46B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | sing | 1.34Å | 1.25Å | |
| C18 | O20 | doub | 1.21Å | 1.25Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | O16 | sing | 1.43Å | 1.43Å | |
| O16 | C13 | sing | 1.36Å | 1.38Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | N1 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.34Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.34Å | Aromatic |
| C9 | N4 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.32Å | Aromatic |
| C3 | N21 | sing | 1.40Å | 1.34Å | |
| N4 | C5 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.86Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N21 | H121 | sing | 1.01Å | 1.00Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | O20 | 121.8° | 120.0° |
| O19 | C18 | C17 | 118.9° | 120.0° |
| C18 | O19 | H19 | 109.5° | 117.0° |
| O20 | C18 | C17 | 119.4° | 120.0° |
| C18 | C17 | O16 | 108.3° | 109.4° |
| C18 | C17 | H171 | 109.8° | 109.5° |
| C18 | C17 | H172 | 109.8° | 109.4° |
| C17 | O16 | C13 | 121.0° | 117.0° |
| O16 | C17 | H171 | 109.8° | 109.5° |
| O16 | C17 | H172 | 109.8° | 109.4° |
| O16 | C13 | C14 | 120.7° | 119.9° |
| O16 | C13 | C12 | 120.2° | 119.9° |
| C14 | C13 | C12 | 119.1° | 120.2° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.1° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C14 | C15 | C10 | 120.8° | 119.9° |
| C15 | C14 | H14 | 119.7° | 119.9° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C15 | C10 | C11 | 118.8° | 119.9° |
| C15 | C10 | C2 | 121.8° | 120.1° |
| C10 | C15 | H15 | 119.6° | 120.1° |
| C12 | C11 | C10 | 120.6° | 119.9° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C10 | C2 | 119.3° | 120.1° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C10 | C2 | N1 | 124.5° | 126.0° |
| C10 | C2 | C3 | 127.0° | 125.9° |
| N1 | C2 | C3 | 108.5° | 108.1° |
| C2 | N1 | C9 | 107.9° | 109.3° |
| C2 | C3 | N4 | 107.6° | 106.8° |
| C2 | C3 | N21 | 127.9° | 126.6° |
| N1 | C9 | C8 | 131.2° | 132.0° |
| N1 | C9 | N4 | 107.5° | 108.5° |
| C8 | C9 | N4 | 121.2° | 119.5° |
| C9 | C8 | C7 | 119.8° | 119.4° |
| C9 | C8 | H8 | 120.1° | 120.3° |
| C9 | N4 | C3 | 108.4° | 107.3° |
| C9 | N4 | C5 | 121.4° | 120.3° |
| C8 | C7 | C6 | 118.3° | 119.8° |
| C7 | C8 | H8 | 120.1° | 120.2° |
| C8 | C7 | H7 | 120.9° | 120.1° |
| C7 | C6 | C5 | 120.5° | 120.4° |
| C7 | C6 | BR1 | 119.7° | 119.8° |
| C6 | C7 | H7 | 120.9° | 120.1° |
| N4 | C3 | N21 | 124.6° | 126.6° |
| C3 | N4 | C5 | 130.2° | 132.3° |
| C3 | N21 | C22 | 122.5° | 111.0° |
| C3 | N21 | H121 | 106.1° | 111.0° |
| N4 | C5 | C6 | 118.8° | 120.6° |
| N4 | C5 | H5 | 120.6° | 119.7° |
| C5 | C6 | BR1 | 119.8° | 119.8° |
| C6 | C5 | H5 | 120.6° | 119.7° |
| N21 | C22 | C23 | 113.9° | 109.5° |
| C22 | N21 | H121 | 106.1° | 111.0° |
| N21 | C22 | H221 | 108.3° | 109.5° |
| N21 | C22 | H222 | 108.3° | 109.4° |
| C22 | C23 | C24 | 112.0° | 109.5° |
| C23 | C22 | H221 | 108.3° | 109.5° |
| C23 | C22 | H222 | 108.4° | 109.5° |
| C22 | C23 | H231 | 108.8° | 109.5° |
| C22 | C23 | H232 | 108.8° | 109.4° |
| C23 | C24 | C25 | 113.3° | 109.5° |
| C24 | C23 | H231 | 108.8° | 109.5° |
