B6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C31 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| F18 | C16 | sing | 1.35Å | 1.33Å | |
| O8 | C7 | doub | 1.21Å | 1.20Å | |
| C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C15 | sing | 1.48Å | 1.47Å | |
| C19 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | O25 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C14 | F27 | sing | 1.35Å | 1.31Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N9 | sing | 1.40Å | 1.43Å | |
| C6 | N9 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N9 | N10 | sing | 1.29Å | 1.41Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.46Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C5 | N11 | sing | 1.34Å | 1.41Å | Aromatic |
| N10 | N11 | doub | 1.29Å | 1.28Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 121.6° | 120.2° |
| C21 | C20 | C19 | 120.1° | 120.0° |
| C21 | C20 | H201 | 120.0° | 120.0° |
| C20 | C21 | H211 | 119.2° | 120.0° |
| C21 | C22 | C23 | 118.6° | 120.2° |
| C22 | C21 | H211 | 119.2° | 119.8° |
| C21 | C22 | H221 | 120.7° | 119.9° |
| C31 | C30 | C29 | 119.7° | 120.5° |
| C30 | C31 | C1 | 121.0° | 119.8° |
| C31 | C30 | H301 | 120.2° | 119.8° |
| C30 | C31 | H311 | 119.5° | 120.1° |
| C30 | C29 | C28 | 119.6° | 120.4° |
| C30 | C29 | H291 | 120.2° | 119.8° |
| C29 | C30 | H301 | 120.2° | 119.8° |
| C20 | C19 | C15 | 120.7° | 120.1° |
| C20 | C19 | C24 | 118.7° | 119.8° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| C31 | C1 | C7 | 117.5° | 120.4° |
| C31 | C1 | C2 | 119.6° | 119.7° |
| C1 | C31 | H311 | 119.5° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C22 | C23 | O25 | 121.6° | 120.0° |
| C23 | C22 | H221 | 120.7° | 119.9° |
| F18 | C16 | C15 | 118.5° | 120.0° |
| F18 | C16 | C17 | 116.8° | 120.1° |
| O8 | C7 | C1 | 123.7° | 120.1° |
| O8 | C7 | C6 | 120.6° | 120.1° |
| C29 | C28 | C2 | 121.7° | 119.9° |
| C29 | C28 | H281 | 119.1° | 120.0° |
| C28 | C29 | H291 | 120.2° | 119.8° |
| C15 | C19 | C24 | 120.6° | 120.1° |
| C19 | C15 | C16 | 126.1° | 120.1° |
| C19 | C15 | C14 | 120.1° | 120.1° |
| C19 | C24 | C23 | 121.0° | 119.8° |
| C19 | C24 | H241 | 119.5° | 120.1° |
| C15 | C16 | C17 | 124.7° | 119.9° |
| C16 | C15 | C14 | 113.8° | 119.8° |
| C16 | C17 | C12 | 119.4° | 120.1° |
| C16 | C17 | H171 | 120.3° | 119.9° |
| C7 | C1 | C2 | 122.9° | 119.9° |
| C1 | C7 | C6 | 115.7° | 119.8° |
| C1 | C2 | C28 | 118.4° | 119.7° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C24 | C23 | O25 | 118.4° | 120.0° |
| C23 | C24 | H241 | 119.5° | 120.0° |
| C23 | O25 | C26 | 118.8° | 117.0° |
| C7 | C6 | N9 | 131.4° | 133.9° |
| C7 | C6 | C5 | 121.6° | 120.5° |
| C15 | C14 | F27 | 119.1° | 120.0° |
| C15 | C14 | C13 | 123.0° | 119.9° |
| C17 | C12 | C13 | 118.6° | 120.1° |
| C17 | C12 | N9 | 120.6° | 119.9° |
| C12 | C17 | H171 | 120.3° | 119.9° |
| C28 | C2 | C3 | 121.6° | 120.4° |
| C2 | C28 | H281 | 119.2° | 120.1° |
| O25 | C26 | H262 | 109.5° | 109.5° |
| O25 | C26 | H263 | 109.5° | 109.4° |
| O25 | C26 | H261 | 109.5° | 109.5° |
| C2 | C3 | C5 | 117.0° | 119.7° |
| C2 | C3 | O4 | 120.8° | 120.1° |
