | 109.5° |
| C5 | C6 | H14 | 108.9° | 109.6° |
| C5 | C6 | H13 | 108.9° | 109.6° |
| N1 | C6 | H14 | 108.9° | 109.6° |
| N1 | C6 | H13 | 108.9° | 109.6° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H12 | C5 | H11 | 109.5° | 109.5° |
| H14 | C6 | H13 | 109.4° | 109.8° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 176.0° | 180.0° |
| C | N | C2 | O | 23.3° | 170.3° |
| C | N | C2 | N1 | 157.6° | 9.7° |
| C | N | C1 | H3 | 180.0° | 90.0° |
| C | N | C1 | H4 | 60.0° | 30.0° |
| C | N | C1 | H5 | 60.0° | 150.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| C1 | N | C2 | O | 152.6° | 9.8° |
| C1 | N | C2 | N1 | 26.5° | 170.3° |
| N | C1 | H3 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | N | C | H2 | 180.0° | 96.3° |
| C1 | N | C | H1 | 60.0° | 23.7° |
| C1 | N | C | H | 60.0° | 143.7° |
| N | C2 | O | N1 | 179.1° | 179.9° |
| N | C2 | N1 | C3 | 60.0° | 150.9° |
| N | C2 | N1 | C6 | 115.0° | 29.4° |
| C2 | N | C1 | H3 | 4.0° | 89.9° |
| C2 | N | C1 | H4 | 124.0° | 150.1° |
| C2 | N | C1 | H5 | 116.0° | 30.1° |
| C2 | N | C | H2 | 3.5° | 83.8° |
| C2 | N | C | H1 | 116.5° | 156.2° |
| C2 | N | C | H | 123.5° | 36.3° |
| O | C2 | N1 | C3 | 120.9° | 29.2° |
| O | C2 | N1 | C6 | 64.1° | 150.5° |
| C2 | N1 | C3 | C6 | 175.1° | 179.7° |
| C2 | N1 | C3 | C4 | 136.2° | 128.8° |
| C2 | N1 | C6 | C5 | 135.3° | 128.8° |
| C2 | N1 | C6 | H14 | 15.0° | 9.0° |
| C2 | N1 | C6 | H13 | 104.3° | 111.5° |
| C2 | N1 | C3 | H7 | 15.9° | 111.5° |
| C2 | N1 | C3 | H6 | 103.4° | 9.1° |
| N1 | C3 | C4 | H7 | 120.3° | 119.7° |
| N1 | C3 | C4 | H6 | 120.3° | 119.7° |
| N1 | C3 | C4 | N2 | 53.2° | 53.8° |
| C3 | N1 | C6 | C5 | 49.1° | 50.9° |
| N1 | C3 | C4 | H9 | 66.9° | 66.3° |
| N1 | C3 | C4 | H8 | 173.3° | 173.7° |
| C3 | N1 | C6 | H14 | 169.4° | 170.6° |
| C3 | N1 | C6 | H13 | 71.3° | 68.8° |
| N1 | C3 | H7 | H6 | 119.0° | 120.5° |
| C3 | C4 | N2 | H9 | 120.1° | 120.2° |
| C3 | C4 | N2 | H8 | 120.1° | 119.8° |
| C3 | C4 | N2 | C5 | 60.2° | 63.3° |
| C4 | C3 | N1 | C6 | 48.7° | 50.9° |
| C3 | C4 | H9 | H8 | 119.7° | 119.9° |
| C3 | C4 | N2 | H15 | 179.6° | 60.8° |
| C4 | C3 | H7 | H6 | 119.0° | 120.5° |
| C4 | N2 | C5 | H15 | 120.2° | 124.1° |
| C4 | N2 | C5 | C6 | 60.4° | 63.4° |
| N2 | C4 | H9 | H8 | 119.7° | 120.0° |
| C4 | N2 | C5 | H12 | 59.6° | 56.7° |
| C4 | N2 | C5 | H11 | 179.5° | 176.7° |
| N2 | C4 | C3 | H7 | 173.5° | 65.9° |
| N2 | C4 | C3 | H6 | 67.1° | 173.5° |
| N2 | C5 | C6 | H12 | 120.1° | 120.1° |
| N2 | C5 | C6 | H11 | 120.1° | 119.9° |
| N2 | C5 | C6 | N1 | 53.9° | 53.9° |
| C5 | N2 | C4 | H9 | 59.9° | 56.9° |
| C5 | N2 | C4 | H8 | 179.7° | 176.9° |
| N2 | C5 | H12 | H11 | 119.8° | 119.9° |
| N2 | C5 | C6 | H14 | 174.2° | 173.7° |
| N2 | C5 | C6 | H13 | 66.5° | 65.8° |
| C5 | C6 | N1 | H14 | 120.4° | 119.7° |
| C5 | C6 | N1 | H13 | 120.4° | 119.7° |
| C6 | C5 | H12 | H11 | 119.8° | 120.1° |
| C5 | C6 | H14 | H13 | 118.9° | 120.5° |
| C6 | C5 | N2 | H15 | 179.4° | 60.8° |
| N1 | C6 | C5 | H12 | 66.2° | 66.2° |
| N1 | C6 | C5 | H11 | 174.0° | 173.8° |
| N1 | C6 | H14 | H13 | 118.9° | 120.5° |
| C6 | N1 | C3 | H7 | 169.0° | 68.8° |
| C6 | N1 | C3 | H6 | 71.7° | 170.6° |
| H9 | C4 | N2 | H15 | 60.3° | 179.0° |
| H9 | C4 | C3 | H7 | 53.4° | 174.0° |
| H9 | C4 | C3 | H6 | 172.8° | 53.5° |
| H8 | C4 | N2 | H15 | 59.5° | 58.9° |
| H8 | C4 | C3 | H7 | 66.3° | 54.0° |
| H8 | C4 | C3 | H6 | 53.0° | 66.6° |
| H12 | C5 | C6 | H14 | 54.2° | 53.6° |
| H12 | C5 | C6 | H13 | 173.4° | 174.1° |
| H12 | C5 | N2 | H15 | 60.6° | 179.2° |
| H11 | C5 | C6 | H14 | 65.7° | 66.5° |
| H11 | C5 | C6 | H13 | 53.6° | 54.1° |
| H11 | C5 | N2 | H15 | 59.3° | 59.2° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H2 | C | H1 | H | 120.0° | 120.1° |
