E08
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | doub | 1.22Å | 1.24Å | |
| C5 | N4 | sing | 1.35Å | 1.34Å | |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| N4 | C3 | sing | 1.46Å | 1.48Å | |
| C3 | B | sing | 1.60Å | 1.51Å | |
| C3 | C16 | sing | 1.53Å | 1.55Å | |
| B | O2 | sing | 1.37Å | 1.54Å | |
| B | O1 | sing | 1.37Å | 1.54Å | |
| B | OXT | sing | 1.37Å | 1.54Å | |
| C7 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C18 | sing | 1.53Å | 1.54Å | |
| C9 | C17 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | N4 | 125.2° | 120.0° |
| O6 | C5 | C7 | 118.7° | 120.0° |
| N4 | C5 | C7 | 115.9° | 120.0° |
| C5 | N4 | C3 | 128.0° | 120.0° |
| C5 | N4 | H4 | 116.0° | 120.0° |
| C5 | C7 | C14 | 119.7° | 120.1° |
| C5 | C7 | C8 | 118.5° | 120.2° |
| N4 | C3 | B | 107.9° | 109.5° |
| N4 | C3 | C16 | 114.0° | 109.5° |
| C3 | N4 | H4 | 116.0° | 120.0° |
| N4 | C3 | H3 | 109.4° | 109.5° |
| B | C3 | C16 | 114.4° | 109.4° |
| C3 | B | O2 | 103.7° | 109.5° |
| C3 | B | O1 | 110.6° | 109.5° |
| C3 | B | OXT | 98.3° | 109.5° |
| B | C3 | H3 | 108.9° | 109.5° |
| C16 | C3 | H3 | 102.0° | 109.5° |
| C3 | C16 | H161 | 109.5° | 109.4° |
| C3 | C16 | H162 | 109.5° | 109.5° |
| C3 | C16 | H163 | 109.4° | 109.5° |
| O2 | B | O1 | 105.2° | 109.5° |
| O2 | B | OXT | 104.9° | 109.4° |
| B | O2 | H2 | 109.5° | 114.0° |
| O1 | B | OXT | 131.3° | 109.5° |
| B | O1 | H1 | 109.5° | 114.0° |
| B | OXT | HXT | 109.5° | 114.0° |
| C14 | C7 | C8 | 121.8° | 119.7° |
| C7 | C14 | C13 | 117.6° | 119.8° |
| C7 | C14 | H14 | 121.2° | 120.1° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C7 | C8 | C11 | 119.6° | 119.8° |
| C14 | C13 | C12 | 121.0° | 120.1° |
| C13 | C14 | H14 | 121.2° | 120.1° |
| C14 | C13 | H13 | 119.5° | 119.9° |
| C9 | C8 | C11 | 119.5° | 120.1° |
| C8 | C9 | C18 | 111.3° | 109.5° |
| C8 | C9 | C17 | 111.8° | 109.5° |
| C8 | C9 | H9 | 107.0° | 109.5° |
| C8 | C11 | C12 | 119.0° | 120.2° |
| C8 | C11 | H11 | 120.5° | 119.9° |
| C18 | C9 | C17 | 110.9° | 109.5° |
| C18 | C9 | H9 | 108.1° | 109.5° |
| C9 | C18 | H181 | 109.5° | 109.5° |
| C9 | C18 | H182 | 109.5° | 109.5° |
| C9 | C18 | H183 | 109.4° | 109.5° |
| C17 | C9 | H9 | 107.5° | 109.5° |
| C9 | C17 | H171 | 109.5° | 109.5° |
| C9 | C17 | H172 | 109.4° | 109.5° |
| C9 | C17 | H173 | 109.4° | 109.5° |
| C11 | C12 | C13 | 120.9° | 120.3° |
| C12 | C11 | H11 | 120.5° | 119.9° |
