TOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.47Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | N6 | sing | 1.47Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 1.01Å | 1.04Å | |
| N2 | HN22 | sing | 1.01Å | 1.04Å | |
| N2 | HN23 | sing | 1.01Å | 1.05Å | |
| N6 | HN61 | sing | 1.01Å | 1.04Å | |
| N6 | HN62 | sing | 1.01Å | 1.04Å | |
| N6 | HN63 | sing | 1.01Å | 1.06Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.98Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 109.9° | 109.4° |
| C2 | C1 | O5 | 111.8° | 109.8° |
| C2 | C1 | H1 | 110.1° | 109.4° |
| C1 | C2 | C3 | 111.0° | 109.0° |
| C1 | C2 | N2 | 109.4° | 109.5° |
| C1 | C2 | H2 | 105.9° | 109.5° |
| O1 | C1 | O5 | 112.2° | 109.4° |
| O1 | C1 | H1 | 109.9° | 109.4° |
| C1 | O1 | HO1 | 109.9° | 106.8° |
| O5 | C1 | H1 | 102.6° | 109.4° |
| C1 | O5 | C5 | 114.3° | 107.6° |
| C3 | C2 | N2 | 109.3° | 109.7° |
| C3 | C2 | H2 | 111.4° | 109.6° |
| C2 | C3 | C4 | 109.0° | 108.6° |
| C2 | C3 | H3 | 110.4° | 109.6° |
| C2 | C3 | H32 | 110.2° | 109.6° |
| N2 | C2 | H2 | 109.8° | 109.5° |
| C2 | N2 | HN21 | 113.3° | 109.5° |
| C2 | N2 | HN22 | 111.2° | 109.4° |
| C2 | N2 | HN23 | 108.3° | 109.5° |
| C4 | C3 | H3 | 111.9° | 109.7° |
| C4 | C3 | H32 | 108.0° | 109.7° |
| C3 | C4 | C5 | 109.2° | 109.0° |
| C3 | C4 | O4 | 110.3° | 109.5° |
| C3 | C4 | H4 | 106.8° | 109.6° |
| H3 | C3 | H32 | 107.4° | 109.8° |
| C5 | C4 | O4 | 110.0° | 109.5° |
| C5 | C4 | H4 | 103.7° | 109.6° |
| C4 | C5 | C6 | 111.7° | 109.5° |
| C4 | C5 | O5 | 109.3° | 109.7° |
| C4 | C5 | H5 | 110.6° | 109.4° |
| O4 | C4 | H4 | 116.4° | 109.5° |
| C4 | O4 | HO4 | 111.5° | 106.8° |
| C6 | C5 | O5 | 107.9° | 109.4° |
| C6 | C5 | H5 | 111.6° | 109.4° |
| C5 | C6 | N6 | 108.0° | 109.5° |
| C5 | C6 | H61 | 110.2° | 109.5° |
| C5 | C6 | H62 | 110.1° | 109.5° |
| O5 | C5 | H5 | 105.5° | 109.4° |
| N6 | C6 | H61 | 109.7° | 109.5° |
| N6 | C6 | H62 | 109.8° | 109.5° |
| C6 | N6 | HN61 | 112.9° | 109.5° |
| C6 | N6 | HN62 | 112.9° | 109.5° |
| C6 | N6 | HN63 | 105.3° | 109.5° |
| H61 | C6 | H62 | 109.1° | 109.4° |
| HN21 | N2 | HN22 | 109.3° | 109.4° |
| HN21 | N2 | HN23 | 107.9° | 109.6° |
| HN22 | N2 | HN23 | 106.6° | 109.5° |
