VGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | BR1 | sing | 1.89Å | 1.93Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C9 | sing | 1.35Å | 1.40Å | |
| N2 | C12 | sing | 1.35Å | 1.42Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | C3 | sing | 1.47Å | 1.39Å | |
| C12 | O2 | doub | 1.22Å | 1.24Å | |
| C12 | C8 | sing | 1.47Å | 1.40Å | |
| C8 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.32Å | |
| N1 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O3 | sing | 1.43Å | 1.43Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 121.7° | 119.9° |
| C14 | C15 | BR1 | 119.3° | 120.0° |
| C14 | C15 | C16 | 118.3° | 120.1° |
| C15 | C14 | H14 | 119.1° | 120.1° |
| C14 | C13 | C18 | 119.8° | 119.9° |
| C14 | C13 | N2 | 116.8° | 120.0° |
| C13 | C14 | H14 | 119.1° | 120.0° |
| BR1 | C15 | C16 | 122.4° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.2° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.1° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | C13 | 119.1° | 119.9° |
| C18 | C17 | H17 | 119.6° | 119.9° |
| C17 | C18 | H18 | 120.4° | 120.0° |
| C18 | C13 | N2 | 123.4° | 120.1° |
| C13 | C18 | H18 | 120.4° | 120.0° |
| C13 | N2 | C9 | 116.6° | 118.8° |
| C13 | N2 | C12 | 123.8° | 118.8° |
| C9 | N2 | C12 | 119.5° | 122.5° |
| N2 | C9 | O1 | 119.6° | 119.8° |
| N2 | C9 | C3 | 120.5° | 120.4° |
| N2 | C12 | O2 | 120.9° | 119.9° |
| N2 | C12 | C8 | 119.2° | 120.3° |
| O1 | C9 | C3 | 119.9° | 119.8° |
| C9 | C3 | C2 | 120.1° | 118.8° |
| C9 | C3 | C4 | 119.3° | 122.0° |
| O2 | C12 | C8 | 119.9° | 119.8° |
| C12 | C8 | C10 | 120.1° | 122.1° |
| C12 | C8 | C2 | 120.4° | 118.7° |
| C10 | C8 | C2 | 119.5° | 119.2° |
| C8 | C10 | C11 | 120.6° | 120.1° |
| C8 | C10 | H10 | 119.7° | 119.9° |
| C8 | C2 | C1 | 120.4° | 120.3° |
| C8 | C2 | C3 | 120.3° | 119.3° |
| C10 | C11 | C7 | 119.5° | 121.4° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C10 | C11 | H11 | 120.2° | 119.3° |
| C11 | C7 | C1 | 120.1° | 120.0° |
| C7 | C11 | H11 | 120.3° | 119.3° |
| C11 | C7 | H7 | 119.9° | 120.1° |
| C7 | C1 | C2 | 119.9° | 119.0° |
| C7 | C1 | C6 | 120.2° | 122.0° |
| C1 | C7 | H7 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.9° | 118.9° |
| C1 | C2 | C3 | 119.4° | 120.4° |
| C1 | C6 | C5 | 120.6° | 119.7° |
| C1 | C6 | N1 | 120.5° | 120.2° |
| C2 | C3 | C4 | 120.6° | 119.3° |
| C3 | C4 | C5 | 119.9° | 120.4° |
| C3 | C4 | H4 | 120.1° | 119.8° |
| C4 | C5 | C6 | 119.7° | 121.3° |
| C5 | C4 | H4 | 120.1° | 119.8° |
| C4 | C5 | H5 | 120.2° | 119.4° |
| C5 | C6 | N1 | 118.9° | 120.1° |
| C6 | C5 | H5 | 120.1° | 119.3° |
| C6 | N1 | C19 | 121.5° | 120.0° |
| C6 | N1 | H1 | 105.6° | 120.0° |
| N1 | C19 | C20 | 107.7° | 109.5° |
| C19 | N1 | H1 | 105.6° | 120.0° |
| N1 | C19 | H191 | 110.1° | 109.5° |
