D5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| N2 | C2 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| O1 | C4A | sing | 1.43Å | 1.45Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C4A | C5A | sing | 1.53Å | 1.57Å | |
| C4A | C3A | sing | 1.53Å | 1.50Å | |
| N3 | C3A | sing | 1.47Å | 1.48Å | |
| O5A | C5A | sing | 1.43Å | 1.45Å | |
| C5A | C6A | sing | 1.53Å | 1.50Å | |
| C3A | C2A | sing | 1.53Å | 1.54Å | |
| C6A | O6A | sing | 1.43Å | 1.45Å | |
| C6A | C1A | sing | 1.53Å | 1.55Å | |
| C2A | C1A | sing | 1.53Å | 1.52Å | |
| C1A | N1 | sing | 1.47Å | 1.48Å | |
| C4A | H1A | sing | 1.09Å | 1.10Å | |
| C5A | H2A | sing | 1.09Å | 1.10Å | |
| C6A | H3A | sing | 1.09Å | 1.10Å | |
| N1 | H4A | sing | 1.01Å | 1.00Å | |
| N1 | H5A | sing | 1.01Å | 1.00Å | |
| O5A | H7 | sing | 0.97Å | 0.95Å | |
| O6A | H8 | sing | 0.97Å | 0.95Å | |
| N3 | H9 | sing | 1.01Å | 1.00Å | |
| N3 | H10 | sing | 1.01Å | 1.00Å | |
| C1A | H12 | sing | 1.09Å | 1.10Å | |
| C2A | H13 | sing | 1.09Å | 1.10Å | |
| C2A | H14 | sing | 1.09Å | 1.10Å | |
| C3A | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 110.0° | 109.5° |
| O3 | C3 | C4 | 110.0° | 109.5° |
| O3 | C3 | H3 | 110.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| N2 | C2 | C3 | 110.6° | 109.6° |
| N2 | C2 | C1 | 108.9° | 109.5° |
| N2 | C2 | H2 | 109.4° | 109.5° |
| C2 | N2 | HN21 | 109.5° | 111.0° |
| C2 | N2 | HN22 | 109.5° | 110.9° |
| C2 | C3 | C4 | 109.2° | 109.0° |
| C3 | C2 | C1 | 110.6° | 109.2° |
| C3 | C2 | H2 | 108.6° | 109.6° |
| C2 | C3 | H3 | 108.7° | 109.6° |
| C3 | C4 | O4 | 109.1° | 109.5° |
| C3 | C4 | C5 | 107.0° | 109.2° |
| C4 | C3 | H3 | 108.9° | 109.6° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C2 | C1 | O1 | 107.4° | 109.5° |
| C2 | C1 | O5 | 109.4° | 109.4° |
| C2 | C1 | H1 | 109.8° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.6° |
| O4 | C4 | C5 | 111.3° | 109.5° |
| O4 | C4 | H4 | 110.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 109.9° | 109.4° |
| C4 | C5 | C6 | 111.3° | 109.4° |
| C5 | C4 | H4 | 109.3° | 109.6° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| O1 | C1 | O5 | 108.4° | 109.5° |
| C1 | O1 | C4A | 121.9° | 114.0° |
| O1 | C1 | H1 | 111.1° | 109.5° |
| C1 | O5 | C5 | 113.5° | 114.1° |
| O5 | C1 | H1 | 110.7° | 109.5° |
| O1 | C4A | C5A | 112.1° | 109.5° |
| O1 | C4A | C3A | 108.7° | 109.5° |
| O1 | C4A | H1A | 109.0° | 109.5° |
| O5 | C5 | C6 | 111.4° | 109.5° |
