7BW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C12 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.43Å | 1.42Å | |
| C14 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C9 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | O8 | sing | 1.36Å | 1.37Å | |
| C15 | N16 | trip | 1.14Å | 1.16Å | |
| C7 | O8 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C20 | C2 | sing | 1.55Å | 1.55Å | |
| C20 | C18 | sing | 1.51Å | 1.50Å | |
| O19 | C18 | doub | 1.21Å | 1.22Å | |
| C2 | C4 | sing | 1.54Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C18 | N5 | sing | 1.34Å | 1.34Å | |
| C4 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C6 | sing | 1.46Å | 1.45Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.08Å | 1.08Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C4 | H27 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F13 | C12 | C11 | 119.6° | 120.0° |
| F13 | C12 | C14 | 118.7° | 120.1° |
| C12 | C11 | C10 | 119.7° | 120.2° |
| C11 | C12 | C14 | 121.7° | 119.9° |
| C12 | C11 | H34 | 120.1° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.3° |
| C11 | C10 | H33 | 120.0° | 119.8° |
| C10 | C11 | H34 | 120.1° | 119.9° |
| C12 | C14 | C15 | 121.6° | 120.2° |
| C12 | C14 | C17 | 118.4° | 119.7° |
| C10 | C9 | C17 | 119.7° | 120.1° |
| C10 | C9 | O8 | 124.8° | 119.9° |
| C9 | C10 | H33 | 119.9° | 119.9° |
| C15 | C14 | C17 | 120.0° | 120.1° |
| C14 | C15 | N16 | 180.0° | 180.0° |
| C14 | C17 | C9 | 120.3° | 119.9° |
| C14 | C17 | H35 | 119.9° | 120.1° |
| C3 | C2 | C20 | 110.8° | 111.0° |
| C3 | C2 | C4 | 110.6° | 111.0° |
| C3 | C2 | C1 | 109.7° | 110.9° |
| C2 | C3 | H24 | 109.5° | 109.5° |
| C2 | C3 | H25 | 109.4° | 109.4° |
| C2 | C3 | H26 | 109.5° | 109.4° |
| C17 | C9 | O8 | 115.5° | 120.0° |
| C9 | C17 | H35 | 119.9° | 120.0° |
| C9 | O8 | C7 | 118.9° | 117.0° |
| O8 | C7 | C6 | 108.7° | 109.5° |
| O8 | C7 | H32 | 109.7° | 109.5° |
| O8 | C7 | H31 | 109.7° | 109.5° |
| C7 | C6 | N5 | 113.0° | 109.5° |
| C7 | C6 | H30 | 108.6° | 109.5° |
| C7 | C6 | H29 | 108.6° | 109.4° |
| C6 | C7 | H32 | 109.7° | 109.5° |
| C6 | C7 | H31 | 109.7° | 109.5° |
| C2 | C20 | C18 | 106.1° | 104.2° |
| C20 | C2 | C4 | 104.2° | 101.7° |
| C20 | C2 | C1 | 110.7° | 111.0° |
| C2 | C20 | H36 | 110.3° | 110.4° |
| C2 | C20 | H37 | 110.3° | 110.5° |
| C20 | C18 | O19 | 125.3° | 124.9° |
| C20 | C18 | N5 | 109.7° | 110.1° |
| C18 | C20 | H36 | 110.3° | 110.5° |
| C18 | C20 | H37 | 110.3° | 110.6° |
| O19 | C18 | N5 | 124.9° | 125.0° |
| C4 | C2 | C1 | 110.8° | 111.0° |
| C2 | C4 | N5 | 105.2° | 105.5° |
| C2 | C4 | H27 | 110.5° | 110.3° |
| C2 | C4 | H28 | 110.5° | 110.2° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C2 | C1 | H23 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C18 | N5 | C4 | 114.4° | 111.3° |
| C18 | N5 | C6 | 123.6° | 124.3° |
| C4 | N5 | C6 | 122.0° | 124.4° |
| N5 | C4 | H27 | 110.5° | 110.3° |
| N5 | C4 | H28 | 110.5° | 110.3° |
| N5 | C6 | H30 | 108.6° | 109.5° |