| C24 | C23 | H232 | 108.9° | 109.5° |
| C23 | C24 | H241 | 108.5° | 109.5° |
| C23 | C24 | H242 | 108.5° | 109.5° |
| C25 | C24 | H241 | 108.5° | 109.5° |
| C25 | C24 | H242 | 108.5° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | O20 | C17 | 179.9° | 180.0° |
| O19 | C18 | C17 | O16 | 91.5° | 180.0° |
| O19 | C18 | C17 | H171 | 148.7° | 60.0° |
| O19 | C18 | C17 | H172 | 28.3° | 60.0° |
| O20 | C18 | C17 | O16 | 88.4° | 0.0° |
| O20 | C18 | O19 | H19 | 0.0° | 0.0° |
| O20 | C18 | C17 | H171 | 31.4° | 120.0° |
| O20 | C18 | C17 | H172 | 151.8° | 119.9° |
| C18 | C17 | O16 | H171 | 119.8° | 120.0° |
| C18 | C17 | O16 | H172 | 119.8° | 119.9° |
| C18 | C17 | O16 | C13 | 114.9° | 180.0° |
| C17 | C18 | O19 | H19 | 179.9° | 180.0° |
| C18 | C17 | H171 | H172 | 120.5° | 120.0° |
| C17 | O16 | C13 | C14 | 35.8° | 180.0° |
| C17 | O16 | C13 | C12 | 143.5° | 0.3° |
| O16 | C17 | H171 | H172 | 120.6° | 120.0° |
| O16 | C13 | C14 | C12 | 179.3° | 179.7° |
| O16 | C13 | C14 | C15 | 179.1° | 180.0° |
| O16 | C13 | C12 | C11 | 179.2° | 179.9° |
| C13 | O16 | C17 | H171 | 4.9° | 60.0° |
| C13 | O16 | C17 | H172 | 125.3° | 60.0° |
| O16 | C13 | C14 | H14 | 0.9° | 0.0° |
| O16 | C13 | C12 | H12 | 0.7° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 1.1° | 0.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 179.9° | 179.7° |
| C13 | C14 | C15 | H15 | 178.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.2° | 0.1° |
| C12 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C12 | C11 | H11 | 178.7° | 180.0° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 2.4° | 0.2° |
| C14 | C15 | C10 | C2 | 178.3° | 179.9° |
| C15 | C10 | C11 | C12 | 2.5° | 0.3° |
| C15 | C10 | C11 | C2 | 176.0° | 179.8° |
| C15 | C10 | C2 | N1 | 159.8° | 34.9° |
| C15 | C10 | C2 | C3 | 23.4° | 144.7° |
| C10 | C15 | C14 | H14 | 179.0° | 180.0° |
| C15 | C10 | C11 | H11 | 177.5° | 179.8° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C2 | 178.5° | 179.9° |
| C11 | C10 | C2 | N1 | 24.3° | 145.3° |
| C11 | C10 | C2 | C3 | 152.5° | 35.1° |
| C10 | C11 | C12 | H12 | 178.7° | 180.0° |
| C11 | C10 | C15 | H15 | 177.6° | 179.7° |
| C10 | C2 | N1 | C3 | 177.3° | 179.7° |
| C10 | C2 | N1 | C9 | 177.7° | 180.0° |
| C10 | C2 | C3 | N4 | 177.8° | 179.9° |
| C10 | C2 | C3 | N21 | 2.6° | 0.0° |
| C2 | C10 | C15 | H15 | 1.7° | 0.1° |
| C2 | C10 | C11 | H11 | 1.5° | 0.0° |
| C2 | N1 | C9 | C8 | 179.9° | 180.0° |
| C2 | N1 | C9 | N4 | 0.1° | 0.0° |
| N1 | C2 | C3 | N4 | 0.6° | 0.4° |
| N1 | C2 | C3 | N21 | 179.8° | 179.7° |
| C3 | C2 | N1 | C9 | 0.4° | 0.3° |
| C2 | C3 | N4 | C9 | 0.5° | 0.4° |
| C2 | C3 | N4 | N21 | 179.6° | 179.8° |
| C2 | C3 | N4 | C5 | 179.5° | 179.9° |
| C2 | C3 | N21 | C22 | 117.5° | 174.5° |
| C2 | C3 | N21 | H121 | 120.7° | 61.5° |
| N1 | C9 | C8 | N4 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 179.7° | 180.0° |
| N1 | C9 | N4 | C3 | 0.2° | 0.3° |
| N1 | C9 | N4 | C5 | 179.4° | 180.0° |
| N1 | C9 | C8 | H8 | 0.3° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C8 | C9 | N4 | C3 | 179.8° | 179.7° |
| C8 | C9 | N4 | C5 | 0.6° | 0.0° |
