J46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR2 | C20 | sing | 1.89Å | 1.87Å | |
| C20 | C18 | doub | 1.38Å | 1.51Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.31Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.31Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.47Å | Aromatic |
| C16 | C12 | doub | 1.39Å | 1.50Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.51Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.32Å | Aromatic |
| C14 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| O03 | C09 | doub | 1.22Å | 1.21Å | |
| C13 | C10 | doub | 1.38Å | 1.48Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.33Å | Aromatic |
| C12 | N02 | sing | 1.40Å | 1.42Å | |
| C11 | C05 | doub | 1.38Å | 1.47Å | Aromatic |
| C09 | N02 | sing | 1.35Å | 1.44Å | |
| C09 | C04 | sing | 1.48Å | 1.51Å | |
| C10 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C02 | sing | 1.51Å | 1.55Å | |
| C04 | C07 | doub | 1.40Å | 1.53Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.32Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.35Å | Aromatic |
| C02 | N01 | sing | 1.46Å | 1.46Å | |
| C03 | C01 | doub | 1.38Å | 1.50Å | Aromatic |
| C08 | C06 | doub | 1.38Å | 1.51Å | Aromatic |
| N01 | S01 | sing | 1.66Å | 1.67Å | |
| C01 | C06 | sing | 1.39Å | 1.33Å | Aromatic |
| C01 | S01 | sing | 1.76Å | 1.78Å | |
| C06 | BR1 | sing | 1.89Å | 1.85Å | |
| O02 | S01 | doub | 1.42Å | 1.44Å | |
| S01 | O01 | doub | 1.42Å | 1.43Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N02 | H6 | sing | 0.97Å | 1.00Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR2 | C20 | C18 | 120.2° | 119.9° |
| BR2 | C20 | C19 | 117.0° | 119.9° |
| C18 | C20 | C19 | 122.8° | 120.1° |
| C20 | C18 | C16 | 119.1° | 120.1° |
| C20 | C18 | H15 | 120.5° | 120.0° |
| C20 | C19 | C17 | 118.3° | 120.0° |
| C20 | C19 | H16 | 120.9° | 119.9° |
| C18 | C16 | C12 | 118.1° | 119.9° |
| C18 | C16 | H14 | 121.0° | 120.1° |
| C16 | C18 | H15 | 120.4° | 119.9° |
| C19 | C17 | C12 | 119.3° | 120.0° |
| C19 | C17 | H4 | 120.3° | 120.0° |
| C17 | C19 | H16 | 120.9° | 120.0° |
| C16 | C12 | C17 | 122.4° | 119.8° |
| C16 | C12 | N02 | 123.4° | 120.1° |
| C12 | C16 | H14 | 120.9° | 120.0° |
| C14 | C15 | C13 | 120.0° | 120.0° |
| C15 | C14 | C11 | 120.1° | 120.0° |
| C14 | C15 | H3 | 120.0° | 120.0° |
| C15 | C14 | H13 | 120.0° | 120.0° |
| C15 | C13 | C10 | 120.1° | 120.0° |
| C15 | C13 | H2 | 119.9° | 120.0° |
| C13 | C15 | H3 | 120.0° | 120.0° |
| C14 | C11 | C05 | 119.9° | 120.0° |
| C14 | C11 | H12 | 120.0° | 120.0° |
| C11 | C14 | H13 | 120.0° | 120.0° |
