E06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | doub | 1.22Å | 1.22Å | |
| C5 | N4 | sing | 1.35Å | 1.45Å | |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| N4 | C3 | sing | 1.46Å | 1.47Å | |
| C3 | B | sing | 1.60Å | 1.51Å | |
| C3 | C16 | sing | 1.53Å | 1.48Å | |
| B | O2 | sing | 1.37Å | 1.53Å | |
| B | O1 | sing | 1.37Å | 1.56Å | |
| B | OXO | sing | 1.37Å | 1.54Å | |
| C7 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | F9 | sing | 1.35Å | 1.34Å | |
| C8 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | 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 | |
| OXO | HXO | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | N4 | 118.9° | 119.9° |
| O6 | C5 | C7 | 116.6° | 120.0° |
| N4 | C5 | C7 | 124.5° | 120.0° |
| C5 | N4 | C3 | 130.1° | 120.0° |
| C5 | N4 | H4 | 115.0° | 120.0° |
| C5 | C7 | C14 | 119.3° | 120.2° |
| C5 | C7 | C8 | 123.7° | 120.2° |
| N4 | C3 | B | 108.9° | 109.5° |
| N4 | C3 | C16 | 110.6° | 109.4° |
| C3 | N4 | H4 | 115.0° | 120.0° |
| N4 | C3 | H3 | 110.1° | 109.5° |
| B | C3 | C16 | 112.3° | 109.5° |
| C3 | B | O2 | 112.0° | 109.4° |
| C3 | B | O1 | 112.8° | 109.5° |
| C3 | B | OXO | 111.4° | 109.5° |
| B | C3 | H3 | 108.3° | 109.5° |
| C16 | C3 | H3 | 106.5° | 109.4° |
| C3 | C16 | H161 | 109.5° | 109.5° |
| C3 | C16 | H162 | 109.4° | 109.5° |
| C3 | C16 | H163 | 109.5° | 109.5° |
| O2 | B | O1 | 109.3° | 109.5° |
| O2 | B | OXO | 106.7° | 109.5° |
| B | O2 | H2 | 109.5° | 114.0° |
| O1 | B | OXO | 104.1° | 109.5° |
| B | O1 | H1 | 109.5° | 114.0° |
| B | OXO | HXO | 109.5° | 114.0° |
| C14 | C7 | C8 | 116.8° | 119.6° |
| C7 | C14 | F15 | 117.8° | 120.1° |
| C7 | C14 | C13 | 121.7° | 119.8° |
| C7 | C8 | F9 | 118.7° | 120.1° |
| C7 | C8 | C11 | 122.1° | 119.8° |
| F15 | C14 | C13 | 120.5° | 120.1° |
| C14 | C13 | C12 | 120.7° | 120.2° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| F9 | C8 | C11 | 119.1° | 120.1° |
| C8 | C11 | C12 | 119.7° | 120.2° |
| C8 | C11 | H11 | 120.2° | 119.9° |
| C11 | C12 | C13 | 118.8° | 120.4° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H12 | 120.6° | 119.8° |
| C12 | C13 | H13 | 119.6° | 119.9° |
| C13 | C12 | H12 | 120.6° | 119.8° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | N4 | C7 | 179.8° | 179.7° |
| O6 | C5 | N4 | C3 | 14.1° | 0.0° |
| O6 | C5 | C7 | C14 | 53.7° | 90.0° |
| O6 | C5 | C7 | C8 | 120.8° | 90.3° |
| O6 | C5 | N4 | H4 | 165.9° | 180.0° |
| C5 | N4 | C3 | H4 | 180.0° | 180.0° |
| C5 | N4 | C3 | B | 155.3° | 105.0° |
| C5 | N4 | C3 | C16 | 31.4° | 135.0° |
| N4 | C5 | C7 | C14 | 126.1° | 90.3° |
| N4 | C5 | C7 | C8 | 59.3° | 89.4° |
| C5 | N4 | C3 | H3 | 86.1° | 15.1° |
| C7 | C5 | N4 | C3 | 166.1° | 179.8° |
| C5 | C7 | C14 | C8 | 174.9° | 179.7° |
| C5 | C7 | C14 | F15 | 2.4° | 0.0° |
| C5 | C7 | C14 | C13 | 177.2° | 180.0° |
