B5O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | N9 | doub | 1.29Å | 1.26Å | Aromatic |
| N10 | C5 | sing | 1.33Å | 1.41Å | Aromatic |
| O4 | C3 | doub | 1.21Å | 1.28Å | |
| N9 | N8 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | C3 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.52Å | 1.47Å | |
| N8 | C6 | sing | 1.34Å | 1.40Å | Aromatic |
| N8 | C11 | sing | 1.40Å | 1.50Å | |
| C6 | C7 | sing | 1.50Å | 1.40Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| F27 | C13 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.53Å | 1.56Å | |
| C1 | C28 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| C25 | O26 | sing | 1.43Å | 1.41Å | |
| C25 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C18 | sing | 1.48Å | 1.48Å | |
| C15 | F17 | sing | 1.35Å | 1.36Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.53Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.35Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C1 | H011 | sing | 1.09Å | 1.10Å | |
| C2 | H022 | sing | 1.09Å | 1.10Å | |
| C2 | H021 | sing | 1.09Å | 1.10Å | |
| C7 | H071 | sing | 1.09Å | 1.10Å | |
| C7 | H072 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| O26 | H261 | sing | 0.97Å | 0.95Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | N10 | C5 | 111.0° | 109.3° |
| N10 | N9 | N8 | 111.3° | 108.8° |
| N10 | C5 | C3 | 135.9° | 130.3° |
| N10 | C5 | C6 | 104.6° | 108.5° |
| O4 | C3 | C5 | 125.7° | 122.4° |
| O4 | C3 | C2 | 115.0° | 122.4° |
| N9 | N8 | C6 | 102.9° | 106.8° |
| N9 | N8 | C11 | 126.1° | 126.6° |
| C3 | C5 | C6 | 119.4° | 121.1° |
| C5 | C3 | C2 | 119.3° | 115.2° |
| C5 | C6 | N8 | 110.2° | 106.6° |
| C5 | C6 | C7 | 122.2° | 123.5° |
| C3 | C2 | C1 | 111.3° | 108.5° |
| C3 | C2 | H022 | 109.0° | 109.6° |
| C3 | C2 | H021 | 109.0° | 109.8° |
| C6 | N8 | C11 | 131.0° | 126.6° |
| N8 | C6 | C7 | 127.7° | 129.9° |
| N8 | C11 | C12 | 119.4° | 119.9° |
| N8 | C11 | C16 | 121.7° | 119.9° |
| C6 | C7 | C1 | 118.5° | 109.3° |
| C6 | C7 | H071 | 107.2° | 109.5° |
| C6 | C7 | H072 | 107.2° | 109.5° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C12 | C11 | C16 | 118.9° | 120.2° |
| C11 | C12 | H121 | 119.6° | 120.0° |
| C12 | C13 | F27 | 117.7° | 120.1° |
| C12 | C13 | C14 | 122.8° | 120.0° |
| C13 | C12 | H121 | 119.6° | 119.9° |
| C11 | C16 | C15 | 118.3° | 120.1° |
| C11 | C16 | H161 | 120.9° | 119.9° |
| C2 | C1 | C7 | 109.8° | 110.5° |
| C2 | C1 | C28 | 115.0° | 109.3° |
| C2 | C1 | H011 | 107.7° | 109.2° |
| C1 | C2 | H022 | 109.0° | 109.7° |
| C1 | C2 | H021 | 109.0° | 109.6° |
| F27 | C13 | C14 | 119.5° | 120.0° |
| C13 | C14 | C15 | 116.2° | 119.8° |
| C13 | C14 | C18 | 120.1° | 120.1° |
| C7 | C1 | C28 | 108.8° | 109.3° |
| C7 | C1 | H011 | 107.4° | 109.3° |
| C1 | C7 | H071 | 107.2° | 109.5° |
| C1 | C7 | H072 | 107.2° | 109.4° |
| C1 | C28 | C30 | 113.6° | 109.5° |
| C1 | C28 | C29 | 114.6° | 109.5° |
| C1 | C28 | H281 | 106.2° | 109.5° |
| C28 | C1 | H011 | 107.9° | 109.3° |
| C16 | C15 | C14 | 123.0° | 119.9° |
| C16 | C15 | F17 | 117.8° | 120.1° |
| C15 | C16 | H161 | 120.9° | 120.0° |