| O03 | C09 | N02 | 123.2° | 120.0° |
| O03 | C09 | C04 | 121.2° | 120.0° |
| C13 | C10 | C05 | 120.1° | 120.0° |
| C13 | C10 | H1 | 120.0° | 120.0° |
| C10 | C13 | H2 | 120.0° | 120.0° |
| C17 | C12 | N02 | 114.2° | 120.0° |
| C12 | C17 | H4 | 120.4° | 120.0° |
| C12 | N02 | C09 | 122.1° | 120.0° |
| C12 | N02 | H6 | 118.9° | 120.0° |
| C11 | C05 | C10 | 119.8° | 120.0° |
| C11 | C05 | C02 | 120.6° | 120.0° |
| C05 | C11 | H12 | 120.0° | 120.0° |
| N02 | C09 | C04 | 115.4° | 120.0° |
| C09 | N02 | H6 | 119.0° | 120.0° |
| C09 | C04 | C07 | 124.6° | 120.1° |
| C09 | C04 | C03 | 114.1° | 120.1° |
| C10 | C05 | C02 | 119.6° | 120.0° |
| C05 | C10 | H1 | 120.0° | 120.0° |
| C05 | C02 | N01 | 109.9° | 109.5° |
| C05 | C02 | H7 | 109.4° | 109.4° |
| C05 | C02 | H8 | 109.3° | 109.5° |
| C07 | C04 | C03 | 121.1° | 119.7° |
| C04 | C07 | C08 | 118.5° | 119.8° |
| C04 | C07 | H10 | 120.8° | 120.1° |
| C04 | C03 | C01 | 120.5° | 119.9° |
| C04 | C03 | H9 | 119.8° | 120.0° |
| C07 | C08 | C06 | 119.2° | 120.2° |
| C08 | C07 | H10 | 120.7° | 120.1° |
| C07 | C08 | H11 | 120.4° | 119.9° |
| C02 | N01 | S01 | 119.8° | 120.0° |
| C02 | N01 | H5 | 106.8° | 120.0° |
| N01 | C02 | H7 | 109.4° | 109.5° |
| N01 | C02 | H8 | 109.4° | 109.5° |
| C03 | C01 | C06 | 118.6° | 120.2° |
| C03 | C01 | S01 | 119.5° | 119.9° |
| C01 | C03 | H9 | 119.8° | 120.1° |
| C08 | C06 | C01 | 122.0° | 120.2° |
| C08 | C06 | BR1 | 122.8° | 119.9° |
| C06 | C08 | H11 | 120.4° | 120.0° |
| N01 | S01 | C01 | 107.8° | 107.2° |
| N01 | S01 | O02 | 111.5° | 106.4° |
| N01 | S01 | O01 | 111.7° | 106.4° |
| S01 | N01 | H5 | 106.8° | 120.0° |
| C06 | C01 | S01 | 121.9° | 119.9° |
| C01 | C06 | BR1 | 115.2° | 119.9° |
| C01 | S01 | O02 | 110.7° | 106.4° |
| C01 | S01 | O01 | 114.8° | 106.4° |
| O02 | S01 | O01 | 100.2° | 123.2° |
| H7 | C02 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR2 | C20 | C18 | C19 | 180.0° | 179.7° |
| BR2 | C20 | C18 | C16 | 179.6° | 180.0° |
| BR2 | C20 | C19 | C17 | 179.7° | 179.7° |
| BR2 | C20 | C18 | H15 | 0.3° | 0.3° |
| BR2 | C20 | C19 | H16 | 0.3° | 0.3° |
| C20 | C18 | C16 | H15 | 180.0° | 179.7° |
| C18 | C20 | C19 | C17 | 0.3° | 0.6° |
| C20 | C18 | C16 | C12 | 1.0° | 0.0° |
| C20 | C18 | C16 | H14 | 179.0° | 179.9° |
| C18 | C20 | C19 | H16 | 179.7° | 179.9° |
| C19 | C20 | C18 | C16 | 0.3° | 0.3° |
| C20 | C19 | C17 | H16 | 180.0° | 179.5° |
| C20 | C19 | C17 | C12 | 1.0° | 0.6° |
| C20 | C19 | C17 | H4 | 179.0° | 179.7° |
| C19 | C20 | C18 | H15 | 179.7° | 180.0° |
| C18 | C16 | C12 | H14 | 180.0° | 180.0° |
