0H4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C8 | sing | 1.40Å | 1.34Å | |
| F1 | C8 | sing | 1.40Å | 1.34Å | |
| C8 | F3 | sing | 1.40Å | 1.34Å | |
| C8 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.40Å | 1.42Å | |
| C5 | C4 | doub | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.36Å | 1.35Å | |
| C4 | N1 | sing | 1.36Å | 1.39Å | |
| C7 | C9 | sing | 1.41Å | 1.46Å | |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| N1 | C9 | sing | 1.35Å | 1.43Å | |
| N1 | C1 | sing | 1.46Å | 1.48Å | |
| C15 | C11 | sing | 1.55Å | 1.53Å | |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C10 | C1 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | N2 | sing | 1.35Å | 1.40Å | |
| N3 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C3 | sing | 1.32Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| N2 | C3 | sing | 1.39Å | 1.41Å | |
| C3 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.48Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C8 | F1 | 105.0° | 109.5° |
| F2 | C8 | F3 | 104.6° | 109.4° |
| F2 | C8 | C6 | 113.4° | 109.5° |
| F1 | C8 | F3 | 105.3° | 109.5° |
| F1 | C8 | C6 | 112.8° | 109.5° |
| F3 | C8 | C6 | 114.9° | 109.5° |
| C8 | C6 | C5 | 116.5° | 120.4° |
| C8 | C6 | C7 | 121.9° | 120.4° |
| C6 | C5 | C4 | 119.2° | 120.0° |
| C5 | C6 | C7 | 121.6° | 119.3° |
| C6 | C5 | H4 | 120.4° | 120.0° |
| C5 | C4 | N1 | 121.2° | 120.7° |
| C5 | C4 | H3 | 119.4° | 119.7° |
| C4 | C5 | H4 | 120.4° | 120.0° |
| C6 | C7 | C9 | 120.3° | 119.3° |
| C6 | C7 | H5 | 119.8° | 120.4° |
| C4 | N1 | C9 | 121.0° | 120.7° |
| C4 | N1 | C1 | 119.1° | 119.6° |
| N1 | C4 | H3 | 119.4° | 119.6° |
| C7 | C9 | N1 | 116.5° | 120.0° |
| C7 | C9 | O2 | 124.1° | 120.0° |
| C9 | C7 | H5 | 119.8° | 120.3° |
| O1 | C2 | C1 | 122.5° | 120.0° |
| O1 | C2 | N2 | 124.2° | 120.0° |
| C9 | N1 | C1 | 119.8° | 119.7° |
| N1 | C9 | O2 | 119.4° | 119.9° |
| N1 | C1 | C10 | 112.4° | 109.5° |
| N1 | C1 | C2 | 108.9° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C11 | C15 | C14 | 104.7° | 104.1° |
| C15 | C11 | C10 | 110.8° | 110.1° |
| C15 | C11 | C12 | 105.1° | 106.5° |
| C15 | C11 | H8 | 109.3° | 110.1° |
| C11 | C15 | H16 | 110.6° | 110.5° |
| C11 | C15 | H15 | 110.6° | 110.5° |
| C15 | C14 | C13 | 105.5° | 102.7° |
| C15 | C14 | H14 | 110.5° | 110.7° |
| C15 | C14 | H13 | 110.4° | 110.9° |
| C14 | C15 | H16 | 110.6° | 110.5° |
| C14 | C15 | H15 | 110.7° | 110.5° |
