QVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F17 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C18 | sing | 1.74Å | 1.74Å | |
| C18 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C11 | sing | 1.47Å | 1.47Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C22 | sing | 1.46Å | 1.48Å | |
| O24 | C22 | doub | 1.22Å | 1.24Å | |
| C11 | C10 | sing | 1.48Å | 1.50Å | |
| C22 | N23 | sing | 1.35Å | 1.32Å | |
| C10 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.38Å | |
| O04 | C02 | sing | 1.43Å | 1.48Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.50Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| N23 | H15 | sing | 0.97Å | 1.00Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F17 | C16 | C15 | 118.9° | 119.7° |
| F17 | C16 | C18 | 119.1° | 119.7° |
| C15 | C16 | C18 | 121.9° | 120.6° |
| C16 | C15 | C14 | 117.5° | 119.8° |
| C16 | C15 | H1 | 121.3° | 120.1° |
| C16 | C18 | CL1 | 120.4° | 119.7° |
| C16 | C18 | C20 | 120.2° | 120.4° |
| C15 | C14 | N13 | 129.9° | 132.7° |
| C15 | C14 | C21 | 121.9° | 119.2° |
| C14 | C15 | H1 | 121.2° | 120.1° |
| CL1 | C18 | C20 | 119.4° | 119.8° |
| C18 | C20 | C21 | 119.2° | 119.8° |
| C18 | C20 | H2 | 120.4° | 120.1° |
| N13 | C14 | C21 | 108.2° | 108.1° |
| C14 | N13 | C12 | 109.3° | 110.0° |
| C14 | N13 | H14 | 125.3° | 125.0° |
| C14 | C21 | C20 | 119.2° | 120.0° |
| C14 | C21 | C11 | 107.1° | 106.4° |
| C08 | C09 | C10 | 120.4° | 119.9° |
| C09 | C08 | C07 | 120.5° | 120.3° |
| C09 | C08 | H12 | 119.8° | 119.9° |
| C08 | C09 | H13 | 119.8° | 120.0° |
| C09 | C10 | C11 | 119.2° | 120.2° |
| C09 | C10 | C05 | 118.6° | 119.7° |
| C10 | C09 | H13 | 119.8° | 120.1° |
| N13 | C12 | C11 | 109.3° | 109.0° |
| N13 | C12 | C22 | 117.9° | 125.5° |
| C12 | N13 | H14 | 125.4° | 125.0° |
| C20 | C21 | C11 | 133.6° | 133.5° |
| C21 | C20 | H2 | 120.4° | 120.0° |
| C21 | C11 | C12 | 106.0° | 106.5° |
| C21 | C11 | C10 | 125.9° | 126.7° |
| C08 | C07 | C06 | 120.3° | 120.4° |
| C08 | C07 | H11 | 119.9° | 119.8° |
| C07 | C08 | H12 | 119.8° | 119.9° |
| C11 | C12 | C22 | 132.8° | 125.5° |
| C12 | C11 | C10 | 127.8° | 126.8° |
| C12 | C22 | O24 | 120.0° | 120.0° |
| C12 | C22 | N23 | 116.8° | 120.0° |
| O24 | C22 | N23 | 123.2° | 120.0° |
| C11 | C10 | C05 | 122.1° | 120.2° |
| C22 | N23 | H15 | 120.0° | 120.0° |
| C22 | N23 | H16 | 120.0° | 120.0° |
| C10 | C05 | C06 | 120.8° | 119.7° |
| C10 | C05 | O04 | 115.2° | 120.1° |
| C07 | C06 | C05 | 119.4° | 120.1° |
| C07 | C06 | H10 | 120.3° | 120.0° |
| C06 | C07 | H11 | 119.8° | 119.8° |
| C06 | C05 | O04 | 124.0° | 120.2° |
| C05 | C06 | H10 | 120.3° | 119.9° |
| C05 | O04 | C02 | 121.0° | 117.0° |
| O04 | C02 | C03 | 105.1° | 109.5° |
| O04 | C02 | C01 | 108.2° | 109.5° |
| O04 | C02 | H6 | 110.4° | 109.4° |
| C03 | C02 | C01 | 113.1° | 109.5° |
