73E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | C1A | sing | 1.51Å | 1.48Å | |
| N2 | C1A | doub | 1.31Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| C1A | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C4A | doub | 1.31Å | 1.34Å | Aromatic |
| N5 | C4A | sing | 1.37Å | 1.36Å | Aromatic |
| C4A | C6A | sing | 1.48Å | 1.48Å | |
| C6A | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6A | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 108.5° | 109.6° |
| O3 | C3 | C2 | 110.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.1° |
| O3 | C3 | H3 | 110.3° | 109.6° |
| O4 | C4 | C3 | 111.2° | 109.5° |
| O4 | C4 | C5 | 110.8° | 109.5° |
| O4 | C4 | H4 | 107.8° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 109.7° | 109.0° |
| C3 | C4 | C5 | 113.5° | 109.2° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C3 | C4 | H4 | 106.7° | 109.5° |
| C3 | C2 | O2 | 112.4° | 109.5° |
| C3 | C2 | C1 | 109.6° | 109.2° |
| C2 | C3 | H3 | 108.8° | 109.6° |
| C3 | C2 | H2 | 107.4° | 109.5° |
| C4 | C5 | C6 | 113.3° | 109.5° |
| C4 | C5 | O5 | 111.3° | 109.4° |
| C5 | C4 | H4 | 106.5° | 109.6° |
| C4 | C5 | H5 | 107.6° | 109.5° |
| O2 | C2 | C1 | 110.8° | 109.5° |
| O2 | C2 | H2 | 108.8° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.1° |
| C2 | C1 | O5 | 110.9° | 109.4° |
| C2 | C1 | C1A | 110.9° | 109.5° |
| C1 | C2 | H2 | 107.5° | 109.6° |
| C2 | C1 | H1 | 108.8° | 109.4° |
| O6 | C6 | C5 | 111.3° | 109.5° |
| O6 | C6 | H61 | 109.0° | 109.5° |
| O6 | C6 | H62 | 109.0° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 107.9° | 109.5° |
| C6 | C5 | H5 | 107.8° | 109.5° |
| C5 | C6 | H61 | 109.0° | 109.5° |
| C5 | C6 | H62 | 109.0° | 109.5° |
| C5 | O5 | C1 | 110.5° | 114.1° |
| O5 | C5 | H5 | 108.8° | 109.5° |
| O5 | C1 | C1A | 106.6° | 109.5° |
| O5 | C1 | H1 | 110.1° | 109.5° |
| C1 | C1A | N2 | 125.2° | 126.2° |
| C1 | C1A | N5 | 125.6° | 126.3° |
| C1A | C1 | H1 | 109.6° | 109.5° |
| C1A | N2 | N3 | 107.5° | 110.0° |
| N2 | C1A | N5 | 109.1° | 107.5° |
| N2 | N3 | C4A | 106.8° | 109.7° |
| C1A | N5 | C4A | 107.1° | 105.8° |
| C1A | N5 | H12 | 126.4° | 127.0° |
| N3 | C4A | N5 | 109.4° | 107.0° |
| N3 | C4A | C6A | 123.9° | 126.5° |
| N5 | C4A | C6A | 126.7° | 126.6° |
| C4A | N5 | H12 | 126.4° | 127.1° |
| C4A | C6A | C7 | 119.3° | 120.2° |
| C4A | C6A | C11 | 120.4° | 120.1° |
| C7 | C6A | C11 | 120.3° | 119.7° |
| C6A | C7 | C8 | 119.4° | 119.9° |
| C6A | C7 | H13 | 120.3° | 120.0° |
| C6A | C11 | C10 | 119.9° | 119.9° |
| C6A | C11 | H17 | 120.1° | 120.1° |
| C7 | C8 | C9 | 120.6° | 120.1° |
| C8 | C7 | H13 | 120.3° | 120.1° |
| C7 | C8 | H14 | 119.7° | 119.9° |
| C11 | C10 | C9 | 120.1° | 120.1° |
| C11 | C10 | H16 | 119.9° | 120.0° |
| C10 | C11 | H17 | 120.0° | 120.1° |
| C8 | C9 | C10 | 119.7° | 120.3° |
| C9 | C8 | H14 | 119.7° | 120.0° |
| C8 | C9 | H15 | 120.2° | 119.8° |
