BR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C14 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O2 | C14 | sing | 1.34Å | 1.38Å | Aromatic |
| O2 | C16 | sing | 1.35Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.48Å | |
| C20 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.43Å | |
| C17 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | C15 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.43Å | |
| C8 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | BR1 | sing | 1.97Å | 62.63Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 109.4° | 109.5° |
| C4 | C3 | C2 | 106.6° | 109.5° |
| C4 | C3 | H12 | 110.2° | 109.5° |
| C4 | C3 | H13 | 110.2° | 109.5° |
| C3 | C4 | H14 | 109.5° | 109.5° |
| C3 | C4 | H15 | 109.5° | 109.5° |
| C4 | C5 | C6 | 104.6° | 109.5° |
| C5 | C4 | H14 | 109.5° | 109.5° |
| C5 | C4 | H15 | 109.5° | 109.5° |
| C4 | C5 | H16 | 110.7° | 109.5° |
| C4 | C5 | H17 | 110.7° | 109.4° |
| C3 | C2 | C1 | 112.1° | 109.4° |
| C3 | C2 | H10 | 108.8° | 109.4° |
| C3 | C2 | H11 | 108.8° | 109.5° |
| C2 | C3 | H12 | 110.2° | 109.5° |
| C2 | C3 | H13 | 110.2° | 109.5° |
| C2 | C1 | C14 | 106.4° | 109.4° |
| C2 | C1 | O1 | 111.7° | 109.4° |
| C2 | C1 | H8 | 108.5° | 109.5° |
| C1 | C2 | H10 | 108.8° | 109.5° |
| C1 | C2 | H11 | 108.8° | 109.5° |
| C5 | C6 | C7 | 104.2° | 109.5° |
| C6 | C5 | H16 | 110.7° | 109.5° |
| C6 | C5 | H17 | 110.7° | 109.5° |
| C5 | C6 | H18 | 110.8° | 109.5° |
| C5 | C6 | H19 | 110.8° | 109.5° |
| C6 | C7 | C8 | 115.3° | 109.5° |
| C7 | C6 | H18 | 110.8° | 109.5° |
| C7 | C6 | H19 | 110.8° | 109.4° |
| C6 | C7 | H20 | 108.0° | 109.5° |
| C6 | C7 | H21 | 108.0° | 109.5° |
| C18 | C19 | C20 | 116.6° | 118.5° |
| C19 | C18 | C17 | 119.1° | 119.0° |
| C19 | C18 | H1 | 120.5° | 120.5° |
| C18 | C19 | H2 | 121.7° | 120.7° |
| C19 | C20 | C21 | 123.4° | 120.2° |
| C19 | C20 | C22 | 121.2° | 119.4° |
| C20 | C19 | H2 | 121.7° | 120.8° |
| C10 | C9 | C8 | 120.3° | 120.0° |
| C9 | C10 | C11 | 121.5° | 120.0° |
| C10 | C9 | H22 | 119.8° | 119.9° |
| C9 | C10 | H23 | 119.3° | 120.0° |
| C9 | C8 | C7 | 125.9° | 120.0° |
| C9 | C8 | C13 | 117.6° | 120.0° |
| C8 | C9 | H22 | 119.8° | 120.1° |
| C18 | C17 | C16 | 120.2° | 119.7° |
| C18 | C17 | N2 | 123.7° | 120.5° |
| C17 | C18 | H1 | 120.4° | 120.5° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C11 | C10 | H23 | 119.3° | 120.0° |
| C10 | C11 | H24 | 120.7° | 119.9° |
| C14 | C1 | O1 | 110.3° | 109.5° |
| C1 | C14 | O2 | 122.4° | 125.5° |
| C1 | C14 | N1 | 126.0° | 125.5° |
| C14 | C1 | H8 | 109.3° | 109.5° |
| O1 | C1 | H8 | 110.4° | 109.5° |
| C1 | O1 | H9 | 109.5° | 114.0° |
| C14 | O2 | C16 | 104.1° | 107.7° |
| O2 | C14 | N1 | 111.5° | 109.0° |
| O2 | C16 | C17 | 123.5° | 126.6° |
| O2 | C16 | C15 | 111.5° | 106.8° |
| C21 | C20 | C22 | 115.3° | 120.3° |
| C20 | C21 | H3 | 109.9° | 109.4° |