| O26 | C25 | C20 | 110.6° | 109.5° |
| O26 | C25 | H251 | 109.2° | 109.5° |
| O26 | C25 | H252 | 109.2° | 109.4° |
| C25 | O26 | H261 | 109.5° | 114.0° |
| C25 | C20 | C19 | 121.0° | 119.9° |
| C25 | C20 | C21 | 121.3° | 119.9° |
| C20 | C25 | H251 | 109.2° | 109.5° |
| C20 | C25 | H252 | 109.2° | 109.5° |
| C20 | C19 | C18 | 123.5° | 119.9° |
| C19 | C20 | C21 | 117.6° | 120.2° |
| C20 | C19 | H191 | 118.2° | 120.1° |
| C19 | C18 | C14 | 120.3° | 120.1° |
| C19 | C18 | C23 | 116.6° | 119.7° |
| C18 | C19 | H191 | 118.2° | 120.0° |
| C15 | C14 | C18 | 123.6° | 120.1° |
| C14 | C15 | F17 | 119.2° | 120.0° |
| C14 | C18 | C23 | 123.1° | 120.1° |
| C20 | C21 | C22 | 120.7° | 120.3° |
| C20 | C21 | H211 | 119.7° | 119.9° |
| C18 | C23 | C22 | 121.8° | 119.8° |
| C18 | C23 | F24 | 120.7° | 120.1° |
| C30 | C28 | C29 | 109.2° | 109.5° |
| C30 | C28 | H281 | 106.4° | 109.4° |
| C28 | C30 | H302 | 109.5° | 109.4° |
| C28 | C30 | H303 | 109.5° | 109.5° |
| C28 | C30 | H301 | 109.5° | 109.5° |
| C29 | C28 | H281 | 106.2° | 109.5° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.4° |
| C28 | C29 | H293 | 109.5° | 109.5° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C22 | C21 | H211 | 119.7° | 119.8° |
| C21 | C22 | H221 | 120.1° | 120.0° |
| C22 | C23 | F24 | 117.5° | 120.1° |
| C23 | C22 | H221 | 120.1° | 119.9° |
| H022 | C2 | H021 | 109.5° | 109.6° |
| H071 | C7 | H072 | 109.5° | 109.6° |
| H251 | C25 | H252 | 109.4° | 109.4° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.4° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.4° | 109.4° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| H303 | C30 | H301 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | N10 | C5 | C3 | 179.1° | 179.9° |
| N9 | N10 | C5 | C6 | 0.0° | 0.2° |
| N10 | N9 | N8 | C6 | 0.1° | 0.0° |
| N10 | N9 | N8 | C11 | 179.6° | 179.9° |
| N10 | C5 | C3 | O4 | 15.2° | 11.7° |
| C5 | N10 | N9 | N8 | 0.0° | 0.1° |
| N10 | C5 | C3 | C6 | 179.0° | 180.0° |
| N10 | C5 | C3 | C2 | 165.5° | 168.3° |
| N10 | C5 | C6 | N8 | 0.0° | 0.2° |
| N10 | C5 | C6 | C7 | 179.7° | 179.9° |
| O4 | C3 | C5 | C2 | 179.3° | 179.9° |
| O4 | C3 | C5 | C6 | 165.8° | 168.3° |
| O4 | C3 | C2 | C1 | 139.6° | 137.1° |
| O4 | C3 | C2 | H022 | 100.1° | 17.3° |
| O4 | C3 | C2 | H021 | 19.3° | 103.1° |
| N9 | N8 | C6 | C5 | 0.1° | 0.1° |
| N9 | N8 | C6 | C11 | 179.6° | 179.9° |
| N9 | N8 | C6 | C7 | 179.7° | 179.9° |
| N9 | N8 | C11 | C12 | 60.4° | 145.0° |
| N9 | N8 | C11 | C16 | 119.6° | 35.1° |
| C3 | C5 | C6 | N8 | 179.3° | 179.8° |
| C3 | C5 | C6 | C7 | 1.0° | 0.1° |
| C5 | C3 | C2 | C1 | 39.8° | 43.0° |
| C5 | C3 | C2 | H022 | 80.5° | 162.7° |
| C5 | C3 | C2 | H021 | 160.1° | 76.8° |
| C6 | C5 | C3 | C2 | 13.5° | 11.7° |
| C5 | C6 | N8 | C7 | 179.6° | 180.0° |
| C5 | C6 | N8 | C11 | 179.6° | 179.8° |
| C5 | C6 | C7 | C1 | 12.9° | 20.4° |
| C5 | C6 | C7 | H071 | 134.2° | 99.6° |
| C5 | C6 | C7 | H072 | 108.4° | 140.2° |
| C3 | C2 | C1 | H022 | 120.3° | 119.7° |
| C3 | C2 | C1 | H021 | 120.3° | 119.9° |
| C3 | C2 | C1 | C7 | 49.7° | 64.8° |
| C3 | C2 | C1 | C28 | 172.7° | 175.0° |