| C18 | C16 | C12 | C17 | 1.8° | 0.0° |
| C18 | C16 | C12 | N02 | 178.7° | 180.0° |
| C19 | C17 | C12 | C16 | 1.8° | 0.3° |
| C19 | C17 | C12 | H4 | 180.0° | 179.7° |
| C19 | C17 | C12 | N02 | 178.9° | 179.7° |
| C16 | C12 | C17 | N02 | 177.1° | 180.0° |
| C16 | C12 | N02 | C09 | 22.4° | 35.3° |
| C16 | C12 | C17 | H4 | 178.2° | 180.0° |
| C16 | C12 | N02 | H6 | 157.6° | 144.7° |
| C12 | C16 | C18 | H15 | 179.1° | 179.7° |
| C14 | C15 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C11 | H13 | 180.0° | 179.7° |
| C14 | C15 | C13 | C10 | 0.1° | 0.1° |
| C15 | C14 | C11 | C05 | 0.3° | 0.5° |
| C14 | C15 | C13 | H2 | 179.9° | 180.0° |
| C15 | C14 | C11 | H12 | 179.7° | 180.0° |
| C13 | C15 | C14 | C11 | 0.2° | 0.3° |
| C15 | C13 | C10 | H2 | 180.0° | 179.9° |
| C15 | C13 | C10 | C05 | 0.0° | 0.1° |
| C15 | C13 | C10 | H1 | 179.9° | 179.8° |
| C13 | C15 | C14 | H13 | 179.8° | 180.0° |
| C14 | C11 | C05 | H12 | 180.0° | 179.5° |
| C14 | C11 | C05 | C10 | 0.2° | 0.5° |
| C14 | C11 | C05 | C02 | 179.8° | 179.5° |
| C11 | C14 | C15 | H3 | 179.8° | 179.7° |
| O03 | C09 | N02 | C12 | 0.5° | 5.2° |
| O03 | C09 | N02 | C04 | 176.8° | 179.9° |
| O03 | C09 | C04 | C07 | 25.2° | 179.9° |
| O03 | C09 | C04 | C03 | 151.6° | 0.1° |
| O03 | C09 | N02 | H6 | 179.5° | 174.8° |
| C13 | C10 | C05 | C11 | 0.1° | 0.2° |
| C13 | C10 | C05 | H1 | 180.0° | 179.8° |
| C13 | C10 | C05 | C02 | 179.9° | 179.8° |
| C10 | C13 | C15 | H3 | 179.9° | 180.0° |
| C17 | C12 | N02 | C09 | 154.7° | 144.7° |
| C17 | C12 | N02 | H6 | 25.3° | 35.4° |
| C17 | C12 | C16 | H14 | 178.2° | 179.9° |
| C12 | C17 | C19 | H16 | 179.0° | 179.9° |
| C12 | N02 | C09 | H6 | 180.0° | 180.0° |
| C12 | N02 | C09 | C04 | 176.3° | 174.9° |
| N02 | C12 | C17 | H4 | 1.1° | 0.0° |
| N02 | C12 | C16 | H14 | 1.3° | 0.0° |
| C11 | C05 | C10 | C02 | 180.0° | 180.0° |
| C11 | C05 | C02 | N01 | 131.9° | 90.0° |
| C11 | C05 | C10 | H1 | 179.9° | 180.0° |
| C11 | C05 | C02 | H7 | 108.0° | 150.0° |
| C11 | C05 | C02 | H8 | 11.8° | 30.0° |
| C05 | C11 | C14 | H13 | 179.8° | 179.7° |
| N02 | C09 | C04 | C07 | 157.9° | 0.0° |
| N02 | C09 | C04 | C03 | 25.3° | 180.0° |
| C09 | C04 | C07 | C03 | 176.7° | 180.0° |
| C09 | C04 | C07 | C08 | 178.1° | 179.7° |
| C09 | C04 | C03 | C01 | 179.1° | 180.0° |
| C04 | C09 | N02 | H6 | 3.7° | 5.1° |
| C09 | C04 | C03 | H9 | 0.9° | 0.0° |
| C09 | C04 | C07 | H10 | 1.9° | 0.0° |
| C10 | C05 | C02 | N01 | 48.1° | 90.0° |
| C05 | C10 | C13 | H2 | 180.0° | 180.0° |
| C10 | C05 | C02 | H7 | 72.0° | 30.0° |
| C10 | C05 | C02 | H8 | 168.2° | 149.9° |
