BRW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.46Å | |
| C1 | C3 | doub | 1.40Å | 1.47Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C13 | sing | 1.48Å | 1.46Å | |
| C2 | N24 | doub | 1.31Å | 1.27Å | |
| C3 | N4 | sing | 1.39Å | 1.39Å | |
| C3 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.42Å | |
| N4 | H4 | sing | 0.97Å | 1.02Å | |
| C5 | C7 | doub | 1.38Å | 1.49Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C9 | C11 | doub | 1.38Å | 1.49Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.32Å | |
| C14 | C15 | sing | 1.47Å | 1.48Å | |
| C14 | C18 | sing | 1.48Å | 1.47Å | |
| C15 | N16 | sing | 1.34Å | 1.42Å | |
| C15 | O23 | doub | 1.22Å | 1.23Å | |
| N16 | C17 | sing | 1.39Å | 1.39Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.48Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.47Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.39Å | 1.47Å | Aromatic |
| C20 | BR21 | sing | 1.89Å | 1.88Å | |
| C21 | C22 | doub | 1.38Å | 1.35Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N24 | O39 | sing | 1.42Å | 1.32Å | |
| O39 | H39 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 105.8° | 106.8° |
| C2 | C1 | C11 | 133.5° | 132.9° |
| C1 | C2 | C13 | 107.9° | 105.1° |
| C1 | C2 | N24 | 128.3° | 127.4° |
| C3 | C1 | C11 | 120.7° | 120.3° |
| C1 | C3 | N4 | 108.7° | 109.6° |
| C1 | C3 | C5 | 121.9° | 119.1° |
| C1 | C11 | C9 | 118.2° | 119.8° |
| C1 | C11 | H11 | 120.9° | 120.1° |
| C13 | C2 | N24 | 123.8° | 127.5° |
| C2 | C13 | N4 | 107.1° | 107.5° |
| C2 | C13 | C14 | 132.4° | 126.2° |
| C2 | N24 | O39 | 131.7° | 120.0° |
| N4 | C3 | C5 | 129.4° | 131.3° |
| C3 | N4 | C13 | 110.4° | 111.1° |
| C3 | N4 | H4 | 124.8° | 124.5° |
| C3 | C5 | C7 | 118.2° | 120.1° |
| C3 | C5 | H5 | 120.9° | 120.0° |
| C13 | N4 | H4 | 124.8° | 124.4° |
| N4 | C13 | C14 | 120.5° | 126.3° |
| C7 | C5 | H5 | 120.9° | 119.9° |
| C5 | C7 | C9 | 120.2° | 120.6° |
| C5 | C7 | H7 | 119.9° | 119.7° |
| C9 | C7 | H7 | 119.9° | 119.7° |
| C7 | C9 | C11 | 120.9° | 120.1° |
| C7 | C9 | H9 | 119.5° | 120.0° |
| C11 | C9 | H9 | 119.6° | 119.9° |
| C9 | C11 | H11 | 120.9° | 120.1° |
| C13 | C14 | C15 | 122.7° | 127.4° |
| C13 | C14 | C18 | 134.1° | 127.5° |
| C15 | C14 | C18 | 103.2° | 105.1° |
| C14 | C15 | N16 | 109.3° | 108.0° |
| C14 | C15 | O23 | 126.4° | 126.0° |
| C14 | C18 | C17 | 108.7° | 106.4° |
| C14 | C18 | C22 | 133.2° | 133.3° |
| N16 | C15 | O23 | 124.3° | 126.0° |
| C15 | N16 | C17 | 106.7° | 111.3° |
| C15 | N16 | H16 | 126.7° | 124.3° |
