B5X
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 | 1.40Å | Aromatic |
O4 | C3 | doub | 1.21Å | 1.19Å | |
N9 | N8 | sing | 1.40Å | 1.40Å | Aromatic |
C5 | C3 | sing | 1.47Å | 1.46Å | |
C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.52Å | 1.52Å | |
N8 | C6 | sing | 1.34Å | 1.37Å | Aromatic |
N8 | C11 | sing | 1.40Å | 1.42Å | |
C25 | N24 | sing | 1.46Å | 1.46Å | |
C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.50Å | 1.46Å | |
F17 | C15 | sing | 1.35Å | 1.34Å | |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
N24 | C26 | sing | 1.46Å | 1.47Å | |
N24 | C20 | sing | 1.40Å | 1.43Å | |
C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | C1 | sing | 1.53Å | 1.56Å | |
C1 | C28 | sing | 1.53Å | 1.57Å | |
C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
C14 | C18 | sing | 1.48Å | 1.48Å | |
C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | F27 | sing | 1.35Å | 1.33Å | |
C18 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C28 | C29 | sing | 1.53Å | 1.53Å | |
C28 | C30 | sing | 1.53Å | 1.52Å | |
C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H263 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C1 | H011 | sing | 1.09Å | 1.10Å | |
C2 | H021 | sing | 1.09Å | 1.10Å | |
C2 | H022 | 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 | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H253 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H293 | sing | 1.09Å | 1.10Å | |
C29 | H292 | 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 | 109.3° | 109.3° |
N10 | N9 | N8 | 109.8° | 108.8° |
N10 | C5 | C3 | 128.0° | 130.4° |
N10 | C5 | C6 | 107.5° | 108.5° |
O4 | C3 | C5 | 125.0° | 122.4° |
O4 | C3 | C2 | 120.2° | 122.3° |
N9 | N8 | C6 | 108.3° | 106.8° |
N9 | N8 | C11 | 120.5° | 126.6° |
C3 | C5 | C6 | 124.5° | 121.1° |
C5 | C3 | C2 | 114.8° | 115.2° |
C5 | C6 | N8 | 105.0° | 106.6° |
C5 | C6 | C7 | 122.4° | 123.5° |
C3 | C2 | C1 | 116.0° | 108.5° |
C3 | C2 | H021 | 107.8° | 109.6° |
C3 | C2 | H022 | 107.8° | 109.8° |
C6 | N8 | C11 | 131.2° | 126.6° |
N8 | C6 | C7 | 132.6° | 129.9° |
N8 | C11 | C16 | 118.1° | 119.9° |
N8 | C11 | C12 | 122.7° | 119.9° |
C25 | N24 | C26 | 114.4° | 120.0° |
C25 | N24 | C20 | 122.6° | 119.9° |
N24 | C25 | H251 | 109.5° | 109.5° |
N24 | C25 | H253 | 109.4° | 109.5° |
N24 | C25 | H252 | 109.5° | 109.5° |
C11 | C16 | C15 | 120.0° | 120.1° |
C16 | C11 | C12 | 119.2° | 120.2° |
C11 | C16 | H161 | 120.0° | 119.9° |
C16 | C15 | F17 | 116.5° | 120.0° |
C16 | C15 | C14 | 124.8° | 119.9° |
C15 | C16 | H161 | 120.0° | 120.0° |
C6 | C7 | C1 | 113.0° | 109.3° |
C6 | C7 | H071 | 108.6° | 109.5° |