| O5 | C5 | H5 | 108.6° | 109.5° |
| C5 | C6 | O6 | 109.4° | 109.4° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C5A | C4A | C3A | 111.2° | 109.5° |
| C4A | C5A | O5A | 113.0° | 109.5° |
| C4A | C5A | C6A | 110.3° | 109.4° |
| C5A | C4A | H1A | 107.5° | 109.4° |
| C4A | C5A | H2A | 107.1° | 109.4° |
| C4A | C3A | N3 | 110.3° | 109.5° |
| C4A | C3A | C2A | 111.1° | 109.5° |
| C3A | C4A | H1A | 108.3° | 109.5° |
| C4A | C3A | H15 | 108.1° | 109.5° |
| N3 | C3A | C2A | 111.2° | 109.5° |
| C3A | N3 | H9 | 109.5° | 111.0° |
| C3A | N3 | H10 | 109.5° | 111.0° |
| N3 | C3A | H15 | 108.4° | 109.4° |
| O5A | C5A | C6A | 110.1° | 109.5° |
| O5A | C5A | H2A | 108.4° | 109.5° |
| C5A | O5A | H7 | 109.5° | 113.9° |
| C5A | C6A | O6A | 107.9° | 109.4° |
| C5A | C6A | C1A | 111.1° | 109.4° |
| C6A | C5A | H2A | 107.8° | 109.5° |
| C5A | C6A | H3A | 109.5° | 109.5° |
| C3A | C2A | C1A | 108.2° | 109.4° |
| C3A | C2A | H13 | 109.8° | 109.4° |
| C3A | C2A | H14 | 109.8° | 109.5° |
| C2A | C3A | H15 | 107.6° | 109.4° |
| O6A | C6A | C1A | 109.2° | 109.5° |
| O6A | C6A | H3A | 110.2° | 109.5° |
| C6A | O6A | H8 | 109.5° | 114.0° |
| C6A | C1A | C2A | 109.6° | 109.5° |
| C6A | C1A | N1 | 111.8° | 109.5° |
| C1A | C6A | H3A | 108.9° | 109.5° |
| C6A | C1A | H12 | 107.9° | 109.5° |
| C2A | C1A | N1 | 110.4° | 109.4° |
| C2A | C1A | H12 | 108.3° | 109.4° |
| C1A | C2A | H13 | 109.8° | 109.5° |
| C1A | C2A | H14 | 109.8° | 109.5° |
| C1A | N1 | H4A | 109.5° | 111.0° |
| C1A | N1 | H5A | 109.5° | 111.0° |
| N1 | C1A | H12 | 108.7° | 109.5° |
| H4A | N1 | H5A | 109.4° | 111.1° |
| H9 | N3 | H10 | 109.4° | 111.0° |
| H13 | C2A | H14 | 109.5° | 109.5° |
| HN21 | N2 | HN22 | 109.5° | 111.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | N2 | 59.1° | 63.2° |
| O3 | C3 | C2 | C4 | 120.8° | 119.8° |
| O3 | C3 | C2 | H3 | 120.4° | 120.3° |
| O3 | C3 | C4 | H3 | 120.6° | 120.3° |
| O3 | C3 | C2 | C1 | 179.8° | 176.9° |
| O3 | C3 | C4 | O4 | 58.4° | 63.2° |
| O3 | C3 | C4 | C5 | 179.0° | 176.9° |
| O3 | C3 | C2 | H2 | 61.0° | 56.9° |
| O3 | C3 | C4 | H4 | 62.7° | 56.9° |
| N2 | C2 | C3 | C1 | 120.7° | 119.9° |
| N2 | C2 | C3 | H2 | 120.0° | 120.1° |
| N2 | C2 | C3 | C4 | 179.9° | 176.9° |
| N2 | C2 | C1 | H2 | 119.1° | 120.1° |
| N2 | C2 | C1 | O1 | 60.0° | 57.6° |
| N2 | C2 | C1 | O5 | 177.4° | 177.6° |
| N2 | C2 | C1 | H1 | 60.9° | 62.5° |
| C2 | N2 | HN21 | HN22 | 120.0° | 123.9° |
