E07
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | O2 | sing | 1.37Å | 1.55Å | |
| B | O1 | sing | 1.37Å | 1.57Å | |
| B | C3 | sing | 1.60Å | 1.42Å | |
| B | OXT | sing | 1.37Å | 1.53Å | |
| C3 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C5 | sing | 1.35Å | 1.45Å | |
| C5 | O6 | doub | 1.22Å | 1.23Å | |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C17 | doub | 1.38Å | 1.48Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | B | O1 | 107.8° | 109.5° |
| O2 | B | C3 | 108.1° | 109.5° |
| O2 | B | OXT | 103.6° | 109.5° |
| B | O2 | H2 | 109.5° | 114.0° |
| O1 | B | C3 | 115.6° | 109.4° |
| O1 | B | OXT | 115.4° | 109.5° |
| B | O1 | H1 | 109.5° | 114.0° |
| C3 | B | OXT | 105.5° | 109.5° |
| B | C3 | C16 | 114.9° | 109.4° |
| B | C3 | N4 | 107.4° | 109.5° |
| B | C3 | H3 | 108.7° | 109.5° |
| B | OXT | HXT | 109.5° | 114.0° |
| C16 | C3 | N4 | 113.6° | 109.4° |
| C16 | C3 | H3 | 101.8° | 109.5° |
| C3 | C16 | H161 | 109.5° | 109.4° |
| C3 | C16 | H162 | 109.5° | 109.5° |
| C3 | C16 | H163 | 109.5° | 109.5° |
| C3 | N4 | C5 | 126.4° | 120.0° |
| N4 | C3 | H3 | 110.2° | 109.5° |
| C3 | N4 | H4 | 116.8° | 120.0° |
| N4 | C5 | O6 | 125.1° | 120.0° |
| N4 | C5 | C7 | 114.6° | 120.0° |
| C5 | N4 | H4 | 116.8° | 120.0° |
| O6 | C5 | C7 | 120.2° | 120.0° |
| C5 | C7 | C14 | 120.5° | 120.1° |
| C5 | C7 | C8 | 118.3° | 120.2° |
| C14 | C7 | C8 | 120.8° | 119.7° |
| C7 | C14 | C13 | 117.7° | 119.8° |
| C7 | C14 | H14 | 121.1° | 120.1° |
| C7 | C8 | C11 | 121.7° | 119.9° |
| C7 | C8 | C9 | 119.4° | 120.0° |
| C14 | C13 | C12 | 121.6° | 120.1° |
| C13 | C14 | H14 | 121.2° | 120.1° |
| C14 | C13 | H13 | 119.2° | 119.9° |
| C13 | C12 | C11 | 120.5° | 120.3° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| C13 | C12 | H12 | 119.8° | 119.8° |
| C12 | C11 | C8 | 117.8° | 120.2° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C12 | C11 | H11 | 121.1° | 120.0° |
| C11 | C8 | C9 | 119.0° | 120.1° |
| C8 | C11 | H11 | 121.1° | 119.9° |
| C8 | C9 | C10 | 109.3° | 109.5° |
| C8 | C9 | H91C | 109.5° | 109.5° |
| C8 | C9 | H92C | 109.6° | 109.5° |
| C9 | C10 | C21 | 118.6° | 120.0° |
| C9 | C10 | C17 | 119.7° | 120.0° |
| C10 | C9 | H91C | 109.5° | 109.5° |
| C10 | C9 | H92C | 109.6° | 109.4° |
| C21 | C10 | C17 | 121.7° | 120.0° |
| C10 | C21 | C20 | 120.1° | 120.0° |
| C10 | C21 | H21 | 119.9° | 120.0° |
| C10 | C17 | C18 | 116.2° | 120.0° |
| C10 | C17 | H17 | 121.9° | 120.0° |
| C21 | C20 | C19 | 118.2° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.9° | 120.0° |
| C20 | C19 | C18 | 122.9° | 120.0° |
| C19 | C20 | H20 | 120.9° | 120.0° |
