BRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C23 | sing | 1.48Å | 1.49Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.51Å | |
| C4 | C6 | sing | 1.46Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | O1 | doub | 1.21Å | 1.20Å | |
| C5 | O2 | sing | 1.35Å | 1.35Å | |
| C23 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.42Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C9 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.24Å | |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.48Å | 1.54Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | H201 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 121.4° | 109.5° |
| C2 | C1 | H12 | 107.9° | 109.5° |
| C2 | C1 | H13 | 107.9° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.2° |
| C1 | C2 | C4 | 119.7° | 120.3° |
| H11 | C1 | H12 | 108.0° | 109.5° |
| H11 | C1 | H13 | 108.0° | 109.4° |
| H12 | C1 | H13 | 102.0° | 109.5° |
| C3 | C2 | C4 | 118.8° | 119.4° |
| C2 | C3 | N1 | 120.3° | 122.2° |
| C2 | C3 | C23 | 125.8° | 118.9° |
| C2 | C4 | C5 | 119.0° | 121.3° |
| C2 | C4 | C6 | 120.5° | 117.3° |
| N1 | C3 | C23 | 113.9° | 118.9° |
| C3 | N1 | C7 | 121.0° | 122.4° |
| C3 | C23 | C8 | 118.6° | 120.0° |
| C3 | C23 | C9 | 120.3° | 120.0° |
| C5 | C4 | C6 | 120.4° | 121.3° |
| C4 | C5 | O1 | 124.7° | 120.0° |
| C4 | C5 | O2 | 115.7° | 120.0° |
| C4 | C6 | C7 | 117.8° | 118.6° |
| C4 | C6 | C10 | 123.9° | 121.5° |
| N1 | C7 | C6 | 121.3° | 120.0° |
| N1 | C7 | C11 | 118.4° | 121.0° |
| O1 | C5 | O2 | 119.6° | 120.0° |
| C5 | O2 | HO2 | 115.7° | 120.0° |
| C8 | C23 | C9 | 121.0° | 120.0° |
| C23 | C8 | C12 | 116.8° | 120.0° |
| C23 | C8 | H81 | 122.3° | 120.0° |
| C23 | C9 | C13 | 121.5° | 120.0° |
| C23 | C9 | H91 | 118.9° | 120.1° |
| C7 | C6 | C10 | 118.2° | 119.9° |
| C6 | C7 | C11 | 120.2° | 119.0° |
| C6 | C10 | C14 | 121.4° | 119.6° |
| C6 | C10 | H101 | 119.6° | 120.3° |
| C7 | C11 | C15 | 121.2° | 119.7° |
| C7 | C11 | H111 | 119.7° | 120.2° |
| C12 | C8 | H81 | 120.9° | 120.0° |
| C8 | C12 | C16 | 123.6° | 120.1° |
| C8 | C12 | H121 | 117.8° | 120.0° |
| C13 | C9 | H91 | 119.6° | 120.0° |
| C9 | C13 | C16 | 118.6° | 120.0° |
| C9 | C13 | H131 | 120.0° | 120.0° |
| C14 | C10 | H101 | 119.0° | 120.1° |
| C10 | C14 | C15 | 120.3° | 120.8° |
| C10 | C14 | F1 | 120.5° | 119.6° |
| C15 | C11 | H111 | 119.1° | 120.1° |
| C11 | C15 | C14 | 118.6° | 121.1° |
| C11 | C15 | H151 | 120.7° | 119.5° |
| C16 | C12 | H121 | 118.5° | 120.0° |
| C12 | C16 | C13 | 118.4° | 120.0° |
| C12 | C16 | C17 | 120.9° | 120.0° |
| C16 | C13 | H131 | 121.4° | 120.0° |
| C13 | C16 | C17 | 120.4° | 120.0° |
| C15 | C14 | F1 | 119.1° | 119.6° |
| C14 | C15 | H151 | 120.8° | 119.5° |
| C16 | C17 | C18 | 118.2° | 120.1° |
| C16 | C17 | C19 | 122.3° | 120.2° |
| C18 | C17 | C19 | 118.9° | 119.7° |
| C17 | C18 | C20 | 121.0° | 119.9° |
| C17 | C18 | H181 | 120.2° | 120.1° |
| C17 | C19 | C22 | 119.2° | 119.9° |
| C17 | C19 | H191 | 120.5° | 120.0° |