| C11 | C12 | H12 | 119.6° | 119.9° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| C13 | C12 | H12 | 119.5° | 119.8° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | N4 | C7 | 175.5° | 179.7° |
| O6 | C5 | N4 | C3 | 0.3° | 0.0° |
| O6 | C5 | C7 | C14 | 94.2° | 139.5° |
| O6 | C5 | C7 | C8 | 86.6° | 40.8° |
| O6 | C5 | N4 | H4 | 179.7° | 180.0° |
| C5 | N4 | C3 | H4 | 180.0° | 180.0° |
| C5 | N4 | C3 | B | 166.9° | 105.0° |
| C5 | N4 | C3 | C16 | 64.8° | 135.0° |
| N4 | C5 | C7 | C14 | 90.0° | 40.8° |
| N4 | C5 | C7 | C8 | 89.1° | 138.9° |
| C5 | N4 | C3 | H3 | 48.6° | 15.0° |
| C7 | C5 | N4 | C3 | 175.7° | 179.7° |
| C5 | C7 | C14 | C8 | 179.1° | 179.7° |
| C5 | C7 | C14 | C13 | 177.9° | 180.0° |
| C5 | C7 | C8 | C9 | 0.8° | 0.1° |
| C5 | C7 | C8 | C11 | 178.0° | 180.0° |
| C7 | C5 | N4 | H4 | 4.3° | 0.3° |
| C5 | C7 | C14 | H14 | 2.1° | 0.0° |
| N4 | C3 | B | C16 | 128.1° | 120.0° |
| N4 | C3 | B | H3 | 118.6° | 120.1° |
| N4 | C3 | C16 | H3 | 117.8° | 120.0° |
| N4 | C3 | B | O2 | 70.8° | 60.0° |
| N4 | C3 | B | O1 | 41.5° | 180.0° |
| N4 | C3 | B | OXT | 178.4° | 60.0° |
| N4 | C3 | C16 | H161 | 177.3° | 60.0° |
| N4 | C3 | C16 | H162 | 62.7° | 180.0° |
| N4 | C3 | C16 | H163 | 57.3° | 60.0° |
| B | C3 | C16 | H3 | 117.3° | 119.9° |
| C3 | B | O2 | O1 | 116.2° | 120.0° |
| C3 | B | O2 | OXT | 102.6° | 120.0° |
| C3 | B | O1 | OXT | 122.3° | 120.0° |
| B | C3 | N4 | H4 | 13.1° | 75.0° |
| B | C3 | C16 | H161 | 57.8° | 180.0° |
| B | C3 | C16 | H162 | 62.2° | 60.0° |
| B | C3 | C16 | H163 | 177.8° | 60.1° |
| C3 | B | O2 | H2 | 60.4° | 180.0° |
| C3 | B | O1 | H1 | 34.6° | 60.0° |
| C3 | B | OXT | HXT | 99.5° | 59.9° |
| C16 | C3 | B | O2 | 161.2° | 60.0° |
| C16 | C3 | B | O1 | 86.6° | 60.0° |
| C16 | C3 | B | OXT | 53.5° | 180.0° |
| C16 | C3 | N4 | H4 | 115.2° | 45.0° |
| C3 | C16 | H161 | H162 | 120.0° | 120.0° |
| C3 | C16 | H161 | H163 | 120.0° | 119.9° |
| C3 | C16 | H162 | H163 | 120.0° | 120.0° |
| O2 | B | O1 | OXT | 126.3° | 120.0° |
| O2 | B | C3 | H3 | 47.8° | 180.0° |
| O2 | B | O1 | H1 | 145.9° | 60.0° |
| O2 | B | OXT | HXT | 7.1° | 60.1° |
| O1 | B | C3 | H3 | 160.1° | 60.0° |
| O1 | B | O2 | H2 | 55.8° | 60.0° |
| O1 | B | OXT | HXT | 133.5° | 180.0° |
| OXT | B | C3 | H3 | 59.8° | 60.1° |
| OXT | B | O2 | H2 | 163.0° | 60.0° |
| OXT | B | O1 | H1 | 87.8° | 180.0° |
| C7 | C14 | C13 | H14 | 180.0° | 179.9° |
| C14 | C7 | C8 | C9 | 178.3° | 179.8° |
| C14 | C7 | C8 | C11 | 2.9° | 0.3° |
| C7 | C14 | C13 | C12 | 2.4° | 0.1° |
| C7 | C14 | C13 | H13 | 177.6° | 180.0° |