| C20 | C21 | H4 | 109.9° | 109.5° |
| C20 | C21 | BR1 | 107.8° | 109.5° |
| C20 | C22 | N2 | 121.9° | 120.9° |
| C20 | C22 | H6 | 119.0° | 119.5° |
| C14 | N1 | C15 | 107.0° | 108.9° |
| C16 | C17 | N2 | 116.0° | 119.7° |
| C17 | C16 | C15 | 124.8° | 126.6° |
| C17 | N2 | C22 | 117.4° | 121.6° |
| C16 | C15 | N1 | 105.8° | 107.5° |
| C16 | C15 | H7 | 127.1° | 126.2° |
| N1 | C15 | H7 | 127.1° | 126.3° |
| C7 | C8 | C13 | 116.5° | 120.0° |
| C8 | C7 | H20 | 108.0° | 109.5° |
| C8 | C7 | H21 | 108.0° | 109.4° |
| C8 | C13 | C12 | 121.9° | 120.0° |
| C8 | C13 | H26 | 119.0° | 120.0° |
| N2 | C22 | H6 | 119.1° | 119.6° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | H24 | 120.6° | 120.0° |
| C11 | C12 | H25 | 120.0° | 120.0° |
| C13 | C12 | H25 | 120.0° | 120.0° |
| C12 | C13 | H26 | 119.0° | 120.0° |
| H3 | C21 | H4 | 109.5° | 109.4° |
| H3 | C21 | BR1 | 109.9° | 109.5° |
| H4 | C21 | BR1 | 109.9° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.6° |
| H12 | C3 | H13 | 109.4° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.4° |
| H16 | C5 | H17 | 109.5° | 109.4° |
| H18 | C6 | H19 | 109.5° | 109.4° |
| H20 | C7 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H14 | 120.0° | 120.0° |
| C3 | C4 | C5 | H15 | 120.0° | 120.0° |
| C4 | C3 | C2 | H12 | 119.6° | 120.0° |
| C4 | C3 | C2 | H13 | 119.6° | 120.0° |
| C4 | C3 | C2 | C1 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 170.5° | NaN° |
| C4 | C3 | C2 | H10 | 58.9° | 60.1° |
| C4 | C3 | C2 | H11 | 60.3° | 60.0° |
| C4 | C3 | H12 | H13 | 121.3° | 120.0° |
| C3 | C4 | H14 | H15 | 120.0° | 120.0° |
| C3 | C4 | C5 | H16 | 51.3° | 60.0° |
| C3 | C4 | C5 | H17 | 70.3° | 60.0° |
| C5 | C4 | C3 | C2 | 83.7° | 180.0° |
| C4 | C5 | C6 | H16 | 119.2° | 120.0° |
| C4 | C5 | C6 | H17 | 119.2° | 120.0° |
| C4 | C5 | C6 | C7 | 165.4° | NaN° |
| C5 | C4 | C3 | H12 | 35.8° | 60.0° |
| C5 | C4 | C3 | H13 | 156.7° | 60.0° |
| C5 | C4 | H14 | H15 | 120.0° | 120.0° |
| C4 | C5 | H16 | H17 | 122.3° | 119.9° |
| C4 | C5 | C6 | H18 | 75.4° | 60.0° |
| C4 | C5 | C6 | H19 | 46.2° | 60.0° |
| C3 | C2 | C1 | H10 | 120.4° | 119.9° |
| C3 | C2 | C1 | H11 | 120.4° | 120.0° |
| C3 | C2 | C1 | C14 | 179.4° | 175.0° |
| C3 | C2 | C1 | O1 | 59.0° | 65.0° |
| C3 | C2 | C1 | H8 | 63.0° | 55.0° |
| C3 | C2 | H10 | H11 | 118.8° | 120.0° |
| C2 | C3 | H12 | H13 | 121.3° | 120.0° |
| C2 | C3 | C4 | H14 | 36.3° | 60.0° |
| C2 | C3 | C4 | H15 | 156.3° | 59.9° |
| C2 | C1 | C14 | O1 | 121.3° | 120.0° |
| C2 | C1 | C14 | H8 | 117.0° | 120.0° |
| C2 | C1 | O1 | H8 | 120.9° | 120.0° |
| C2 | C1 | C14 | O2 | 9.2° | 105.0° |
| C2 | C1 | C14 | N1 | 170.2° | 75.2° |
| C2 | C1 | O1 | H9 | 180.0° | 60.0° |
| C1 | C2 | H10 | H11 | 118.8° | 120.1° |
| C1 | C2 | C3 | H12 | 61.2° | 60.0° |
| C1 | C2 | C3 | H13 | 59.7° | 60.0° |
| C5 | C6 | C7 | H18 | 119.1° | 120.0° |