C6 | C7 | H072 | 108.6° | 109.5° |
F17 | C15 | C14 | 118.7° | 120.0° |
C11 | C12 | C13 | 118.6° | 120.1° |
C11 | C12 | H121 | 120.7° | 120.0° |
C2 | C1 | C7 | 111.6° | 110.5° |
C2 | C1 | C28 | 112.3° | 109.2° |
C2 | C1 | H011 | 106.9° | 109.3° |
C1 | C2 | H021 | 107.8° | 109.7° |
C1 | C2 | H022 | 107.8° | 109.6° |
C15 | C14 | C13 | 113.2° | 119.8° |
C15 | C14 | C18 | 121.1° | 120.1° |
C26 | N24 | C20 | 122.9° | 120.0° |
N24 | C26 | H262 | 109.5° | 109.5° |
N24 | C26 | H261 | 109.5° | 109.5° |
N24 | C26 | H263 | 109.5° | 109.5° |
N24 | C20 | C19 | 121.2° | 120.1° |
N24 | C20 | C21 | 121.8° | 120.0° |
C12 | C13 | C14 | 124.3° | 119.9° |
C12 | C13 | F27 | 118.2° | 120.0° |
C13 | C12 | H121 | 120.7° | 119.9° |
C20 | C19 | C18 | 122.6° | 119.8° |
C19 | C20 | C21 | 117.0° | 119.9° |
C20 | C19 | H191 | 118.7° | 120.0° |
C19 | C18 | C14 | 120.0° | 120.1° |
C19 | C18 | C23 | 119.6° | 119.8° |
C18 | C19 | H191 | 118.7° | 120.1° |
C7 | C1 | C28 | 112.5° | 109.3° |
C7 | C1 | H011 | 106.7° | 109.3° |
C1 | C7 | H071 | 108.6° | 109.6° |
C1 | C7 | H072 | 108.6° | 109.5° |
C1 | C28 | C29 | 110.6° | 109.5° |
C1 | C28 | C30 | 114.4° | 109.4° |
C1 | C28 | H281 | 107.3° | 109.5° |
C28 | C1 | H011 | 106.6° | 109.2° |
C13 | C14 | C18 | 125.7° | 120.1° |
C14 | C13 | F27 | 117.6° | 120.1° |
C14 | C18 | C23 | 120.5° | 120.0° |
C20 | C21 | C22 | 120.3° | 120.2° |
C20 | C21 | H211 | 119.9° | 119.9° |
C18 | C23 | C22 | 118.9° | 120.0° |
C18 | C23 | H231 | 120.5° | 120.0° |
C29 | C28 | C30 | 108.7° | 109.5° |
C29 | C28 | H281 | 107.8° | 109.5° |
C28 | C29 | H291 | 109.5° | 109.5° |
C28 | C29 | H293 | 109.5° | 109.5° |
C28 | C29 | H292 | 109.5° | 109.4° |
C30 | C28 | H281 | 107.9° | 109.4° |
C28 | C30 | H302 | 109.5° | 109.5° |
C28 | C30 | H303 | 109.5° | 109.5° |
C28 | C30 | H301 | 109.5° | 109.4° |
C21 | C22 | C23 | 121.7° | 120.2° |
C22 | C21 | H211 | 119.9° | 119.9° |
C21 | C22 | H221 | 119.1° | 120.0° |
C23 | C22 | H221 | 119.1° | 119.8° |
C22 | C23 | H231 | 120.6° | 120.0° |
H262 | C26 | H261 | 109.5° | 109.5° |
H262 | C26 | H263 | 109.5° | 109.5° |
H261 | C26 | H263 | 109.4° | 109.5° |
H021 | C2 | H022 | 109.4° | 109.6° |
H071 | C7 | H072 | 109.5° | 109.6° |
H251 | C25 | H253 | 109.5° | 109.5° |
H251 | C25 | H252 | 109.5° | 109.4° |
H253 | C25 | H252 | 109.5° | 109.4° |
H291 | C29 | H293 | 109.4° | 109.5° |
H291 | C29 | H292 | 109.5° | 109.5° |
H293 | C29 | H292 | 109.4° | 109.5° |
H302 | C30 | H303 | 109.5° | 109.5° |
H302 | C30 | H301 | 109.4° | 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 | 179.9° | 179.9° |
N9 | N10 | C5 | C6 | 0.4° | 0.1° |
N10 | N9 | N8 | C6 | 0.1° | 0.0° |
