09D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C20 | sing | 1.49Å | 1.48Å | |
| N23 | C17 | sing | 1.48Å | 1.47Å | |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C16 | sing | 1.55Å | 1.51Å | |
| C20 | C14 | sing | 1.51Å | 1.49Å | |
| C17 | C21 | sing | 1.53Å | 1.50Å | |
| C16 | C21 | sing | 1.54Å | 1.51Å | |
| C8 | C21 | sing | 1.50Å | 1.48Å | |
| C8 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| O25 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | O26 | sing | 1.34Å | 1.36Å | |
| C21 | C13 | sing | 1.50Å | 1.50Å | |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| BR2 | C12 | sing | 1.89Å | 1.90Å | |
| O26 | C19 | sing | 1.45Å | 1.43Å | |
| C10 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | N22 | sing | 1.40Å | 1.39Å | |
| C7 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | O24 | doub | 1.21Å | 1.22Å | |
| C13 | N22 | sing | 1.35Å | 1.38Å | |
| C12 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C9 | sing | 1.50Å | 1.50Å | |
| C19 | C15 | sing | 1.52Å | 1.51Å | |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.54Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | S27 | sing | 1.76Å | 1.78Å | |
| C18 | S27 | sing | 1.82Å | 1.81Å | |
| 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 | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| N23 | H19 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N23 | C17 | 109.6° | 105.8° |
| N23 | C20 | C16 | 105.3° | 103.4° |
| N23 | C20 | C14 | 106.6° | 110.6° |
| N23 | C20 | H17 | 114.6° | 110.8° |
| C20 | N23 | H19 | 109.4° | 111.0° |
| N23 | C17 | C21 | 105.0° | 106.7° |
| N23 | C17 | H12 | 111.0° | 110.0° |
| N23 | C17 | H13 | 111.0° | 110.1° |
| C17 | N23 | H19 | 109.4° | 111.0° |
| C1 | C3 | C8 | 118.3° | 120.0° |
| C3 | C1 | C2 | 120.6° | 119.8° |
| C3 | C1 | H1 | 119.7° | 120.1° |
| C1 | C3 | H3 | 120.9° | 119.9° |
| C3 | C8 | C21 | 129.7° | 133.5° |
| C3 | C8 | C10 | 120.7° | 120.7° |
| C8 | C3 | H3 | 120.9° | 120.0° |
| C1 | C2 | C4 | 120.8° | 120.4° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C2 | H2 | 119.6° | 119.8° |
| C16 | C20 | C14 | 111.2° | 110.6° |
| C20 | C16 | C21 | 104.9° | 102.7° |
| C20 | C16 | H10 | 111.0° | 110.8° |
| C20 | C16 | H11 | 111.0° | 110.9° |
| C16 | C20 | H17 | 110.1° | 110.7° |
| C20 | C14 | O25 | 123.0° | 120.0° |
| C20 | C14 | O26 | 110.7° | 120.0° |
| C14 | C20 | H17 | 108.9° | 110.6° |
| C17 | C21 | C16 | 109.2° | 106.1° |
| C17 | C21 | C8 | 112.3° | 111.6° |
| C17 | C21 | C13 | 110.7° | 111.5° |
| C21 | C17 | H12 | 111.0° | 110.0° |
| C21 | C17 | H13 | 111.0° | 110.0° |