| C5 | C6 | C7 | H19 | 119.2° | 120.0° |
| C5 | C6 | C7 | C8 | 159.2° | 180.0° |
| C6 | C5 | C4 | H14 | 69.5° | 60.0° |
| C6 | C5 | C4 | H15 | 50.5° | 60.0° |
| C6 | C5 | H16 | H17 | 122.3° | 120.0° |
| C5 | C6 | H18 | H19 | 122.4° | 120.0° |
| C5 | C6 | C7 | H20 | 80.0° | 60.0° |
| C5 | C6 | C7 | H21 | 38.3° | 60.0° |
| C6 | C7 | C8 | C9 | 13.1° | 89.7° |
| C6 | C7 | C8 | H20 | 120.8° | 120.1° |
| C6 | C7 | C8 | H21 | 120.8° | 120.0° |
| C6 | C7 | C8 | C13 | 165.7° | 90.0° |
| C7 | C6 | C5 | H16 | 46.2° | 60.0° |
| C7 | C6 | C5 | H17 | 75.4° | 60.0° |
| C7 | C6 | H18 | H19 | 122.5° | 119.9° |
| C6 | C7 | H20 | H21 | 117.4° | 120.0° |
| C18 | C19 | C20 | H2 | 180.0° | 179.9° |
| C19 | C18 | C17 | H1 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 175.7° | 180.0° |
| C18 | C19 | C20 | C22 | 1.6° | 0.0° |
| C19 | C18 | C17 | C16 | 179.4° | 179.8° |
| C19 | C18 | C17 | N2 | 2.6° | 0.0° |
| C20 | C19 | C18 | C17 | 2.0° | 0.0° |
| C19 | C20 | C21 | C22 | 177.5° | 179.9° |
| C19 | C20 | C22 | N2 | 1.8° | 0.0° |
| C20 | C19 | C18 | H1 | 178.0° | 179.8° |
| C19 | C20 | C21 | H3 | 173.2° | 150.0° |
| C19 | C20 | C21 | H4 | 52.6° | 30.1° |
| C19 | C20 | C22 | H6 | 178.2° | 180.0° |
| C19 | C20 | C21 | BR1 | 67.1° | 90.0° |
| C10 | C9 | C8 | H22 | 180.0° | 180.0° |
| C9 | C10 | C11 | H23 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 177.8° | 180.0° |
| C10 | C9 | C8 | C13 | 1.0° | 0.3° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | H24 | 179.3° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | C13 | 178.7° | 179.7° |
| C9 | C8 | C13 | C12 | 1.7° | 0.5° |
| C9 | C8 | C7 | H20 | 107.7° | 150.2° |
| C9 | C8 | C7 | H21 | 133.9° | 30.3° |
| C8 | C9 | C10 | H23 | 179.8° | 180.0° |
| C9 | C8 | C13 | H26 | 178.2° | 179.7° |
| C18 | C17 | C16 | O2 | 3.4° | 174.7° |
| C18 | C17 | C16 | N2 | 177.0° | 179.8° |
| C18 | C17 | C16 | C15 | 171.6° | 4.9° |
| C18 | C17 | N2 | C22 | 2.6° | 0.0° |
| C17 | C18 | C19 | H2 | 178.0° | 179.9° |
| C10 | C11 | C12 | H24 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C10 | C9 | H22 | 179.8° | 180.0° |
| C10 | C11 | C12 | H25 | 179.9° | 180.0° |
| C14 | C1 | O1 | H8 | 120.9° | 120.0° |
| C1 | C14 | O2 | N1 | 179.4° | 179.8° |
| C1 | C14 | O2 | C16 | 178.5° | 180.0° |
| C1 | C14 | N1 | C15 | 179.8° | 179.8° |
| C14 | C1 | O1 | H9 | 61.9° | 59.9° |
| C14 | C1 | C2 | H10 | 60.2° | 65.0° |
| C14 | C1 | C2 | H11 | 59.0° | 55.1° |
| O1 | C1 | C14 | O2 | 130.5° | 135.0° |
| O1 | C1 | C14 | N1 | 48.8° | 44.7° |
| O1 | C1 | C2 | H10 | 179.4° | 54.9° |
| O1 | C1 | C2 | H11 | 61.4° | 175.0° |
| C14 | O2 | C16 | C17 | 177.5° | 180.0° |
| C14 | O2 | C16 | C15 | 1.9° | 0.3° |
| O2 | C14 | N1 | C15 | 0.4° | 0.0° |
| O2 | C14 | C1 | H8 | 107.9° | 15.0° |
| C16 | O2 | C14 | N1 | 0.9° | 0.2° |
| O2 | C16 | C17 | C15 | 175.0° | 179.6° |
| O2 | C16 | C17 | N2 | 179.6° | 5.1° |