N10 | N9 | N8 | C11 | 179.7° | 180.0° |
N10 | C5 | C3 | O4 | 2.2° | 11.6° |
C5 | N10 | N9 | N8 | 0.2° | 0.1° |
N10 | C5 | C3 | C6 | 179.4° | 180.0° |
N10 | C5 | C3 | C2 | 177.9° | 168.3° |
N10 | C5 | C6 | N8 | 0.4° | 0.2° |
N10 | C5 | C6 | C7 | 179.4° | 179.8° |
O4 | C3 | C5 | C2 | 180.0° | 179.9° |
O4 | C3 | C5 | C6 | 178.4° | 168.4° |
O4 | C3 | C2 | C1 | 153.2° | 137.1° |
O4 | C3 | C2 | H021 | 85.8° | 17.4° |
O4 | C3 | C2 | H022 | 32.2° | 103.1° |
N9 | N8 | C6 | C5 | 0.3° | 0.1° |
N9 | N8 | C6 | C11 | 179.7° | 180.0° |
N9 | N8 | C11 | C16 | 48.8° | 144.9° |
N9 | N8 | C6 | C7 | 179.2° | 179.8° |
N9 | N8 | C11 | C12 | 129.0° | 35.0° |
C3 | C5 | C6 | N8 | 179.9° | 179.8° |
C3 | C5 | C6 | C7 | 1.1° | 0.2° |
C5 | C3 | C2 | C1 | 26.8° | 43.0° |
C5 | C3 | C2 | H021 | 94.2° | 162.7° |
C5 | C3 | C2 | H022 | 147.7° | 76.8° |
C6 | C5 | C3 | C2 | 1.5° | 11.7° |
C5 | C6 | N8 | C7 | 178.9° | 180.0° |
C5 | C6 | N8 | C11 | 179.4° | 179.9° |
C5 | C6 | C7 | C1 | 20.8° | 20.3° |
C5 | C6 | C7 | H071 | 141.3° | 99.7° |
C5 | C6 | C7 | H072 | 99.7° | 140.2° |
C3 | C2 | C1 | H021 | 120.9° | 119.7° |
C3 | C2 | C1 | H022 | 121.0° | 119.9° |
C3 | C2 | C1 | C7 | 47.7° | 64.8° |
C3 | C2 | C1 | C28 | 175.0° | 175.0° |
C3 | C2 | C1 | H011 | 68.5° | 55.5° |
C3 | C2 | H021 | H022 | 117.0° | 120.6° |
C6 | N8 | C11 | C16 | 130.9° | 35.1° |
C6 | N8 | C11 | C12 | 51.3° | 145.0° |
N8 | C6 | C7 | C1 | 157.9° | 159.7° |
N8 | C6 | C7 | H071 | 37.4° | 80.3° |
N8 | C6 | C7 | H072 | 81.6° | 39.8° |
N8 | C11 | C16 | C12 | 177.9° | 179.9° |
N8 | C11 | C16 | C15 | 178.4° | 179.8° |
C11 | N8 | C6 | C7 | 0.6° | 0.2° |
N8 | C11 | C12 | C13 | 178.4° | 180.0° |
N8 | C11 | C12 | H121 | 1.6° | 0.1° |
N8 | C11 | C16 | H161 | 1.6° | 0.1° |
C25 | N24 | C26 | C20 | 178.5° | 180.0° |
C25 | N24 | C20 | C19 | 14.7° | 0.2° |
C25 | N24 | C20 | C21 | 166.6° | 180.0° |
C25 | N24 | C26 | H262 | 180.0° | 90.0° |
C25 | N24 | C26 | H261 | 60.0° | 30.0° |
C25 | N24 | C26 | H263 | 60.0° | 150.0° |
N24 | C25 | H251 | H253 | 120.0° | 120.1° |
N24 | C25 | H251 | H252 | 120.0° | 120.0° |
N24 | C25 | H253 | H252 | 120.0° | 120.0° |
C11 | C16 | C15 | H161 | 180.0° | 179.7° |
C11 | C16 | C15 | F17 | 179.5° | 179.7° |
C11 | C16 | C15 | C14 | 0.2° | 0.3° |
C16 | C11 | C12 | C13 | 0.6° | 0.1° |
C16 | C11 | C12 | H121 | 179.3° | 180.0° |
C16 | C15 | F17 | C14 | 179.4° | 180.0° |
C15 | C16 | C11 | C12 | 0.5° | 0.3° |
C16 | C15 | C14 | C13 | 0.8° | 0.0° |
C16 | C15 | C14 | C18 | 179.2° | 180.0° |
C6 | C7 | C1 | C2 | 43.5° | 52.3° |
C6 | C7 | C1 | H071 | 120.5° | 119.9° |
C6 | C7 | C1 | H072 | 120.5° | 119.9° |