| C20 | C18 | H181 | 118.8° | 120.0° |
| C18 | C20 | C21 | 119.4° | 120.1° |
| C18 | C20 | H201 | 120.4° | 119.9° |
| C22 | C19 | H191 | 120.4° | 120.1° |
| C19 | C22 | C21 | 121.5° | 120.1° |
| C19 | C22 | H221 | 119.5° | 119.9° |
| C21 | C20 | H201 | 120.2° | 119.9° |
| C20 | C21 | C22 | 119.8° | 120.3° |
| C20 | C21 | H211 | 120.2° | 119.9° |
| C22 | C21 | H211 | 120.0° | 119.8° |
| C21 | C22 | H221 | 118.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.2° | 120.1° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 113.5° | 120.1° |
| C1 | C2 | C3 | C4 | 178.6° | 179.6° |
| C1 | C2 | C3 | N1 | 177.7° | 180.0° |
| C1 | C2 | C3 | C23 | 1.6° | 0.1° |
| C1 | C2 | C4 | C5 | 2.4° | 0.0° |
| C1 | C2 | C4 | C6 | 178.8° | 179.8° |
| H11 | C1 | H12 | H13 | 113.7° | 119.9° |
| H11 | C1 | C2 | C3 | 180.0° | 30.0° |
| H11 | C1 | C2 | C4 | 1.4° | 149.7° |
| H12 | C1 | C2 | C3 | 54.7° | 90.1° |
| H12 | C1 | C2 | C4 | 123.9° | 90.3° |
| H13 | C1 | C2 | C3 | 54.7° | 149.9° |
| H13 | C1 | C2 | C4 | 126.7° | 29.8° |
| C2 | C3 | N1 | C23 | 176.5° | 179.9° |
| C3 | C2 | C4 | C5 | 178.9° | 179.7° |
| C3 | C2 | C4 | C6 | 0.2° | 0.5° |
| C2 | C3 | N1 | C7 | 5.3° | 0.1° |
| C2 | C3 | C23 | C8 | 47.4° | 140.4° |
| C2 | C3 | C23 | C9 | 136.8° | 40.0° |
| C4 | C2 | C3 | N1 | 3.7° | 0.4° |
| C4 | C2 | C3 | C23 | 179.7° | 179.7° |
| C2 | C4 | C5 | C6 | 178.8° | 179.8° |
| C2 | C4 | C5 | O1 | 106.3° | 90.2° |
| C2 | C4 | C5 | O2 | 73.7° | 89.8° |
| C2 | C4 | C6 | C7 | 1.7° | 0.4° |
| C2 | C4 | C6 | C10 | 175.2° | 179.7° |
| N1 | C3 | C23 | C8 | 128.9° | 39.7° |
| N1 | C3 | C23 | C9 | 46.9° | 139.9° |
| C3 | N1 | C7 | C6 | 3.4° | 0.0° |
| C3 | N1 | C7 | C11 | 173.9° | 179.9° |
| C23 | C3 | N1 | C7 | 178.2° | 180.0° |
| C3 | C23 | C8 | C9 | 175.8° | 179.6° |
| C3 | C23 | C8 | C12 | 176.3° | 180.0° |
| C3 | C23 | C8 | H81 | 3.7° | 0.1° |
| C3 | C23 | C9 | C13 | 175.8° | 179.7° |
| C3 | C23 | C9 | H91 | 4.2° | 0.3° |
| C4 | C5 | O1 | O2 | 180.0° | 180.0° |
| C5 | C4 | C6 | C7 | 177.0° | 179.8° |
| C5 | C4 | C6 | C10 | 6.1° | 0.1° |
| C4 | C5 | O2 | HO2 | 179.9° | 180.0° |
| C4 | C6 | C7 | N1 | 0.2° | 0.1° |
| C6 | C4 | C5 | O1 | 74.9° | 90.0° |
| C6 | C4 | C5 | O2 | 105.1° | 90.0° |
| C4 | C6 | C7 | C10 | 177.1° | 179.8° |
| C4 | C6 | C7 | C11 | 177.4° | 179.8° |
| C4 | C6 | C10 | C14 | 177.1° | 179.8° |
| C4 | C6 | C10 | H101 | 2.9° | 0.3° |
| N1 | C7 | C6 | C11 | 177.3° | 179.9° |
| N1 | C7 | C6 | C10 | 176.9° | 180.0° |
| N1 | C7 | C11 | C15 | 177.8° | 179.9° |
| N1 | C7 | C11 | H111 | 2.2° | 0.1° |
| O1 | C5 | O2 | HO2 | 0.1° | 0.0° |
| C23 | C8 | C12 | H81 | 180.0° | 179.9° |
| C8 | C23 | C9 | C13 | 0.1° | 0.6° |
| C8 | C23 | C9 | H91 | 179.9° | 179.9° |
| C23 | C8 | C12 | C16 | 0.5° | 0.0° |
| C23 | C8 | C12 | H121 | 179.4° | 179.9° |
| C9 | C23 | C8 | C12 | 0.5° | 0.4° |
| C9 | C23 | C8 | H81 | 179.5° | 179.8° |
| C23 | C9 | C13 | H91 | 180.0° | 179.4° |
| C23 | C9 | C13 | C16 | 1.3° | 0.5° |
| C23 | C9 | C13 | H131 | 178.7° | 179.7° |