| C16 | C21 | C8 | 114.3° | 111.4° |
| C16 | C21 | C13 | 107.6° | 111.3° |
| C21 | C16 | H10 | 111.0° | 110.8° |
| C21 | C16 | H11 | 111.0° | 110.8° |
| C21 | C8 | C10 | 109.6° | 105.9° |
| C8 | C21 | C13 | 102.4° | 105.1° |
| C8 | C10 | C4 | 122.1° | 119.0° |
| C8 | C10 | N22 | 109.9° | 110.2° |
| O25 | C14 | O26 | 126.3° | 120.0° |
| C14 | O26 | C19 | 113.6° | 117.0° |
| C21 | C13 | O24 | 124.5° | 126.7° |
| C21 | C13 | N22 | 108.1° | 106.7° |
| C2 | C4 | C10 | 117.5° | 120.2° |
| C4 | C2 | H2 | 119.6° | 119.8° |
| C2 | C4 | H4 | 121.2° | 119.9° |
| BR2 | C12 | C7 | 117.7° | 120.0° |
| BR2 | C12 | C6 | 122.0° | 120.0° |
| O26 | C19 | C9 | 104.9° | 108.6° |
| O26 | C19 | C15 | 108.9° | 108.6° |
| O26 | C19 | H16 | 113.4° | 108.6° |
| C4 | C10 | N22 | 128.0° | 130.8° |
| C10 | C4 | H4 | 121.2° | 119.9° |
| C10 | N22 | C13 | 109.7° | 112.1° |
| C10 | N22 | H18 | 125.1° | 123.9° |
| C12 | C7 | C9 | 121.0° | 121.1° |
| C7 | C12 | C6 | 120.3° | 119.9° |
| C12 | C7 | H7 | 119.5° | 119.4° |
| C7 | C9 | C19 | 114.3° | 116.4° |
| C7 | C9 | C11 | 119.4° | 118.9° |
| C9 | C7 | H7 | 119.5° | 119.5° |
| O24 | C13 | N22 | 127.4° | 126.6° |
| C13 | N22 | H18 | 125.1° | 123.9° |
| C12 | C6 | C5 | 119.0° | 119.5° |
| C12 | C6 | H6 | 120.5° | 120.2° |
| C9 | C19 | C15 | 111.2° | 113.4° |
| C19 | C9 | C11 | 126.3° | 124.7° |
| C9 | C19 | H16 | 111.2° | 108.6° |
| C19 | C15 | C18 | 109.1° | 108.8° |
| C19 | C15 | H8 | 109.6° | 109.8° |
| C19 | C15 | H9 | 109.6° | 109.6° |
| C15 | C19 | H16 | 107.3° | 109.0° |
| C9 | C11 | C5 | 119.4° | 120.0° |
| C9 | C11 | S27 | 123.0° | 122.3° |
| C15 | C18 | S27 | 107.2° | 107.4° |
| C18 | C15 | H8 | 109.6° | 109.6° |
| C18 | C15 | H9 | 109.6° | 109.5° |
| C15 | C18 | H14 | 110.2° | 109.9° |
| C15 | C18 | H15 | 110.2° | 109.9° |
| C6 | C5 | C11 | 121.0° | 120.6° |
| C6 | C5 | H5 | 119.5° | 119.7° |
| C5 | C6 | H6 | 120.5° | 120.2° |
| C5 | C11 | S27 | 117.6° | 117.7° |
| C11 | C5 | H5 | 119.5° | 119.7° |
| C11 | S27 | C18 | 97.5° | 102.6° |
| S27 | C18 | H14 | 110.2° | 110.0° |
| S27 | C18 | H15 | 110.2° | 109.8° |
| H8 | C15 | H9 | 109.3° | 109.6° |
| H10 | C16 | H11 | 107.8° | 110.7° |
| H12 | C17 | H13 | 107.9° | 110.0° |
| H14 | C18 | H15 | 108.7° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | N23 | C17 | H19 | 120.0° | 120.5° |
| N23 | C20 | C16 | C14 | 115.1° | 118.4° |
| N23 | C20 | C16 | H17 | 124.0° | 118.7° |
| N23 | C20 | C14 | H17 | 124.1° | 123.1° |
| C20 | N23 | C17 | C21 | 15.8° | 25.1° |
| N23 | C20 | C16 | C21 | 23.2° | 36.7° |
| N23 | C20 | C14 | O25 | 20.1° | 14.0° |