| C17 | N16 | H16 | 126.7° | 124.3° |
| N16 | C17 | C18 | 112.0° | 109.2° |
| N16 | C17 | C19 | 125.9° | 131.7° |
| C18 | C17 | C19 | 122.1° | 119.1° |
| C17 | C18 | C22 | 117.9° | 120.4° |
| C17 | C19 | C20 | 118.5° | 120.1° |
| C17 | C19 | H19 | 120.8° | 119.9° |
| C18 | C22 | C21 | 120.4° | 119.7° |
| C18 | C22 | H22 | 119.8° | 120.1° |
| C20 | C19 | H19 | 120.8° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.7° |
| C19 | C20 | BR21 | 121.8° | 119.7° |
| C21 | C20 | BR21 | 118.6° | 119.7° |
| C20 | C21 | C22 | 121.5° | 120.1° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| C22 | C21 | H21 | 119.2° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.1° |
| N24 | O39 | H39 | 131.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C11 | 178.5° | 179.3° |
| C1 | C2 | C13 | N24 | 179.1° | 179.7° |
| C2 | C1 | C3 | N4 | 1.2° | 0.3° |
| C2 | C1 | C3 | C5 | 179.1° | 179.8° |
| C1 | C2 | C13 | N4 | 1.0° | 0.2° |
| C2 | C1 | C11 | C9 | 178.1° | 179.6° |
| C2 | C1 | C11 | H11 | 1.9° | 0.7° |
| C1 | C2 | C13 | C14 | 176.8° | 179.8° |
| C1 | C2 | N24 | O39 | 0.0° | 0.3° |
| C3 | C1 | C2 | C13 | 0.1° | 0.3° |
| C3 | C1 | C2 | N24 | 179.1° | 179.9° |
| C1 | C3 | N4 | C5 | 179.7° | 179.8° |
| C1 | C3 | N4 | C13 | 1.8° | 0.2° |
| C1 | C3 | N4 | H4 | 178.1° | 179.8° |
| C1 | C3 | C5 | C7 | 1.0° | 0.2° |
| C1 | C3 | C5 | H5 | 179.0° | 179.7° |
| C3 | C1 | C11 | C9 | 0.1° | 0.5° |
| C3 | C1 | C11 | H11 | 179.9° | 179.8° |
| C11 | C1 | C2 | C13 | 178.3° | 179.5° |
| C11 | C1 | C2 | N24 | 2.7° | 0.8° |
| C11 | C1 | C3 | N4 | 179.6° | 179.6° |
| C11 | C1 | C3 | C5 | 0.7° | 0.5° |
| C1 | C11 | C9 | C7 | 0.0° | 0.3° |
| C1 | C11 | C9 | H11 | 180.0° | 179.7° |
| C1 | C11 | C9 | H9 | 179.9° | 179.7° |
| C2 | C13 | N4 | C3 | 1.8° | 0.0° |
| C2 | C13 | N4 | C14 | 178.1° | 180.0° |
| C2 | C13 | N4 | H4 | 178.2° | 180.0° |
| C2 | C13 | C14 | C15 | 176.9° | 168.4° |
| C2 | C13 | C14 | C18 | 4.5° | 11.9° |
| C13 | C2 | N24 | O39 | 178.9° | 180.0° |
| N24 | C2 | C13 | N4 | 178.1° | 180.0° |
| N24 | C2 | C13 | C14 | 4.1° | 0.1° |
| C2 | N24 | O39 | H39 | 180.0° | 180.0° |
| C3 | N4 | C13 | H4 | 180.0° | 180.0° |
| N4 | C3 | C5 | C7 | 179.4° | 179.9° |
| N4 | C3 | C5 | H5 | 0.7° | 0.1° |
| C3 | N4 | C13 | C14 | 176.3° | 180.0° |
| C5 | C3 | N4 | C13 | 178.5° | 180.0° |
| C5 | C3 | N4 | H4 | 1.6° | 0.0° |
| C3 | C5 | C7 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | C9 | 0.9° | 0.0° |
| C3 | C5 | C7 | H7 | 179.2° | 179.9° |
| N4 | C13 | C14 | C15 | 5.6° | 11.6° |