| C10 | C11 | C12 | 113.0° | 110.0° |
| C11 | C10 | C1 | 111.9° | 109.4° |
| C11 | C10 | H6 | 108.9° | 109.5° |
| C11 | C10 | H7 | 108.9° | 109.4° |
| C10 | C11 | H8 | 109.3° | 110.0° |
| C11 | C12 | C13 | 106.9° | 106.6° |
| C12 | C11 | H8 | 109.2° | 110.0° |
| C11 | C12 | H9 | 110.1° | 110.0° |
| C11 | C12 | H10 | 110.1° | 110.0° |
| C10 | C1 | C2 | 108.7° | 109.4° |
| C10 | C1 | H1 | 108.7° | 109.5° |
| C1 | C10 | H6 | 108.9° | 109.5° |
| C1 | C10 | H7 | 108.9° | 109.5° |
| C14 | C13 | C12 | 106.8° | 104.3° |
| C14 | C13 | H12 | 110.1° | 110.5° |
| C14 | C13 | H11 | 110.1° | 110.5° |
| C13 | C14 | H14 | 110.4° | 110.8° |
| C13 | C14 | H13 | 110.5° | 110.8° |
| C1 | C2 | N2 | 113.3° | 120.0° |
| C2 | C1 | H1 | 108.6° | 109.4° |
| C2 | N2 | C3 | 126.2° | 120.0° |
| C2 | N2 | H2 | 116.9° | 120.1° |
| C19 | N3 | C3 | 116.2° | 121.6° |
| N3 | C19 | C18 | 124.5° | 120.9° |
| N3 | C19 | H19 | 117.8° | 119.6° |
| N3 | C3 | N2 | 119.8° | 119.7° |
| N3 | C3 | C16 | 123.0° | 120.6° |
| C19 | C18 | C20 | 121.0° | 120.4° |
| C19 | C18 | C17 | 117.9° | 119.3° |
| C18 | C19 | H19 | 117.7° | 119.5° |
| C12 | C13 | H12 | 110.1° | 110.5° |
| C12 | C13 | H11 | 110.1° | 110.5° |
| C13 | C12 | H9 | 110.1° | 110.0° |
| C13 | C12 | H10 | 110.1° | 110.0° |
| N2 | C3 | C16 | 117.2° | 119.7° |
| C3 | N2 | H2 | 116.9° | 120.0° |
| C3 | C16 | C17 | 118.8° | 119.1° |
| C3 | C16 | H17 | 120.6° | 120.5° |
| C20 | C18 | C17 | 121.1° | 120.3° |
| C18 | C20 | H22 | 109.5° | 109.5° |
| C18 | C20 | H21 | 109.4° | 109.5° |
| C18 | C20 | H20 | 109.5° | 109.4° |
| C18 | C17 | C16 | 119.6° | 118.5° |
| C18 | C17 | H18 | 120.2° | 120.8° |
| C17 | C16 | H17 | 120.6° | 120.4° |
| C16 | C17 | H18 | 120.2° | 120.8° |
| H12 | C13 | H11 | 109.5° | 110.5° |
| H22 | C20 | H21 | 109.5° | 109.5° |
| H22 | C20 | H20 | 109.5° | 109.4° |
| H21 | C20 | H20 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 110.1° |
| H14 | C14 | H13 | 109.5° | 110.7° |
| H16 | C15 | H15 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C8 | F1 | F3 | 110.0° | 120.0° |
| F2 | C8 | F1 | C6 | 123.9° | 120.0° |
| F2 | C8 | F3 | C6 | 124.9° | 120.0° |
| F2 | C8 | C6 | C5 | 50.8° | 155.3° |
| F2 | C8 | C6 | C7 | 129.6° | 24.9° |
| F1 | C8 | F3 | C6 | 124.7° | 120.0° |
| F1 | C8 | C6 | C5 | 68.3° | 35.2° |
| F1 | C8 | C6 | C7 | 111.3° | 145.0° |
| F3 | C8 | C6 | C5 | 171.0° | 84.8° |
| F3 | C8 | C6 | C7 | 9.4° | 95.0° |
| C8 | C6 | C5 | C7 | 179.6° | 179.8° |