| C3 | C2 | C1 | H011 | 67.0° | 55.5° |
| C3 | C2 | H022 | H021 | 119.1° | 120.6° |
| C6 | N8 | C11 | C12 | 119.1° | 35.0° |
| C6 | N8 | C11 | C16 | 60.8° | 145.0° |
| N8 | C6 | C7 | C1 | 166.7° | 159.7° |
| N8 | C6 | C7 | H071 | 45.4° | 80.3° |
| N8 | C6 | C7 | H072 | 72.0° | 39.8° |
| C11 | N8 | C6 | C7 | 0.0° | 0.2° |
| N8 | C11 | C12 | C16 | 179.9° | 179.9° |
| N8 | C11 | C12 | C13 | 179.0° | 180.0° |
| N8 | C11 | C16 | C15 | 179.2° | 180.0° |
| N8 | C11 | C12 | H121 | 1.0° | 0.0° |
| N8 | C11 | C16 | H161 | 0.8° | 0.1° |
| C6 | C7 | C1 | C2 | 38.3° | 52.4° |
| C6 | C7 | C1 | H071 | 121.3° | 120.0° |
| C6 | C7 | C1 | H072 | 121.3° | 119.9° |
| C6 | C7 | C1 | C28 | 165.0° | 172.6° |
| C6 | C7 | C1 | H011 | 78.5° | 67.8° |
| C6 | C7 | H071 | H072 | 115.9° | 120.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | F27 | 179.9° | 179.7° |
| C11 | C12 | C13 | C14 | 1.0° | 0.1° |
| C12 | C11 | C16 | C15 | 0.8° | 0.0° |
| C12 | C11 | C16 | H161 | 179.1° | 180.0° |
| C13 | C12 | C11 | C16 | 1.1° | 0.1° |
| C12 | C13 | F27 | C14 | 179.1° | 179.8° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | C18 | 180.0° | 180.0° |
| C11 | C16 | C15 | H161 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.6° | 0.0° |
| C11 | C16 | C15 | F17 | 179.8° | 180.0° |
| C16 | C11 | C12 | H121 | 178.9° | 180.0° |
| C2 | C1 | C7 | C28 | 126.6° | 120.3° |
| C2 | C1 | C7 | H011 | 116.9° | 120.2° |
| C2 | C1 | C28 | H011 | 120.2° | 119.5° |
| C2 | C1 | C28 | C30 | 71.1° | 179.5° |
| C2 | C1 | C28 | C29 | 162.4° | 59.5° |
| C2 | C1 | C28 | H281 | 45.5° | 60.6° |
| C1 | C2 | H022 | H021 | 119.2° | 120.4° |
| C2 | C1 | C7 | H071 | 159.6° | 67.6° |
| C2 | C1 | C7 | H072 | 82.9° | 172.2° |
| F27 | C13 | C14 | C15 | 179.7° | 179.7° |
| F27 | C13 | C14 | C18 | 1.0° | 0.2° |
| F27 | C13 | C12 | H121 | 0.1° | 0.2° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C18 | C19 | 49.2° | 90.1° |
| C13 | C14 | C15 | C18 | 179.3° | 179.9° |
| C13 | C14 | C15 | F17 | 179.9° | 179.9° |
| C13 | C14 | C18 | C23 | 130.7° | 90.0° |
| C14 | C13 | C12 | H121 | 179.0° | 180.0° |
| C7 | C1 | C28 | H011 | 116.2° | 119.5° |
| C7 | C1 | C28 | C30 | 165.3° | 59.5° |
| C7 | C1 | C28 | C29 | 38.8° | 179.5° |
| C7 | C1 | C28 | H281 | 78.1° | 60.5° |
| C7 | C1 | C2 | H022 | 70.6° | 175.5° |
| C7 | C1 | C2 | H021 | 170.0° | 55.1° |
| C1 | C7 | H071 | H072 | 115.9° | 120.1° |
| C1 | C28 | C30 | C29 | 129.3° | 120.1° |
| C1 | C28 | C30 | H281 | 116.4° | 120.0° |
| C1 | C28 | C29 | H281 | 116.9° | 120.0° |
| C28 | C1 | C2 | H022 | 52.5° | 55.3° |
| C28 | C1 | C2 | H021 | 67.0° | 65.1° |
| C28 | C1 | C7 | H071 | 73.7° | 52.7° |
| C28 | C1 | C7 | H072 | 43.7° | 67.5° |
| C1 | C28 | C29 | H291 | 180.0° | 180.0° |
| C1 | C28 | C29 | H292 | 60.0° | 60.0° |
| C1 | C28 | C29 | H293 | 60.0° | 60.0° |
| C1 | C28 | C30 | H302 | 180.0° | 60.0° |
| C1 | C28 | C30 | H303 | 60.0° | 59.9° |
| C1 | C28 | C30 | H301 | 60.0° | 180.0° |
| C16 | C15 | C14 | F17 | 179.7° | 180.0° |
| C16 | C15 | C14 | C18 | 179.7° | 180.0° |
| O26 | C25 | C20 | H251 | 120.2° | 120.0° |
| O26 | C25 | C20 | H252 | 120.2° | 120.0° |