| N4 | C13 | C14 | C18 | 173.0° | 168.0° |
| H4 | N4 | C13 | C14 | 3.7° | 0.0° |
| C5 | C7 | C9 | H7 | 180.0° | 179.9° |
| C5 | C7 | C9 | C11 | 0.4° | 0.0° |
| C5 | C7 | C9 | H9 | 179.6° | 180.0° |
| H5 | C5 | C7 | C9 | 179.1° | 180.0° |
| H5 | C5 | C7 | H7 | 0.9° | 0.0° |
| C7 | C9 | C11 | H9 | 180.0° | 180.0° |
| C7 | C9 | C11 | H11 | 180.0° | 180.0° |
| H7 | C7 | C9 | C11 | 179.6° | 180.0° |
| H7 | C7 | C9 | H9 | 0.4° | 0.1° |
| H9 | C9 | C11 | H11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C18 | 179.0° | 179.7° |
| C13 | C14 | C15 | N16 | 178.7° | 180.0° |
| C13 | C14 | C15 | O23 | 1.1° | 0.1° |
| C13 | C14 | C18 | C17 | 176.6° | 179.9° |
| C13 | C14 | C18 | C22 | 1.9° | 0.8° |
| C14 | C15 | N16 | O23 | 179.8° | 179.9° |
| C14 | C15 | N16 | C17 | 1.7° | 0.0° |
| C14 | C15 | N16 | H16 | 178.3° | 180.0° |
| C15 | C14 | C18 | C17 | 2.3° | 0.4° |
| C15 | C14 | C18 | C22 | 176.9° | 179.5° |
| C18 | C14 | C15 | N16 | 0.3° | 0.3° |
| C18 | C14 | C15 | O23 | 179.9° | 179.7° |
| C14 | C18 | C17 | N16 | 3.5° | 0.4° |
| C14 | C18 | C17 | C22 | 175.6° | 179.2° |
| C14 | C18 | C17 | C19 | 176.7° | 179.8° |
| C14 | C18 | C22 | C21 | 175.3° | 179.6° |
| C14 | C18 | C22 | H22 | 4.7° | 0.7° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 3.3° | 0.3° |
| C15 | N16 | C17 | C19 | 176.9° | 180.0° |
| O23 | C15 | N16 | C17 | 178.1° | 179.9° |
| O23 | C15 | N16 | H16 | 1.9° | 0.1° |
| N16 | C17 | C18 | C19 | 179.8° | 179.7° |
| N16 | C17 | C18 | C22 | 179.1° | 179.7° |
| N16 | C17 | C19 | C20 | 178.3° | 180.0° |
| N16 | C17 | C19 | H19 | 1.6° | 0.0° |
| H16 | N16 | C17 | C18 | 176.8° | 179.7° |
| H16 | N16 | C17 | C19 | 3.0° | 0.0° |
| C18 | C17 | C19 | C20 | 1.9° | 0.3° |
| C18 | C17 | C19 | H19 | 178.1° | 179.7° |
| C17 | C18 | C22 | C21 | 1.0° | 0.6° |
| C17 | C18 | C22 | H22 | 179.0° | 179.7° |
| C19 | C17 | C18 | C22 | 1.1° | 0.6° |
| C17 | C19 | C20 | H19 | 180.0° | 180.0° |
| C17 | C19 | C20 | C21 | 2.6° | 0.0° |
| C17 | C19 | C20 | BR21 | 176.2° | 180.0° |
| C18 | C22 | C21 | C20 | 1.8° | 0.3° |
| C18 | C22 | C21 | H22 | 180.0° | 179.8° |
| C18 | C22 | C21 | H21 | 178.2° | 179.7° |
| C19 | C20 | C21 | BR21 | 178.8° | 180.0° |
| C19 | C20 | C21 | C22 | 2.6° | 0.0° |
| C19 | C20 | C21 | H21 | 177.4° | 180.0° |
| H19 | C19 | C20 | C21 | 177.5° | 179.9° |
| H19 | C19 | C20 | BR21 | 3.8° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 178.2° | 180.0° |
| BR21 | C20 | C21 | C22 | 176.2° | 180.0° |
| BR21 | C20 | C21 | H21 | 3.8° | 0.0° |
| H21 | C21 | C22 | H22 | 1.8° | 0.0° |