| N2 | C2 | C3 | H3 | 61.4° | 57.0° |
| C2 | C3 | C4 | H3 | 118.6° | 119.9° |
| C3 | C2 | C1 | H2 | 119.1° | 120.0° |
| C2 | C3 | C4 | O4 | 179.2° | 176.9° |
| C2 | C3 | C4 | C5 | 60.2° | 57.0° |
| C3 | C2 | C1 | O1 | 61.7° | 62.3° |
| C3 | C2 | C1 | O5 | 55.7° | 57.7° |
| C3 | C2 | C1 | H1 | 177.4° | 177.6° |
| C3 | C2 | N2 | HN21 | 180.0° | 179.7° |
| C3 | C2 | N2 | HN22 | 60.0° | 56.3° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 58.1° | 62.9° |
| C4 | C3 | C2 | C1 | 59.4° | 57.0° |
| C3 | C4 | O4 | C5 | 117.8° | 119.7° |
| C3 | C4 | O4 | H4 | 120.5° | 120.1° |
| C3 | C4 | C5 | H4 | 118.5° | 119.9° |
| C3 | C4 | C5 | O5 | 60.2° | 57.7° |
| C3 | C4 | C5 | C6 | 175.9° | 177.6° |
| C4 | C3 | C2 | H2 | 59.8° | 62.9° |
| C4 | C3 | O3 | HO3 | 59.6° | 60.5° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 58.0° | 62.4° |
| C2 | C1 | O1 | O5 | 118.1° | 119.9° |
| C2 | C1 | O1 | H1 | 120.1° | 120.1° |
| C2 | C1 | O5 | H1 | 121.1° | 120.0° |
| C2 | C1 | O1 | C4A | 170.1° | 169.4° |
| C2 | C1 | O5 | C5 | 57.0° | 61.2° |
| C1 | C2 | N2 | HN21 | 58.3° | 60.0° |
| C1 | C2 | N2 | HN22 | 178.3° | 176.0° |
| C1 | C2 | C3 | H3 | 59.3° | 62.9° |
| O4 | C4 | C5 | H4 | 122.4° | 120.2° |
| O4 | C4 | C5 | O5 | 179.4° | 177.5° |
| O4 | C4 | C5 | C6 | 56.8° | 62.6° |
| O4 | C4 | C3 | H3 | 62.2° | 57.0° |
| O4 | C4 | C5 | H5 | 61.2° | 57.5° |
| C4 | C5 | O5 | C1 | 60.3° | 61.2° |
| C4 | C5 | O5 | C6 | 123.8° | 119.9° |
| C4 | C5 | O5 | H5 | 117.7° | 120.0° |
| C4 | C5 | C6 | H5 | 118.0° | 120.1° |
| C4 | C5 | C6 | O6 | 176.3° | 175.0° |
| C5 | C4 | C3 | H3 | 58.4° | 62.9° |
| C5 | C4 | O4 | HO4 | 62.2° | 60.3° |
| C4 | C5 | C6 | H61 | 56.3° | 55.1° |
| C4 | C5 | C6 | H62 | 63.7° | 65.0° |
| O1 | C1 | O5 | H1 | 122.0° | 120.0° |
| O1 | C1 | O5 | C5 | 59.8° | 58.8° |
| C1 | O1 | C4A | C5A | 70.8° | 86.8° |
| C1 | O1 | C4A | C3A | 165.9° | 153.1° |
| C1 | O1 | C4A | H1A | 48.1° | 33.1° |
| O1 | C1 | C2 | H2 | 179.2° | 177.7° |
| O5 | C1 | O1 | C4A | 71.8° | 70.7° |
| C1 | O5 | C5 | C6 | 175.8° | 178.9° |
| O5 | C1 | C2 | H2 | 63.4° | 62.3° |
| C1 | O5 | C5 | H5 | 57.4° | 58.8° |
| O1 | C4A | C5A | C3A | 121.9° | 120.1° |
| O1 | C4A | C5A | H1A | 119.7° | 120.0° |
| O1 | C4A | C3A | H1A | 118.3° | 120.0° |
| O1 | C4A | C3A | N3 | 55.8° | 60.0° |
| O1 | C4A | C5A | O5A | 60.5° | 59.9° |
| O1 | C4A | C5A | C6A | 175.7° | 180.0° |
| O1 | C4A | C3A | C2A | 179.6° | 180.0° |