| N23 | C20 | C14 | O26 | 158.3° | 166.1° |
| N23 | C20 | C16 | H10 | 96.9° | 155.0° |
| N23 | C20 | C16 | H11 | 143.2° | 81.7° |
| C20 | N23 | C17 | H12 | 104.2° | 94.1° |
| C20 | N23 | C17 | H13 | 135.8° | 144.4° |
| C17 | N23 | C20 | C16 | 24.8° | 38.7° |
| C17 | N23 | C20 | C14 | 93.5° | 157.1° |
| N23 | C17 | C21 | H12 | 120.0° | 119.3° |
| N23 | C17 | C21 | H13 | 120.0° | 119.3° |
| N23 | C17 | C21 | C16 | 0.6° | 1.4° |
| N23 | C17 | C21 | C8 | 127.3° | 122.9° |
| N23 | C17 | C21 | C13 | 119.0° | 119.9° |
| N23 | C17 | H12 | H13 | 121.8° | 121.4° |
| C17 | N23 | C20 | H17 | 146.0° | 79.9° |
| C1 | C3 | C8 | H3 | 180.0° | 179.9° |
| C3 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C3 | C8 | C21 | 177.7° | 180.0° |
| C1 | C3 | C8 | C10 | 0.6° | 0.5° |
| C3 | C1 | C2 | C4 | 0.2° | 0.2° |
| C3 | C1 | C2 | H2 | 179.8° | 179.8° |
| C8 | C3 | C1 | C2 | 0.9° | 0.0° |
| C3 | C8 | C21 | C17 | 58.8° | 59.0° |
| C3 | C8 | C21 | C16 | 66.3° | 59.4° |
| C3 | C8 | C21 | C10 | 178.4° | 179.5° |
| C3 | C8 | C21 | C13 | 177.6° | 179.9° |
| C3 | C8 | C10 | C4 | 0.4° | 0.7° |
| C3 | C8 | C10 | N22 | 179.4° | 179.9° |
| C8 | C3 | C1 | H1 | 179.1° | 179.7° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C1 | C2 | C4 | C10 | 0.7° | 0.0° |
| C2 | C1 | C3 | H3 | 179.1° | 180.0° |
| C1 | C2 | C4 | H4 | 179.3° | 180.0° |
| C16 | C20 | C14 | H17 | 121.6° | 122.9° |
| C20 | C16 | C21 | C17 | 14.1° | 21.4° |
| C20 | C16 | C21 | H10 | 120.0° | 118.3° |
| C20 | C16 | C21 | H11 | 120.0° | 118.5° |
| C20 | C16 | C21 | C8 | 140.9° | 100.2° |
| C16 | C20 | C14 | O25 | 134.3° | 100.0° |
| C16 | C20 | C14 | O26 | 44.0° | 80.0° |
| C20 | C16 | C21 | C13 | 106.1° | 142.9° |
| C20 | C16 | H10 | H11 | 121.9° | 123.5° |
| C16 | C20 | N23 | H19 | 144.8° | 81.8° |
| C14 | C20 | C16 | C21 | 91.9° | 155.1° |
| C20 | C14 | O25 | O26 | 178.1° | 180.0° |
| C20 | C14 | O26 | C19 | 177.7° | 179.9° |
| C14 | C20 | C16 | H10 | 148.1° | 86.6° |
| C14 | C20 | C16 | H11 | 28.1° | 36.8° |
| C14 | C20 | N23 | H19 | 26.6° | 36.6° |
| C17 | C21 | C16 | C8 | 126.8° | 121.7° |
| C17 | C21 | C16 | C13 | 120.2° | 121.5° |
| C17 | C21 | C8 | C13 | 118.8° | 121.0° |
| C17 | C21 | C8 | C10 | 122.8° | 120.5° |
| C17 | C21 | C13 | O24 | 55.7° | 59.3° |
| C17 | C21 | C13 | N22 | 124.5° | 120.7° |
| C17 | C21 | C16 | H10 | 105.9° | 139.7° |
| C17 | C21 | C16 | H11 | 134.1° | 97.0° |
| C21 | C17 | H12 | H13 | 121.8° | 121.3° |
| C21 | C17 | N23 | H19 | 135.8° | 95.4° |
| C16 | C21 | C8 | C13 | 116.1° | 120.6° |
| C16 | C21 | C8 | C10 | 112.1° | 121.1° |