| HN61 | N6 | HN62 | 109.5° | 109.5° |
| HN61 | N6 | HN63 | 110.2° | 109.4° |
| HN62 | N6 | HN63 | 105.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O5 | 125.1° | 120.3° |
| C2 | C1 | O1 | H1 | 121.3° | 119.8° |
| C2 | C1 | O5 | H1 | 118.0° | 120.1° |
| C1 | C2 | C3 | N2 | 120.8° | 119.9° |
| C1 | C2 | C3 | H2 | 117.7° | 119.8° |
| C1 | C2 | N2 | H2 | 115.8° | 120.1° |
| C1 | C2 | C3 | C4 | 53.1° | 53.7° |
| C1 | C2 | C3 | H3 | 176.4° | 66.0° |
| C1 | C2 | C3 | H32 | 65.2° | 173.5° |
| C2 | C1 | O5 | C5 | 55.3° | 67.6° |
| C1 | C2 | N2 | HN21 | 168.5° | 60.1° |
| C1 | C2 | N2 | HN22 | 67.9° | 180.0° |
| C1 | C2 | N2 | HN23 | 48.9° | 60.1° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.7° |
| O1 | C1 | O5 | H1 | 118.0° | 119.8° |
| O1 | C1 | C2 | C3 | 74.3° | 58.8° |
| O1 | C1 | C2 | N2 | 46.4° | 61.1° |
| O1 | C1 | C2 | H2 | 164.7° | 178.7° |
| O1 | C1 | O5 | C5 | 68.8° | 52.5° |
| O5 | C1 | C2 | C3 | 51.1° | 61.3° |
| O5 | C1 | C2 | N2 | 171.8° | 178.8° |
| O5 | C1 | C2 | H2 | 69.9° | 58.6° |
| C1 | O5 | C5 | C4 | 60.2° | 67.6° |
| C1 | O5 | C5 | C6 | 178.1° | 172.3° |
| C1 | O5 | C5 | H5 | 58.7° | 52.4° |
| O5 | C1 | O1 | HO1 | 54.9° | 60.0° |
| H1 | C1 | C2 | C3 | 164.5° | 178.7° |
| H1 | C1 | C2 | N2 | 74.8° | 58.7° |
| H1 | C1 | C2 | H2 | 43.5° | 61.5° |
| H1 | C1 | O5 | C5 | 173.3° | 172.3° |
| H1 | C1 | O1 | HO1 | 58.7° | 59.8° |
| C3 | C2 | N2 | H2 | 122.4° | 120.3° |
| C2 | C3 | C4 | H3 | 122.4° | 119.7° |
| C2 | C3 | C4 | H32 | 119.7° | 119.7° |
| C2 | C3 | H3 | H32 | 120.1° | 120.4° |
| C2 | C3 | C4 | C5 | 58.3° | 53.8° |
| C2 | C3 | C4 | O4 | 179.3° | 173.6° |
| C2 | C3 | C4 | H4 | 53.3° | 66.2° |
| C3 | C2 | N2 | HN21 | 69.7° | 179.7° |
| C3 | C2 | N2 | HN22 | 53.9° | 60.4° |
| C3 | C2 | N2 | HN23 | 170.7° | 59.5° |
| N2 | C2 | C3 | C4 | 174.0° | 173.6° |
| N2 | C2 | C3 | H3 | 62.8° | 53.9° |
| N2 | C2 | C3 | H32 | 55.6° | 66.6° |
| C2 | N2 | HN21 | HN22 | 124.6° | 119.9° |
| C2 | N2 | HN21 | HN23 | 119.9° | 120.0° |
| C2 | N2 | HN22 | HN23 | 117.9° | 120.0° |
| H2 | C2 | C3 | C4 | 64.5° | 66.1° |
| H2 | C2 | C3 | H3 | 58.7° | 174.1° |
| H2 | C2 | C3 | H32 | 177.1° | 53.7° |
| H2 | C2 | N2 | HN21 | 52.7° | 60.1° |
| H2 | C2 | N2 | HN22 | 176.3° | 59.8° |