C6 | C7 | C1 | C28 | 170.7° | 172.6° |
C6 | C7 | C1 | H011 | 72.8° | 67.9° |
C6 | C7 | H071 | H072 | 118.4° | 120.1° |
F17 | C15 | C14 | C13 | 179.9° | 180.0° |
F17 | C15 | C14 | C18 | 1.5° | 0.0° |
F17 | C15 | C16 | H161 | 0.4° | 0.0° |
C11 | C12 | C13 | H121 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.0° | 0.2° |
C11 | C12 | C13 | F27 | 180.0° | 180.0° |
C12 | C11 | C16 | H161 | 179.5° | 180.0° |
C2 | C1 | C7 | C28 | 127.2° | 120.2° |
C2 | C1 | C7 | H011 | 116.3° | 120.3° |
C2 | C1 | C28 | H011 | 116.7° | 119.5° |
C2 | C1 | C28 | C29 | 68.7° | 59.5° |
C2 | C1 | C28 | C30 | 54.5° | 179.5° |
C2 | C1 | C28 | H281 | 174.0° | 60.5° |
C1 | C2 | H021 | H022 | 117.0° | 120.4° |
C2 | C1 | C7 | H071 | 164.1° | 67.6° |
C2 | C1 | C7 | H072 | 77.0° | 172.3° |
C15 | C14 | C13 | C12 | 0.6° | 0.3° |
C15 | C14 | C18 | C19 | 55.8° | 114.9° |
C15 | C14 | C13 | C18 | 178.3° | 180.0° |
C15 | C14 | C13 | F27 | 179.4° | 179.9° |
C15 | C14 | C18 | C23 | 123.9° | 65.0° |
C14 | C15 | C16 | H161 | 179.8° | 179.9° |
C26 | N24 | C20 | C19 | 163.6° | 179.8° |
C26 | N24 | C20 | C21 | 15.1° | 0.0° |
N24 | C26 | H262 | H261 | 120.0° | 120.0° |
N24 | C26 | H262 | H263 | 120.0° | 120.0° |
N24 | C26 | H261 | H263 | 120.0° | 120.0° |
C26 | N24 | C25 | H251 | 180.0° | 90.0° |
C26 | N24 | C25 | H253 | 60.0° | 150.0° |
C26 | N24 | C25 | H252 | 60.0° | 30.0° |
N24 | C20 | C19 | C21 | 178.8° | 179.8° |
N24 | C20 | C19 | C18 | 179.6° | 179.8° |
N24 | C20 | C21 | C22 | 179.3° | 179.7° |
N24 | C20 | C21 | H211 | 0.7° | 0.2° |
C20 | N24 | C26 | H262 | 1.5° | 90.0° |
C20 | N24 | C26 | H261 | 118.5° | 150.0° |
C20 | N24 | C26 | H263 | 121.5° | 30.0° |
N24 | C20 | C19 | H191 | 0.4° | 0.2° |
C20 | N24 | C25 | H251 | 1.5° | 90.0° |
C20 | N24 | C25 | H253 | 121.5° | 30.0° |
C20 | N24 | C25 | H252 | 118.5° | 150.0° |
C12 | C13 | C14 | F27 | 180.0° | 179.8° |
C12 | C13 | C14 | C18 | 178.9° | 179.8° |
C20 | C19 | C18 | H191 | 180.0° | 180.0° |
C20 | C19 | C18 | C14 | 180.0° | 180.0° |
C20 | C19 | C18 | C23 | 0.3° | 0.0° |
C19 | C20 | C21 | C22 | 0.6° | 0.1° |
C19 | C20 | C21 | H211 | 179.4° | 180.0° |
C19 | C18 | C14 | C13 | 122.4° | 65.0° |
C19 | C18 | C14 | C23 | 179.7° | 180.0° |
C18 | C19 | C20 | C21 | 0.8° | 0.0° |
C19 | C18 | C23 | C22 | 0.5° | 0.0° |
C19 | C18 | C23 | H231 | 179.6° | 180.0° |
C7 | C1 | C28 | H011 | 116.5° | 119.5° |
C7 | C1 | C28 | C29 | 164.5° | 179.5° |
C7 | C1 | C28 | C30 | 72.3° | 59.5° |
C7 | C1 | C28 | H281 | 47.2° | 60.5° |
C7 | C1 | C2 | H021 | 73.2° | 175.5° |
C7 | C1 | C2 | H022 | 168.7° | 55.1° |
C1 | C7 | H071 | H072 | 118.4° | 120.1° |
C1 | C28 | C29 | C30 | 126.4° | 120.0° |