| N1 | C19 | H192 | 110.5° | 109.5° |
| C19 | C20 | O3 | 109.2° | 109.5° |
| C20 | C19 | H191 | 110.1° | 109.5° |
| C20 | C19 | H192 | 110.4° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.6° | 109.5° |
| O3 | C20 | H201 | 109.5° | 109.5° |
| O3 | C20 | H202 | 109.6° | 109.5° |
| C20 | O3 | H3 | 109.5° | 113.9° |
| H191 | C19 | H192 | 108.1° | 109.4° |
| H201 | C20 | H202 | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| C14 | C15 | BR1 | C16 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C14 | C13 | C18 | 1.0° | 0.0° |
| C15 | C14 | C13 | N2 | 178.3° | 180.0° |
| C14 | C15 | C16 | H16 | 179.4° | 179.9° |
| C13 | C14 | C15 | BR1 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C18 | C17 | 1.1° | 0.1° |
| C14 | C13 | C18 | N2 | 177.1° | 180.0° |
| C14 | C13 | N2 | C9 | 98.3° | 90.1° |
| C14 | C13 | N2 | C12 | 77.5° | 90.1° |
| C14 | C13 | C18 | H18 | 178.9° | 180.0° |
| BR1 | C15 | C16 | C17 | 179.9° | 180.0° |
| BR1 | C15 | C14 | H14 | 0.6° | 0.2° |
| BR1 | C15 | C16 | H16 | 0.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C15 | C14 | H14 | 179.8° | 179.7° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.3° | 0.1° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C17 | C18 | C13 | H18 | 180.0° | 179.9° |
| C17 | C18 | C13 | N2 | 178.2° | 180.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C18 | C13 | N2 | C9 | 78.9° | 89.9° |
| C18 | C13 | N2 | C12 | 105.3° | 89.9° |
| C18 | C13 | C14 | H14 | 179.0° | 179.8° |
| C13 | C18 | C17 | H17 | 179.7° | 180.0° |
| C13 | N2 | C9 | C12 | 176.0° | 179.8° |
| C13 | N2 | C9 | O1 | 3.3° | 0.1° |
| C13 | N2 | C9 | C3 | 177.9° | 180.0° |
| C13 | N2 | C12 | O2 | 2.9° | 0.0° |
| C13 | N2 | C12 | C8 | 178.0° | 180.0° |
| N2 | C13 | C14 | H14 | 1.7° | 0.2° |
| N2 | C13 | C18 | H18 | 1.8° | 0.0° |
| N2 | C9 | O1 | C3 | 178.9° | 179.9° |
| C9 | N2 | C12 | O2 | 178.6° | 179.8° |
| C9 | N2 | C12 | C8 | 2.3° | 0.2° |
| N2 | C9 | C3 | C2 | 0.3° | 0.0° |
| N2 | C9 | C3 | C4 | 178.3° | 180.0° |
| C12 | N2 | C9 | O1 | 179.3° | 179.7° |
| C12 | N2 | C9 | C3 | 1.8° | 0.2° |
| N2 | C12 | O2 | C8 | 179.1° | 180.0° |
| N2 | C12 | C8 | C10 | 179.4° | 180.0° |
| N2 | C12 | C8 | C2 | 1.2° | 0.0° |
| O1 | C9 | C3 | C2 | 179.1° | 179.9° |
| O1 | C9 | C3 | C4 | 0.6° | 0.1° |
| C9 | C3 | C2 | C8 | 0.8° | 0.3° |
| C9 | C3 | C2 | C1 | 179.7° | 180.0° |
| C9 | C3 | C2 | C4 | 178.6° | 180.0° |
| C9 | C3 | C4 | C5 | 180.0° | 180.0° |
| C9 | C3 | C4 | H4 | 0.0° | 0.0° |
| O2 | C12 | C8 | C10 | 0.3° | 0.0° |
| O2 | C12 | C8 | C2 | 179.7° | 180.0° |
| C12 | C8 | C10 | C2 | 179.4° | 180.0° |
| C12 | C8 | C10 | C11 | 179.7° | 180.0° |
| C12 | C8 | C2 | C1 | 179.9° | 180.0° |
| C12 | C8 | C2 | C3 | 0.4° | 0.3° |
| C12 | C8 | C10 | H10 | 0.3° | 0.0° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C7 | 0.2° | 0.0° |
