ZKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| O01 | C14 | doub | 1.22Å | 1.18Å | |
| C11 | N03 | sing | 1.47Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C14 | N03 | sing | 1.35Å | 1.44Å | |
| C14 | C15 | sing | 1.48Å | 1.52Å | |
| N03 | C12 | sing | 1.47Å | 1.45Å | |
| C15 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C18 | F01 | sing | 1.35Å | 1.36Å | |
| C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| F02 | C09 | sing | 1.40Å | 1.35Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | CL01 | sing | 1.74Å | 1.77Å | |
| C09 | C13 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | C07 | sing | 1.47Å | 1.45Å | |
| C04 | C03 | doub | 1.39Å | 1.35Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.35Å | Aromatic |
| C07 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C02 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.35Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| N02 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.6° | 119.9° |
| C16 | C17 | C18 | 119.6° | 120.1° |
| C17 | C16 | H19 | 120.2° | 120.0° |
| C16 | C17 | H20 | 120.2° | 119.9° |
| C16 | C15 | C14 | 121.6° | 120.1° |
| C16 | C15 | C20 | 120.2° | 119.8° |
| C15 | C16 | H19 | 120.2° | 120.0° |
| C17 | C18 | F01 | 121.3° | 119.8° |
| C17 | C18 | C19 | 120.6° | 120.2° |
| C18 | C17 | H20 | 120.2° | 119.9° |
| O01 | C14 | N03 | 119.5° | 119.9° |
| O01 | C14 | C15 | 119.8° | 120.0° |
| N03 | C11 | C10 | 106.2° | 108.8° |
| C11 | N03 | C14 | 119.5° | 120.7° |
| C11 | N03 | C12 | 118.7° | 118.7° |
| N03 | C11 | H13 | 110.3° | 109.6° |
| N03 | C11 | H14 | 110.3° | 109.6° |
| C11 | C10 | C09 | 112.1° | 109.3° |
| C11 | C10 | H11 | 108.8° | 109.5° |
| C11 | C10 | H12 | 108.8° | 109.5° |
| C10 | C11 | H13 | 110.3° | 109.6° |
| C10 | C11 | H14 | 110.3° | 109.6° |
| N03 | C14 | C15 | 120.7° | 120.0° |
| C14 | N03 | C12 | 121.9° | 120.6° |
| C14 | C15 | C20 | 118.2° | 120.1° |
| N03 | C12 | C13 | 111.7° | 108.8° |
| N03 | C12 | H15 | 108.9° | 109.6° |
| N03 | C12 | H16 | 108.9° | 109.7° |
| C15 | C20 | C19 | 119.9° | 119.8° |
| C15 | C20 | H21 | 120.1° | 120.1° |
| C12 | C13 | C09 | 113.0° | 109.3° |
| C13 | C12 | H15 | 108.9° | 109.6° |
| C13 | C12 | H16 | 108.9° | 109.6° |
| C12 | C13 | H17 | 108.6° | 109.5° |
| C12 | C13 | H18 | 108.6° | 109.5° |
| F01 | C18 | C19 | 118.1° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C18 | C19 | CL01 | 119.6° | 119.9° |
| F02 | C09 | C10 | 110.1° | 109.5° |
| F02 | C09 | C13 | 107.9° | 109.4° |
| F02 | C09 | C08 | 109.4° | 109.5° |
| C10 | C09 | C13 | 111.0° | 109.5° |
| C10 | C09 | C08 | 107.7° | 109.5° |
| C09 | C10 | H11 | 108.8° | 109.5° |
| C09 | C10 | H12 | 108.8° | 109.5° |
| C20 | C19 | CL01 | 120.3° | 119.9° |
| C19 | C20 | H21 | 120.0° | 120.1° |
| C13 | C09 | C08 | 110.7° | 109.4° |
| C09 | C13 | H17 | 108.6° | 109.5° |
| C09 | C13 | H18 | 108.6° | 109.5° |