| C8 | C6 | C5 | C4 | 178.9° | 179.8° |
| C8 | C6 | C7 | C9 | 178.1° | 180.0° |
| C8 | C6 | C7 | H5 | 1.9° | 0.0° |
| C8 | C6 | C5 | H4 | 1.1° | 0.2° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 1.7° | 0.0° |
| C5 | C6 | C7 | C9 | 2.3° | 0.2° |
| C6 | C5 | C4 | H3 | 178.3° | 179.7° |
| C5 | C6 | C7 | H5 | 177.7° | 179.8° |
| C4 | C5 | C6 | C7 | 1.5° | 0.0° |
| C5 | C4 | N1 | H3 | 180.0° | 179.7° |
| C5 | C4 | N1 | C9 | 3.9° | 0.2° |
| C5 | C4 | N1 | C1 | 179.7° | 179.7° |
| C6 | C7 | C9 | H5 | 180.0° | 180.0° |
| C6 | C7 | C9 | N1 | 0.1° | 0.5° |
| C6 | C7 | C9 | O2 | 178.4° | 180.0° |
| C7 | C6 | C5 | H4 | 178.5° | 180.0° |
| C4 | N1 | C9 | C7 | 3.0° | 0.5° |
| C4 | N1 | C9 | C1 | 176.3° | 180.0° |
| C4 | N1 | C9 | O2 | 178.4° | 180.0° |
| C4 | N1 | C1 | C10 | 55.2° | 120.0° |
| C4 | N1 | C1 | C2 | 65.3° | 120.0° |
| C4 | N1 | C1 | H1 | 176.1° | 0.1° |
| N1 | C4 | C5 | H4 | 178.3° | 180.0° |
| C7 | C9 | N1 | O2 | 178.6° | 179.5° |
| C7 | C9 | N1 | C1 | 179.3° | 179.5° |
| O1 | C2 | C1 | N1 | 21.0° | 0.0° |
| O1 | C2 | C1 | C10 | 101.8° | 120.0° |
| O1 | C2 | C1 | N2 | 179.8° | 180.0° |
| O1 | C2 | N2 | C3 | 2.7° | 5.1° |
| O1 | C2 | N2 | H2 | 177.3° | 174.9° |
| O1 | C2 | C1 | H1 | 140.1° | 120.0° |
| C9 | N1 | C1 | C10 | 128.4° | 59.9° |
| C9 | N1 | C1 | C2 | 111.1° | 60.0° |
| C9 | N1 | C4 | H3 | 176.1° | 180.0° |
| N1 | C9 | C7 | H5 | 179.9° | 179.5° |
| C9 | N1 | C1 | H1 | 7.5° | 180.0° |
| C1 | N1 | C9 | O2 | 2.1° | 0.0° |
| N1 | C1 | C10 | C11 | 56.3° | 65.1° |
| N1 | C1 | C10 | C2 | 120.7° | 119.9° |
| N1 | C1 | C10 | H1 | 121.3° | 120.1° |
| N1 | C1 | C2 | H1 | 119.1° | 120.0° |
| N1 | C1 | C2 | N2 | 159.2° | 180.0° |
| C1 | N1 | C4 | H3 | 0.3° | 0.0° |
| N1 | C1 | C10 | H6 | 176.6° | 55.0° |
| N1 | C1 | C10 | H7 | 64.1° | 175.0° |
| C11 | C15 | C14 | H16 | 119.2° | 118.7° |
| C11 | C15 | C14 | H15 | 119.2° | 118.7° |
| C15 | C11 | C10 | C12 | 117.6° | 117.1° |
| C15 | C11 | C10 | H8 | 120.5° | 121.5° |
| C15 | C11 | C12 | H8 | 117.1° | 119.3° |
| C15 | C11 | C10 | C1 | 176.1° | 67.9° |
| C11 | C15 | C14 | C13 | 32.0° | 37.9° |
| C15 | C11 | C12 | C13 | 20.1° | 0.1° |
| C15 | C11 | C10 | H6 | 63.5° | 52.2° |
| C15 | C11 | C10 | H7 | 55.7° | 172.1° |
| C15 | C11 | C12 | H9 | 99.5° | 119.2° |
| C15 | C11 | C12 | H10 | 139.8° | 119.3° |
| C11 | C15 | C14 | H14 | 87.3° | 156.2° |
| C11 | C15 | C14 | H13 | 151.4° | 80.5° |
| C11 | C15 | H16 | H15 | 122.2° | 122.6° |