| O2 | C16 | C15 | N1 | 2.2° | 0.3° |
| O2 | C16 | C15 | H7 | 177.8° | 179.8° |
| C21 | C20 | C22 | N2 | 175.8° | 180.0° |
| C21 | C20 | C19 | H2 | 4.2° | 0.1° |
| C20 | C21 | H3 | H4 | 120.8° | 120.0° |
| C20 | C21 | H3 | BR1 | 118.5° | 120.0° |
| C20 | C21 | H4 | BR1 | 118.5° | 120.1° |
| C21 | C20 | C22 | H6 | 4.2° | 0.1° |
| C20 | C22 | N2 | C17 | 2.2° | 0.0° |
| C20 | C22 | N2 | H6 | 180.0° | 180.0° |
| C22 | C20 | C19 | H2 | 178.4° | 180.0° |
| C22 | C20 | C21 | H3 | 4.3° | 30.0° |
| C22 | C20 | C21 | H4 | 124.9° | 150.0° |
| C22 | C20 | C21 | BR1 | 115.4° | 89.9° |
| C14 | N1 | C15 | C16 | 1.5° | 0.1° |
| C14 | N1 | C15 | H7 | 178.5° | 179.9° |
| N1 | C14 | C1 | H8 | 72.8° | 164.7° |
| C17 | C16 | C15 | N1 | 177.7° | 180.0° |
| C16 | C17 | N2 | C22 | 179.5° | 179.7° |
| C16 | C17 | C18 | H1 | 0.6° | 0.0° |
| C17 | C16 | C15 | H7 | 2.3° | 0.1° |
| N2 | C17 | C16 | C15 | 5.4° | 175.3° |
| N2 | C17 | C18 | H1 | 177.4° | 179.8° |
| C17 | N2 | C22 | H6 | 177.8° | 180.0° |
| C16 | C15 | N1 | H7 | 180.0° | 180.0° |
| C7 | C8 | C13 | C12 | 177.1° | 179.8° |
| C8 | C7 | C6 | H18 | 40.0° | 59.9° |
| C8 | C7 | C6 | H19 | 81.7° | 60.0° |
| C8 | C7 | H20 | H21 | 117.3° | 119.9° |
| C7 | C8 | C9 | H22 | 2.2° | 0.0° |
| C7 | C8 | C13 | H26 | 2.9° | 0.0° |
| C8 | C13 | C12 | C11 | 1.3° | 0.5° |
| C8 | C13 | C12 | H26 | 180.0° | 179.8° |
| C13 | C8 | C7 | H20 | 73.5° | 30.1° |
| C13 | C8 | C7 | H21 | 44.8° | 150.0° |
| C13 | C8 | C9 | H22 | 179.0° | 179.7° |
| C8 | C13 | C12 | H25 | 178.7° | 179.8° |
| C11 | C12 | C13 | H25 | 180.0° | 179.8° |
| C12 | C11 | C10 | H23 | 179.3° | 180.0° |
| C11 | C12 | C13 | H26 | 178.7° | 179.7° |
| C13 | C12 | C11 | H24 | 179.9° | 179.8° |
| H1 | C18 | C19 | H2 | 2.0° | 0.3° |
| H3 | C21 | H4 | BR1 | 120.7° | 120.0° |
| H8 | C1 | O1 | H9 | 59.1° | 179.9° |
| H8 | C1 | C2 | H10 | 57.4° | 174.9° |
| H8 | C1 | C2 | H11 | 176.6° | 65.0° |
| H10 | C2 | C3 | H12 | 178.4° | 180.0° |
| H10 | C2 | C3 | H13 | 60.7° | 60.0° |
| H11 | C2 | C3 | H12 | 59.2° | 60.0° |
| H11 | C2 | C3 | H13 | 179.9° | 180.0° |
| H12 | C3 | C4 | H14 | 155.8° | 180.0° |
| H12 | C3 | C4 | H15 | 84.2° | 60.0° |
| H13 | C3 | C4 | H14 | 83.3° | 60.0° |
| H13 | C3 | C4 | H15 | 36.7° | 180.0° |
| H14 | C4 | C5 | H16 | 171.3° | 180.0° |
| H14 | C4 | C5 | H17 | 49.7° | 60.1° |
| H15 | C4 | C5 | H16 | 68.7° | 60.0° |
| H15 | C4 | C5 | H17 | 169.7° | 180.0° |
| H16 | C5 | C6 | H18 | 165.3° | 180.0° |
| H16 | C5 | C6 | H19 | 73.0° | 60.0° |
| H17 | C5 | C6 | H18 | 43.8° | 60.0° |
| H17 | C5 | C6 | H19 | 165.4° | 180.0° |
| H18 | C6 | C7 | H20 | 160.8° | 180.0° |
| H18 | C6 | C7 | H21 | 80.8° | 60.0° |
| H19 | C6 | C7 | H20 | 39.1° | 60.0° |
| H19 | C6 | C7 | H21 | 157.5° | 180.0° |
| H22 | C9 | C10 | H23 | 0.2° | 0.0° |
| H23 | C10 | C11 | H24 | 0.7° | 0.0° |
| H24 | C11 | C12 | H25 | 0.1° | 0.0° |
| H25 | C12 | C13 | H26 | 1.3° | 0.1° |