| C7 | C6 | C10 | C14 | 0.2° | 0.0° |
| C7 | C6 | C10 | H101 | 179.8° | 179.9° |
| C6 | C7 | C11 | C15 | 0.5° | 0.0° |
| C6 | C7 | C11 | H111 | 179.6° | 180.0° |
| C10 | C6 | C7 | C11 | 0.4° | 0.1° |
| C6 | C10 | C14 | H101 | 180.0° | 180.0° |
| C6 | C10 | C14 | C15 | 0.7° | 0.0° |
| C6 | C10 | C14 | F1 | 176.6° | 180.0° |
| C7 | C11 | C15 | H111 | 180.0° | 179.9° |
| C7 | C11 | C15 | C14 | 1.4° | 0.0° |
| C7 | C11 | C15 | H151 | 178.6° | 179.9° |
| C8 | C12 | C16 | H121 | 180.0° | 180.0° |
| C8 | C12 | C16 | C13 | 1.9° | 0.1° |
| C8 | C12 | C16 | C17 | 175.6° | 180.0° |
| H81 | C8 | C12 | C16 | 179.5° | 179.9° |
| H81 | C8 | C12 | H121 | 0.5° | 0.1° |
| C9 | C13 | C16 | C12 | 2.2° | 0.2° |
| C9 | C13 | C16 | H131 | 180.0° | 179.8° |
| C9 | C13 | C16 | C17 | 176.0° | 179.7° |
| H91 | C9 | C13 | C16 | 178.7° | 180.0° |
| H91 | C9 | C13 | H131 | 1.3° | 0.3° |
| C10 | C14 | C15 | C11 | 1.5° | 0.1° |
| C10 | C14 | C15 | F1 | 177.4° | 180.0° |
| C10 | C14 | C15 | H151 | 178.5° | 180.0° |
| H101 | C10 | C14 | C15 | 179.3° | 180.0° |
| H101 | C10 | C14 | F1 | 3.3° | 0.0° |
| C11 | C15 | C14 | H151 | 180.0° | 179.9° |
| C11 | C15 | C14 | F1 | 175.9° | 180.0° |
| H111 | C11 | C15 | C14 | 178.6° | 179.9° |
| H111 | C11 | C15 | H151 | 1.4° | 0.0° |
| C12 | C16 | C13 | C17 | 173.8° | 179.9° |
| C12 | C16 | C13 | H131 | 177.8° | 180.0° |
| C12 | C16 | C17 | C18 | 121.1° | 140.2° |
| C12 | C16 | C17 | C19 | 49.7° | 40.1° |
| H121 | C12 | C16 | C13 | 178.1° | 180.0° |
| H121 | C12 | C16 | C17 | 4.4° | 0.1° |
| C13 | C16 | C17 | C18 | 52.5° | 39.7° |
| C13 | C16 | C17 | C19 | 136.7° | 140.0° |
| H131 | C13 | C16 | C17 | 4.0° | 0.1° |
| F1 | C14 | C15 | H151 | 4.1° | 0.0° |
| C16 | C17 | C18 | C19 | 171.1° | 179.7° |
| C16 | C17 | C18 | C20 | 176.2° | 180.0° |
| C16 | C17 | C18 | H181 | 3.8° | 0.0° |
| C16 | C17 | C19 | C22 | 176.1° | 179.7° |
| C16 | C17 | C19 | H191 | 3.9° | 0.4° |
| C17 | C18 | C20 | H181 | 180.0° | 179.9° |
| C18 | C17 | C19 | C22 | 5.4° | 0.6° |
| C18 | C17 | C19 | H191 | 174.6° | 179.9° |
| C17 | C18 | C20 | C21 | 3.4° | 0.0° |
| C17 | C18 | C20 | H201 | 176.6° | 180.0° |
| C19 | C17 | C18 | C20 | 5.1° | 0.3° |
| C19 | C17 | C18 | H181 | 174.9° | 179.7° |
| C17 | C19 | C22 | H191 | 180.0° | 179.4° |
| C17 | C19 | C22 | C21 | 4.2° | 0.6° |
| C17 | C19 | C22 | H221 | 175.8° | 179.7° |
| C18 | C20 | C21 | H201 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 2.0° | 0.0° |
| C18 | C20 | C21 | H211 | 178.0° | 180.0° |
| H181 | C18 | C20 | C21 | 176.6° | 180.0° |
| H181 | C18 | C20 | H201 | 3.4° | 0.1° |
| C19 | C22 | C21 | C20 | 2.5° | 0.3° |
| C19 | C22 | C21 | H221 | 180.0° | 179.7° |
| C19 | C22 | C21 | H211 | 177.6° | 179.7° |
| H191 | C19 | C22 | C21 | 175.8° | 180.0° |
| H191 | C19 | C22 | H221 | 4.2° | 0.3° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | H221 | 177.5° | 180.0° |
| H201 | C20 | C21 | C22 | 178.0° | 180.0° |
| H201 | C20 | C21 | H211 | 2.0° | 0.0° |
| H211 | C21 | C22 | H221 | 2.4° | 0.0° |
