AGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | N | sing | 1.45Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| C6 | O | sing | 1.43Å | 1.41Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| N1 | HA | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| O | HB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | C3 | 108.8° | 109.5° |
| O2 | C4 | C5 | 109.3° | 109.5° |
| C4 | O2 | H2 | 109.5° | 114.0° |
| O2 | C4 | H4 | 110.3° | 109.5° |
| C3 | C4 | C5 | 110.9° | 109.1° |
| C4 | C3 | O1 | 110.3° | 109.5° |
| C4 | C3 | C2 | 110.0° | 109.1° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C4 | C5 | N | 108.8° | 109.3° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C4 | C5 | H5 | 110.6° | 109.5° |
| O1 | C3 | C2 | 109.8° | 109.5° |
| O1 | C3 | H3 | 109.8° | 109.5° |
| C3 | O1 | H1 | 109.5° | 114.0° |
| C3 | C2 | N1 | 104.6° | 109.3° |
| C2 | C3 | H3 | 108.5° | 109.6° |
| C3 | C2 | H21C | 110.7° | 109.5° |
| C3 | C2 | H22C | 110.7° | 109.5° |
| C2 | N1 | N | 110.0° | 111.1° |
| N1 | C2 | H21C | 110.7° | 109.5° |
| N1 | C2 | H22C | 110.7° | 109.5° |
| C2 | N1 | HA | 109.3° | 111.0° |
| N1 | N | C5 | 112.3° | 111.1° |
| N | N1 | HA | 109.4° | 111.0° |
| N1 | N | H | 108.8° | 111.0° |
| C6 | C5 | N | 104.8° | 109.5° |
| C5 | C6 | O | 110.7° | 109.5° |
| C6 | C5 | H5 | 110.9° | 109.5° |
| C5 | C6 | H61C | 109.2° | 109.4° |
| C5 | C6 | H62C | 109.1° | 109.4° |
| N | C5 | H5 | 111.4° | 109.5° |
| C5 | N | H | 108.8° | 111.0° |
| O | C6 | H61C | 109.1° | 109.5° |
| O | C6 | H62C | 109.2° | 109.5° |
| C6 | O | HB | 109.5° | 114.0° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | C3 | C5 | 120.3° | 119.9° |
| O2 | C4 | C3 | H4 | 120.2° | 120.1° |
| O2 | C4 | C5 | H4 | 120.5° | 120.1° |
| O2 | C4 | C3 | O1 | 56.9° | 56.7° |
| O2 | C4 | C3 | C2 | 64.3° | 63.2° |
| O2 | C4 | C5 | C6 | 45.2° | 57.7° |
| O2 | C4 | C5 | N | 69.1° | 62.2° |
| O2 | C4 | C3 | H3 | 177.2° | 176.8° |
| O2 | C4 | C5 | H5 | 168.2° | 177.9° |
| C3 | C4 | C5 | H4 | 119.6° | 120.0° |
| C4 | C3 | O1 | C2 | 121.3° | 119.7° |
| C4 | C3 | O1 | H3 | 119.5° | 120.1° |
| C4 | C3 | C2 | H3 | 118.5° | 119.9° |
| C4 | C3 | C2 | N1 | 61.4° | 57.7° |
| C3 | C4 | C5 | C6 | 165.2° | 177.6° |
| C3 | C4 | C5 | N | 50.9° | 57.7° |
| C3 | C4 | O2 | H2 | 180.0° | 60.0° |
| C3 | C4 | C5 | H5 | 71.9° | 62.2° |
| C4 | C3 | O1 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H21C | 57.9° | 62.3° |
| C4 | C3 | C2 | H22C | 179.4° | 177.7° |