| C10 | C8 | C2 | C1 | 0.5° | 0.0° |
| C10 | C8 | C2 | C3 | 179.0° | 179.7° |
| C8 | C10 | C11 | H11 | 179.8° | 179.9° |
| C2 | C8 | C10 | C11 | 0.3° | 0.0° |
| C8 | C2 | C1 | C7 | 0.0° | 0.0° |
| C8 | C2 | C1 | C3 | 179.5° | 179.7° |
| C8 | C2 | C1 | C6 | 179.8° | 180.0° |
| C8 | C2 | C3 | C4 | 179.4° | 179.8° |
| C2 | C8 | C10 | H10 | 179.7° | 180.0° |
| C10 | C11 | C7 | H11 | 180.0° | 179.9° |
| C10 | C11 | C7 | C1 | 0.7° | 0.0° |
| C10 | C11 | C7 | H7 | 179.3° | 180.0° |
| C11 | C7 | C1 | H7 | 180.0° | 180.0° |
| C11 | C7 | C1 | C2 | 0.6° | 0.0° |
| C11 | C7 | C1 | C6 | 179.3° | 180.0° |
| C7 | C11 | C10 | H10 | 179.7° | 180.0° |
| C7 | C1 | C2 | C6 | 179.8° | 180.0° |
| C7 | C1 | C2 | C3 | 179.5° | 179.7° |
| C7 | C1 | C6 | C5 | 179.9° | 179.5° |
| C7 | C1 | C6 | N1 | 0.6° | 0.0° |
| C1 | C7 | C11 | H11 | 179.3° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | N1 | 179.6° | 180.0° |
| C2 | C1 | C7 | H7 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.4° |
| C1 | C6 | C5 | N1 | 179.5° | 179.5° |
| C1 | C6 | N1 | C19 | 89.4° | 180.0° |
| C6 | C1 | C7 | H7 | 0.7° | 0.0° |
| C1 | C6 | C5 | H5 | 179.7° | 179.8° |
| C1 | C6 | N1 | H1 | 30.6° | 0.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | H4 | 178.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | N1 | 179.3° | 180.0° |
| C5 | C6 | N1 | C19 | 91.1° | 0.5° |
| C6 | C5 | C4 | H4 | 179.0° | 179.7° |
| C5 | C6 | N1 | H1 | 148.9° | 179.5° |
| C6 | N1 | C19 | H1 | 120.0° | 180.0° |
| C6 | N1 | C19 | C20 | 118.9° | 180.0° |
| N1 | C6 | C5 | H5 | 0.7° | 0.3° |
| C6 | N1 | C19 | H191 | 1.1° | 60.0° |
| C6 | N1 | C19 | H192 | 120.5° | 59.9° |
| N1 | C19 | C20 | H191 | 120.0° | 120.0° |
| N1 | C19 | C20 | H192 | 120.7° | 120.0° |
| N1 | C19 | C20 | O3 | 149.7° | 65.0° |
| N1 | C19 | H191 | H192 | 120.8° | 120.0° |
| N1 | C19 | C20 | H201 | 29.7° | 175.0° |
| N1 | C19 | C20 | H202 | 90.2° | 55.0° |
| C19 | C20 | O3 | H201 | 120.0° | 120.0° |
| C19 | C20 | O3 | H202 | 120.1° | 120.0° |
| C20 | C19 | N1 | H1 | 121.2° | 0.0° |
| C20 | C19 | H191 | H192 | 120.7° | 120.0° |
| C19 | C20 | H201 | H202 | 120.1° | 120.0° |
| C19 | C20 | O3 | H3 | 157.2° | 180.0° |
| O3 | C20 | C19 | H191 | 90.3° | 55.0° |
| O3 | C20 | C19 | H192 | 29.0° | 175.0° |
| O3 | C20 | H201 | H202 | 120.1° | 120.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.1° |
| H11 | C11 | C7 | H7 | 0.7° | 0.1° |
| H4 | C4 | C5 | H5 | 1.0° | 0.0° |
| H1 | N1 | C19 | H191 | 118.8° | 120.0° |
| H1 | N1 | C19 | H192 | 0.5° | 120.0° |
| H191 | C19 | C20 | H201 | 149.7° | 65.0° |
| H191 | C19 | C20 | H202 | 29.8° | 175.0° |
| H192 | C19 | C20 | H201 | 91.0° | 55.0° |
| H192 | C19 | C20 | H202 | 149.1° | 65.0° |
| H201 | C20 | O3 | H3 | 82.8° | 60.0° |
| H202 | C20 | O3 | H3 | 37.1° | 60.0° |