| C20 | C19 | H19 | 118.6° | 120.0° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| C18 | C19 | H19 | 118.5° | 120.0° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C18 | C17 | H17 | 121.9° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | B | O1 | C3 | 121.1° | 120.0° |
| O2 | B | O1 | OXT | 115.2° | 120.0° |
| O2 | B | C3 | OXT | 110.3° | 120.0° |
| O2 | B | C3 | C16 | 160.4° | 60.0° |
| O2 | B | C3 | N4 | 72.2° | 180.0° |
| O2 | B | O1 | H1 | 153.5° | 60.0° |
| O2 | B | C3 | H3 | 47.1° | 60.0° |
| O2 | B | OXT | HXT | 9.3° | 60.0° |
| O1 | B | C3 | OXT | 128.8° | 120.0° |
| O1 | B | C3 | C16 | 78.7° | 180.0° |
| O1 | B | C3 | N4 | 48.8° | 60.0° |
| O1 | B | O2 | H2 | 68.6° | 60.0° |
| O1 | B | C3 | H3 | 168.0° | 60.0° |
| O1 | B | OXT | HXT | 126.9° | 180.0° |
| B | C3 | C16 | N4 | 124.3° | 119.9° |
| B | C3 | C16 | H3 | 117.3° | 120.0° |
| B | C3 | N4 | H3 | 118.3° | 120.0° |
| B | C3 | N4 | C5 | 166.6° | 105.0° |
| C3 | B | O2 | H2 | 57.1° | 179.9° |
| C3 | B | O1 | H1 | 32.4° | 60.0° |
| C3 | B | OXT | HXT | 104.2° | 60.0° |
| B | C3 | C16 | H161 | 53.9° | 180.0° |
| B | C3 | C16 | H162 | 66.1° | 60.0° |
| B | C3 | C16 | H163 | 173.9° | 60.0° |
| B | C3 | N4 | H4 | 13.4° | 75.0° |
| OXT | B | C3 | C16 | 50.1° | 60.0° |
| OXT | B | C3 | N4 | 177.5° | 59.9° |
| OXT | B | O2 | H2 | 168.7° | 60.0° |
| OXT | B | O1 | H1 | 91.3° | 180.0° |
| OXT | B | C3 | H3 | 63.2° | 180.0° |
| C16 | C3 | N4 | H3 | 113.5° | 120.1° |
| C16 | C3 | N4 | C5 | 65.2° | 135.0° |
| C3 | C16 | H161 | H162 | 120.0° | 120.0° |
| C3 | C16 | H161 | H163 | 120.0° | 120.0° |
| C3 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C3 | N4 | H4 | 114.9° | 45.0° |
| C3 | N4 | C5 | H4 | 180.0° | 180.0° |
| C3 | N4 | C5 | O6 | 1.9° | 0.0° |
| C3 | N4 | C5 | C7 | 175.0° | 180.0° |
| N4 | C3 | C16 | H161 | 178.2° | 60.0° |
| N4 | C3 | C16 | H162 | 58.2° | 180.0° |
| N4 | C3 | C16 | H163 | 61.8° | 60.0° |
| N4 | C5 | O6 | C7 | 176.8° | 180.0° |
| N4 | C5 | C7 | C14 | 75.7° | 5.8° |
| N4 | C5 | C7 | C8 | 111.5° | 174.0° |
| C5 | N4 | C3 | H3 | 48.3° | 15.0° |
| O6 | C5 | C7 | C14 | 107.2° | 174.3° |
| O6 | C5 | C7 | C8 | 65.6° | 6.0° |
| O6 | C5 | N4 | H4 | 178.1° | 180.0° |
| C5 | C7 | C14 | C8 | 172.7° | 179.8° |
| C5 | C7 | C14 | C13 | 170.7° | 180.0° |
| C5 | C7 | C8 | C11 | 171.3° | 179.7° |
| C5 | C7 | C8 | C9 | 7.2° | 0.0° |
| C7 | C5 | N4 | H4 | 5.0° | 0.0° |
| C5 | C7 | C14 | H14 | 9.3° | 0.0° |
| C7 | C14 | C13 | H14 | 180.0° | 180.0° |
| C7 | C14 | C13 | C12 | 1.3° | 0.1° |
| C14 | C7 | C8 | C11 | 1.5° | 0.5° |
| C14 | C7 | C8 | C9 | 180.0° | 179.7° |
| C7 | C14 | C13 | H13 | 178.7° | 180.0° |
| C8 | C7 | C14 | C13 | 2.0° | 0.2° |