| O1 | C4A | C5A | H2A | 58.7° | 60.1° |
| O1 | C4A | C3A | H15 | 62.6° | 60.0° |
| C4A | O1 | C1 | H1 | 50.0° | 49.3° |
| O5 | C5 | C6 | H5 | 119.0° | 120.1° |
| O5 | C5 | C6 | O6 | 60.7° | 65.1° |
| C5 | O5 | C1 | H1 | 178.2° | 178.8° |
| O5 | C5 | C4 | H4 | 58.3° | 62.3° |
| O5 | C5 | C6 | H61 | 179.3° | 174.9° |
| O5 | C5 | C6 | H62 | 59.3° | 54.9° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.1° |
| C6 | C5 | C4 | H4 | 65.6° | 57.6° |
| C5 | C6 | H61 | H62 | 120.0° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| O6 | C6 | C5 | H5 | 58.3° | 55.0° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5A | C4A | C3A | H1A | 117.9° | 120.0° |
| C5A | C4A | C3A | N3 | 179.6° | 180.0° |
| C4A | C5A | O5A | C6A | 123.8° | 120.0° |
| C4A | C5A | O5A | H2A | 118.5° | 119.9° |
| C4A | C5A | C6A | H2A | 116.6° | 119.9° |
| C5A | C4A | C3A | C2A | 56.6° | 60.0° |
| C4A | C5A | C6A | O6A | 174.8° | 179.9° |
| C4A | C5A | C6A | C1A | 55.1° | 60.0° |
| C4A | C5A | C6A | H3A | 65.2° | 60.1° |
| C4A | C5A | O5A | H7 | 180.0° | 180.0° |
| C5A | C4A | C3A | H15 | 61.2° | 60.0° |
| C4A | C3A | N3 | C2A | 123.7° | 120.1° |
| C4A | C3A | N3 | H15 | 118.2° | 120.0° |
| C3A | C4A | C5A | O5A | 177.6° | 180.0° |
| C3A | C4A | C5A | C6A | 53.8° | 60.0° |
| C4A | C3A | C2A | H15 | 118.1° | 120.0° |
| C4A | C3A | C2A | C1A | 60.5° | 59.9° |
| C3A | C4A | C5A | H2A | 63.2° | 60.0° |
| C4A | C3A | N3 | H9 | 180.0° | 172.9° |
| C4A | C3A | N3 | H10 | 60.0° | 63.1° |
| C4A | C3A | C2A | H13 | 179.7° | 60.0° |
| C4A | C3A | C2A | H14 | 59.2° | 180.0° |
| N3 | C3A | C2A | H15 | 118.6° | 119.9° |
| N3 | C3A | C2A | C1A | 176.2° | 180.0° |
| N3 | C3A | C4A | H1A | 62.5° | 60.1° |
| C3A | N3 | H9 | H10 | 120.0° | 124.0° |
| N3 | C3A | C2A | H13 | 56.4° | 60.0° |
| N3 | C3A | C2A | H14 | 64.1° | 60.0° |
| O5A | C5A | C6A | H2A | 118.1° | 120.1° |
| O5A | C5A | C6A | O6A | 59.9° | 60.0° |
| O5A | C5A | C6A | C1A | 179.5° | 180.0° |
| O5A | C5A | C4A | H1A | 59.2° | 60.0° |
| O5A | C5A | C6A | H3A | 60.1° | 59.9° |
| C5A | C6A | O6A | C1A | 120.9° | 119.9° |
| C5A | C6A | O6A | H3A | 119.5° | 120.0° |
| C5A | C6A | C1A | H3A | 120.6° | 120.0° |
| C5A | C6A | C1A | C2A | 60.4° | 60.1° |
| C5A | C6A | C1A | N1 | 176.8° | 180.0° |
| C6A | C5A | C4A | H1A | 64.5° | 60.0° |
| C6A | C5A | O5A | H7 | 56.2° | 60.0° |
| C5A | C6A | O6A | H8 | 180.0° | 60.0° |
| C5A | C6A | C1A | H12 | 57.3° | 60.0° |