| C09 | C08 | N02 | 110.1° | 109.5° |
| C09 | C08 | H9 | 109.3° | 109.5° |
| C09 | C08 | H10 | 109.3° | 109.5° |
| C08 | N02 | C07 | 108.8° | 111.0° |
| N02 | C08 | H9 | 109.3° | 109.4° |
| N02 | C08 | H10 | 109.3° | 109.4° |
| C08 | N02 | H22 | 109.6° | 111.0° |
| N02 | C07 | C05 | 109.2° | 109.5° |
| N02 | C07 | H7 | 109.6° | 109.4° |
| N02 | C07 | H8 | 109.5° | 109.4° |
| C07 | N02 | H22 | 109.6° | 111.0° |
| C03 | C04 | C05 | 120.1° | 119.2° |
| C04 | C03 | C02 | 119.7° | 118.4° |
| C04 | C03 | H4 | 120.1° | 120.8° |
| C03 | C04 | H5 | 120.0° | 120.4° |
| C04 | C05 | C07 | 119.1° | 119.6° |
| C04 | C05 | N01 | 120.0° | 120.8° |
| C05 | C04 | H5 | 120.0° | 120.4° |
| C03 | C02 | C01 | 118.9° | 120.4° |
| C03 | C02 | C06 | 120.5° | 119.2° |
| C02 | C03 | H4 | 120.2° | 120.8° |
| C07 | C05 | N01 | 120.8° | 119.6° |
| C05 | C07 | H7 | 109.5° | 109.5° |
| C05 | C07 | H8 | 109.6° | 109.5° |
| C05 | N01 | C06 | 120.1° | 121.7° |
| C01 | C02 | C06 | 120.6° | 120.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C06 | N01 | 119.6° | 120.8° |
| C02 | C06 | H6 | 120.2° | 119.6° |
| N01 | C06 | H6 | 120.2° | 119.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.7° |
| H15 | C12 | H16 | 109.5° | 109.6° |
| H17 | C13 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H19 | 180.0° | 179.9° |
| C16 | C17 | C18 | H20 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 0.7° | 0.3° |
| C16 | C17 | C18 | F01 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C14 | O01 | 65.6° | 129.2° |
| C16 | C15 | C14 | N03 | 115.1° | 50.8° |
| C16 | C15 | C14 | C20 | 179.3° | 179.7° |
| C16 | C15 | C20 | C19 | 0.8° | 0.6° |
| C15 | C16 | C17 | H20 | 179.8° | 179.9° |
| C16 | C15 | C20 | H21 | 179.2° | 179.7° |
| C17 | C18 | F01 | C19 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.4° |
| C17 | C18 | C19 | CL01 | 180.0° | 180.0° |
| C18 | C17 | C16 | H19 | 179.8° | 180.0° |
| O01 | C14 | N03 | C11 | 0.1° | 3.8° |
| O01 | C14 | N03 | C15 | 179.3° | 180.0° |
| O01 | C14 | N03 | C12 | 179.7° | 176.2° |
| O01 | C14 | C15 | C20 | 113.7° | 50.6° |
| N03 | C11 | C10 | H13 | 119.5° | 119.8° |
| N03 | C11 | C10 | H14 | 119.5° | 119.8° |
| C11 | N03 | C14 | C12 | 179.7° | 180.0° |
| C11 | N03 | C14 | C15 | 179.2° | 176.2° |
| C11 | N03 | C12 | C13 | 52.1° | 53.6° |
| N03 | C11 | C10 | C09 | 60.6° | 54.7° |
| N03 | C11 | C10 | H11 | 59.7° | 174.6° |
| N03 | C11 | C10 | H12 | 179.0° | 65.3° |
| N03 | C11 | H13 | H14 | 121.5° | 120.4° |
| C11 | N03 | C12 | H15 | 68.3° | 173.4° |
| C11 | N03 | C12 | H16 | 172.4° | 66.3° |
| C10 | C11 | N03 | C14 | 118.6° | 126.4° |
| C10 | C11 | N03 | C12 | 61.1° | 53.6° |
| C11 | C10 | C09 | F02 | 64.7° | 58.6° |
| C11 | C10 | C09 | H11 | 120.4° | 119.9° |
| C11 | C10 | C09 | H12 | 120.4° | 120.0° |
| C11 | C10 | C09 | C13 | 54.8° | 61.4° |
| C11 | C10 | C09 | C08 | 176.1° | 178.7° |
| C11 | C10 | H11 | H12 | 118.8° | 120.1° |