| C16 | C21 | C13 | O24 | 63.6° | 59.0° |
| C16 | C21 | C13 | N22 | 116.3° | 121.0° |
| C21 | C16 | H10 | H11 | 121.8° | 123.3° |
| C16 | C21 | C17 | H12 | 119.4° | 117.9° |
| C16 | C21 | C17 | H13 | 120.7° | 120.8° |
| C21 | C16 | C20 | H17 | 147.2° | 82.0° |
| C21 | C8 | C10 | C4 | 179.0° | 179.7° |
| C21 | C8 | C10 | N22 | 2.0° | 0.4° |
| C8 | C21 | C13 | O24 | 175.6° | 179.6° |
| C8 | C21 | C13 | N22 | 4.5° | 0.4° |
| C21 | C8 | C3 | H3 | 2.3° | 0.1° |
| C8 | C21 | C16 | H10 | 20.9° | 18.0° |
| C8 | C21 | C16 | H11 | 99.1° | 141.3° |
| C8 | C21 | C17 | H12 | 112.7° | 3.6° |
| C8 | C21 | C17 | H13 | 7.3° | 117.7° |
| C10 | C8 | C21 | C13 | 4.0° | 0.5° |
| C8 | C10 | C4 | C2 | 1.0° | 0.5° |
| C8 | C10 | C4 | N22 | 178.8° | 179.0° |
| C8 | C10 | N22 | C13 | 1.0° | 0.2° |
| C10 | C8 | C3 | H3 | 179.4° | 179.6° |
| C8 | C10 | C4 | H4 | 178.9° | 179.5° |
| C8 | C10 | N22 | H18 | 179.0° | 180.0° |
| O25 | C14 | O26 | C19 | 4.0° | 0.0° |
| O25 | C14 | C20 | H17 | 104.0° | 137.1° |
| C14 | O26 | C19 | C9 | 161.2° | 90.0° |
| C14 | O26 | C19 | C15 | 79.7° | 146.3° |
| C14 | O26 | C19 | H16 | 39.7° | 27.9° |
| O26 | C14 | C20 | H17 | 77.6° | 43.0° |
| C21 | C13 | N22 | C10 | 3.6° | 0.1° |
| C21 | C13 | O24 | N22 | 179.8° | 180.0° |
| C13 | C21 | C16 | H10 | 133.9° | 98.8° |
| C13 | C21 | C16 | H11 | 13.9° | 24.4° |
| C13 | C21 | C17 | H12 | 1.1° | 120.8° |
| C13 | C21 | C17 | H13 | 121.0° | 0.5° |
| C21 | C13 | N22 | H18 | 176.4° | 179.6° |
| C2 | C4 | C10 | H4 | 180.0° | 180.0° |
| C2 | C4 | C10 | N22 | 179.8° | 179.5° |
| C4 | C2 | C1 | H1 | 179.7° | 180.0° |
| BR2 | C12 | C7 | C6 | 179.2° | 179.7° |
| BR2 | C12 | C7 | C9 | 180.0° | 180.0° |
| BR2 | C12 | C6 | C5 | 179.5° | 179.9° |
| BR2 | C12 | C6 | H6 | 0.5° | 0.1° |
| BR2 | C12 | C7 | H7 | 0.0° | 0.4° |
| O26 | C19 | C9 | C7 | 46.5° | 36.0° |
| O26 | C19 | C9 | C15 | 117.5° | 120.8° |
| O26 | C19 | C9 | H16 | 122.9° | 117.9° |
| O26 | C19 | C15 | H16 | 123.1° | 118.1° |
| O26 | C19 | C9 | C11 | 132.0° | 145.4° |
| O26 | C19 | C15 | C18 | 171.1° | 178.0° |
| O26 | C19 | C15 | H8 | 68.9° | 62.1° |
| O26 | C19 | C15 | H9 | 51.1° | 58.3° |
| C4 | C10 | N22 | C13 | 177.8° | 179.3° |
| C10 | C4 | C2 | H2 | 179.3° | 180.0° |
| C4 | C10 | N22 | H18 | 2.2° | 0.9° |
| C10 | N22 | C13 | O24 | 176.6° | 179.9° |
| C10 | N22 | C13 | H18 | 180.0° | 179.8° |
| N22 | C10 | C4 | H4 | 0.2° | 0.5° |
| C12 | C7 | C9 | H7 | 180.0° | 179.6° |
| C12 | C7 | C9 | C19 | 179.3° | 178.3° |
| C12 | C7 | C9 | C11 | 0.7° | 0.5° |
| C7 | C12 | C6 | C5 | 0.4° | 0.4° |
| C7 | C12 | C6 | H6 | 179.6° | 179.5° |
