V19
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C7 | sing | 1.89Å | 1.85Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C3 | N | doub | 1.31Å | 1.29Å | |
| C2 | C1 | doub | 1.41Å | 1.49Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.39Å | |
| C1 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.50Å | |
| N1 | C | sing | 1.35Å | 1.40Å | |
| N1 | C14 | sing | 1.47Å | 1.44Å | |
| O3 | C19 | sing | 1.43Å | 1.45Å | |
| O1 | C14 | sing | 1.43Å | 1.49Å | |
| O1 | C15 | sing | 1.43Å | 1.44Å | |
| C19 | C15 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.54Å | 1.53Å | |
| C20 | O4 | sing | 1.43Å | 1.40Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| C | O | doub | 1.22Å | 1.27Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C18 | O2 | sing | 1.43Å | 1.39Å | |
| O2 | C17 | sing | 1.35Å | 1.48Å | |
| C16 | C17 | doub | 1.31Å | 1.35Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C7 | C6 | 119.1° | 119.8° |
| BR | C7 | C8 | 118.4° | 119.9° |
| C7 | C6 | C5 | 118.0° | 120.1° |
| C6 | C7 | C8 | 122.5° | 120.3° |
| C7 | C6 | H6 | 121.0° | 120.0° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | H6 | 121.0° | 119.9° |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C5 | C4 | C9 | 122.4° | 119.7° |
| C5 | C4 | C3 | 115.6° | 120.1° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C8 | C9 | C4 | 117.8° | 119.9° |
| C8 | C9 | H9 | 121.1° | 120.1° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C9 | C4 | C3 | 122.0° | 120.1° |
| C4 | C9 | H9 | 121.1° | 120.0° |
| C4 | C3 | C2 | 125.8° | 120.1° |
| C4 | C3 | N | 112.9° | 120.1° |
| C11 | C10 | C2 | 120.4° | 119.6° |
| C10 | C11 | C12 | 119.4° | 120.7° |
| C10 | C11 | H11 | 120.3° | 119.6° |
| C11 | C10 | H10 | 119.8° | 120.2° |
| C10 | C2 | C3 | 124.3° | 121.8° |
| C10 | C2 | C1 | 119.1° | 119.6° |
| C2 | C10 | H10 | 119.8° | 120.2° |
| C11 | C12 | C13 | 122.4° | 120.7° |
| C11 | C12 | H12 | 118.8° | 119.6° |
| C12 | C11 | H11 | 120.3° | 119.6° |
| C2 | C3 | N | 121.3° | 119.8° |
| C3 | C2 | C1 | 116.6° | 118.6° |
| C3 | N | N1 | 122.8° | 122.5° |
| C2 | C1 | C13 | 118.4° | 119.8° |
| C2 | C1 | C | 119.2° | 118.2° |
| C12 | C13 | C1 | 120.3° | 119.5° |
| C12 | C13 | H13 | 119.8° | 120.3° |
| C13 | C12 | H12 | 118.8° | 119.7° |
| N | N1 | C | 125.0° | 121.9° |
| N | N1 | C14 | 111.0° | 119.1° |
| C13 | C1 | C | 122.3° | 121.9° |
| C1 | C13 | H13 | 119.8° | 120.2° |
| C1 | C | N1 | 115.1° | 119.0° |
| C1 | C | O | 127.4° | 120.5° |
| C | N1 | C14 | 124.0° | 119.0° |
| N1 | C | O | 117.2° | 120.6° |
| N1 | C14 | O1 | 106.9° | 109.5° |
| N1 | C14 | H141 | 110.1° | 109.4° |
