BRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C13 | sing | 1.48Å | 1.53Å | |
| C2 | O1 | doub | 1.22Å | 1.21Å | |
| C3 | N4 | sing | 1.39Å | 1.40Å | |
| C3 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| N4 | C13 | sing | 1.38Å | 1.41Å | |
| N4 | H4 | sing | 0.97Å | 1.02Å | |
| C5 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C9 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.31Å | |
| C14 | C15 | sing | 1.48Å | 1.48Å | |
| C14 | C18 | sing | 1.48Å | 1.51Å | |
| C15 | N16 | sing | 1.34Å | 1.38Å | |
| C15 | O23 | doub | 1.22Å | 1.25Å | |
| N16 | C17 | sing | 1.39Å | 1.41Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.35Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | BR1 | sing | 1.89Å | 1.84Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 106.4° | 107.0° |
| C2 | C1 | C11 | 130.3° | 132.7° |
| C1 | C2 | C13 | 105.5° | 105.2° |
| C1 | C2 | O1 | 128.0° | 127.4° |
| C3 | C1 | C11 | 123.3° | 120.3° |
| C1 | C3 | N4 | 112.7° | 109.6° |
| C1 | C3 | C5 | 121.5° | 119.0° |
| C1 | C11 | C9 | 116.4° | 119.7° |
| C1 | C11 | H11 | 121.8° | 120.2° |
| C13 | C2 | O1 | 126.6° | 127.4° |
| C2 | C13 | N4 | 106.6° | 107.3° |
| C2 | C13 | C14 | 130.3° | 126.4° |
| N4 | C3 | C5 | 125.8° | 131.4° |
| C3 | N4 | C13 | 108.8° | 110.9° |
| C3 | N4 | H4 | 125.6° | 124.5° |
| C3 | C5 | C7 | 115.7° | 120.2° |
| C3 | C5 | H5 | 122.2° | 119.9° |
| C13 | N4 | H4 | 125.6° | 124.6° |
| N4 | C13 | C14 | 123.1° | 126.3° |
| C7 | C5 | H5 | 122.2° | 119.8° |
| C5 | C7 | C9 | 121.5° | 120.7° |
| C5 | C7 | H7 | 119.3° | 119.7° |
| C9 | C7 | H7 | 119.2° | 119.6° |
| C7 | C9 | C11 | 121.6° | 120.1° |
| C7 | C9 | H9 | 119.2° | 120.0° |
| C11 | C9 | H9 | 119.2° | 119.9° |
| C9 | C11 | H11 | 121.8° | 120.1° |
| C13 | C14 | C15 | 122.6° | 127.5° |
| C13 | C14 | C18 | 132.2° | 127.5° |
| C15 | C14 | C18 | 105.2° | 105.0° |
| C14 | C15 | N16 | 107.8° | 107.9° |
| C14 | C15 | O23 | 126.2° | 126.1° |
| C14 | C18 | C17 | 105.9° | 106.5° |
| C14 | C18 | C22 | 134.6° | 133.2° |
| N16 | C15 | O23 | 124.7° | 126.0° |
| C15 | N16 | C17 | 110.3° | 111.3° |
| C15 | N16 | H16 | 124.8° | 124.4° |
| C17 | N16 | H16 | 124.9° | 124.3° |
| N16 | C17 | C18 | 110.2° | 109.3° |
| N16 | C17 | C19 | 125.9° | 131.6° |
| C18 | C17 | C19 | 123.7° | 119.0° |
| C17 | C18 | C22 | 119.5° | 120.3° |