| C9 | C8 | C7 | H7 | 179.3° | 180.0° |
| N4 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | N4 | C3 | C5 | 179.0° | 179.7° |
| C9 | N4 | C3 | N21 | 179.9° | 179.8° |
| C9 | N4 | C5 | C6 | 1.1° | 0.0° |
| N4 | C9 | C8 | H8 | 179.7° | 180.0° |
| C9 | N4 | C5 | H5 | 178.9° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | BR1 | 178.9° | 180.0° |
| C7 | C6 | C5 | N4 | 0.6° | 0.0° |
| C7 | C6 | C5 | BR1 | 179.2° | 180.0° |
| C6 | C7 | C8 | H8 | 179.3° | 180.0° |
| C7 | C6 | C5 | H5 | 179.4° | 179.9° |
| C3 | N4 | C5 | C6 | 180.0° | 179.6° |
| N4 | C3 | N21 | C22 | 62.0° | 5.3° |
| C3 | N4 | C5 | H5 | 0.0° | 0.4° |
| N4 | C3 | N21 | H121 | 59.8° | 118.7° |
| N21 | C3 | N4 | C5 | 0.9° | 0.1° |
| C3 | N21 | C22 | H121 | 121.8° | 124.0° |
| C3 | N21 | C22 | C23 | 108.3° | 174.0° |
| C3 | N21 | C22 | H221 | 12.3° | 54.0° |
| C3 | N21 | C22 | H222 | 131.0° | 66.0° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | BR1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| BR1 | C6 | C7 | H7 | 1.1° | 0.0° |
| BR1 | C6 | C5 | H5 | 0.3° | 0.1° |
| N21 | C22 | C23 | H221 | 120.7° | 120.0° |
| N21 | C22 | C23 | H222 | 120.6° | 120.0° |
| N21 | C22 | C23 | C24 | 174.0° | 180.0° |
| N21 | C22 | H221 | H222 | 117.9° | 119.9° |
| N21 | C22 | C23 | H231 | 53.6° | 59.9° |
| N21 | C22 | C23 | H232 | 65.6° | 60.0° |
| C22 | C23 | C24 | H231 | 120.4° | 120.0° |
| C22 | C23 | C24 | H232 | 120.4° | 119.9° |
| C22 | C23 | C24 | C25 | 177.3° | 180.0° |
| C23 | C22 | N21 | H121 | 129.9° | 61.9° |
| C23 | C22 | H221 | H222 | 118.0° | 120.0° |
| C22 | C23 | H231 | H232 | 118.8° | 119.9° |
| C22 | C23 | C24 | H241 | 56.8° | 60.0° |
| C22 | C23 | C24 | H242 | 62.1° | 60.0° |
| C23 | C24 | C25 | H241 | 120.5° | 120.0° |
| C23 | C24 | C25 | H242 | 120.5° | 120.0° |
| C24 | C23 | C22 | H221 | 65.3° | 60.0° |
| C24 | C23 | C22 | H222 | 53.4° | 60.0° |
| C24 | C23 | H231 | H232 | 118.9° | 120.0° |
| C23 | C24 | H241 | H242 | 118.2° | 120.0° |
| C23 | C24 | C25 | H251 | 180.0° | 60.0° |
| C23 | C24 | C25 | H252 | 60.0° | 180.0° |
| C23 | C24 | C25 | H253 | 60.0° | 60.1° |
| C25 | C24 | C23 | H231 | 62.3° | 60.0° |
| C25 | C24 | C23 | H232 | 57.0° | 60.0° |
| C25 | C24 | H241 | H242 | 118.3° | 120.0° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 1.1° | 0.0° |
| H12 | C12 | C11 | H11 | 1.3° | 0.1° |
| H8 | C8 | C7 | H7 | 0.7° | 0.0° |
| H121 | N21 | C22 | H221 | 109.5° | 178.0° |
| H121 | N21 | C22 | H222 | 9.2° | 58.1° |
| H221 | C22 | C23 | H231 | 174.3° | 180.0° |
| H221 | C22 | C23 | H232 | 55.1° | 60.0° |
| H222 | C22 | C23 | H231 | 67.0° | 60.0° |
| H222 | C22 | C23 | H232 | 173.8° | 180.0° |
| H231 | C23 | C24 | H241 | 177.1° | 180.0° |
| H231 | C23 | C24 | H242 | 58.3° | 60.0° |
| H232 | C23 | C24 | H241 | 63.6° | 60.0° |
| H232 | C23 | C24 | H242 | 177.5° | 179.9° |
| H241 | C24 | C25 | H251 | 59.5° | 60.0° |
| H241 | C24 | C25 | H252 | 179.4° | 60.0° |
| H241 | C24 | C25 | H253 | 60.5° | 180.0° |
| H242 | C24 | C25 | H251 | 59.4° | NaN° |
| H242 | C24 | C25 | H252 | 60.5° | 60.0° |
| H242 | C24 | C25 | H253 | 179.4° | 59.9° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