| F27 | C14 | C13 | 117.9° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C14 | C13 | H131 | 119.8° | 120.0° |
| C13 | C12 | N9 | 120.8° | 120.0° |
| C12 | C13 | H131 | 119.7° | 119.9° |
| C12 | N9 | C6 | 131.9° | 125.9° |
| C12 | N9 | N10 | 121.7° | 125.9° |
| N9 | C6 | C5 | 107.0° | 105.6° |
| C6 | N9 | N10 | 106.4° | 108.1° |
| C6 | C5 | C3 | 122.8° | 120.3° |
| C6 | C5 | N11 | 106.7° | 105.9° |
| N9 | N10 | N11 | 110.8° | 111.2° |
| C5 | C3 | O4 | 122.2° | 120.2° |
| C3 | C5 | N11 | 130.5° | 133.7° |
| C5 | N11 | N10 | 109.2° | 109.1° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H263 | C26 | H261 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | C15 | 179.7° | 179.7° |
| C21 | C20 | C19 | C24 | 0.3° | 0.3° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.3° |
| C21 | C22 | C23 | O25 | 179.8° | 180.0° |
| C22 | C21 | C20 | H201 | 179.7° | 179.8° |
| C31 | C30 | C29 | H301 | 180.0° | 179.7° |
| C30 | C31 | C1 | H311 | 180.0° | 179.8° |
| C31 | C30 | C29 | C28 | 0.8° | 0.1° |
| C30 | C31 | C1 | C7 | 179.5° | 180.0° |
| C30 | C31 | C1 | C2 | 0.9° | 0.5° |
| C31 | C30 | C29 | H291 | 179.2° | 180.0° |
| C29 | C30 | C31 | C1 | 1.0° | 0.2° |
| C30 | C29 | C28 | H291 | 180.0° | 179.9° |
| C30 | C29 | C28 | C2 | 0.4° | 0.0° |
| C30 | C29 | C28 | H281 | 179.6° | 179.7° |
| C29 | C30 | C31 | H311 | 179.0° | 180.0° |
| C20 | C19 | C15 | C24 | 180.0° | 180.0° |
| C20 | C19 | C15 | C16 | 53.6° | 115.0° |
| C20 | C19 | C24 | C23 | 0.3° | 0.6° |
| C20 | C19 | C15 | C14 | 127.0° | 64.9° |
| C19 | C20 | C21 | H211 | 179.7° | 180.0° |
| C20 | C19 | C24 | H241 | 179.7° | 180.0° |
| C31 | C1 | C7 | O8 | 0.1° | 0.5° |
| C31 | C1 | C7 | C2 | 179.6° | 179.5° |
| C31 | C1 | C7 | C6 | 179.6° | 179.4° |
| C31 | C1 | C2 | C28 | 0.5° | 0.5° |
| C31 | C1 | C2 | C3 | 179.9° | 179.5° |
| C1 | C31 | C30 | H301 | 179.0° | 179.9° |
| C22 | C23 | C24 | C19 | 0.2° | 0.5° |
| C22 | C23 | C24 | O25 | 179.6° | 179.7° |
| C22 | C23 | O25 | C26 | 62.6° | 0.0° |
| C23 | C22 | C21 | H211 | 179.7° | 180.0° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| F18 | C16 | C15 | C19 | 0.8° | 0.0° |
| F18 | C16 | C15 | C17 | 179.6° | 179.7° |
| F18 | C16 | C15 | C14 | 179.8° | 180.0° |
| F18 | C16 | C17 | C12 | 179.1° | 180.0° |
| F18 | C16 | C17 | H171 | 0.9° | 0.1° |
| O8 | C7 | C1 | C6 | 179.5° | 180.0° |
| O8 | C7 | C1 | C2 | 179.5° | 180.0° |
| O8 | C7 | C6 | N9 | 1.0° | 0.0° |
| O8 | C7 | C6 | C5 | 179.7° | 180.0° |
| C29 | C28 | C2 | C1 | 0.2° | 0.2° |
| C29 | C28 | C2 | H281 | 180.0° | 179.7° |
| C29 | C28 | C2 | C3 | 179.9° | 179.7° |
| C28 | C29 | C30 | H301 | 179.2° | 179.7° |
| C19 | C15 | C16 | C14 | 179.4° | 179.9° |
| C19 | C15 | C16 | C17 | 179.7° | 179.7° |
| C15 | C19 | C24 | C23 | 179.7° | 179.5° |
| C19 | C15 | C14 | F27 | 0.8° | 0.1° |
| C19 | C15 | C14 | C13 | 179.6° | 180.0° |
| C15 | C19 | C20 | H201 | 0.3° | 0.0° |
| C15 | C19 | C24 | H241 | 0.3° | 0.0° |
| C24 | C19 | C15 | C16 | 126.4° | 65.0° |
| C19 | C24 | C23 | H241 | 180.0° | 179.4° |
| C19 | C24 | C23 | O25 | 179.8° | 179.8° |
| C24 | C19 | C15 | C14 | 53.0° | 115.0° |
| C24 | C19 | C20 | H201 | 179.7° | 180.0° |
| C15 | C16 | C17 | C12 | 0.5° | 0.3° |