| C9 | C7 | C12 | C6 | 0.8° | 0.3° |
| C7 | C9 | C19 | C11 | 178.5° | 178.7° |
| C7 | C9 | C19 | C15 | 164.1° | 156.8° |
| C7 | C9 | C11 | C5 | 0.2° | 1.2° |
| C7 | C9 | C11 | S27 | 179.7° | 178.2° |
| C7 | C9 | C19 | H16 | 76.4° | 82.0° |
| O24 | C13 | N22 | H18 | 3.5° | 0.3° |
| C12 | C6 | C5 | H6 | 180.0° | 179.9° |
| C12 | C6 | C5 | C11 | 0.1° | 0.3° |
| C12 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C12 | C7 | H7 | 179.2° | 179.9° |
| C9 | C19 | C15 | H16 | 121.8° | 121.1° |
| C9 | C19 | C15 | C18 | 56.1° | 61.2° |
| C19 | C9 | C11 | C5 | 178.7° | 177.5° |
| C19 | C9 | C11 | S27 | 1.8° | 3.2° |
| C9 | C19 | C15 | H8 | 176.0° | 58.7° |
| C9 | C19 | C15 | H9 | 63.9° | 179.1° |
| C19 | C9 | C7 | H7 | 0.7° | 2.1° |
| C15 | C19 | C9 | C11 | 14.5° | 24.6° |
| C19 | C15 | C18 | H8 | 120.0° | 120.0° |
| C19 | C15 | C18 | H9 | 120.0° | 119.8° |
| C19 | C15 | C18 | S27 | 79.6° | 72.6° |
| C19 | C15 | H8 | H9 | 120.2° | 120.4° |
| C19 | C15 | C18 | H14 | 40.4° | 47.0° |
| C19 | C15 | C18 | H15 | 160.4° | 168.0° |
| C9 | C11 | C5 | C6 | 0.2° | 1.1° |
| C9 | C11 | C5 | S27 | 179.5° | 179.4° |
| C9 | C11 | S27 | C18 | 17.0° | 13.9° |
| C9 | C11 | C5 | H5 | 179.8° | 179.3° |
| C11 | C9 | C19 | H16 | 105.1° | 96.7° |
| C11 | C9 | C7 | H7 | 179.3° | 179.2° |
| C15 | C18 | S27 | C11 | 54.0° | 46.4° |
| C15 | C18 | S27 | H14 | 120.0° | 119.6° |
| C15 | C18 | S27 | H15 | 120.0° | 119.4° |
| C18 | C15 | H8 | H9 | 120.1° | 120.2° |
| C15 | C18 | H14 | H15 | 120.9° | 121.0° |
| C18 | C15 | C19 | H16 | 65.7° | 59.9° |
| C6 | C5 | C11 | H5 | 180.0° | 179.6° |
| C6 | C5 | C11 | S27 | 179.3° | 178.3° |
| C5 | C11 | S27 | C18 | 162.5° | 166.8° |
| C11 | C5 | C6 | H6 | 179.9° | 179.7° |
| S27 | C11 | C5 | H5 | 0.7° | 1.4° |
| C11 | S27 | C18 | H14 | 66.0° | 73.1° |
| C11 | S27 | C18 | H15 | 174.0° | 165.8° |
| S27 | C18 | C15 | H8 | 160.4° | 47.4° |
| S27 | C18 | C15 | H9 | 40.4° | 167.6° |
| S27 | C18 | H14 | H15 | 120.9° | 121.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C3 | H3 | 0.9° | 0.2° |
| H2 | C2 | C4 | H4 | 0.7° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H8 | C15 | C18 | H14 | 79.6° | 167.0° |
| H8 | C15 | C18 | H15 | 40.4° | 71.9° |
| H8 | C15 | C19 | H16 | 54.2° | 179.8° |
| H9 | C15 | C18 | H14 | 160.4° | 72.8° |
| H9 | C15 | C18 | H15 | 79.6° | 48.3° |
| H9 | C15 | C19 | H16 | 174.3° | 59.8° |
| H10 | C16 | C20 | H17 | 27.2° | 36.3° |
| H11 | C16 | C20 | H17 | 92.8° | 159.6° |
| H12 | C17 | N23 | H19 | 15.8° | 145.3° |
| H13 | C17 | N23 | H19 | 104.2° | 23.9° |
| H17 | C20 | N23 | H19 | 94.0° | 159.6° |
