BVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| F27 | C14 | sing | 1.35Å | 1.35Å | |
| C31 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| C19 | C15 | sing | 1.48Å | 1.46Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C25 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| O26 | C25 | sing | 1.43Å | 1.40Å | |
| C1 | C7 | sing | 1.48Å | 1.51Å | |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.51Å | |
| C16 | F18 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N9 | sing | 1.40Å | 1.42Å | |
| C6 | N9 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N9 | N10 | sing | 1.29Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.47Å | |
| C3 | O4 | doub | 1.22Å | 1.22Å | |
| C5 | N11 | sing | 1.34Å | 1.42Å | 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 | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | 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 | 1.08Å | 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) |
| C24 | C23 | C22 | 120.8° | 120.1° |
| C23 | C24 | C19 | 119.0° | 119.9° |
| C23 | C24 | H241 | 120.5° | 120.0° |
| C24 | C23 | H231 | 119.6° | 120.0° |
| C23 | C22 | C21 | 121.2° | 120.3° |
| C23 | C22 | H221 | 119.4° | 119.9° |
| C22 | C23 | H231 | 119.6° | 119.9° |
| C24 | C19 | C15 | 119.5° | 120.1° |
| C24 | C19 | C20 | 119.7° | 119.8° |
| C19 | C24 | H241 | 120.5° | 120.1° |
| C22 | C21 | C20 | 117.1° | 120.1° |
| C22 | C21 | C25 | 120.8° | 119.9° |
| C21 | C22 | H221 | 119.4° | 119.9° |
| C31 | C30 | C29 | 119.3° | 120.4° |
| C30 | C31 | C1 | 122.6° | 119.9° |
| C31 | C30 | H301 | 120.3° | 119.8° |
| C30 | C31 | H311 | 118.7° | 120.1° |
| C30 | C29 | C28 | 118.8° | 120.5° |
| C30 | C29 | H291 | 120.6° | 119.7° |
| C29 | C30 | H301 | 120.4° | 119.8° |
| F27 | C14 | C15 | 119.0° | 120.1° |
| F27 | C14 | C13 | 117.3° | 120.0° |
| C31 | C1 | C7 | 121.9° | 120.5° |
| C31 | C1 | C2 | 118.1° | 119.7° |
| C1 | C31 | H311 | 118.7° | 120.0° |
| O8 | C7 | C1 | 121.7° | 120.1° |
| O8 | C7 | C6 | 119.5° | 120.1° |
| C15 | C19 | C20 | 120.8° | 120.1° |
| C19 | C15 | C14 | 123.9° | 120.1° |
| C19 | C15 | C16 | 121.5° | 120.1° |
| C19 | C20 | C21 | 122.1° | 119.9° |
| C19 | C20 | H201 | 118.9° | 120.1° |
| C29 | C28 | C2 | 123.0° | 119.8° |
| C29 | C28 | H281 | 118.5° | 120.1° |
| C28 | C29 | H291 | 120.6° | 119.8° |
| C20 | C21 | C25 | 122.1° | 120.0° |
| C21 | C20 | H201 | 118.9° | 120.0° |
| C21 | C25 | O26 | 109.7° | 109.5° |
| C21 | C25 | H251 | 109.4° | 109.5° |
| C21 | C25 | H252 | 109.4° | 109.5° |
| C15 | C14 | C13 | 123.7° | 119.9° |
| C14 | C15 | C16 | 114.6° | 119.8° |
| C14 | C13 | C12 | 118.1° | 120.1° |
| C14 | C13 | H131 | 121.0° | 120.0° |
| O26 | C25 | H251 | 109.4° | 109.5° |
| O26 | C25 | H252 | 109.4° | 109.5° |
| C25 | O26 | H261 | 109.5° | 114.0° |
| C7 | C1 | C2 | 120.0° | 119.9° |
| C1 | C7 | C6 | 118.8° | 119.8° |
| C1 | C2 | C28 | 118.2° | 119.8° |
| C1 | C2 | C3 | 120.4° | 119.8° |
| C15 | C16 | F18 | 119.4° | 120.0° |
| C15 | C16 | C17 | 124.5° | 120.0° |
| C7 | C6 | N9 | 133.8° | 134.0° |
| C7 | C6 | C5 | 120.5° | 120.5° |
| C13 | C12 | C17 | 120.9° | 120.1° |
| C13 | C12 | N9 | 120.0° | 119.9° |
| C12 | C13 | H131 | 121.0° | 119.9° |
| C28 | C2 | C3 | 121.4° | 120.4° |
| C2 | C28 | H281 | 118.5° | 120.1° |
| C2 | C3 | C5 | 119.0° | 119.7° |
| C2 | C3 | O4 | 119.6° | 120.1° |