| C8 | C7 | C14 | C13 | 3.0° | 0.3° |
| C7 | C8 | C9 | C11 | 178.8° | 179.9° |
| C7 | C8 | C9 | C18 | 83.8° | 113.2° |
| C7 | C8 | C9 | C17 | 151.5° | 126.8° |
| C7 | C8 | C11 | C12 | 2.1° | 0.0° |
| C8 | C7 | C14 | H14 | 177.0° | 179.7° |
| C7 | C8 | C9 | H9 | 34.1° | 6.8° |
| C7 | C8 | C11 | H11 | 177.9° | 180.0° |
| C14 | C13 | C12 | C11 | 1.7° | 0.2° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 178.3° | 180.0° |
| C8 | C9 | C18 | C17 | 125.2° | 120.0° |
| C8 | C9 | C18 | H9 | 117.2° | 120.0° |
| C8 | C9 | C17 | H9 | 117.2° | 120.0° |
| C9 | C8 | C11 | C12 | 179.1° | 180.0° |
| C9 | C8 | C11 | H11 | 0.9° | 0.1° |
| C8 | C9 | C18 | H181 | 8.3° | 180.0° |
| C8 | C9 | C18 | H182 | 128.3° | 60.0° |
| C8 | C9 | C18 | H183 | 111.7° | 60.0° |
| C8 | C9 | C17 | H171 | 5.3° | 60.0° |
| C8 | C9 | C17 | H172 | 114.7° | 180.0° |
| C8 | C9 | C17 | H173 | 125.3° | 60.0° |
| C11 | C8 | C9 | C18 | 97.4° | 66.7° |
| C11 | C8 | C9 | C17 | 27.2° | 53.3° |
| C8 | C11 | C12 | H11 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 1.5° | 0.2° |
| C11 | C8 | C9 | H9 | 144.7° | 173.3° |
| C8 | C11 | C12 | H12 | 178.5° | 180.0° |
| C18 | C9 | C17 | H9 | 117.9° | 120.0° |
| C9 | C18 | H181 | H182 | 120.0° | 120.0° |
| C9 | C18 | H181 | H183 | 120.0° | 120.0° |
| C9 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C9 | C17 | H171 | 130.2° | 180.0° |
| C18 | C9 | C17 | H172 | 10.2° | 60.0° |
| C18 | C9 | C17 | H173 | 109.8° | 60.0° |
| C17 | C9 | C18 | H181 | 133.5° | 60.0° |
| C17 | C9 | C18 | H182 | 106.5° | 180.0° |
| C17 | C9 | C18 | H183 | 13.5° | 60.0° |
| C9 | C17 | H171 | H172 | 120.0° | 120.0° |
| C9 | C17 | H171 | H173 | 120.0° | 120.1° |
| C9 | C17 | H172 | H173 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 178.3° | 179.7° |
| C12 | C13 | C14 | H14 | 177.6° | 180.0° |
| C13 | C12 | C11 | H11 | 178.5° | 179.7° |
| H4 | N4 | C3 | H3 | 131.4° | 165.0° |
| H3 | C3 | C16 | H161 | 59.5° | 60.1° |
| H3 | C3 | C16 | H162 | 179.5° | 59.9° |
| H3 | C3 | C16 | H163 | 60.5° | NaN° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 2.4° | 0.1° |
| H13 | C13 | C12 | H12 | 1.7° | 0.0° |
| H9 | C9 | C18 | H181 | 109.0° | 60.0° |
| H9 | C9 | C18 | H182 | 11.1° | 60.0° |
| H9 | C9 | C18 | H183 | 131.1° | 180.0° |
| H9 | C9 | C17 | H171 | 111.8° | 60.0° |
| H9 | C9 | C17 | H172 | 128.1° | 60.0° |
| H9 | C9 | C17 | H173 | 8.1° | 180.0° |
| H11 | C11 | C12 | H12 | 1.5° | 0.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