| N5 | C6 | H29 | 108.6° | 109.5° |
| H22 | C1 | H23 | 109.5° | 109.5° |
| H22 | C1 | H21 | 109.5° | 109.4° |
| H23 | C1 | H21 | 109.5° | 109.4° |
| H24 | C3 | H25 | 109.5° | 109.5° |
| H24 | C3 | H26 | 109.5° | 109.5° |
| H25 | C3 | H26 | 109.5° | 109.5° |
| H30 | C6 | H29 | 109.5° | 109.5° |
| H32 | C7 | H31 | 109.5° | 109.4° |
| H27 | C4 | H28 | 109.5° | 110.2° |
| H36 | C20 | H37 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C12 | C11 | C14 | 179.9° | 180.0° |
| F13 | C12 | C11 | C10 | 180.0° | 180.0° |
| F13 | C12 | C14 | C15 | 0.1° | 0.0° |
| F13 | C12 | C14 | C17 | 180.0° | 180.0° |
| F13 | C12 | C11 | H34 | 0.0° | 0.0° |
| C12 | C11 | C10 | H34 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.1° |
| C11 | C12 | C14 | C15 | 180.0° | 180.0° |
| C11 | C12 | C14 | C17 | 0.1° | 0.1° |
| C12 | C11 | C10 | H33 | 180.0° | 179.8° |
| C10 | C11 | C12 | C14 | 0.1° | 0.1° |
| C11 | C10 | C9 | H33 | 180.0° | 179.7° |
| C11 | C10 | C9 | C17 | 0.0° | 0.0° |
| C11 | C10 | C9 | O8 | 180.0° | 179.7° |
| C12 | C14 | C15 | C17 | 179.9° | 180.0° |
| C12 | C14 | C17 | C9 | 0.1° | 0.0° |
| C12 | C14 | C15 | N16 | 15.0° | 82.2° |
| C14 | C12 | C11 | H34 | 179.9° | 180.0° |
| C12 | C14 | C17 | H35 | 179.9° | 179.9° |
| C10 | C9 | C17 | C14 | 0.0° | 0.0° |
| C10 | C9 | C17 | O8 | 180.0° | 179.8° |
| C10 | C9 | O8 | C7 | 8.6° | 0.0° |
| C9 | C10 | C11 | H34 | 179.9° | 180.0° |
| C10 | C9 | C17 | H35 | 180.0° | 179.9° |
| C15 | C14 | C17 | C9 | 180.0° | 180.0° |
| C15 | C14 | C17 | H35 | 0.0° | 0.1° |
| C14 | C17 | C9 | H35 | 180.0° | 179.9° |
| C14 | C17 | C9 | O8 | 179.9° | 179.8° |
| C17 | C14 | C15 | N16 | 165.1° | 97.8° |
| C3 | C2 | C20 | C4 | 118.9° | 118.1° |
| C3 | C2 | C20 | C1 | 121.9° | 123.8° |
| C3 | C2 | C20 | C18 | 123.5° | 93.4° |
| C3 | C2 | C4 | C1 | 121.8° | 123.8° |
| C3 | C2 | C4 | N5 | 125.0° | 92.7° |
| C3 | C2 | C1 | H22 | 180.0° | 63.8° |
| C3 | C2 | C1 | H23 | 60.0° | 56.2° |
| C3 | C2 | C1 | H21 | 60.0° | 176.2° |
| C2 | C3 | H24 | H25 | 120.0° | 120.0° |
| C2 | C3 | H24 | H26 | 120.0° | 120.0° |
| C2 | C3 | H25 | H26 | 120.0° | 119.9° |
| C3 | C2 | C4 | H27 | 5.6° | 26.4° |
| C3 | C2 | C4 | H28 | 115.7° | 148.3° |
| C3 | C2 | C20 | H36 | 117.0° | 148.0° |
| C3 | C2 | C20 | H37 | 4.1° | 25.4° |
| C17 | C9 | O8 | C7 | 171.3° | 179.7° |
| C17 | C9 | C10 | H33 | 180.0° | 179.7° |
| C9 | O8 | C7 | C6 | 179.6° | 180.0° |
| C9 | O8 | C7 | H32 | 60.5° | 60.0° |
| C9 | O8 | C7 | H31 | 59.8° | 59.9° |
| O8 | C9 | C10 | H33 | 0.0° | 0.0° |
| O8 | C9 | C17 | H35 | 0.1° | 0.3° |
| O8 | C7 | C6 | H32 | 119.9° | 120.0° |
| O8 | C7 | C6 | H31 | 119.8° | 120.0° |
| O8 | C7 | C6 | N5 | 176.2° | 65.0° |
| O8 | C7 | C6 | H30 | 55.6° | 175.0° |
| O8 | C7 | C6 | H29 | 63.3° | 55.0° |
| O8 | C7 | H32 | H31 | 120.4° | 119.9° |
| C7 | C6 | N5 | C18 | 98.5° | 89.9° |
| C7 | C6 | N5 | C4 | 81.1° | 90.0° |
| C7 | C6 | N5 | H30 | 120.5° | 120.0° |
| C7 | C6 | N5 | H29 | 120.5° | 120.0° |
| C7 | C6 | H30 | H29 | 118.4° | 120.0° |