| F18 | C16 | C17 | 116.1° | 120.0° |
| C16 | C17 | C12 | 118.3° | 120.0° |
| C16 | C17 | H171 | 120.8° | 120.0° |
| C17 | C12 | N9 | 119.1° | 119.9° |
| C12 | C17 | H171 | 120.9° | 119.9° |
| C12 | N9 | C6 | 128.5° | 125.9° |
| C12 | N9 | N10 | 123.5° | 125.9° |
| N9 | C6 | C5 | 105.7° | 105.6° |
| C6 | N9 | N10 | 108.0° | 108.2° |
| C6 | C5 | C3 | 121.3° | 120.3° |
| C6 | C5 | N11 | 107.0° | 105.9° |
| N9 | N10 | N11 | 110.0° | 111.2° |
| C5 | C3 | O4 | 121.4° | 120.2° |
| C3 | C5 | N11 | 131.7° | 133.8° |
| C5 | N11 | N10 | 109.3° | 109.2° |
| H251 | C25 | H252 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H231 | 180.0° | 179.7° |
| C23 | C24 | C19 | H241 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.3° | 0.3° |
| C23 | C24 | C19 | C15 | 179.3° | 180.0° |
| C23 | C24 | C19 | C20 | 0.1° | 0.0° |
| C24 | C23 | C22 | H221 | 179.7° | 179.8° |
| C22 | C23 | C24 | C19 | 0.1° | 0.3° |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C23 | C22 | C21 | C25 | 180.0° | 180.0° |
| C22 | C23 | C24 | H241 | 179.9° | 179.7° |
| C24 | C19 | C15 | C20 | 179.2° | 180.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.3° |
| C24 | C19 | C15 | C14 | 48.4° | 114.7° |
| C24 | C19 | C15 | C16 | 130.9° | 65.0° |
| C24 | C19 | C20 | H201 | 180.0° | 180.0° |
| C19 | C24 | C23 | H231 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.2° |
| C22 | C21 | C20 | C25 | 179.7° | 180.0° |
| C22 | C21 | C25 | O26 | 48.2° | 90.0° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| C21 | C22 | C23 | H231 | 179.7° | 179.9° |
| C22 | C21 | C25 | H251 | 71.8° | 30.0° |
| C22 | C21 | C25 | H252 | 168.3° | 150.0° |
| C31 | C30 | C29 | H301 | 180.0° | 179.7° |
| C30 | C31 | C1 | H311 | 180.0° | 179.7° |
| C31 | C30 | C29 | C28 | 0.5° | 0.0° |
| C30 | C31 | C1 | C7 | 179.7° | 180.0° |
| C30 | C31 | C1 | C2 | 0.3° | 0.6° |
| C31 | C30 | C29 | H291 | 179.5° | 180.0° |
| C29 | C30 | C31 | C1 | 0.6° | 0.3° |
| C30 | C29 | C28 | H291 | 180.0° | 180.0° |
| C30 | C29 | C28 | C2 | 0.2° | 0.0° |
| C30 | C29 | C28 | H281 | 179.8° | 179.7° |
| C29 | C30 | C31 | H311 | 179.4° | 179.9° |
| F27 | C14 | C15 | C19 | 0.4° | 0.3° |
| F27 | C14 | C15 | C13 | 180.0° | 179.9° |
| F27 | C14 | C15 | C16 | 179.8° | 180.0° |
| F27 | C14 | C13 | C12 | 179.4° | 180.0° |
| F27 | C14 | C13 | H131 | 0.6° | 0.4° |
| C31 | C1 | C7 | O8 | 0.2° | 0.6° |
| C31 | C1 | C7 | C2 | 180.0° | 179.4° |
| C31 | C1 | C7 | C6 | 179.9° | 179.4° |
| C31 | C1 | C2 | C28 | 0.1° | 0.6° |
| C31 | C1 | C2 | C3 | 180.0° | 179.4° |
| C1 | C31 | C30 | H301 | 179.5° | 180.0° |
| O8 | C7 | C1 | C6 | 179.7° | 180.0° |
| O8 | C7 | C1 | C2 | 179.9° | 180.0° |
| O8 | C7 | C6 | N9 | 0.1° | 0.1° |
| O8 | C7 | C6 | C5 | 179.9° | 180.0° |
| C15 | C19 | C20 | C21 | 179.3° | 179.8° |
| C19 | C15 | C14 | C16 | 179.4° | 179.7° |
| C19 | C15 | C14 | C13 | 179.6° | 179.8° |
| C19 | C15 | C16 | F18 | 0.3° | 0.2° |
| C19 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C19 | C20 | H201 | 0.7° | 0.0° |
| C15 | C19 | C24 | H241 | 0.7° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C19 | C20 | C21 | C25 | 179.8° | 179.7° |
| C20 | C19 | C15 | C14 | 132.4° | 65.3° |
| C20 | C19 | C15 | C16 | 48.3° | 115.0° |
| C20 | C19 | C24 | H241 | 179.9° | 180.0° |
| C29 | C28 | C2 | C1 | 0.1° | 0.3° |
| C29 | C28 | C2 | H281 | 180.0° | 179.6° |