| C17 | C19 | C20 | 118.0° | 120.2° |
| C17 | C19 | H19 | 121.0° | 119.9° |
| C18 | C22 | C21 | 116.8° | 119.7° |
| C18 | C22 | H22 | 121.6° | 120.1° |
| C20 | C19 | H19 | 121.0° | 119.9° |
| C19 | C20 | C21 | 120.0° | 120.6° |
| C19 | C20 | H20 | 120.0° | 119.7° |
| C21 | C20 | H20 | 120.0° | 119.7° |
| C20 | C21 | C22 | 121.9° | 120.1° |
| C20 | C21 | BR1 | 119.0° | 119.9° |
| C22 | C21 | BR1 | 119.0° | 119.9° |
| C21 | C22 | H22 | 121.6° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C11 | 178.9° | 179.8° |
| C1 | C2 | C13 | O1 | 179.3° | 179.9° |
| C2 | C1 | C3 | N4 | 0.5° | 0.2° |
| C2 | C1 | C3 | C5 | 179.9° | 179.7° |
| C1 | C2 | C13 | N4 | 0.2° | 0.3° |
| C2 | C1 | C11 | C9 | 180.0° | 179.7° |
| C2 | C1 | C11 | H11 | 0.0° | 0.3° |
| C1 | C2 | C13 | C14 | 179.5° | 179.9° |
| C3 | C1 | C2 | C13 | 0.2° | 0.3° |
| C3 | C1 | C2 | O1 | 179.1° | 179.7° |
| C1 | C3 | N4 | C5 | 179.4° | 179.9° |
| C1 | C3 | N4 | C13 | 0.7° | 0.0° |
| C1 | C3 | N4 | H4 | 179.3° | 180.0° |
| C1 | C3 | C5 | C7 | 0.8° | 0.1° |
| C1 | C3 | C5 | H5 | 179.2° | 180.0° |
| C3 | C1 | C11 | C9 | 1.4° | 0.0° |
| C3 | C1 | C11 | H11 | 178.6° | 179.9° |
| C11 | C1 | C2 | C13 | 178.6° | 179.9° |
| C11 | C1 | C2 | O1 | 2.1° | 0.0° |
| C11 | C1 | C3 | N4 | 178.4° | 180.0° |
| C11 | C1 | C3 | C5 | 1.0° | 0.1° |
| C1 | C11 | C9 | C7 | 1.5° | 0.0° |
| C1 | C11 | C9 | H11 | 180.0° | 180.0° |
| C1 | C11 | C9 | H9 | 178.4° | 179.9° |
| C2 | C13 | N4 | C3 | 0.5° | 0.2° |
| C2 | C13 | N4 | C14 | 179.3° | 179.8° |
| C2 | C13 | N4 | H4 | 179.5° | 179.8° |
| C2 | C13 | C14 | C15 | 176.6° | 171.2° |
| C2 | C13 | C14 | C18 | 1.3° | 8.8° |
| O1 | C2 | C13 | N4 | 179.5° | 179.7° |
| O1 | C2 | C13 | C14 | 1.2° | 0.0° |
| C3 | N4 | C13 | H4 | 180.0° | 180.0° |
| N4 | C3 | C5 | C7 | 178.5° | 180.0° |
| N4 | C3 | C5 | H5 | 1.5° | 0.1° |
| C3 | N4 | C13 | C14 | 179.8° | 180.0° |
| C5 | C3 | N4 | C13 | 179.9° | 179.9° |
| C5 | C3 | N4 | H4 | 0.0° | 0.0° |
| C3 | C5 | C7 | H5 | 180.0° | 179.9° |
| C3 | C5 | C7 | C9 | 1.0° | 0.1° |
| C3 | C5 | C7 | H7 | 179.0° | 180.0° |
| N4 | C13 | C14 | C15 | 2.6° | 9.0° |
| N4 | C13 | C14 | C18 | 179.6° | 170.9° |
| H4 | N4 | C13 | C14 | 0.2° | 0.0° |
| C5 | C7 | C9 | H7 | 180.0° | 179.9° |
| C5 | C7 | C9 | C11 | 1.4° | 0.0° |
| C5 | C7 | C9 | H9 | 178.6° | 180.0° |