| C16 | C15 | C14 | F27 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | H171 | 179.6° | 179.8° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C16 | C17 | C12 | H171 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 1.2° | 0.0° |
| C16 | C17 | C12 | N9 | 179.0° | 180.0° |
| C7 | C1 | C2 | C28 | 180.0° | 180.0° |
| C7 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C7 | C6 | N9 | 179.5° | 179.9° |
| C1 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C1 | C31 | H311 | 0.5° | 0.3° |
| C2 | C1 | C7 | C6 | 0.0° | 0.0° |
| C1 | C2 | C28 | C3 | 179.7° | 180.0° |
| C1 | C2 | C3 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | O4 | 179.9° | 180.0° |
| C1 | C2 | C28 | H281 | 179.8° | 180.0° |
| C2 | C1 | C31 | H311 | 179.1° | 179.7° |
| C24 | C23 | O25 | C26 | 117.8° | 179.7° |
| C24 | C23 | C22 | H221 | 179.8° | 179.8° |
| O25 | C23 | C22 | H221 | 0.2° | 0.1° |
| O25 | C23 | C24 | H241 | 0.2° | 0.3° |
| C23 | O25 | C26 | H262 | 180.0° | 180.0° |
| C23 | O25 | C26 | H263 | 60.0° | 60.0° |
| C23 | O25 | C26 | H261 | 60.0° | 60.0° |
| C7 | C6 | N9 | C12 | 1.3° | 0.0° |
| C7 | C6 | N9 | C5 | 179.4° | 180.0° |
| C7 | C6 | N9 | N10 | 179.9° | 180.0° |
| C7 | C6 | C5 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | N11 | 179.8° | 180.0° |
| C15 | C14 | F27 | C13 | 179.6° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.2° |
| C15 | C14 | C13 | H131 | 179.3° | 180.0° |
| C17 | C12 | C13 | C14 | 1.3° | 0.3° |
| C17 | C12 | C13 | N9 | 177.7° | 180.0° |
| C17 | C12 | N9 | C6 | 54.6° | 145.0° |
| C17 | C12 | N9 | N10 | 123.8° | 35.0° |
| C17 | C12 | C13 | H131 | 178.7° | 180.0° |
| C28 | C2 | C3 | C5 | 180.0° | 180.0° |
| C28 | C2 | C3 | O4 | 0.4° | 0.0° |
| C2 | C28 | C29 | H291 | 179.6° | 180.0° |
| O25 | C26 | H262 | H263 | 120.0° | 120.0° |
| O25 | C26 | H262 | H261 | 120.0° | 120.1° |
| O25 | C26 | H263 | H261 | 120.0° | 120.0° |
| C2 | C3 | C5 | C6 | 0.2° | 0.0° |
| C2 | C3 | C5 | O4 | 179.5° | 180.0° |
| C2 | C3 | C5 | N11 | 179.9° | 180.0° |
| C3 | C2 | C28 | H281 | 0.1° | 0.0° |
| F27 | C14 | C13 | C12 | 179.0° | 179.7° |
| F27 | C14 | C13 | H131 | 1.0° | 0.1° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C14 | C13 | C12 | N9 | 179.0° | 179.7° |
| C13 | C12 | N9 | C6 | 127.7° | 35.0° |
| C13 | C12 | N9 | N10 | 53.9° | 145.0° |
| C13 | C12 | C17 | H171 | 178.8° | 179.9° |
| C12 | N9 | C6 | N10 | 178.6° | 180.0° |
| C12 | N9 | C6 | C5 | 179.3° | 180.0° |
| C12 | N9 | N10 | N11 | 179.6° | 180.0° |
| N9 | C12 | C13 | H131 | 0.9° | 0.0° |
| N9 | C12 | C17 | H171 | 1.1° | 0.1° |
| N9 | C6 | C5 | C3 | 179.6° | 180.0° |
| N9 | C6 | C5 | N11 | 0.4° | 0.0° |
| C6 | N9 | N10 | N11 | 0.8° | 0.0° |
| C5 | C6 | N9 | N10 | 0.7° | 0.0° |
| C6 | C5 | C3 | N11 | 179.9° | 180.0° |
| C6 | C5 | C3 | O4 | 179.7° | 180.0° |
| C6 | C5 | N11 | N10 | 0.2° | 0.0° |
| N9 | N10 | N11 | C5 | 0.6° | 0.0° |
| C3 | C5 | N11 | N10 | 179.9° | 180.0° |
| O4 | C3 | C5 | N11 | 0.3° | 0.0° |
| H201 | C20 | C21 | H211 | 0.3° | 0.2° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
| H262 | C26 | H263 | H261 | 120.0° | 120.0° |
| H281 | C28 | C29 | H291 | 0.4° | 0.2° |
| H291 | C29 | C30 | H301 | 0.8° | 0.2° |
| H301 | C30 | C31 | H311 | 1.0° | 0.3° |