| C7 | C8 | C11 | C12 | 0.3° | 0.5° |
| C7 | C8 | C11 | C9 | 178.5° | 179.8° |
| C7 | C8 | C9 | C10 | 106.3° | 175.6° |
| C8 | C7 | C14 | H14 | 178.0° | 179.8° |
| C7 | C8 | C11 | H11 | 179.7° | 179.7° |
| C7 | C8 | C9 | H91C | 13.6° | 55.5° |
| C7 | C8 | C9 | H92C | 133.6° | 64.5° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 0.4° | 0.2° |
| C12 | C13 | C14 | H14 | 178.7° | 180.0° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C12 | C11 | C8 | H11 | 180.0° | 179.7° |
| C12 | C11 | C8 | C9 | 178.8° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C8 | C9 | C10 | 75.1° | 4.7° |
| C8 | C11 | C12 | H12 | 179.6° | 179.7° |
| C11 | C8 | C9 | H91C | 164.9° | 124.7° |
| C11 | C8 | C9 | H92C | 45.0° | 115.2° |
| C8 | C9 | C10 | H91C | 120.0° | 120.0° |
| C8 | C9 | C10 | H92C | 120.1° | 120.0° |
| C8 | C9 | C10 | C21 | 104.6° | 94.5° |
| C8 | C9 | C10 | C17 | 77.3° | 85.8° |
| C9 | C8 | C11 | H11 | 1.2° | 0.0° |
| C8 | C9 | H91C | H92C | 120.1° | 120.0° |
| C9 | C10 | C21 | C17 | 178.1° | 179.8° |
| C9 | C10 | C21 | C20 | 174.5° | 180.0° |
| C9 | C10 | C17 | C18 | 173.7° | 179.8° |
| C10 | C9 | H91C | H92C | 120.1° | 119.9° |
| C9 | C10 | C21 | H21 | 5.5° | 0.0° |
| C9 | C10 | C17 | H17 | 6.3° | 0.0° |
| C10 | C21 | C20 | H21 | 180.0° | 180.0° |
| C10 | C21 | C20 | C19 | 1.3° | 0.0° |
| C21 | C10 | C17 | C18 | 4.4° | 0.4° |
| C21 | C10 | C9 | H91C | 135.4° | 25.6° |
| C21 | C10 | C9 | H92C | 15.5° | 145.5° |
| C21 | C10 | C17 | H17 | 175.6° | 179.7° |
| C10 | C21 | C20 | H20 | 178.8° | 180.0° |
| C17 | C10 | C21 | C20 | 3.6° | 0.2° |
| C10 | C17 | C18 | C19 | 3.0° | 0.4° |
| C10 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C10 | C9 | H91C | 42.7° | 154.2° |
| C17 | C10 | C9 | H92C | 162.6° | 34.2° |
| C17 | C10 | C21 | H21 | 176.4° | 179.7° |
| C10 | C17 | C18 | H18 | 177.0° | 179.7° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | H19 | 179.9° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.1° |
| C19 | C20 | C21 | H21 | 178.7° | 180.0° |
| C20 | C19 | C18 | H18 | 179.1° | 179.9° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 177.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.1° | 179.9° |
| H3 | C3 | C16 | H161 | 63.4° | 60.0° |
| H3 | C3 | C16 | H162 | 176.6° | 59.9° |
| H3 | C3 | C16 | H163 | 56.6° | 179.9° |
| H3 | C3 | N4 | H4 | 131.7° | 165.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H14 | C14 | C13 | H13 | 1.3° | 0.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C11 | H11 | 0.4° | 0.0° |
| H21 | C21 | C20 | H20 | 1.2° | 0.1° |
| H17 | C17 | C18 | H18 | 3.0° | 0.1° |
| H20 | C20 | C19 | H19 | 0.1° | 0.0° |
| H19 | C19 | C18 | H18 | 0.9° | 0.1° |