| C14 | C15 | C11 | C10 | 154.6° | 142.8° |
| C14 | C15 | C11 | C12 | 32.2° | 23.6° |
| C15 | C14 | C13 | H14 | 119.4° | 118.3° |
| C15 | C14 | C13 | H13 | 119.4° | 118.5° |
| C15 | C14 | C13 | C12 | 19.6° | 38.0° |
| C15 | C14 | C13 | H12 | 139.1° | 80.7° |
| C15 | C14 | C13 | H11 | 100.0° | 156.7° |
| C14 | C15 | C11 | H8 | 84.9° | 95.7° |
| C15 | C14 | H14 | H13 | 121.8° | 123.4° |
| C14 | C15 | H16 | H15 | 122.2° | 122.7° |
| O2 | C9 | C7 | H5 | 1.5° | 0.0° |
| C10 | C11 | C12 | H8 | 122.0° | 121.4° |
| C11 | C10 | C1 | H6 | 120.4° | 120.0° |
| C11 | C10 | C1 | H7 | 120.4° | 119.9° |
| C11 | C10 | C1 | C2 | 176.9° | 175.0° |
| C10 | C11 | C12 | C13 | 141.0° | 119.3° |
| C11 | C10 | C1 | H1 | 65.1° | 55.0° |
| C11 | C10 | H6 | H7 | 118.9° | 120.0° |
| C10 | C11 | C12 | H9 | 21.4° | 121.5° |
| C10 | C11 | C12 | H10 | 99.3° | 0.0° |
| C10 | C11 | C15 | H16 | 86.2° | 98.5° |
| C10 | C11 | C15 | H15 | 35.4° | 24.2° |
| C12 | C11 | C10 | C1 | 66.3° | 175.0° |
| C11 | C12 | C13 | C14 | 0.4° | 23.7° |
| C11 | C12 | C13 | H9 | 119.6° | 119.3° |
| C11 | C12 | C13 | H10 | 119.6° | 119.3° |
| C11 | C12 | C13 | H12 | 119.1° | 95.0° |
| C11 | C12 | C13 | H11 | 120.0° | 142.4° |
| C12 | C11 | C10 | H6 | 54.1° | 65.0° |
| C12 | C11 | C10 | H7 | 173.4° | 55.0° |
| C11 | C12 | H9 | H10 | 121.2° | 121.4° |
| C12 | C11 | C15 | H16 | 151.5° | 142.3° |
| C12 | C11 | C15 | H15 | 87.0° | 95.1° |
| C10 | C1 | C2 | H1 | 118.1° | 120.0° |
| C10 | C1 | C2 | N2 | 78.1° | 60.0° |
| C1 | C10 | H6 | H7 | 118.9° | 120.0° |
| C1 | C10 | C11 | H8 | 55.6° | 53.6° |
| C14 | C13 | C12 | H12 | 119.6° | 118.7° |
| C14 | C13 | C12 | H11 | 119.6° | 118.7° |
| C14 | C13 | H12 | H11 | 121.2° | 122.5° |
| C14 | C13 | C12 | H9 | 119.1° | 95.6° |
| C14 | C13 | C12 | H10 | 120.1° | 142.9° |
| C13 | C14 | H14 | H13 | 121.8° | 123.3° |
| C13 | C14 | C15 | H16 | 151.3° | 156.6° |
| C13 | C14 | C15 | H15 | 87.2° | 80.7° |
| C1 | C2 | N2 | C3 | 177.1° | 174.9° |
| C1 | C2 | N2 | H2 | 2.9° | 5.1° |
| C2 | C1 | C10 | H6 | 62.7° | 65.0° |
| C2 | C1 | C10 | H7 | 56.5° | 55.1° |
| C2 | N2 | C3 | N3 | 11.9° | 5.1° |
| C2 | N2 | C3 | H2 | 180.0° | 180.0° |
| C2 | N2 | C3 | C16 | 168.6° | 174.9° |
| N2 | C2 | C1 | H1 | 40.0° | 60.0° |
| N3 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | N3 | C3 | N2 | 179.7° | 179.9° |
| C19 | N3 | C3 | C16 | 0.2° | 0.1° |
| N3 | C19 | C18 | C20 | 178.2° | 179.9° |
| N3 | C19 | C18 | C17 | 0.2° | 0.1° |