| N1 | C14 | H142 | 110.1° | 109.5° |
| O3 | C19 | C15 | 112.7° | 109.7° |
| O3 | C19 | C18 | 111.9° | 109.7° |
| O3 | C19 | H19 | 107.9° | 109.8° |
| C19 | O3 | HO3 | 109.5° | 114.0° |
| C14 | O1 | C15 | 112.6° | 114.0° |
| O1 | C14 | H141 | 110.1° | 109.4° |
| O1 | C14 | H142 | 110.1° | 109.5° |
| O1 | C15 | C19 | 112.3° | 109.5° |
| O1 | C15 | C16 | 112.6° | 109.5° |
| O1 | C15 | H15 | 108.4° | 109.5° |
| C15 | C19 | C18 | 110.2° | 108.2° |
| C19 | C15 | C16 | 108.6° | 109.4° |
| C19 | C15 | H15 | 107.2° | 109.5° |
| C15 | C19 | H19 | 106.8° | 109.7° |
| C19 | C18 | C20 | 109.8° | 109.7° |
| C19 | C18 | O2 | 108.4° | 108.2° |
| C19 | C18 | H18 | 109.3° | 109.7° |
| C18 | C19 | H19 | 106.9° | 109.7° |
| O4 | C20 | C18 | 111.6° | 109.5° |
| O4 | C20 | H202 | 108.9° | 109.5° |
| O4 | C20 | H201 | 108.9° | 109.4° |
| C20 | O4 | HO4 | 109.5° | 114.0° |
| C20 | C18 | O2 | 108.8° | 109.7° |
| C20 | C18 | H18 | 109.3° | 109.7° |
| C18 | C20 | H202 | 108.9° | 109.5° |
| C18 | C20 | H201 | 108.9° | 109.5° |
| C15 | C16 | C17 | 120.4° | 122.5° |
| C16 | C15 | H15 | 107.4° | 109.4° |
| C15 | C16 | H16 | 119.8° | 118.8° |
| C18 | O2 | C17 | 116.0° | 117.7° |
| O2 | C18 | H18 | 111.3° | 109.7° |
| O2 | C17 | C16 | 122.8° | 123.3° |
| O2 | C17 | H17 | 118.6° | 118.4° |
| C17 | C16 | H16 | 119.8° | 118.8° |
| C16 | C17 | H17 | 118.6° | 118.3° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C7 | C6 | C8 | 179.8° | 179.7° |
| BR | C7 | C6 | C5 | 180.0° | 180.0° |
| BR | C7 | C8 | C9 | 179.9° | 179.8° |
| BR | C7 | C6 | H6 | 0.0° | 0.0° |
| BR | C7 | C8 | H8 | 0.1° | 0.3° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.6° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.2° | 0.0° |
| C6 | C5 | C4 | C3 | 178.6° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.4° |
| C7 | C8 | C9 | C4 | 0.4° | 0.5° |
| C8 | C7 | C6 | H6 | 179.8° | 179.7° |
| C7 | C8 | C9 | H9 | 179.6° | 179.4° |
| C5 | C4 | C9 | C8 | 0.3° | 0.3° |
| C5 | C4 | C9 | C3 | 178.7° | 179.7° |
| C5 | C4 | C3 | C2 | 57.9° | 139.5° |
| C5 | C4 | C3 | N | 122.4° | 40.3° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | H9 | 179.7° | 179.7° |
| C8 | C9 | C4 | H9 | 180.0° | 180.0° |
| C8 | C9 | C4 | C3 | 178.4° | 180.0° |
| C9 | C4 | C3 | C2 | 120.9° | 40.8° |
| C9 | C4 | C3 | N | 58.8° | 139.5° |
| C9 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C9 | C8 | H8 | 179.7° | 180.0° |
| C4 | C3 | C2 | C10 | 0.5° | 0.1° |
| C4 | C3 | C2 | N | 179.7° | 179.8° |
| C4 | C3 | C2 | C1 | 179.5° | 179.9° |
| C4 | C3 | N | N1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 1.4° | 0.2° |
| C3 | C4 | C9 | H9 | 1.6° | 0.0° |