| C10 | C11 | H13 | H14 | 121.5° | 120.3° |
| N03 | C14 | C15 | C20 | 65.6° | 129.4° |
| C14 | N03 | C12 | C13 | 127.6° | 126.4° |
| C14 | N03 | C11 | H13 | 0.9° | 113.8° |
| C14 | N03 | C11 | H14 | 121.9° | 6.6° |
| C14 | N03 | C12 | H15 | 112.1° | 6.6° |
| C14 | N03 | C12 | H16 | 7.3° | 113.7° |
| C15 | C14 | N03 | C12 | 0.4° | 3.8° |
| C14 | C15 | C20 | C19 | 179.9° | 179.7° |
| C14 | C15 | C16 | H19 | 0.1° | 0.0° |
| C14 | C15 | C20 | H21 | 0.1° | 0.0° |
| N03 | C12 | C13 | H15 | 120.3° | 119.8° |
| N03 | C12 | C13 | H16 | 120.4° | 119.9° |
| N03 | C12 | C13 | C09 | 40.3° | 54.6° |
| C12 | N03 | C11 | H13 | 179.4° | 66.2° |
| C12 | N03 | C11 | H14 | 58.4° | 173.4° |
| N03 | C12 | H15 | H16 | 119.0° | 120.4° |
| N03 | C12 | C13 | H17 | 160.8° | 65.3° |
| N03 | C12 | C13 | H18 | 80.2° | 174.5° |
| C15 | C20 | C19 | C18 | 0.5° | 0.6° |
| C15 | C20 | C19 | H21 | 180.0° | 179.7° |
| C15 | C20 | C19 | CL01 | 179.6° | 179.7° |
| C20 | C15 | C16 | H19 | 179.3° | 179.8° |
| C12 | C13 | C09 | F02 | 77.3° | 58.7° |
| C12 | C13 | C09 | C10 | 43.5° | 61.4° |
| C12 | C13 | C09 | H17 | 120.5° | 119.9° |
| C12 | C13 | C09 | H18 | 120.5° | 119.9° |
| C12 | C13 | C09 | C08 | 163.0° | 178.6° |
| C13 | C12 | H15 | H16 | 118.9° | 120.3° |
| C12 | C13 | H17 | H18 | 118.4° | 120.1° |
| F01 | C18 | C19 | C20 | 179.8° | 179.7° |
| F01 | C18 | C19 | CL01 | 0.1° | 0.0° |
| F01 | C18 | C17 | H20 | 0.0° | 0.1° |
| C18 | C19 | C20 | CL01 | 179.9° | 179.6° |
| C19 | C18 | C17 | H20 | 179.9° | 180.0° |
| C18 | C19 | C20 | H21 | 179.5° | 179.7° |
| F02 | C09 | C10 | C13 | 119.5° | 120.0° |
| F02 | C09 | C10 | C08 | 119.2° | 120.0° |
| F02 | C09 | C13 | C08 | 119.6° | 119.9° |
| F02 | C09 | C08 | N02 | 52.3° | 55.1° |
| F02 | C09 | C08 | H9 | 172.4° | 64.9° |
| F02 | C09 | C08 | H10 | 67.8° | 175.0° |
| F02 | C09 | C10 | H11 | 174.9° | 61.3° |
| F02 | C09 | C10 | H12 | 55.6° | 178.6° |
| F02 | C09 | C13 | H17 | 43.2° | 178.6° |
| F02 | C09 | C13 | H18 | 162.2° | 61.2° |
| C10 | C09 | C13 | C08 | 119.6° | 120.0° |
| C10 | C09 | C08 | N02 | 172.0° | 65.0° |
| C10 | C09 | C08 | H9 | 67.9° | 175.1° |
| C10 | C09 | C08 | H10 | 51.9° | 55.0° |
| C09 | C10 | H11 | H12 | 118.8° | 120.1° |
| C09 | C10 | C11 | H13 | 179.9° | 65.1° |
| C09 | C10 | C11 | H14 | 58.8° | 174.5° |
| C10 | C09 | C13 | H17 | 164.0° | 58.5° |
| C10 | C09 | C13 | H18 | 77.1° | 178.7° |
| CL01 | C19 | C20 | H21 | 0.4° | 0.0° |
| C13 | C09 | C08 | N02 | 66.5° | 175.0° |
| C13 | C09 | C08 | H9 | 53.6° | 55.0° |
| C13 | C09 | C08 | H10 | 173.4° | 65.1° |
| C13 | C09 | C10 | H11 | 65.6° | 178.7° |
| C13 | C09 | C10 | H12 | 175.1° | 58.6° |
| C09 | C13 | C12 | H15 | 80.0° | 174.4° |
| C09 | C13 | C12 | H16 | 160.7° | 65.3° |
| C09 | C13 | H17 | H18 | 118.4° | 120.1° |
| C09 | C08 | N02 | H9 | 120.1° | 120.0° |
| C09 | C08 | N02 | H10 | 120.1° | 120.0° |
| C09 | C08 | N02 | C07 | 166.3° | 180.0° |