| C03 | C02 | H6 | 109.8° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C01 | C02 | H6 | 110.1° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.4° | 109.5° |
| H7 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.4° | 109.5° |
| H15 | N23 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F17 | C16 | C15 | C18 | 177.1° | 180.0° |
| F17 | C16 | C15 | C14 | 179.6° | 180.0° |
| F17 | C16 | C18 | CL1 | 1.5° | 0.1° |
| F17 | C16 | C18 | C20 | 178.2° | 180.0° |
| F17 | C16 | C15 | H1 | 0.4° | 0.3° |
| C16 | C15 | C14 | H1 | 180.0° | 179.7° |
| C15 | C16 | C18 | CL1 | 178.6° | 180.0° |
| C15 | C16 | C18 | C20 | 1.0° | 0.1° |
| C16 | C15 | C14 | N13 | 177.1° | 179.8° |
| C16 | C15 | C14 | C21 | 4.3° | 0.2° |
| C18 | C16 | C15 | C14 | 3.3° | 0.1° |
| C16 | C18 | CL1 | C20 | 179.7° | 179.9° |
| C16 | C18 | C20 | C21 | 0.3° | 0.2° |
| C18 | C16 | C15 | H1 | 176.7° | 179.7° |
| C16 | C18 | C20 | H2 | 179.7° | 179.7° |
| C15 | C14 | N13 | C21 | 178.7° | 180.0° |
| C15 | C14 | N13 | C12 | 178.2° | 179.2° |
| C15 | C14 | C21 | C20 | 3.1° | 0.5° |
| C15 | C14 | C21 | C11 | 179.7° | 179.5° |
| C15 | C14 | N13 | H14 | 1.8° | 0.0° |
| CL1 | C18 | C20 | C21 | 180.0° | 179.7° |
| CL1 | C18 | C20 | H2 | 0.0° | 0.2° |
| C18 | C20 | C21 | C14 | 0.6° | 0.4° |
| C18 | C20 | C21 | H2 | 180.0° | 179.6° |
| C18 | C20 | C21 | C11 | 177.0° | 179.5° |
| C14 | N13 | C12 | H14 | 180.0° | 179.2° |
| N13 | C14 | C21 | C20 | 178.1° | 179.5° |
| N13 | C14 | C21 | C11 | 0.9° | 0.5° |
| C14 | N13 | C12 | C11 | 1.7° | 0.8° |
| C14 | N13 | C12 | C22 | 179.6° | 179.7° |
| N13 | C14 | C15 | H1 | 2.9° | 0.1° |
| C21 | C14 | N13 | C12 | 0.5° | 0.8° |
| C14 | C21 | C20 | C11 | 176.3° | 179.9° |
| C14 | C21 | C11 | C12 | 1.9° | 0.1° |
| C14 | C21 | C11 | C10 | 176.3° | 180.0° |
| C21 | C14 | C15 | H1 | 175.7° | 179.9° |
| C14 | C21 | C20 | H2 | 179.3° | 180.0° |
| C21 | C14 | N13 | H14 | 179.5° | 180.0° |
| C08 | C09 | C10 | H13 | 180.0° | 179.9° |
| C09 | C08 | C07 | H12 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 177.8° | 179.8° |
| C08 | C09 | C10 | C05 | 2.3° | 0.0° |
| C09 | C08 | C07 | C06 | 0.8° | 0.1° |
| C09 | C08 | C07 | H11 | 179.2° | 179.9° |
| C09 | C10 | C11 | C21 | 64.1° | 89.8° |
| C10 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C10 | C11 | C12 | 109.0° | 90.3° |
| C09 | C10 | C11 | C05 | 175.3° | 179.8° |
| C09 | C10 | C05 | C06 | 3.3° | 0.0° |
| C09 | C10 | C05 | O04 | 176.5° | 180.0° |
| C10 | C09 | C08 | H12 | 179.8° | 180.0° |
| N13 | C12 | C11 | C21 | 2.2° | 0.4° |
| N13 | C12 | C11 | C22 | 177.4° | 179.6° |
| N13 | C12 | C22 | O24 | 4.0° | 179.4° |
| N13 | C12 | C11 | C10 | 176.5° | 179.5° |
| N13 | C12 | C22 | N23 | 175.4° | 0.5° |
| C20 | C21 | C11 | C12 | 178.6° | 180.0° |
| C20 | C21 | C11 | C10 | 7.1° | 0.1° |