| C11 | C10 | C2 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C2 | C3 | 179.1° | 180.0° |
| C11 | C10 | C2 | C1 | 0.9° | 0.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C2 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C2 | C3 | C1 | 180.0° | 180.0° |
| C10 | C2 | C3 | N | 179.2° | 179.7° |
| C10 | C2 | C1 | C13 | 0.1° | 0.0° |
| C10 | C2 | C1 | C | 178.0° | 180.0° |
| C2 | C10 | C11 | H11 | 179.4° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C1 | 1.3° | 0.1° |
| C11 | C12 | C13 | H13 | 178.6° | 179.9° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C2 | C3 | N | N1 | 0.3° | 0.4° |
| C3 | C2 | C1 | C13 | 179.9° | 180.0° |
| C3 | C2 | C1 | C | 2.0° | 0.0° |
| C3 | C2 | C10 | H10 | 0.9° | 0.0° |
| N | C3 | C2 | C1 | 0.8° | 0.3° |
| C3 | N | N1 | C | 1.1° | 0.1° |
| C3 | N | N1 | C14 | 178.1° | 179.9° |
| C2 | C1 | C13 | C12 | 1.0° | 0.0° |
| C2 | C1 | C13 | C | 178.1° | 180.0° |
| C2 | C1 | C | N1 | 2.6° | 0.3° |
| C2 | C1 | C | O | 175.3° | 180.0° |
| C2 | C1 | C13 | H13 | 179.0° | 180.0° |
| C1 | C2 | C10 | H10 | 179.1° | 179.9° |
| C12 | C13 | C1 | H13 | 180.0° | 180.0° |
| C12 | C13 | C1 | C | 179.1° | 180.0° |
| C13 | C12 | C11 | H11 | 179.5° | 180.0° |
| N | N1 | C | C1 | 2.2° | 0.2° |
| N | N1 | C | C14 | 179.0° | 180.0° |
| N | N1 | C14 | O1 | 88.9° | 90.0° |
| N | N1 | C | O | 175.7° | 179.9° |
| N | N1 | C14 | H141 | 151.5° | 29.9° |
| N | N1 | C14 | H142 | 30.7° | 150.0° |
| C13 | C1 | C | N1 | 179.4° | 179.7° |
| C13 | C1 | C | O | 6.7° | 0.0° |
| C1 | C13 | C12 | H12 | 178.7° | 180.0° |
| C1 | C | N1 | O | 173.5° | 179.7° |
| C1 | C | N1 | C14 | 176.9° | 179.7° |
| C | C1 | C13 | H13 | 0.9° | 0.0° |
| C | N1 | C14 | O1 | 90.3° | 90.0° |
| C | N1 | C14 | H141 | 29.3° | 150.0° |
| C | N1 | C14 | H142 | 150.2° | 30.0° |
| N1 | C14 | O1 | H141 | 119.6° | 120.0° |
| N1 | C14 | O1 | H142 | 119.6° | 120.0° |
| N1 | C14 | O1 | C15 | 178.9° | 80.0° |
| C14 | N1 | C | O | 3.4° | 0.0° |
| N1 | C14 | H141 | H142 | 121.2° | 120.0° |
| O3 | C19 | C15 | O1 | 51.7° | 47.2° |
| O3 | C19 | C15 | C18 | 125.9° | 119.6° |
| O3 | C19 | C15 | H19 | 118.3° | 120.7° |
| O3 | C19 | C18 | H19 | 117.9° | 120.6° |
| O3 | C19 | C18 | C20 | 58.2° | 62.4° |
| O3 | C19 | C15 | C16 | 73.6° | 72.8° |
| O3 | C19 | C18 | O2 | 60.5° | 57.3° |
| O3 | C19 | C15 | H15 | 170.6° | 167.2° |
| O3 | C19 | C18 | H18 | 178.1° | 177.0° |
| C14 | O1 | C15 | C19 | 174.5° | 150.1° |
| C14 | O1 | C15 | C16 | 62.4° | 90.0° |
| O1 | C14 | H141 | H142 | 121.2° | 120.0° |
| C14 | O1 | C15 | H15 | 56.3° | 30.0° |
| O1 | C15 | C19 | C16 | 125.3° | 120.0° |
| O1 | C15 | C19 | H15 | 118.9° | 120.1° |
