0MS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR2 | C11 | sing | 1.89Å | 1.87Å | |
| C11 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N22 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C20 | sing | 1.51Å | 1.49Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N22 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N24 | sing | 1.39Å | 1.39Å | |
| N24 | C17 | sing | 1.47Å | 1.46Å | |
| N24 | C16 | sing | 1.47Å | 1.47Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N25 | sing | 1.47Å | 1.46Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| N25 | C18 | sing | 1.47Å | 1.46Å | |
| N25 | C15 | sing | 1.35Å | 1.39Å | |
| C15 | O26 | doub | 1.22Å | 1.23Å | |
| C15 | C8 | sing | 1.47Å | 1.46Å | |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | CL2 | sing | 1.74Å | 1.73Å | |
| C10 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C12 | sing | 1.48Å | 1.41Å | Aromatic |
| C8 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.44Å | |
| C12 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C21 | sing | 1.51Å | 1.47Å | |
| C13 | O27 | sing | 1.34Å | 1.36Å | Aromatic |
| N23 | O27 | sing | 1.21Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR2 | C11 | C5 | 120.6° | 120.3° |
| BR2 | C11 | C6 | 120.3° | 120.3° |
| C5 | C11 | C6 | 119.1° | 119.3° |
| C11 | C5 | C9 | 119.2° | 118.5° |
| C11 | C5 | H5 | 120.4° | 120.8° |
| C11 | C6 | N22 | 123.2° | 120.8° |
| C11 | C6 | H6 | 118.4° | 119.6° |
| C5 | C9 | C20 | 119.0° | 120.4° |
| C5 | C9 | C14 | 117.5° | 119.1° |
| C9 | C5 | H5 | 120.4° | 120.7° |
| C6 | N22 | C14 | 116.4° | 121.6° |
| N22 | C6 | H6 | 118.4° | 119.6° |
| C20 | C9 | C14 | 123.4° | 120.4° |
| C9 | C20 | H15 | 109.5° | 109.5° |
| C9 | C20 | H16 | 109.5° | 109.5° |
| C9 | C20 | H17 | 109.4° | 109.5° |
| C9 | C14 | N22 | 124.5° | 120.6° |
| C9 | C14 | N24 | 119.2° | 119.7° |
| N22 | C14 | N24 | 116.3° | 119.7° |
| C14 | N24 | C17 | 118.1° | 111.0° |
| C14 | N24 | C16 | 117.8° | 111.0° |
| C17 | N24 | C16 | 116.1° | 111.3° |
| N24 | C17 | C19 | 109.5° | 109.3° |
| N24 | C17 | H9 | 109.5° | 109.5° |
| N24 | C17 | H10 | 109.5° | 109.5° |
| N24 | C16 | C18 | 111.9° | 109.3° |
| N24 | C16 | H7 | 108.9° | 109.5° |
| N24 | C16 | H8 | 108.9° | 109.5° |
| C17 | C19 | N25 | 109.7° | 108.5° |
| C19 | C17 | H9 | 109.5° | 109.5° |
| C19 | C17 | H10 | 109.5° | 109.5° |
| C17 | C19 | H13 | 109.4° | 109.6° |
| C17 | C19 | H14 | 109.4° | 109.6° |
| C19 | N25 | C18 | 115.1° | 118.3° |
| C19 | N25 | C15 | 124.4° | 120.9° |
| N25 | C19 | H13 | 109.4° | 109.7° |
| N25 | C19 | H14 | 109.4° | 109.7° |
| C16 | C18 | N25 | 112.5° | 108.5° |
| C18 | C16 | H7 | 108.9° | 109.5° |
| C18 | C16 | H8 | 108.9° | 109.5° |
| C16 | C18 | H11 | 108.7° | 109.7° |
| C16 | C18 | H12 | 108.7° | 109.7° |
| C18 | N25 | C15 | 120.5° | 120.8° |
| N25 | C18 | H11 | 108.7° | 109.6° |