| C5 | C7 | C8 | F9 | 7.1° | 0.1° |
| C5 | C7 | C8 | C11 | 174.9° | 180.0° |
| C7 | C5 | N4 | H4 | 13.9° | 0.3° |
| N4 | C3 | B | C16 | 122.8° | 120.0° |
| N4 | C3 | B | H3 | 119.8° | 120.0° |
| N4 | C3 | C16 | H3 | 119.7° | 119.9° |
| N4 | C3 | B | O2 | 180.0° | 60.0° |
| N4 | C3 | B | O1 | 56.1° | 180.0° |
| N4 | C3 | B | OXO | 60.6° | 60.0° |
| N4 | C3 | C16 | H161 | 85.8° | 60.0° |
| N4 | C3 | C16 | H162 | 34.2° | 60.0° |
| N4 | C3 | C16 | H163 | 154.2° | 180.0° |
| B | C3 | C16 | H3 | 118.4° | 120.0° |
| C3 | B | O2 | O1 | 125.8° | 120.0° |
| C3 | B | O2 | OXO | 122.2° | 120.0° |
| C3 | B | O1 | OXO | 121.0° | 120.0° |
| B | C3 | N4 | H4 | 24.7° | 75.0° |
| B | C3 | C16 | H161 | 152.3° | 180.0° |
| B | C3 | C16 | H162 | 87.7° | 60.0° |
| B | C3 | C16 | H163 | 32.3° | 60.0° |
| C3 | B | O2 | H2 | 54.9° | 60.0° |
| C3 | B | O1 | H1 | 154.8° | 180.0° |
| C3 | B | OXO | HXO | 152.9° | 60.0° |
| C16 | C3 | B | O2 | 57.2° | 180.0° |
| C16 | C3 | B | O1 | 66.7° | 60.0° |
| C16 | C3 | B | OXO | 176.6° | 60.0° |
| C16 | C3 | N4 | H4 | 148.6° | 45.0° |
| C3 | C16 | H161 | H162 | 120.0° | 120.0° |
| C3 | C16 | H161 | H163 | 120.0° | 120.0° |
| C3 | C16 | H162 | H163 | 120.0° | 120.0° |
| O2 | B | O1 | OXO | 113.7° | 120.0° |
| O2 | B | C3 | H3 | 60.2° | 60.0° |
| O2 | B | O1 | H1 | 29.5° | 60.0° |
| O2 | B | OXO | HXO | 84.6° | 179.9° |
| O1 | B | C3 | H3 | 175.9° | 60.0° |
| O1 | B | O2 | H2 | 179.3° | 59.9° |
| O1 | B | OXO | HXO | 30.9° | 60.0° |
| OXO | B | C3 | H3 | 59.2° | 180.0° |
| OXO | B | O2 | H2 | 67.3° | 179.9° |
| OXO | B | O1 | H1 | 84.2° | 60.0° |
| C7 | C14 | F15 | C13 | 179.6° | 180.0° |
| C14 | C7 | C8 | F9 | 178.3° | 179.8° |
| C14 | C7 | C8 | C11 | 0.3° | 0.4° |
| C7 | C14 | C13 | C12 | 2.6° | 0.0° |
| C7 | C14 | C13 | H13 | 177.4° | 179.9° |
| C8 | C7 | C14 | F15 | 177.2° | 179.7° |
| C8 | C7 | C14 | C13 | 2.4° | 0.3° |
| C7 | C8 | F9 | C11 | 178.1° | 179.9° |
| C7 | C8 | C11 | C12 | 1.6° | 0.1° |
| C7 | C8 | C11 | H11 | 178.4° | 180.0° |
| F15 | C14 | C13 | C12 | 177.0° | 180.0° |
| F15 | C14 | C13 | H13 | 3.1° | 0.1° |
| C14 | C13 | C12 | C11 | 0.7° | 0.3° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| F9 | C8 | C11 | C12 | 176.4° | 179.9° |
| F9 | C8 | C11 | H11 | 3.6° | 0.1° |
| C8 | C11 | C12 | H11 | 180.0° | 179.9° |
| C8 | C11 | C12 | C13 | 1.4° | 0.2° |
| C8 | C11 | C12 | H12 | 178.6° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H13 | 179.3° | 179.8° |
| C13 | C12 | C11 | H11 | 178.6° | 179.7° |
| H4 | N4 | C3 | H3 | 94.0° | 165.0° |
| H3 | C3 | C16 | H161 | 33.8° | 60.0° |
| H3 | C3 | C16 | H162 | 153.8° | 180.0° |
| H3 | C3 | C16 | H163 | 86.1° | 60.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H13 | C13 | C12 | H12 | 0.6° | 0.1° |
| H11 | C11 | C12 | H12 | 1.4° | 0.0° |