| C10 | C9 | H15 | 120.2° | 119.9° |
| C9 | C10 | H16 | 119.9° | 119.9° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | O4 | 65.6° | 63.2° |
| O3 | C3 | C4 | C2 | 121.0° | 119.9° |
| O3 | C3 | C4 | H3 | 120.0° | 120.2° |
| O3 | C3 | C2 | H3 | 121.3° | 120.2° |
| O3 | C3 | C4 | C5 | 168.7° | 176.8° |
| O3 | C3 | C2 | O2 | 65.0° | 63.2° |
| O3 | C3 | C2 | C1 | 171.2° | 176.9° |
| O3 | C3 | C4 | H4 | 51.7° | 56.9° |
| O3 | C3 | C2 | H2 | 54.7° | 56.9° |
| O4 | C4 | C3 | C5 | 125.7° | 119.9° |
| O4 | C4 | C3 | H4 | 117.3° | 120.1° |
| O4 | C4 | C3 | C2 | 173.4° | 176.9° |
| O4 | C4 | C5 | H4 | 117.0° | 120.2° |
| O4 | C4 | C5 | C6 | 61.2° | 62.5° |
| O4 | C4 | C5 | O5 | 177.0° | 177.5° |
| O4 | C4 | C3 | H3 | 54.4° | 57.0° |
| O4 | C4 | C5 | H5 | 57.9° | 57.5° |
| C4 | C3 | C2 | H3 | 119.0° | 119.8° |
| C3 | C4 | C5 | H4 | 117.1° | 119.9° |
| C4 | C3 | C2 | O2 | 175.3° | 176.9° |
| C4 | C3 | C2 | C1 | 51.6° | 56.9° |
| C3 | C4 | C5 | C6 | 172.9° | 177.6° |
| C3 | C4 | C5 | O5 | 51.1° | 57.6° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C3 | C2 | H2 | 65.0° | 63.0° |
| C3 | C4 | C5 | H5 | 68.0° | 62.4° |
| C2 | C3 | C4 | C5 | 47.7° | 56.9° |
| C3 | C2 | O2 | C1 | 123.1° | 119.7° |
| C3 | C2 | O2 | H2 | 118.9° | 120.1° |
| C3 | C2 | C1 | H2 | 116.5° | 119.9° |
| C3 | C2 | C1 | O5 | 61.1° | 57.6° |
| C3 | C2 | C1 | C1A | 179.3° | 177.6° |
| C2 | C3 | O3 | HO3 | 59.6° | 60.4° |
| C2 | C3 | C4 | H4 | 69.3° | 63.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C3 | C2 | C1 | H1 | 60.1° | 62.4° |
| C4 | C5 | C6 | O6 | 51.5° | 175.0° |
| C4 | C5 | C6 | O5 | 123.7° | 119.9° |
| C4 | C5 | C6 | H5 | 118.9° | 120.0° |
| C4 | C5 | O5 | H5 | 118.4° | 120.0° |
| C4 | C5 | O5 | C1 | 58.5° | 61.2° |
| C5 | C4 | C3 | H3 | 71.3° | 62.9° |
| C5 | C4 | O4 | HO4 | 52.9° | 179.7° |
| C4 | C5 | C6 | H61 | 68.8° | 55.0° |
| C4 | C5 | C6 | H62 | 171.7° | 65.0° |
| O2 | C2 | C1 | H2 | 118.8° | 120.2° |
| O2 | C2 | C1 | O5 | 174.2° | 177.6° |
| O2 | C2 | C1 | C1A | 56.0° | 62.5° |
| O2 | C2 | C3 | H3 | 56.3° | 57.0° |
| O2 | C2 | C1 | H1 | 64.6° | 57.6° |
| C2 | C1 | O5 | C5 | 64.7° | 61.2° |
| C2 | C1 | O5 | C1A | 120.8° | 120.0° |
| C2 | C1 | O5 | H1 | 120.5° | 119.9° |
| C2 | C1 | C1A | H1 | 120.2° | 120.0° |
| C2 | C1 | C1A | N2 | 41.2° | 55.3° |
| C2 | C1 | C1A | N5 | 141.8° | 125.0° |
| C1 | C2 | C3 | H3 | 67.5° | 62.9° |
| C1 | C2 | O2 | HO2 | 56.9° | 179.7° |
| O6 | C6 | C5 | H61 | 120.3° | 120.0° |
| O6 | C6 | C5 | H62 | 120.3° | 120.0° |
| O6 | C6 | C5 | O5 | 72.3° | 65.1° |
| O6 | C6 | C5 | H5 | 170.4° | 54.9° |
| O6 | C6 | H61 | H62 | 119.1° | 120.0° |
| C6 | C5 | O5 | H5 | 116.7° | 120.0° |
| C6 | C5 | O5 | C1 | 176.5° | 178.8° |
| C6 | C5 | C4 | H4 | 55.8° | 57.7° |
| C5 | C6 | H61 | H62 | 119.2° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C5 | O5 | C1 | C1A | 174.5° | 178.9° |
| O5 | C5 | C4 | H4 | 66.0° | 62.3° |