| C21 | C11 | C12 | C10 | 174.3° | 179.9° |
| C21 | C11 | C12 | C22 | 179.6° | 180.0° |
| C21 | C11 | C10 | C05 | 111.2° | 90.0° |
| C11 | C21 | C20 | H2 | 3.0° | 0.1° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H10 | 179.8° | 180.0° |
| C07 | C08 | C09 | H13 | 179.8° | 180.0° |
| C11 | C12 | C22 | O24 | 178.7° | 0.1° |
| C11 | C12 | C22 | N23 | 1.8° | 180.0° |
| C12 | C11 | C10 | C05 | 75.6° | 89.9° |
| C11 | C12 | N13 | H14 | 178.2° | 180.0° |
| C12 | C22 | O24 | N23 | 179.4° | 179.9° |
| C22 | C12 | C11 | C10 | 6.1° | 0.1° |
| C22 | C12 | N13 | H14 | 0.4° | 0.5° |
| C12 | C22 | N23 | H15 | 179.4° | 0.0° |
| C12 | C22 | N23 | H16 | 0.6° | 179.9° |
| O24 | C22 | N23 | H15 | 0.0° | 179.9° |
| O24 | C22 | N23 | H16 | 180.0° | 0.0° |
| C11 | C10 | C05 | C06 | 178.7° | 179.7° |
| C11 | C10 | C05 | O04 | 1.1° | 0.2° |
| C11 | C10 | C09 | H13 | 2.2° | 0.3° |
| C22 | N23 | H15 | H16 | 180.0° | 179.9° |
| C10 | C05 | C06 | C07 | 2.3° | 0.1° |
| C10 | C05 | C06 | O04 | 179.8° | 179.9° |
| C10 | C05 | O04 | C02 | 178.0° | 174.5° |
| C10 | C05 | C06 | H10 | 177.7° | 180.0° |
| C05 | C10 | C09 | H13 | 177.7° | 180.0° |
| C07 | C06 | C05 | H10 | 180.0° | 180.0° |
| C07 | C06 | C05 | O04 | 177.5° | 180.0° |
| C06 | C07 | C08 | H12 | 179.2° | 180.0° |
| C06 | C05 | O04 | C02 | 1.8° | 5.5° |
| C05 | C06 | C07 | H11 | 179.8° | 180.0° |
| C05 | O04 | C02 | C03 | 154.8° | 155.0° |
| C05 | O04 | C02 | C01 | 84.1° | 85.0° |
| C05 | O04 | C02 | H6 | 36.4° | 35.0° |
| O04 | C05 | C06 | H10 | 2.5° | 0.0° |
| O04 | C02 | C03 | C01 | 117.8° | 120.0° |
| O04 | C02 | C03 | H6 | 118.8° | 120.0° |
| O04 | C02 | C01 | H6 | 120.7° | 119.9° |
| O04 | C02 | C01 | H3 | 180.0° | 60.0° |
| O04 | C02 | C01 | H4 | 60.0° | 60.0° |
| O04 | C02 | C01 | H5 | 60.0° | 179.9° |
| O04 | C02 | C03 | H7 | 180.0° | 60.1° |
| O04 | C02 | C03 | H8 | 60.0° | 60.0° |
| O04 | C02 | C03 | H9 | 60.0° | 180.0° |
| C03 | C02 | C01 | H6 | 123.3° | 120.1° |
| C03 | C02 | C01 | H3 | 64.0° | 180.0° |
| C03 | C02 | C01 | H4 | 56.0° | 60.0° |
| C03 | C02 | C01 | H5 | 176.0° | 60.1° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C02 | C03 | H7 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H9 | 120.0° | 119.9° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 62.2° | 59.9° |
| C01 | C02 | C03 | H8 | 177.8° | 180.0° |
| C01 | C02 | C03 | H9 | 57.8° | 60.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 59.3° | 60.0° |
| H4 | C01 | C02 | H6 | 179.3° | 179.9° |
| H5 | C01 | C02 | H6 | 60.7° | 60.0° |
| H6 | C02 | C03 | H7 | 61.2° | 180.0° |
| H6 | C02 | C03 | H8 | 58.8° | 60.0° |
| H6 | C02 | C03 | H9 | 178.8° | 60.0° |
| H7 | C03 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H11 | 0.2° | 0.0° |
| H11 | C07 | C08 | H12 | 0.8° | 0.0° |
| H12 | C08 | C09 | H13 | 0.2° | 0.1° |