| N25 | C18 | H12 | 108.7° | 109.7° |
| N25 | C15 | O26 | 125.4° | 120.0° |
| N25 | C15 | C8 | 118.7° | 120.0° |
| O26 | C15 | C8 | 115.9° | 120.0° |
| C15 | C8 | C12 | 130.7° | 128.6° |
| C15 | C8 | C13 | 124.7° | 128.5° |
| C4 | C2 | C1 | 119.9° | 120.3° |
| C2 | C4 | C10 | 120.0° | 120.1° |
| C4 | C2 | H2 | 120.1° | 119.9° |
| C2 | C4 | H4 | 120.0° | 119.9° |
| C2 | C1 | C3 | 120.1° | 120.2° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | H2 | 120.1° | 119.8° |
| C4 | C10 | CL2 | 117.7° | 120.1° |
| C4 | C10 | C7 | 120.3° | 119.9° |
| C10 | C4 | H4 | 120.0° | 120.0° |
| C1 | C3 | C7 | 120.3° | 119.9° |
| C3 | C1 | H1 | 120.0° | 119.9° |
| C1 | C3 | H3 | 119.8° | 120.0° |
| CL2 | C10 | C7 | 122.0° | 120.1° |
| C10 | C7 | C3 | 119.4° | 119.7° |
| C10 | C7 | C12 | 122.9° | 120.1° |
| C12 | C8 | C13 | 104.7° | 102.9° |
| C8 | C12 | C7 | 127.8° | 127.5° |
| C8 | C12 | N23 | 111.4° | 105.1° |
| C8 | C13 | C21 | 134.0° | 126.7° |
| C8 | C13 | O27 | 109.4° | 106.5° |
| C3 | C7 | C12 | 117.7° | 120.2° |
| C7 | C3 | H3 | 119.8° | 120.1° |
| C7 | C12 | N23 | 120.8° | 127.5° |
| C12 | N23 | O27 | 105.5° | 112.1° |
| C21 | C13 | O27 | 116.6° | 126.7° |
| C13 | C21 | H18 | 109.5° | 109.4° |
| C13 | C21 | H19 | 109.5° | 109.4° |
| C13 | C21 | H20 | 109.5° | 109.5° |
| C13 | O27 | N23 | 109.0° | 113.4° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.6° |
| H13 | C19 | H14 | 109.5° | 109.7° |
| H15 | C20 | H16 | 109.4° | 109.5° |
| H15 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.4° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR2 | C11 | C5 | C6 | 179.9° | 180.0° |
| BR2 | C11 | C5 | C9 | 180.0° | 180.0° |
| BR2 | C11 | C6 | N22 | 179.9° | 179.5° |
| BR2 | C11 | C5 | H5 | 0.0° | 0.2° |
| BR2 | C11 | C6 | H6 | 0.1° | 0.3° |
| C11 | C5 | C9 | H5 | 180.0° | 179.8° |
| C5 | C11 | C6 | N22 | 0.0° | 0.5° |
| C11 | C5 | C9 | C20 | 180.0° | 179.8° |
| C11 | C5 | C9 | C14 | 0.0° | 0.2° |
| C5 | C11 | C6 | H6 | 180.0° | 179.8° |
| C6 | C11 | C5 | C9 | 0.1° | 0.0° |
| C11 | C6 | N22 | H6 | 180.0° | 179.3° |
| C11 | C6 | N22 | C14 | 0.1° | 0.8° |
| C6 | C11 | C5 | H5 | 179.9° | 179.8° |
| C5 | C9 | C20 | C14 | 180.0° | 180.0° |
| C5 | C9 | C14 | N22 | 0.1° | 0.1° |
| C5 | C9 | C14 | N24 | 180.0° | 180.0° |
| C5 | C9 | C20 | H15 | 90.0° | 95.6° |
| C5 | C9 | C20 | H16 | 150.0° | 144.4° |
| C5 | C9 | C20 | H17 | 30.0° | 24.4° |
| C6 | N22 | C14 | C9 | 0.2° | 0.6° |
| C6 | N22 | C14 | N24 | 179.9° | 179.5° |
| C20 | C9 | C14 | N22 | 179.9° | 180.0° |
| C20 | C9 | C14 | N24 | 0.0° | 0.0° |
| C20 | C9 | C5 | H5 | 0.0° | 0.0° |
| C9 | C20 | H15 | H16 | 120.0° | 120.0° |
| C9 | C20 | H15 | H17 | 120.0° | 120.0° |
| C9 | C20 | H16 | H17 | 120.0° | 120.0° |
| C9 | C14 | N22 | N24 | 179.9° | 180.0° |
| C9 | C14 | N24 | C17 | 146.7° | 116.0° |
| C9 | C14 | N24 | C16 | 65.5° | 119.7° |