| O1 | C15 | C19 | C18 | 177.6° | 166.8° |
| O1 | C15 | C16 | H15 | 119.3° | 120.0° |
| O1 | C15 | C16 | C17 | 148.4° | 137.4° |
| C15 | O1 | C14 | H141 | 59.3° | 40.0° |
| C15 | O1 | C14 | H142 | 61.5° | 160.0° |
| O1 | C15 | C16 | H16 | 31.6° | 42.5° |
| O1 | C15 | C19 | H19 | 66.6° | 73.5° |
| C15 | C19 | C18 | H19 | 115.8° | 119.7° |
| C15 | C19 | C18 | C20 | 175.4° | 177.9° |
| C19 | C15 | C16 | H15 | 115.6° | 120.0° |
| C15 | C19 | C18 | O2 | 65.8° | 62.4° |
| C19 | C15 | C16 | C17 | 23.3° | 17.4° |
| C19 | C15 | C16 | H16 | 156.7° | 162.5° |
| C15 | C19 | C18 | H18 | 55.6° | 57.3° |
| C15 | C19 | O3 | HO3 | 180.0° | 60.0° |
| C19 | C18 | C20 | O4 | 179.5° | 176.2° |
| C19 | C18 | C20 | O2 | 118.5° | 118.8° |
| C19 | C18 | C20 | H18 | 119.8° | 120.6° |
| C18 | C19 | C15 | C16 | 52.3° | 46.8° |
| C19 | C18 | O2 | H18 | 120.2° | 119.7° |
| C19 | C18 | O2 | C17 | 46.4° | 47.6° |
| C18 | C19 | C15 | H15 | 63.5° | 73.1° |
| C19 | C18 | C20 | H202 | 59.2° | 56.2° |
| C19 | C18 | C20 | H201 | 60.2° | 63.8° |
| C18 | C19 | O3 | HO3 | 55.0° | 178.7° |
| O4 | C20 | C18 | H202 | 120.3° | 120.0° |
| O4 | C20 | C18 | H201 | 120.3° | 120.0° |
| O4 | C20 | C18 | O2 | 61.0° | 65.0° |
| O4 | C20 | C18 | H18 | 60.7° | 55.6° |
| O4 | C20 | H202 | H201 | 119.0° | 119.9° |
| C20 | C18 | O2 | H18 | 120.5° | 120.6° |
| C20 | C18 | O2 | C17 | 165.8° | 167.3° |
| C18 | C20 | H202 | H201 | 119.0° | 120.0° |
| C18 | C20 | O4 | HO4 | 180.0° | 180.0° |
| C20 | C18 | C19 | H19 | 59.7° | 58.2° |
| C15 | C16 | C17 | O2 | 5.3° | 0.4° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 174.7° | 179.5° |
| C16 | C15 | C19 | H19 | 168.1° | 166.5° |
| C18 | O2 | C17 | C16 | 17.8° | 16.6° |
| C18 | O2 | C17 | H17 | 162.1° | 163.3° |
| O2 | C18 | C20 | H202 | 59.3° | 175.0° |
| O2 | C18 | C20 | H201 | 178.7° | 54.9° |
| O2 | C18 | C19 | H19 | 178.4° | 177.9° |
| O2 | C17 | C16 | H17 | 180.0° | 179.9° |
| O2 | C17 | C16 | H16 | 174.7° | 179.5° |
| C17 | O2 | C18 | H18 | 73.8° | 72.1° |
| C17 | C16 | C15 | H15 | 92.4° | 102.5° |
| H13 | C13 | C12 | H12 | 1.4° | 0.0° |
| H12 | C12 | C11 | H11 | 0.5° | 0.1° |
| H11 | C11 | C10 | H10 | 0.6° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H9 | C9 | C8 | H8 | 0.3° | 0.0° |
| H15 | C15 | C16 | H16 | 87.7° | 77.5° |
| H15 | C15 | C19 | H19 | 52.3° | 46.5° |
| H16 | C16 | C17 | H17 | 5.3° | 0.5° |
| H18 | C18 | C20 | H202 | 179.0° | 64.4° |
| H18 | C18 | C20 | H201 | 59.7° | 175.6° |
| H18 | C18 | C19 | H19 | 60.2° | 62.4° |
| H202 | C20 | O4 | HO4 | 59.6° | 59.9° |
| H201 | C20 | O4 | HO4 | 59.7° | 60.0° |
| H19 | C19 | O3 | HO3 | 62.3° | 60.7° |