| H5 | C5 | C7 | C9 | 179.0° | 180.0° |
| H5 | C5 | C7 | H7 | 1.0° | 0.1° |
| C7 | C9 | C11 | H9 | 180.0° | 179.9° |
| C7 | C9 | C11 | H11 | 178.5° | 179.9° |
| H7 | C7 | C9 | C11 | 178.6° | 180.0° |
| H7 | C7 | C9 | H9 | 1.4° | 0.1° |
| H9 | C9 | C11 | H11 | 1.6° | 0.0° |
| C13 | C14 | C15 | C18 | 178.3° | 180.0° |
| C13 | C14 | C15 | N16 | 175.1° | 180.0° |
| C13 | C14 | C15 | O23 | 8.0° | 0.0° |
| C13 | C14 | C18 | C17 | 179.3° | 180.0° |
| C13 | C14 | C18 | C22 | 0.9° | 0.1° |
| C14 | C15 | N16 | O23 | 167.4° | 180.0° |
| C14 | C15 | N16 | C17 | 8.2° | 0.1° |
| C14 | C15 | N16 | H16 | 171.9° | 180.0° |
| C15 | C14 | C18 | C17 | 2.6° | 0.0° |
| C15 | C14 | C18 | C22 | 177.3° | 179.8° |
| C18 | C14 | C15 | N16 | 6.5° | 0.1° |
| C18 | C14 | C15 | O23 | 173.7° | 180.0° |
| C14 | C18 | C17 | N16 | 2.2° | 0.0° |
| C14 | C18 | C17 | C22 | 179.9° | 179.9° |
| C14 | C18 | C17 | C19 | 177.4° | 179.9° |
| C14 | C18 | C22 | C21 | 179.8° | 179.7° |
| C14 | C18 | C22 | H22 | 0.2° | 0.2° |
| C15 | N16 | C17 | H16 | 180.0° | 179.9° |
| C15 | N16 | C17 | C18 | 6.6° | 0.0° |
| C15 | N16 | C17 | C19 | 178.3° | 179.9° |
| O23 | C15 | N16 | C17 | 175.6° | 180.0° |
| O23 | C15 | N16 | H16 | 4.5° | 0.0° |
| N16 | C17 | C18 | C19 | 175.2° | 179.9° |
| N16 | C17 | C18 | C22 | 177.9° | 179.9° |
| N16 | C17 | C19 | C20 | 177.4° | 179.9° |
| N16 | C17 | C19 | H19 | 2.6° | 0.2° |
| H16 | N16 | C17 | C18 | 173.4° | 180.0° |
| H16 | N16 | C17 | C19 | 1.7° | 0.1° |
| C18 | C17 | C19 | C20 | 3.0° | 0.0° |
| C18 | C17 | C19 | H19 | 177.0° | 180.0° |
| C17 | C18 | C22 | C21 | 0.0° | 0.4° |
| C17 | C18 | C22 | H22 | 180.0° | 179.6° |
| C19 | C17 | C18 | C22 | 2.8° | 0.2° |
| C17 | C19 | C20 | H19 | 180.0° | 179.9° |
| C17 | C19 | C20 | C21 | 0.6° | 0.1° |
| C17 | C19 | C20 | H20 | 179.4° | 180.0° |
| C18 | C22 | C21 | C20 | 2.4° | 0.5° |
| C18 | C22 | C21 | H22 | 180.0° | 180.0° |
| C18 | C22 | C21 | BR1 | 178.7° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 2.1° | 0.3° |
| C19 | C20 | C21 | BR1 | 179.0° | 180.0° |
| H19 | C19 | C20 | C21 | 179.4° | 180.0° |
| H19 | C19 | C20 | H20 | 0.6° | 0.1° |
| C20 | C21 | C22 | BR1 | 178.9° | 179.7° |
| C20 | C21 | C22 | H22 | 177.6° | 179.6° |
| H20 | C20 | C21 | C22 | 177.9° | 179.8° |
| H20 | C20 | C21 | BR1 | 1.0° | 0.1° |
| BR1 | C21 | C22 | H22 | 1.3° | 0.1° |