| C14 | C9 | C5 | H5 | 180.0° | 180.0° |
| C14 | C9 | C20 | H15 | 90.0° | 84.4° |
| C14 | C9 | C20 | H16 | 30.0° | 35.6° |
| C14 | C9 | C20 | H17 | 150.0° | 155.6° |
| N22 | C14 | N24 | C17 | 33.2° | 64.0° |
| N22 | C14 | N24 | C16 | 114.6° | 60.3° |
| C14 | N22 | C6 | H6 | 179.9° | 179.9° |
| C14 | N24 | C17 | C16 | 148.3° | 124.1° |
| C14 | N24 | C17 | C19 | 157.2° | 172.8° |
| C14 | N24 | C16 | C18 | 163.5° | 172.7° |
| C14 | N24 | C16 | H7 | 76.1° | 52.8° |
| C14 | N24 | C16 | H8 | 43.2° | 67.3° |
| C14 | N24 | C17 | H9 | 37.2° | 67.3° |
| C14 | N24 | C17 | H10 | 82.8° | 52.8° |
| N24 | C17 | C19 | H9 | 120.0° | 119.9° |
| N24 | C17 | C19 | H10 | 120.0° | 120.0° |
| N24 | C17 | C19 | N25 | 56.2° | 53.8° |
| C17 | N24 | C16 | C18 | 48.1° | 63.1° |
| C17 | N24 | C16 | H7 | 72.3° | 176.9° |
| C17 | N24 | C16 | H8 | 168.4° | 56.9° |
| N24 | C17 | H9 | H10 | 120.0° | 120.1° |
| N24 | C17 | C19 | H13 | 63.9° | 65.9° |
| N24 | C17 | C19 | H14 | 176.2° | 173.6° |
| C16 | N24 | C17 | C19 | 54.5° | 63.1° |
| N24 | C16 | C18 | H7 | 120.4° | 120.0° |
| N24 | C16 | C18 | H8 | 120.4° | 120.0° |
| N24 | C16 | C18 | N25 | 43.4° | 53.8° |
| N24 | C16 | H7 | H8 | 118.9° | 120.1° |
| C16 | N24 | C17 | H9 | 174.5° | 56.8° |
| C16 | N24 | C17 | H10 | 65.5° | 176.9° |
| N24 | C16 | C18 | H11 | 163.9° | 173.5° |
| N24 | C16 | C18 | H12 | 77.0° | 66.0° |
| C17 | C19 | N25 | H13 | 120.0° | 119.7° |
| C17 | C19 | N25 | H14 | 120.0° | 119.7° |
| C17 | C19 | N25 | C18 | 56.5° | 51.2° |
| C17 | C19 | N25 | C15 | 124.2° | 128.8° |
| C19 | C17 | H9 | H10 | 120.0° | 120.1° |
| C17 | C19 | H13 | H14 | 119.9° | 120.4° |
| C19 | N25 | C18 | C16 | 50.1° | 51.1° |
| C19 | N25 | C18 | C15 | 179.4° | 180.0° |
| C19 | N25 | C15 | O26 | 0.2° | 0.0° |
| C19 | N25 | C15 | C8 | 179.7° | 180.0° |
| N25 | C19 | C17 | H9 | 176.2° | 66.1° |
| N25 | C19 | C17 | H10 | 63.8° | 173.8° |
| C19 | N25 | C18 | H11 | 170.6° | 170.9° |
| C19 | N25 | C18 | H12 | 70.4° | 68.6° |
| N25 | C19 | H13 | H14 | 119.9° | 120.5° |
| C16 | C18 | N25 | H11 | 120.4° | 119.7° |
| C16 | C18 | N25 | H12 | 120.5° | 119.8° |
| C16 | C18 | N25 | C15 | 130.5° | 128.9° |
| C18 | C16 | H7 | H8 | 118.9° | 120.1° |
| C16 | C18 | H11 | H12 | 118.6° | 120.5° |
| C18 | N25 | C15 | O26 | 179.5° | 180.0° |
| C18 | N25 | C15 | C8 | 0.3° | 0.1° |
| N25 | C18 | C16 | H7 | 76.9° | 173.8° |
| N25 | C18 | C16 | H8 | 163.8° | 66.2° |
| N25 | C18 | H11 | H12 | 118.6° | 120.5° |
| C18 | N25 | C19 | H13 | 63.6° | 68.5° |
| C18 | N25 | C19 | H14 | 176.5° | 170.9° |
| N25 | C15 | O26 | C8 | 179.9° | 180.0° |
| N25 | C15 | C8 | C12 | 58.6° | 86.6° |
| N25 | C15 | C8 | C13 | 122.0° | 93.1° |
| C15 | N25 | C18 | H11 | 10.1° | 9.1° |
| C15 | N25 | C18 | H12 | 109.0° | 111.4° |
| C15 | N25 | C19 | H13 | 115.8° | 111.4° |
| C15 | N25 | C19 | H14 | 4.2° | 9.1° |
| O26 | C15 | C8 | C12 | 121.6° | 93.4° |