| C3 | N3 | C19 | C18 | 1.0° | 0.1° |
| N3 | C3 | N2 | C16 | 179.5° | 180.0° |
| N3 | C3 | C16 | C17 | 1.6° | 0.0° |
| N3 | C3 | N2 | H2 | 168.1° | 174.8° |
| N3 | C3 | C16 | H17 | 178.4° | 180.0° |
| C3 | N3 | C19 | H19 | 179.0° | 180.0° |
| C19 | C18 | C20 | C17 | 178.3° | 180.0° |
| C19 | C18 | C17 | C16 | 2.1° | 0.0° |
| C19 | C18 | C20 | H22 | 89.2° | 90.0° |
| C19 | C18 | C20 | H21 | 150.8° | 30.0° |
| C19 | C18 | C20 | H20 | 30.8° | 150.1° |
| C19 | C18 | C17 | H18 | 177.9° | 180.0° |
| C12 | C13 | H12 | H11 | 121.3° | 122.6° |
| C13 | C12 | C11 | H8 | 97.0° | 119.4° |
| C13 | C12 | H9 | H10 | 121.2° | 121.4° |
| C12 | C13 | C14 | H14 | 99.8° | 156.3° |
| C12 | C13 | C14 | H13 | 138.9° | 80.4° |
| N2 | C3 | C16 | C17 | 177.8° | 180.0° |
| N2 | C3 | C16 | H17 | 2.2° | 0.0° |
| C3 | C16 | C17 | C18 | 2.8° | 0.0° |
| C3 | C16 | C17 | H17 | 180.0° | 179.9° |
| C16 | C3 | N2 | H2 | 11.4° | 5.1° |
| C3 | C16 | C17 | H18 | 177.2° | 180.0° |
| C20 | C18 | C17 | C16 | 176.2° | 180.0° |
| C18 | C20 | H22 | H21 | 120.0° | 120.0° |
| C18 | C20 | H22 | H20 | 120.0° | 120.0° |
| C18 | C20 | H21 | H20 | 120.0° | 120.0° |
| C20 | C18 | C19 | H19 | 1.9° | 0.0° |
| C20 | C18 | C17 | H18 | 3.8° | 0.0° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C17 | C18 | C20 | H22 | 89.1° | 90.0° |
| C17 | C18 | C20 | H21 | 30.9° | 150.0° |
| C17 | C18 | C20 | H20 | 150.9° | 30.0° |
| C18 | C17 | C16 | H17 | 177.2° | 180.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H3 | C4 | C5 | H4 | 1.7° | 0.3° |
| H12 | C13 | C12 | H9 | 121.3° | 145.7° |
| H12 | C13 | C12 | H10 | 0.5° | 24.2° |
| H12 | C13 | C14 | H14 | 19.8° | 37.6° |
| H12 | C13 | C14 | H13 | 101.5° | 160.8° |
| H11 | C13 | C12 | H9 | 0.4° | 23.1° |
| H11 | C13 | C12 | H10 | 120.4° | 98.4° |
| H11 | C13 | C14 | H14 | 140.6° | 85.0° |
| H11 | C13 | C14 | H13 | 19.3° | 38.3° |
| H22 | C20 | H21 | H20 | 120.0° | 120.0° |
| H17 | C16 | C17 | H18 | 2.8° | 0.1° |
| H1 | C1 | C10 | H6 | 55.3° | 175.1° |
| H1 | C1 | C10 | H7 | 174.5° | 64.9° |
| H6 | C10 | C11 | H8 | 176.0° | 173.7° |
| H7 | C10 | C11 | H8 | 64.7° | 66.3° |
| H8 | C11 | C12 | H9 | 143.4° | 0.1° |
| H8 | C11 | C12 | H10 | 22.6° | 121.4° |
| H8 | C11 | C15 | H16 | 34.3° | 23.0° |
| H8 | C11 | C15 | H15 | 155.9° | 145.7° |
| H14 | C14 | C15 | H16 | 31.9° | 85.1° |
| H14 | C14 | C15 | H15 | 153.4° | 37.6° |
| H13 | C14 | C15 | H16 | 89.3° | 38.2° |
| H13 | C14 | C15 | H15 | 32.2° | 160.9° |