| H2 | C2 | N2 | HN23 | 66.9° | 179.8° |
| C4 | C3 | H3 | H32 | 118.4° | 120.5° |
| C3 | C4 | C5 | O4 | 121.2° | 119.8° |
| C3 | C4 | C5 | H4 | 113.6° | 120.0° |
| C3 | C4 | O4 | H4 | 121.9° | 120.2° |
| C3 | C4 | C5 | C6 | 179.8° | 178.6° |
| C3 | C4 | C5 | O5 | 60.9° | 61.4° |
| C3 | C4 | C5 | H5 | 54.8° | 58.7° |
| C3 | C4 | O4 | HO4 | 58.4° | 59.9° |
| H3 | C3 | C4 | C5 | 179.4° | 65.9° |
| H3 | C3 | C4 | O4 | 58.4° | 54.0° |
| H3 | C3 | C4 | H4 | 69.1° | 174.1° |
| H32 | C3 | C4 | C5 | 61.4° | 173.5° |
| H32 | C3 | C4 | O4 | 59.6° | 66.6° |
| H32 | C3 | C4 | H4 | 172.9° | 53.5° |
| C5 | C4 | O4 | H4 | 117.5° | 120.2° |
| C4 | C5 | C6 | O5 | 120.1° | 120.2° |
| C4 | C5 | C6 | H5 | 124.5° | 119.9° |
| C4 | C5 | O5 | H5 | 119.0° | 120.0° |
| C4 | C5 | C6 | N6 | 57.5° | 174.9° |
| C4 | C5 | C6 | H61 | 177.4° | 65.1° |
| C4 | C5 | C6 | H62 | 62.3° | 54.9° |
| C5 | C4 | O4 | HO4 | 178.9° | 179.5° |
| O4 | C4 | C5 | C6 | 58.5° | 58.7° |
| O4 | C4 | C5 | O5 | 177.8° | 178.8° |
| O4 | C4 | C5 | H5 | 66.4° | 61.2° |
| H4 | C4 | C5 | C6 | 66.6° | 61.4° |
| H4 | C4 | C5 | O5 | 52.6° | 58.6° |
| H4 | C4 | C5 | H5 | 168.4° | 178.6° |
| H4 | C4 | O4 | HO4 | 63.6° | 60.3° |
| C6 | C5 | O5 | H5 | 119.4° | 119.9° |
| C5 | C6 | N6 | H61 | 120.2° | 120.0° |
| C5 | C6 | N6 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 120.9° | 120.0° |
| C5 | C6 | N6 | HN61 | 166.4° | 60.0° |
| C5 | C6 | N6 | HN62 | 68.8° | 180.0° |
| C5 | C6 | N6 | HN63 | 46.1° | 60.0° |
| O5 | C5 | C6 | N6 | 177.6° | 64.8° |
| O5 | C5 | C6 | H61 | 62.5° | 55.2° |
| O5 | C5 | C6 | H62 | 57.8° | 175.1° |
| H5 | C5 | C6 | N6 | 67.0° | 55.0° |
| H5 | C5 | C6 | H61 | 52.9° | 175.0° |
| H5 | C5 | C6 | H62 | 173.2° | 65.0° |
| N6 | C6 | H61 | H62 | 120.3° | 120.0° |
| C6 | N6 | HN61 | HN62 | 126.7° | 120.1° |
| C6 | N6 | HN61 | HN63 | 117.4° | 120.0° |
| C6 | N6 | HN62 | HN63 | 114.6° | 120.0° |
| H61 | C6 | N6 | HN61 | 73.5° | 60.0° |
| H61 | C6 | N6 | HN62 | 51.3° | 60.0° |
| H61 | C6 | N6 | HN63 | 166.3° | 180.0° |
| H62 | C6 | N6 | HN61 | 46.4° | 180.0° |
| H62 | C6 | N6 | HN62 | 171.2° | 60.0° |
| H62 | C6 | N6 | HN63 | 73.9° | 60.0° |
| HN21 | N2 | HN22 | HN23 | 116.3° | 120.1° |
| HN61 | N6 | HN62 | HN63 | 118.7° | 119.9° |