| C10 | C05 | C11 | H12 | 179.8° | 180.0° |
| C05 | C02 | N01 | H7 | 120.1° | 120.0° |
| C05 | C02 | N01 | H8 | 120.0° | 120.1° |
| C05 | C02 | N01 | S01 | 72.8° | 162.9° |
| C02 | C05 | C10 | H1 | 0.1° | 0.1° |
| C05 | C02 | N01 | H5 | 48.7° | 17.1° |
| C05 | C02 | H7 | H8 | 119.8° | 120.0° |
| C02 | C05 | C11 | H12 | 0.2° | 0.0° |
| C04 | C07 | C08 | H10 | 180.0° | 179.7° |
| C07 | C04 | C03 | C01 | 2.1° | 0.0° |
| C04 | C07 | C08 | C06 | 0.3° | 0.5° |
| C07 | C04 | C03 | H9 | 177.9° | 180.0° |
| C04 | C07 | C08 | H11 | 179.7° | 180.0° |
| C03 | C04 | C07 | C08 | 1.4° | 0.3° |
| C04 | C03 | C01 | H9 | 180.0° | 180.0° |
| C04 | C03 | C01 | C06 | 1.8° | 0.0° |
| C04 | C03 | C01 | S01 | 179.8° | 179.7° |
| C03 | C04 | C07 | H10 | 178.6° | 180.0° |
| C07 | C08 | C06 | H11 | 180.0° | 179.5° |
| C07 | C08 | C06 | C01 | 0.1° | 0.5° |
| C07 | C08 | C06 | BR1 | 179.8° | 179.5° |
| C02 | N01 | S01 | H5 | 121.5° | 180.0° |
| C02 | N01 | S01 | C01 | 80.3° | 62.6° |
| C02 | N01 | S01 | O02 | 41.5° | 50.9° |
| C02 | N01 | S01 | O01 | 152.6° | 176.1° |
| N01 | C02 | H7 | H8 | 119.8° | 120.0° |
| C03 | C01 | C06 | C08 | 0.7° | 0.2° |
| C03 | C01 | S01 | N01 | 95.2° | 115.4° |
| C03 | C01 | C06 | S01 | 178.4° | 179.7° |
| C03 | C01 | C06 | BR1 | 179.5° | 179.7° |
| C03 | C01 | S01 | O02 | 27.1° | 1.9° |
| C03 | C01 | S01 | O01 | 139.6° | 131.1° |
| C08 | C06 | C01 | BR1 | 179.7° | 179.9° |
| C08 | C06 | C01 | S01 | 179.1° | 179.9° |
| C06 | C08 | C07 | H10 | 179.7° | 179.8° |
| N01 | S01 | C01 | C06 | 83.2° | 64.3° |
| N01 | S01 | C01 | O02 | 122.2° | 113.5° |
| N01 | S01 | C01 | O01 | 125.3° | 113.5° |
| N01 | S01 | O02 | O01 | 118.3° | 123.0° |
| S01 | N01 | C02 | H7 | 167.1° | 77.2° |
| S01 | N01 | C02 | H8 | 47.2° | 42.8° |
| C06 | C01 | S01 | O02 | 154.6° | 177.9° |
| C06 | C01 | S01 | O01 | 42.1° | 49.2° |
| C06 | C01 | C03 | H9 | 178.2° | 180.0° |
| C01 | C06 | C08 | H11 | 179.9° | 180.0° |
| S01 | C01 | C06 | BR1 | 1.2° | 0.0° |
| C01 | S01 | O02 | O01 | 121.6° | 122.9° |
| C01 | S01 | N01 | H5 | 41.2° | 117.4° |
| S01 | C01 | C03 | H9 | 0.2° | 0.3° |
| BR1 | C06 | C08 | H11 | 0.2° | 0.1° |
| O02 | S01 | N01 | H5 | 162.9° | 129.1° |
| O01 | S01 | N01 | H5 | 85.9° | 3.9° |
| H1 | C10 | C13 | H2 | 0.1° | 0.2° |
| H2 | C13 | C15 | H3 | 0.1° | 0.1° |
| H3 | C15 | C14 | H13 | 0.2° | 0.0° |
| H4 | C17 | C19 | H16 | 1.0° | 0.2° |
| H5 | N01 | C02 | H7 | 71.4° | 102.9° |
| H5 | N01 | C02 | H8 | 168.7° | 137.2° |
| H10 | C07 | C08 | H11 | 0.3° | 0.2° |
| H12 | C11 | C14 | H13 | 0.2° | 0.2° |
| H14 | C16 | C18 | H15 | 1.0° | 0.2° |
