VRV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | O22 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C7 | sing | 1.43Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | BR23 | sing | 1.89Å | 1.91Å | |
| C7 | C12 | doub | 1.34Å | 1.45Å | Aromatic |
| C7 | N8 | sing | 1.38Å | 1.35Å | Aromatic |
| N8 | C9 | sing | 1.38Å | 1.32Å | Aromatic |
| N8 | HN8 | sing | 1.02Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.44Å | Aromatic |
| C9 | O21 | doub | 1.23Å | 1.37Å | |
| C10 | C11 | doub | 1.36Å | 1.47Å | Aromatic |
| C10 | C19 | sing | 1.43Å | 1.44Å | |
| C11 | C13 | sing | 1.44Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | N20 | trip | 1.16Å | 1.16Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.9° |
| C1 | C6 | C5 | 120.5° | 119.9° |
| C1 | C6 | BR23 | 120.8° | 120.0° |
| C2 | C1 | H1 | 120.0° | 119.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 119.6° |
| C3 | C2 | H2 | 120.0° | 120.3° |
| C2 | C3 | C4 | 121.5° | 120.2° |
| C2 | C3 | O22 | 114.9° | 118.8° |
| C4 | C3 | O22 | 123.6° | 121.0° |
| C3 | C4 | C5 | 115.6° | 119.5° |
| C3 | C4 | C7 | 123.6° | 121.2° |
| C3 | O22 | HO22 | 109.5° | 110.2° |
| C5 | C4 | C7 | 120.9° | 119.2° |
| C4 | C5 | C6 | 122.4° | 120.3° |
| C4 | C5 | H5 | 118.8° | 119.8° |
| C4 | C7 | C12 | 123.0° | 121.4° |
| C4 | C7 | N8 | 120.0° | 118.8° |
| C6 | C5 | H5 | 118.8° | 120.0° |
| C5 | C6 | BR23 | 118.6° | 120.1° |
| C12 | C7 | N8 | 117.0° | 119.8° |
| C7 | C12 | C11 | 121.7° | 121.1° |
| C7 | C12 | H12 | 119.1° | 121.3° |
| C7 | N8 | C9 | 125.7° | 124.0° |
| C7 | N8 | HN8 | 117.2° | 117.9° |
| C9 | N8 | HN8 | 117.2° | 118.1° |
| N8 | C9 | C10 | 120.9° | 116.2° |
| N8 | C9 | O21 | 114.3° | 122.9° |
| C10 | C9 | O21 | 124.8° | 121.0° |
| C9 | C10 | C11 | 118.2° | 119.3° |
| C9 | C10 | C19 | 117.8° | 117.6° |
| C11 | C10 | C19 | 124.0° | 123.1° |
| C10 | C11 | C13 | 125.1° | 119.6° |
| C10 | C11 | C12 | 116.5° | 119.6° |
| C10 | C19 | N20 | 178.9° | 180.0° |
| C13 | C11 | C12 | 118.4° | 120.8° |
| C11 | C13 | C18 | 121.0° | 119.7° |
| C11 | C13 | C14 | 121.6° | 119.7° |
| C11 | C12 | H12 | 119.2° | 117.6° |
| C18 | C13 | C14 | 117.3° | 120.6° |
| C13 | C18 | C17 | 121.1° | 119.7° |
| C13 | C18 | H18 | 119.4° | 121.2° |
| C13 | C14 | C15 | 121.2° | 119.7° |
| C13 | C14 | H14 | 119.4° | 121.2° |
| C15 | C14 | H14 | 119.4° | 119.2° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.4° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | BR23 | 179.5° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | O22 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | BR23 | 179.4° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.9° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.9° |
| H1 | C1 | C6 | BR23 | 0.6° | 0.1° |
| C2 | C3 | C4 | O22 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 179.9° |
| C2 | C3 | O22 | HO22 | 139.4° | 171.4° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | O22 | 0.3° | 0.0° |
| C3 | C4 | C5 | C7 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C7 | C12 | 178.2° | 89.9° |
| C3 | C4 | C7 | N8 | 1.7° | 90.4° |
| C4 | C3 | O22 | HO22 | 40.6° | 8.5° |
| O22 | C3 | C4 | C5 | 179.8° | 179.9° |
| O22 | C3 | C4 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | BR23 | 179.4° | 180.0° |
| C5 | C4 | C7 | C12 | 1.5° | 90.0° |
| C5 | C4 | C7 | N8 | 178.6° | 89.6° |
| C7 | C4 | C5 | C6 | 179.8° | 179.9° |
| C7 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C7 | C12 | N8 | 179.9° | 179.6° |
| C4 | C7 | N8 | C9 | 179.9° | 179.8° |
| C4 | C7 | N8 | HN8 | 0.1° | 0.2° |
| C4 | C7 | C12 | C11 | 179.9° | 179.8° |
| C4 | C7 | C12 | H12 | 0.1° | 0.2° |
| H5 | C5 | C6 | BR23 | 0.5° | 0.0° |
| C12 | C7 | N8 | C9 | 0.0° | 0.2° |
| C12 | C7 | N8 | HN8 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.1° | 0.2° |
| C7 | C12 | C11 | C13 | 179.9° | 179.8° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 0.1° | 0.0° |
| C7 | N8 | C9 | O21 | 180.0° | 179.9° |
| N8 | C7 | C12 | C11 | 0.0° | 0.2° |
| N8 | C7 | C12 | H12 | 180.0° | 179.9° |
| N8 | C9 | C10 | O21 | 179.9° | 179.9° |
| N8 | C9 | C10 | C11 | 0.2° | 0.0° |
| N8 | C9 | C10 | C19 | 180.0° | 179.9° |
| HN8 | N8 | C9 | C10 | 179.9° | 180.0° |
| HN8 | N8 | C9 | O21 | 0.0° | 0.1° |
| C9 | C10 | C11 | C19 | 179.9° | 180.0° |
| C9 | C10 | C11 | C13 | 179.8° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C19 | N20 | 158.1° | 177.5° |
| O21 | C9 | C10 | C11 | 179.9° | 179.9° |
| O21 | C9 | C10 | C19 | 0.1° | 0.0° |
| C10 | C11 | C13 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C10 | C11 | C13 | C18 | 98.3° | 90.0° |
| C10 | C11 | C13 | C14 | 81.5° | 90.0° |
| C11 | C10 | C19 | N20 | 22.0° | 2.4° |
| C19 | C10 | C11 | C13 | 0.1° | 0.0° |
| C19 | C10 | C11 | C12 | 180.0° | 180.0° |
| C13 | C11 | C12 | H12 | 0.2° | 0.1° |
| C11 | C13 | C18 | C14 | 179.9° | 180.0° |
| C11 | C13 | C14 | C15 | 179.7° | 180.0° |
| C11 | C13 | C14 | H14 | 0.3° | 0.1° |
| C11 | C13 | C18 | C17 | 179.8° | 180.0° |
| C11 | C13 | C18 | H18 | 0.2° | 0.1° |
| C12 | C11 | C13 | C18 | 81.7° | 90.0° |
| C12 | C11 | C13 | C14 | 98.5° | 90.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.0° |
| C18 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C13 | C18 | C17 | H17 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C14 | C13 | C18 | H18 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.8° | 179.9° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| H15 | C15 | C16 | C17 | 179.8° | 179.9° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