C1 | C28 | C29 | H281 | 117.0° | 120.1° |
C1 | C28 | C30 | H281 | 119.2° | 120.0° |
C28 | C1 | C2 | H021 | 54.0° | 55.3° |
C28 | C1 | C2 | H022 | 64.0° | 65.1° |
C28 | C1 | C7 | H071 | 68.8° | 52.7° |
C28 | C1 | C7 | H072 | 50.2° | 67.5° |
C1 | C28 | C29 | H291 | 180.0° | 60.1° |
C1 | C28 | C29 | H293 | 60.0° | 60.0° |
C1 | C28 | C29 | H292 | 60.0° | 180.0° |
C1 | C28 | C30 | H302 | 180.0° | 60.0° |
C1 | C28 | C30 | H303 | 60.0° | 60.0° |
C1 | C28 | C30 | H301 | 60.0° | 180.0° |
C13 | C14 | C18 | C23 | 57.9° | 115.0° |
C14 | C13 | C12 | H121 | 179.9° | 179.7° |
C18 | C14 | C13 | F27 | 1.1° | 0.0° |
C14 | C18 | C23 | C22 | 179.2° | 180.0° |
C14 | C18 | C19 | H191 | 0.1° | 0.0° |
C14 | C18 | C23 | H231 | 0.7° | 0.1° |
C20 | C21 | C22 | H211 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.2° | 0.1° |
C20 | C21 | C22 | H221 | 179.8° | 180.0° |
C21 | C20 | C19 | H191 | 179.1° | 180.0° |
F27 | C13 | C12 | H121 | 0.1° | 0.1° |
C18 | C23 | C22 | C21 | 0.7° | 0.0° |
C18 | C23 | C22 | H231 | 180.0° | 180.0° |
C18 | C23 | C22 | H221 | 179.3° | 179.9° |
C23 | C18 | C19 | H191 | 179.6° | 179.9° |
C29 | C28 | C30 | H281 | 116.6° | 120.0° |
C29 | C28 | C1 | H011 | 48.0° | 60.0° |
C28 | C29 | H291 | H293 | 120.0° | 120.0° |
C28 | C29 | H291 | H292 | 120.0° | 120.0° |
C28 | C29 | H293 | H292 | 120.0° | 120.0° |
C29 | C28 | C30 | H302 | 55.8° | 60.0° |
C29 | C28 | C30 | H303 | 175.9° | 180.0° |
C29 | C28 | C30 | H301 | 64.1° | 60.0° |
C30 | C28 | C1 | H011 | 171.1° | 60.0° |
C30 | C28 | C29 | H291 | 53.6° | 180.0° |
C30 | C28 | C29 | H293 | 66.4° | 60.0° |
C30 | C28 | C29 | H292 | 173.6° | 60.0° |
C28 | C30 | H302 | H303 | 120.0° | 120.0° |
C28 | C30 | H302 | H301 | 120.0° | 119.9° |
C28 | C30 | H303 | H301 | 120.0° | 120.0° |
C21 | C22 | C23 | H221 | 180.0° | 179.9° |
C21 | C22 | C23 | H231 | 179.3° | 179.9° |
C23 | C22 | C21 | H211 | 179.8° | 180.0° |
H211 | C21 | C22 | H221 | 0.2° | 0.1° |
H221 | C22 | C23 | H231 | 0.7° | 0.1° |
H262 | C26 | H261 | H263 | 120.0° | 120.0° |
H281 | C28 | C1 | H011 | 69.3° | 180.0° |
H281 | C28 | C29 | H291 | 63.1° | 60.0° |
H281 | C28 | C29 | H293 | 177.0° | 180.0° |
H281 | C28 | C29 | H292 | 57.0° | 60.0° |
H281 | C28 | C30 | H302 | 60.8° | 180.0° |
H281 | C28 | C30 | H303 | 59.3° | 60.0° |
H281 | C28 | C30 | H301 | 179.3° | 60.0° |
H011 | C1 | C2 | H021 | 170.5° | 64.2° |
H011 | C1 | C2 | H022 | 52.5° | 175.4° |
H011 | C1 | C7 | H071 | 47.7° | 172.2° |
H011 | C1 | C7 | H072 | 166.7° | 52.0° |
H251 | C25 | H253 | H252 | 120.0° | 119.9° |
H291 | C29 | H293 | H292 | 120.0° | 120.0° |
H302 | C30 | H303 | H301 | 120.0° | 120.0° |