| O26 | C15 | C8 | C13 | 57.9° | 86.9° |
| C15 | C8 | C12 | C13 | 179.5° | 179.8° |
| C15 | C8 | C12 | C7 | 1.1° | 0.3° |
| C15 | C8 | C12 | N23 | 180.0° | 179.8° |
| C15 | C8 | C13 | C21 | 0.1° | 0.2° |
| C15 | C8 | C13 | O27 | 179.9° | 179.7° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C4 | C10 | H4 | 180.0° | 179.9° |
| C4 | C2 | C1 | C3 | 0.0° | 0.0° |
| C2 | C4 | C10 | CL2 | 179.6° | 180.0° |
| C2 | C4 | C10 | C7 | 0.1° | 0.2° |
| C4 | C2 | C1 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | C10 | 0.2° | 0.0° |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C2 | C1 | C3 | C7 | 0.3° | 0.2° |
| C2 | C1 | C3 | H3 | 179.7° | 179.8° |
| C1 | C2 | C4 | H4 | 179.8° | 180.0° |
| C4 | C10 | CL2 | C7 | 179.6° | 179.8° |
| C4 | C10 | C7 | C3 | 0.4° | 0.4° |
| C4 | C10 | C7 | C12 | 179.4° | 179.9° |
| C10 | C4 | C2 | H2 | 179.8° | 180.0° |
| C1 | C3 | C7 | C10 | 0.5° | 0.5° |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C1 | C3 | C7 | C12 | 179.6° | 180.0° |
| C3 | C1 | C2 | H2 | 180.0° | 180.0° |
| CL2 | C10 | C7 | C3 | 180.0° | 179.8° |
| CL2 | C10 | C7 | C12 | 1.0° | 0.3° |
| CL2 | C10 | C4 | H4 | 0.3° | 0.1° |
| C10 | C7 | C12 | C8 | 51.9° | 132.5° |
| C10 | C7 | C3 | C12 | 179.1° | 179.5° |
| C10 | C7 | C12 | N23 | 129.2° | 47.6° |
| C10 | C7 | C3 | H3 | 179.4° | 179.6° |
| C7 | C10 | C4 | H4 | 179.9° | 179.8° |
| C8 | C12 | C7 | C3 | 127.1° | 47.0° |
| C8 | C12 | C7 | N23 | 178.9° | 180.0° |
| C12 | C8 | C13 | C21 | 179.7° | 180.0° |
| C12 | C8 | C13 | O27 | 0.3° | 0.0° |
| C8 | C12 | N23 | O27 | 0.4° | 0.0° |
| C13 | C8 | C12 | C7 | 179.4° | 180.0° |
| C13 | C8 | C12 | N23 | 0.4° | 0.0° |
| C8 | C13 | C21 | O27 | 180.0° | 180.0° |
| C8 | C13 | O27 | N23 | 0.1° | 0.1° |
| C8 | C13 | C21 | H18 | 180.0° | 90.0° |
| C8 | C13 | C21 | H19 | 60.0° | 150.0° |
| C8 | C13 | C21 | H20 | 60.0° | 30.0° |
| C3 | C7 | C12 | N23 | 51.8° | 133.0° |
| C7 | C3 | C1 | H1 | 179.7° | 180.0° |
| C7 | C12 | N23 | O27 | 179.4° | 180.0° |
| C12 | C7 | C3 | H3 | 0.4° | 0.1° |
| C12 | N23 | O27 | C13 | 0.2° | 0.1° |
| C21 | C13 | O27 | N23 | 179.9° | 180.0° |
| C13 | C21 | H18 | H19 | 120.0° | 120.0° |
| C13 | C21 | H18 | H20 | 120.0° | 120.0° |
| C13 | C21 | H19 | H20 | 120.0° | 120.1° |
| O27 | C13 | C21 | H18 | 0.0° | 90.0° |
| O27 | C13 | C21 | H19 | 120.0° | 30.0° |
| O27 | C13 | C21 | H20 | 120.0° | 150.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C3 | H3 | 0.3° | 0.0° |
| H2 | C2 | C4 | H4 | 0.2° | 0.0° |
| H7 | C16 | C18 | H11 | 43.5° | 66.5° |
| H7 | C16 | C18 | H12 | 162.6° | 54.0° |
| H8 | C16 | C18 | H11 | 75.7° | 53.5° |
| H8 | C16 | C18 | H12 | 43.3° | 174.0° |
| H9 | C17 | C19 | H13 | 56.1° | 174.1° |
| H9 | C17 | C19 | H14 | 63.8° | 53.6° |
| H10 | C17 | C19 | H13 | 176.1° | 54.0° |
| H10 | C17 | C19 | H14 | 56.2° | 66.4° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