| C3A | C2A | C1A | C6A | 61.0° | 60.0° |
| C3A | C2A | C1A | H13 | 119.8° | 119.9° |
| C3A | C2A | C1A | H14 | 119.8° | 120.0° |
| C3A | C2A | C1A | N1 | 175.3° | 180.0° |
| C2A | C3A | C4A | H1A | 61.3° | 60.0° |
| C2A | C3A | N3 | H9 | 56.3° | 52.8° |
| C2A | C3A | N3 | H10 | 176.3° | 176.8° |
| C3A | C2A | C1A | H12 | 56.4° | 60.1° |
| C3A | C2A | H13 | H14 | 120.6° | 120.0° |
| O6A | C6A | C1A | H3A | 120.4° | 120.0° |
| O6A | C6A | C1A | C2A | 179.4° | 180.0° |
| O6A | C6A | C1A | N1 | 57.8° | 60.1° |
| O6A | C6A | C5A | H2A | 58.2° | 60.0° |
| O6A | C6A | C1A | H12 | 61.7° | 60.0° |
| C6A | C1A | C2A | N1 | 123.6° | 120.0° |
| C6A | C1A | C2A | H12 | 117.4° | 120.1° |
| C6A | C1A | N1 | H12 | 119.0° | 120.1° |
| C1A | C6A | C5A | H2A | 61.5° | 59.9° |
| C6A | C1A | N1 | H4A | 180.0° | 180.0° |
| C6A | C1A | N1 | H5A | 60.0° | 56.0° |
| C1A | C6A | O6A | H8 | 59.1° | 180.0° |
| C6A | C1A | C2A | H13 | 179.2° | 59.9° |
| C6A | C1A | C2A | H14 | 58.8° | 180.0° |
| C2A | C1A | N1 | H12 | 118.7° | 119.9° |
| C2A | C1A | C6A | H3A | 60.2° | 60.0° |
| C2A | C1A | N1 | H4A | 57.7° | 60.0° |
| C2A | C1A | N1 | H5A | 62.3° | 64.0° |
| C1A | C2A | H13 | H14 | 120.6° | 120.1° |
| C1A | C2A | C3A | H15 | 57.6° | 60.1° |
| N1 | C1A | C6A | H3A | 62.6° | 60.0° |
| C1A | N1 | H4A | H5A | 120.0° | 123.9° |
| N1 | C1A | C2A | H13 | 55.6° | 60.1° |
| N1 | C1A | C2A | H14 | 64.8° | 60.0° |
| H1A | C4A | C5A | H2A | 178.5° | 180.0° |
| H1A | C4A | C3A | H15 | 179.2° | 180.0° |
| H2A | C5A | C6A | H3A | 178.2° | 180.0° |
| H2A | C5A | O5A | H7 | 61.5° | 60.1° |
| H3A | C6A | O6A | H8 | 60.5° | 60.0° |
| H3A | C6A | C1A | H12 | 177.9° | 180.0° |
| H4A | N1 | C1A | H12 | 61.0° | 60.0° |
| H5A | N1 | C1A | H12 | 179.0° | 176.0° |
| H9 | N3 | C3A | H15 | 61.8° | 67.2° |
| H10 | N3 | C3A | H15 | 58.2° | 56.9° |
| H12 | C1A | C2A | H13 | 63.4° | 180.0° |
| H12 | C1A | C2A | H14 | 176.2° | 59.9° |
| H13 | C2A | C3A | H15 | 62.2° | 180.0° |
| H14 | C2A | C3A | H15 | 177.4° | 60.0° |
| H1 | C1 | C2 | H2 | 58.3° | 57.6° |
| H2 | C2 | N2 | HN21 | 60.5° | 60.1° |
| H2 | C2 | N2 | HN22 | 59.6° | 63.8° |
| H2 | C2 | C3 | H3 | 178.6° | 177.2° |
| H3 | C3 | O3 | HO3 | 60.4° | 59.7° |
| H3 | C3 | C4 | H4 | 176.7° | 177.2° |
| H4 | C4 | O4 | HO4 | 59.5° | 59.9° |
| H4 | C4 | C5 | H5 | 176.5° | 177.7° |
| H5 | C5 | C6 | H61 | 61.7° | 65.0° |
| H5 | C5 | C6 | H62 | 178.3° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