| C6 | C7 | H32 | H31 | 120.4° | 120.0° |
| C2 | C20 | C18 | H36 | 119.5° | 118.6° |
| C2 | C20 | C18 | H37 | 119.5° | 118.7° |
| C2 | C20 | C18 | O19 | 178.5° | 163.8° |
| C20 | C2 | C4 | C1 | 119.1° | 118.1° |
| C2 | C20 | C18 | N5 | 1.6° | 16.2° |
| C20 | C2 | C4 | N5 | 5.9° | 25.4° |
| C20 | C2 | C1 | H22 | 57.4° | 172.4° |
| C20 | C2 | C1 | H23 | 177.4° | 67.6° |
| C20 | C2 | C1 | H21 | 62.6° | 52.4° |
| C20 | C2 | C3 | H24 | 180.0° | 52.4° |
| C20 | C2 | C3 | H25 | 60.0° | 67.6° |
| C20 | C2 | C3 | H26 | 60.0° | 172.4° |
| C20 | C2 | C4 | H27 | 113.4° | 144.4° |
| C20 | C2 | C4 | H28 | 125.2° | 93.6° |
| C2 | C20 | H36 | H37 | 121.5° | 122.6° |
| C20 | C18 | O19 | N5 | 179.9° | 179.9° |
| C18 | C20 | C2 | C4 | 4.6° | 24.7° |
| C18 | C20 | C2 | C1 | 114.6° | 142.9° |
| C20 | C18 | N5 | C4 | 2.5° | 0.5° |
| C20 | C18 | N5 | C6 | 177.8° | 179.6° |
| C18 | C20 | H36 | H37 | 121.6° | 122.7° |
| O19 | C18 | N5 | C4 | 177.4° | 179.6° |
| O19 | C18 | N5 | C6 | 2.2° | 0.4° |
| O19 | C18 | C20 | H36 | 59.0° | 77.6° |
| O19 | C18 | C20 | H37 | 62.1° | 45.1° |
| C2 | C4 | N5 | C18 | 5.5° | 17.1° |
| C2 | C4 | N5 | H27 | 119.3° | 119.0° |
| C2 | C4 | N5 | H28 | 119.3° | 119.0° |
| C2 | C4 | N5 | C6 | 174.8° | 163.0° |
| C4 | C2 | C1 | H22 | 57.7° | 60.0° |
| C4 | C2 | C1 | H23 | 62.3° | 180.0° |
| C4 | C2 | C1 | H21 | 177.7° | 60.0° |
| C4 | C2 | C3 | H24 | 65.0° | 60.0° |
| C4 | C2 | C3 | H25 | 55.0° | 179.9° |
| C4 | C2 | C3 | H26 | 175.0° | 60.1° |
| C2 | C4 | H27 | H28 | 122.0° | 121.9° |
| C4 | C2 | C20 | H36 | 124.1° | 93.9° |
| C4 | C2 | C20 | H37 | 114.9° | 143.5° |
| C1 | C2 | C4 | N5 | 113.2° | 143.5° |
| C2 | C1 | H22 | H23 | 120.0° | 120.0° |
| C2 | C1 | H22 | H21 | 120.0° | 120.0° |
| C2 | C1 | H23 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H24 | 57.5° | 176.2° |
| C1 | C2 | C3 | H25 | 177.5° | 56.2° |
| C1 | C2 | C3 | H26 | 62.5° | 63.8° |
| C1 | C2 | C4 | H27 | 127.5° | 97.4° |
| C1 | C2 | C4 | H28 | 6.1° | 24.5° |
| C1 | C2 | C20 | H36 | 4.9° | 24.2° |
| C1 | C2 | C20 | H37 | 126.0° | 98.4° |
| C18 | N5 | C4 | C6 | 179.7° | 179.9° |
| C18 | N5 | C6 | H30 | 22.0° | 150.0° |
| C18 | N5 | C6 | H29 | 140.9° | 30.0° |
| C18 | N5 | C4 | H27 | 113.9° | 136.1° |
| C18 | N5 | C4 | H28 | 124.8° | 101.9° |
| N5 | C18 | C20 | H36 | 121.0° | 102.5° |
| N5 | C18 | C20 | H37 | 117.9° | 134.9° |
| C4 | N5 | C6 | H30 | 158.3° | 30.1° |
| C4 | N5 | C6 | H29 | 39.4° | 150.1° |
| N5 | C4 | H27 | H28 | 122.0° | 122.0° |
| N5 | C6 | H30 | H29 | 118.4° | 120.0° |
| N5 | C6 | C7 | H32 | 64.0° | 175.0° |
| N5 | C6 | C7 | H31 | 56.3° | 55.0° |
| C6 | N5 | C4 | H27 | 65.8° | 44.0° |
| C6 | N5 | C4 | H28 | 55.5° | 78.0° |
| H22 | C1 | H23 | H21 | 120.0° | 119.9° |
| H24 | C3 | H25 | H26 | 120.0° | 120.1° |
| H30 | C6 | C7 | H32 | 175.5° | 55.0° |
| H30 | C6 | C7 | H31 | 64.2° | 65.0° |
| H29 | C6 | C7 | H32 | 56.5° | 65.0° |
| H29 | C6 | C7 | H31 | 176.8° | 175.0° |
| H33 | C10 | C11 | H34 | 0.0° | 0.3° |