| C29 | C28 | C2 | C3 | 180.0° | 179.7° |
| C28 | C29 | C30 | H301 | 179.5° | 179.7° |
| C20 | C21 | C25 | O26 | 131.5° | 90.0° |
| C20 | C21 | C22 | H221 | 179.7° | 179.9° |
| C20 | C21 | C25 | H251 | 108.4° | 150.0° |
| C20 | C21 | C25 | H252 | 11.5° | 30.1° |
| C21 | C25 | O26 | H251 | 120.1° | 120.1° |
| C21 | C25 | O26 | H252 | 120.0° | 120.0° |
| C25 | C21 | C20 | H201 | 0.2° | 0.0° |
| C25 | C21 | C22 | H221 | 0.0° | 0.1° |
| C21 | C25 | H251 | H252 | 119.9° | 120.0° |
| C21 | C25 | O26 | H261 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C15 | C16 | F18 | 179.7° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | C13 | H131 | 179.4° | 179.7° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 1.0° | 0.3° |
| C14 | C13 | C12 | N9 | 179.2° | 179.7° |
| O26 | C25 | H251 | H252 | 119.9° | 120.0° |
| C7 | C1 | C2 | C28 | 179.9° | 180.0° |
| C7 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C7 | C6 | N9 | 179.8° | 180.0° |
| C1 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C1 | C31 | H311 | 0.3° | 0.4° |
| C2 | C1 | C7 | C6 | 0.1° | 0.0° |
| C1 | C2 | C28 | C3 | 179.9° | 179.9° |
| C1 | C2 | C3 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | O4 | 179.9° | 180.0° |
| C1 | C2 | C28 | H281 | 179.9° | 180.0° |
| C2 | C1 | C31 | H311 | 179.8° | 179.7° |
| C15 | C16 | F18 | C17 | 179.9° | 179.8° |
| C15 | C16 | C17 | C12 | 0.6° | 0.4° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C7 | C6 | N9 | C12 | 0.3° | 0.0° |
| C7 | C6 | N9 | C5 | 180.0° | 180.0° |
| C7 | C6 | N9 | N10 | 180.0° | 179.9° |
| C7 | C6 | C5 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | N11 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 1.0° | 0.4° |
| C13 | C12 | C17 | N9 | 178.2° | 180.0° |
| C13 | C12 | N9 | C6 | 57.2° | 145.0° |
| C13 | C12 | N9 | N10 | 123.2° | 35.0° |
| C13 | C12 | C17 | H171 | 179.0° | 180.0° |
| C28 | C2 | C3 | C5 | 179.9° | 180.0° |
| C28 | C2 | C3 | O4 | 0.0° | 0.1° |
| C2 | C28 | C29 | H291 | 179.8° | 180.0° |
| C2 | C3 | C5 | C6 | 0.0° | 0.0° |
| C2 | C3 | C5 | O4 | 179.8° | 179.9° |
| C2 | C3 | C5 | N11 | 179.8° | 180.0° |
| C3 | C2 | C28 | H281 | 0.0° | 0.1° |
| F18 | C16 | C17 | C12 | 179.3° | 179.8° |
| F18 | C16 | C17 | H171 | 0.7° | 0.2° |
| C16 | C17 | C12 | H171 | 180.0° | 179.6° |
| C16 | C17 | C12 | N9 | 179.2° | 179.6° |
| C17 | C12 | N9 | C6 | 124.6° | 35.0° |
| C17 | C12 | N9 | N10 | 55.0° | 145.0° |
| C17 | C12 | C13 | H131 | 179.0° | 179.9° |
| C12 | N9 | C6 | N10 | 179.7° | 180.0° |
| C12 | N9 | C6 | C5 | 179.7° | 180.0° |
| C12 | N9 | N10 | N11 | 179.8° | 180.0° |
| N9 | C12 | C13 | H131 | 0.8° | 0.1° |
| N9 | C12 | C17 | H171 | 0.8° | 0.0° |
| N9 | C6 | C5 | C3 | 179.9° | 180.0° |
| N9 | C6 | C5 | N11 | 0.0° | 0.0° |
| C6 | N9 | N10 | N11 | 0.1° | 0.0° |
| C5 | C6 | N9 | N10 | 0.0° | 0.0° |
| C6 | C5 | C3 | N11 | 179.8° | 179.9° |
| C6 | C5 | C3 | O4 | 179.9° | 180.0° |
| C6 | C5 | N11 | N10 | 0.1° | 0.0° |
| N9 | N10 | N11 | C5 | 0.1° | 0.0° |
| C3 | C5 | N11 | N10 | 180.0° | 180.0° |
| O4 | C3 | C5 | N11 | 0.0° | 0.1° |
| H221 | C22 | C23 | H231 | 0.3° | 0.1° |
| H241 | C24 | C23 | H231 | 0.1° | 0.0° |
| H281 | C28 | C29 | H291 | 0.2° | 0.3° |
| H251 | C25 | O26 | H261 | 59.9° | 59.9° |
| H252 | C25 | O26 | H261 | 60.0° | 60.0° |
| H291 | C29 | C30 | H301 | 0.5° | 0.3° |
| H301 | C30 | C31 | H311 | 0.5° | 0.3° |