| C5 | C4 | C3 | O1 | 177.2° | 176.6° |
| C5 | C4 | C3 | C2 | 56.0° | 56.7° |
| C4 | C5 | N | N1 | 56.5° | 60.0° |
| C4 | C5 | C6 | N | 116.9° | 119.9° |
| C4 | C5 | C6 | H5 | 122.8° | 120.1° |
| C4 | C5 | N | H5 | 122.2° | 119.9° |
| C4 | C5 | C6 | O | 153.6° | 175.0° |
| C5 | C4 | O2 | H2 | 58.7° | 179.6° |
| C5 | C4 | C3 | H3 | 62.5° | 63.3° |
| C4 | C5 | N | H | 64.0° | 64.0° |
| C4 | C5 | C6 | H61C | 33.5° | 55.0° |
| C4 | C5 | C6 | H62C | 86.2° | 65.0° |
| O1 | C3 | C2 | H3 | 120.0° | 120.2° |
| O1 | C3 | C2 | N1 | 177.1° | 177.6° |
| O1 | C3 | C4 | H4 | 63.3° | 63.4° |
| O1 | C3 | C2 | H21C | 63.6° | 57.7° |
| O1 | C3 | C2 | H22C | 57.9° | 62.4° |
| C3 | C2 | N1 | H21C | 119.2° | 119.9° |
| C3 | C2 | N1 | H22C | 119.2° | 120.0° |
| C3 | C2 | N1 | N | 66.6° | 60.0° |
| C2 | C3 | C4 | H4 | 175.5° | 176.6° |
| C2 | C3 | O1 | H1 | 58.7° | 60.3° |
| C3 | C2 | H21C | H22C | 122.2° | 120.1° |
| C3 | C2 | N1 | HA | 173.2° | 175.9° |
| C2 | N1 | N | HA | 120.1° | 124.0° |
| C2 | N1 | N | C5 | 66.8° | 62.1° |
| N1 | C2 | C3 | H3 | 57.1° | 62.2° |
| N1 | C2 | H21C | H22C | 122.2° | 120.1° |
| C2 | N1 | N | H | 53.7° | 61.9° |
| N1 | N | C5 | C6 | 174.2° | 180.0° |
| N1 | N | C5 | H | 120.4° | 124.0° |
| N1 | N | C5 | H5 | 65.8° | 59.9° |
| N | N1 | C2 | H21C | 52.6° | 59.9° |
| N | N1 | C2 | H22C | 174.1° | 180.0° |
| C6 | C5 | N | H5 | 120.0° | 120.1° |
| C5 | C6 | O | H61C | 120.2° | 120.0° |
| C5 | C6 | O | H62C | 120.2° | 120.0° |
| C6 | C5 | C4 | H4 | 75.3° | 62.4° |
| C6 | C5 | N | H | 53.8° | 56.0° |
| C5 | C6 | H61C | H62C | 119.4° | 119.9° |
| C5 | C6 | O | HB | 180.0° | 180.0° |
| N | C5 | C6 | O | 89.5° | 65.1° |
| N | C5 | C4 | H4 | 170.4° | 177.6° |
| C5 | N | N1 | HA | 173.2° | 173.9° |
| N | C5 | C6 | H61C | 150.3° | 174.9° |
| N | C5 | C6 | H62C | 30.7° | 54.9° |
| O | C6 | C5 | H5 | 30.8° | 54.9° |
| O | C6 | H61C | H62C | 119.4° | 120.1° |
| H2 | O2 | C4 | H4 | 60.8° | 60.2° |
| H4 | C4 | C3 | H3 | 57.0° | 56.7° |
| H4 | C4 | C5 | H5 | 47.7° | 57.7° |
| H3 | C3 | O1 | H1 | 60.5° | 59.9° |
| H3 | C3 | C2 | H21C | 176.4° | 177.8° |
| H3 | C3 | C2 | H22C | 62.1° | 57.7° |
| H5 | C5 | N | H | 173.8° | 176.1° |
| H5 | C5 | C6 | H61C | 89.3° | 65.1° |
| H5 | C5 | C6 | H62C | 151.0° | 174.9° |
| H21C | C2 | N1 | HA | 67.5° | 64.1° |
| H22C | C2 | N1 | HA | 54.0° | 56.0° |
| HA | N1 | N | H | 66.4° | 62.1° |
| H61C | C6 | O | HB | 59.8° | 60.0° |
| H62C | C6 | O | HB | 59.8° | 60.0° |