| O26 | C25 | C20 | C19 | 119.9° | 90.3° |
| O26 | C25 | C20 | C21 | 59.6° | 90.0° |
| O26 | C25 | H251 | H252 | 119.5° | 119.9° |
| C25 | C20 | C19 | C21 | 179.6° | 179.7° |
| C25 | C20 | C19 | C18 | 179.9° | 179.7° |
| C25 | C20 | C21 | C22 | 179.8° | 179.7° |
| C25 | C20 | C21 | H211 | 0.2° | 0.3° |
| C25 | C20 | C19 | H191 | 0.1° | 0.3° |
| C20 | C25 | H251 | H252 | 119.4° | 120.0° |
| C20 | C25 | O26 | H261 | 180.0° | 180.0° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C20 | C19 | C18 | C14 | 179.5° | 180.0° |
| C20 | C19 | C18 | C23 | 0.3° | 0.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H211 | 179.7° | 180.0° |
| C19 | C20 | C25 | H251 | 0.2° | 29.7° |
| C19 | C20 | C25 | H252 | 119.8° | 149.7° |
| C19 | C18 | C14 | C15 | 130.1° | 90.0° |
| C19 | C18 | C14 | C23 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.0° |
| C19 | C18 | C23 | F24 | 179.9° | 180.0° |
| C15 | C14 | C18 | C23 | 50.1° | 89.9° |
| C14 | C15 | C16 | H161 | 179.4° | 180.0° |
| C18 | C14 | C15 | F17 | 0.6° | 0.1° |
| C14 | C18 | C23 | C22 | 179.6° | 180.0° |
| C14 | C18 | C23 | F24 | 0.3° | 0.0° |
| C14 | C18 | C19 | H191 | 0.5° | 0.1° |
| F17 | C15 | C16 | H161 | 0.3° | 0.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C20 | C19 | H191 | 179.7° | 180.0° |
| C21 | C20 | C25 | H251 | 179.8° | 150.0° |
| C21 | C20 | C25 | H252 | 60.6° | 30.0° |
| C18 | C23 | C22 | C21 | 0.2° | 0.0° |
| C18 | C23 | C22 | F24 | 179.9° | 180.0° |
| C18 | C23 | C22 | H221 | 179.8° | 180.0° |
| C23 | C18 | C19 | H191 | 179.7° | 180.0° |
| C30 | C28 | C29 | H281 | 114.4° | 119.9° |
| C30 | C28 | C1 | H011 | 49.1° | 60.0° |
| C30 | C28 | C29 | H291 | 51.3° | 60.0° |
| C30 | C28 | C29 | H292 | 68.8° | 180.0° |
| C30 | C28 | C29 | H293 | 171.2° | 60.1° |
| C28 | C30 | H302 | H303 | 120.0° | 120.0° |
| C28 | C30 | H302 | H301 | 120.0° | 120.0° |
| C28 | C30 | H303 | H301 | 120.0° | 120.1° |
| C29 | C28 | C1 | H011 | 77.4° | 60.0° |
| C28 | C29 | H291 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H293 | 120.0° | 120.0° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | C28 | C30 | H302 | 50.7° | 60.0° |
| C29 | C28 | C30 | H303 | 170.7° | 180.0° |
| C29 | C28 | C30 | H301 | 69.3° | 60.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | F24 | 179.9° | 180.0° |
| C23 | C22 | C21 | H211 | 179.8° | 180.0° |
| F24 | C23 | C22 | H221 | 0.1° | 0.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.1° |
| H281 | C28 | C1 | H011 | 165.7° | 180.0° |
| H281 | C28 | C29 | H291 | 63.1° | 60.0° |
| H281 | C28 | C29 | H292 | 176.8° | 60.0° |
| H281 | C28 | C29 | H293 | 56.8° | 180.0° |
| H281 | C28 | C30 | H302 | 63.5° | 180.0° |
| H281 | C28 | C30 | H303 | 56.4° | 60.0° |
| H281 | C28 | C30 | H301 | 176.5° | 60.0° |
| H011 | C1 | C2 | H022 | 172.8° | 64.2° |
| H011 | C1 | C2 | H021 | 53.3° | 175.4° |
| H011 | C1 | C7 | H071 | 42.8° | 172.2° |
| H011 | C1 | C7 | H072 | 160.2° | 52.0° |
| H251 | C25 | O26 | H261 | 59.8° | 59.9° |
| H252 | C25 | O26 | H261 | 59.8° | 60.0° |
| H291 | C29 | H292 | H293 | 119.9° | 120.0° |
| H302 | C30 | H303 | H301 | 120.0° | 120.0° |