| C09 | C08 | H9 | H10 | 119.7° | 120.1° |
| C08 | C09 | C10 | H11 | 55.7° | 58.7° |
| C08 | C09 | C10 | H12 | 63.6° | 61.4° |
| C08 | C09 | C13 | H17 | 76.4° | 61.5° |
| C08 | C09 | C13 | H18 | 42.5° | 58.7° |
| C09 | C08 | N02 | H22 | 46.4° | 56.0° |
| C08 | N02 | C07 | H22 | 119.9° | 124.0° |
| C08 | N02 | C07 | C05 | 166.7° | 180.0° |
| C08 | N02 | C07 | H7 | 73.3° | 60.0° |
| C08 | N02 | C07 | H8 | 46.8° | 60.0° |
| N02 | C08 | H9 | H10 | 119.7° | 119.9° |
| N02 | C07 | C05 | C04 | 23.1° | 95.1° |
| N02 | C07 | C05 | H7 | 120.0° | 119.9° |
| N02 | C07 | C05 | H8 | 119.9° | 120.0° |
| N02 | C07 | C05 | N01 | 156.9° | 85.0° |
| N02 | C07 | H7 | H8 | 120.1° | 119.9° |
| C07 | N02 | C08 | H9 | 73.6° | 60.0° |
| C07 | N02 | C08 | H10 | 46.2° | 60.0° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 180.0° | 180.0° |
| C03 | C04 | C05 | N01 | 0.0° | 0.0° |
| C04 | C03 | C02 | C01 | 179.6° | 180.0° |
| C04 | C03 | C02 | C06 | 0.3° | 0.3° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C07 | N01 | 180.0° | 180.0° |
| C04 | C05 | N01 | C06 | 0.3° | 0.2° |
| C05 | C04 | C03 | H4 | 179.7° | 180.0° |
| C04 | C05 | C07 | H7 | 143.1° | 145.0° |
| C04 | C05 | C07 | H8 | 96.8° | 24.9° |
| C03 | C02 | C01 | C06 | 180.0° | 179.7° |
| C03 | C02 | C06 | N01 | 0.1° | 0.5° |
| C03 | C02 | C01 | H1 | 90.0° | 89.7° |
| C03 | C02 | C01 | H2 | 150.0° | 30.3° |
| C03 | C02 | C01 | H3 | 30.0° | 150.3° |
| C02 | C03 | C04 | H5 | 179.7° | 180.0° |
| C03 | C02 | C06 | H6 | 179.9° | 179.7° |
| C07 | C05 | N01 | C06 | 179.7° | 179.8° |
| C07 | C05 | C04 | H5 | 0.0° | 0.0° |
| C05 | C07 | H7 | H8 | 120.2° | 120.1° |
| C05 | C07 | N02 | H22 | 46.8° | 56.0° |
| C05 | N01 | C06 | C02 | 0.3° | 0.5° |
| N01 | C05 | C04 | H5 | 180.0° | 180.0° |
| C05 | N01 | C06 | H6 | 179.8° | 179.7° |
| N01 | C05 | C07 | H7 | 37.0° | 35.0° |
| N01 | C05 | C07 | H8 | 83.1° | 155.0° |
| C01 | C02 | C06 | N01 | 179.9° | 179.8° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H4 | 0.4° | 0.0° |
| C01 | C02 | C06 | H6 | 0.1° | 0.0° |
| C02 | C06 | N01 | H6 | 180.0° | 179.8° |
| C06 | C02 | C01 | H1 | 90.0° | 90.0° |
| C06 | C02 | C01 | H2 | 30.0° | 150.0° |
| C06 | C02 | C01 | H3 | 150.0° | 30.0° |
| C06 | C02 | C03 | H4 | 179.6° | 179.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C03 | C04 | H5 | 0.3° | 0.0° |
| H7 | C07 | N02 | H22 | 166.7° | 64.0° |
| H8 | C07 | N02 | H22 | 73.2° | 176.0° |
| H9 | C08 | N02 | H22 | 166.5° | 176.1° |
| H10 | C08 | N02 | H22 | 73.7° | 63.9° |
| H11 | C10 | C11 | H13 | 59.8° | 54.8° |
| H11 | C10 | C11 | H14 | 179.2° | 65.6° |
| H12 | C10 | C11 | H13 | 59.5° | 174.9° |
| H12 | C10 | C11 | H14 | 61.6° | 54.5° |
| H15 | C12 | C13 | H17 | 40.5° | 54.5° |
| H15 | C12 | C13 | H18 | 159.4° | 65.7° |
| H16 | C12 | C13 | H17 | 78.8° | 174.8° |
| H16 | C12 | C13 | H18 | 40.1° | 54.6° |
| H19 | C16 | C17 | H20 | 0.2° | 0.1° |