| C5 | O5 | C1 | H1 | 55.7° | 58.7° |
| O5 | C5 | C6 | H61 | 167.4° | 174.9° |
| O5 | C5 | C6 | H62 | 48.0° | 55.0° |
| O5 | C1 | C1A | H1 | 119.1° | 120.1° |
| O5 | C1 | C1A | N2 | 79.5° | 64.6° |
| O5 | C1 | C1A | N5 | 97.4° | 115.1° |
| O5 | C1 | C2 | H2 | 55.4° | 62.3° |
| C1 | O5 | C5 | H5 | 59.8° | 58.8° |
| C1 | C1A | N2 | N5 | 177.4° | 179.8° |
| C1 | C1A | N2 | N3 | 178.4° | 179.8° |
| C1 | C1A | N5 | C4A | 177.8° | 180.0° |
| C1A | C1 | C2 | H2 | 62.8° | 57.7° |
| C1 | C1A | N5 | H12 | 2.3° | 0.1° |
| C1A | N2 | N3 | C4A | 1.3° | 0.4° |
| N2 | C1A | N5 | C4A | 0.4° | 0.2° |
| N2 | C1A | C1 | H1 | 161.4° | 175.3° |
| N2 | C1A | N5 | H12 | 179.6° | 179.8° |
| N3 | N2 | C1A | N5 | 1.0° | 0.4° |
| N2 | N3 | C4A | N5 | 1.1° | 0.3° |
| N2 | N3 | C4A | C6A | 179.5° | 179.8° |
| C1A | N5 | C4A | N3 | 0.4° | 0.0° |
| C1A | N5 | C4A | H12 | 180.0° | 179.9° |
| C1A | N5 | C4A | C6A | 178.8° | 180.0° |
| N5 | C1A | C1 | H1 | 21.7° | 5.0° |
| N3 | C4A | N5 | C6A | 178.4° | 179.9° |
| N3 | C4A | C6A | C7 | 12.7° | 0.1° |
| N3 | C4A | C6A | C11 | 167.8° | 179.7° |
| N3 | C4A | N5 | H12 | 179.5° | 179.9° |
| N5 | C4A | C6A | C7 | 165.5° | 180.0° |
| N5 | C4A | C6A | C11 | 14.0° | 0.3° |
| C4A | C6A | C7 | C11 | 179.5° | 179.7° |
| C4A | C6A | C7 | C8 | 178.3° | 180.0° |
| C4A | C6A | C11 | C10 | 178.4° | 179.8° |
| C6A | C4A | N5 | H12 | 1.2° | 0.0° |
| C4A | C6A | C7 | H13 | 1.7° | 0.0° |
| C4A | C6A | C11 | H17 | 1.6° | 0.0° |
| C6A | C7 | C8 | H13 | 180.0° | 180.0° |
| C7 | C6A | C11 | C10 | 1.1° | 0.5° |
| C6A | C7 | C8 | C9 | 0.6° | 0.0° |
| C6A | C7 | C8 | H14 | 179.4° | 179.9° |
| C7 | C6A | C11 | H17 | 179.0° | 179.7° |
| C11 | C6A | C7 | C8 | 1.2° | 0.2° |
| C6A | C11 | C10 | H17 | 180.0° | 179.8° |
| C6A | C11 | C10 | C9 | 0.3° | 0.5° |
| C11 | C6A | C7 | H13 | 178.8° | 179.7° |
| C6A | C11 | C10 | H16 | 179.7° | 179.7° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H15 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.2° |
| C11 | C10 | C9 | H16 | 180.0° | 179.8° |
| C11 | C10 | C9 | H15 | 179.8° | 179.7° |
| C8 | C9 | C10 | H15 | 180.0° | 180.0° |
| C9 | C8 | C7 | H13 | 179.4° | 180.0° |
| C8 | C9 | C10 | H16 | 179.8° | 179.9° |
| C10 | C9 | C8 | H14 | 179.9° | 179.9° |
| C9 | C10 | C11 | H17 | 179.7° | 179.8° |
| HO3 | O3 | C3 | H3 | 60.8° | 59.8° |
| H3 | C3 | C4 | H4 | 171.7° | 177.1° |
| H3 | C3 | C2 | H2 | 176.0° | 177.2° |
| H4 | C4 | O4 | HO4 | 63.3° | 60.1° |
| H4 | C4 | C5 | H5 | 174.9° | 177.7° |
| H2 | C2 | O2 | HO2 | 61.1° | 60.2° |
| H2 | C2 | C1 | H1 | 176.6° | 177.7° |
| H5 | C5 | C6 | H61 | 50.1° | 65.0° |
| H5 | C5 | C6 | H62 | 69.4° | 175.0° |
| H61 | C6 | O6 | HO6 | 59.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.7° | 60.0° |
| H13 | C7 | C8 | H14 | 0.6° | 0.0° |
| H14 | C8 | C9 | H15 | 0.1° | 0.0° |
| H15 | C9 | C10 | H16 | 0.2° | 0.1° |
| H16 | C10 | C11 | H17 | 0.3° | 0.1° |
