VQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F27 | C26 | sing | 1.35Å | 1.36Å | |
| C26 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| F29 | C28 | sing | 1.35Å | 1.36Å | |
| C28 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.48Å | 1.51Å | |
| C22 | O31 | doub | 1.22Å | 1.19Å | |
| C22 | N21 | sing | 1.35Å | 1.44Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | N10 | sing | 1.31Å | 1.33Å | Aromatic |
| N21 | C20 | sing | 1.47Å | 1.43Å | |
| C12 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| N10 | C09 | doub | 1.34Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C09 | C14 | sing | 1.42Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.43Å | Aromatic |
| C19 | N32 | sing | 1.34Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.38Å | Aromatic |
| N32 | N33 | doub | 1.29Å | 1.31Å | Aromatic |
| C18 | N17 | sing | 1.35Å | 1.33Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C07 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| N33 | N17 | sing | 1.29Å | 1.31Å | Aromatic |
| N17 | C05 | sing | 1.46Å | 1.45Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.51Å | 1.51Å | |
| C03 | O34 | doub | 1.21Å | 1.18Å | |
| C03 | N02 | sing | 1.35Å | 1.46Å | |
| N02 | O01 | sing | 1.42Å | 1.41Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| N02 | H18 | sing | 0.97Å | 1.00Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å | |
| O01 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F27 | C26 | C25 | 118.9° | 119.9° |
| F27 | C26 | C28 | 120.5° | 119.9° |
| C25 | C26 | C28 | 120.6° | 120.2° |
| C26 | C25 | C24 | 119.3° | 120.1° |
| C26 | C25 | H16 | 120.3° | 119.9° |
| C26 | C28 | F29 | 121.4° | 119.9° |
| C26 | C28 | C30 | 120.2° | 120.1° |
| C25 | C24 | C23 | 119.3° | 119.9° |
| C25 | C24 | H5 | 120.4° | 120.0° |
| C24 | C25 | H16 | 120.4° | 119.9° |
| F29 | C28 | C30 | 118.3° | 120.0° |
| C28 | C30 | C23 | 119.0° | 119.8° |
| C28 | C30 | H17 | 120.5° | 120.1° |
| C24 | C23 | C30 | 121.6° | 119.8° |
| C24 | C23 | C22 | 121.1° | 120.1° |
| C23 | C24 | H5 | 120.4° | 120.1° |
| C30 | C23 | C22 | 117.3° | 120.1° |
| C23 | C30 | H17 | 120.5° | 120.1° |
| C23 | C22 | O31 | 122.6° | 120.0° |
| C23 | C22 | N21 | 114.4° | 120.0° |
| O31 | C22 | N21 | 123.0° | 120.0° |
| C22 | N21 | C20 | 118.4° | 120.0° |
| C22 | N21 | H19 | 120.8° | 120.0° |
| C12 | C11 | N10 | 121.9° | 121.7° |
| C11 | C12 | C13 | 119.3° | 119.9° |
| C12 | C11 | H12 | 119.0° | 119.1° |
| C11 | C12 | H13 | 120.4° | 120.0° |
| C11 | N10 | C09 | 120.0° | 121.3° |
| N10 | C11 | H12 | 119.0° | 119.2° |
| N21 | C20 | C19 | 115.1° | 109.5° |
| N21 | C20 | H3 | 108.0° | 109.5° |
| N21 | C20 | H4 | 108.0° | 109.4° |
| C20 | N21 | H19 | 120.8° | 120.0° |
| C12 | C13 | C14 | 118.1° | 118.2° |
| C12 | C13 | H1 | 120.9° | 120.9° |
| C13 | C12 | H13 | 120.4° | 120.1° |
| N10 | C09 | C14 | 121.9° | 119.9° |
| N10 | C09 | C08 | 117.5° | 121.0° |
| C20 | C19 | N32 | 127.5° | 126.7° |
| C20 | C19 | C18 | 127.6° | 126.8° |
| C19 | C20 | H3 | 108.1° | 109.5° |
| C19 | C20 | H4 | 108.0° | 109.5° |
| C13 | C14 | C09 | 118.9° | 119.0° |
| C13 | C14 | C15 | 120.7° | 121.4° |
| C14 | C13 | H1 | 120.9° | 120.9° |
| C14 | C09 | C08 | 120.6° | 119.1° |
| C09 | C14 | C15 | 120.4° | 119.7° |
| C09 | C08 | C07 | 118.8° | 119.8° |
| C09 | C08 | H11 | 120.6° | 120.1° |
| N32 | C19 | C18 | 104.8° | 106.5° |
| C19 | N32 | N33 | 110.6° | 108.9° |
| C19 | C18 | N17 | 106.0° | 106.2° |
| C19 | C18 | H15 | 127.0° | 126.9° |
| C14 | C15 | C16 | 118.6° | 119.6° |
| C14 | C15 | H2 | 120.7° | 120.2° |
| C08 | C07 | C16 | 120.7° | 121.1° |
| C08 | C07 | C06 | 119.0° | 119.5° |
| C07 | C08 | H11 | 120.6° | 120.1° |
| N32 | N33 | N17 | 109.2° | 110.2° |
| C18 | N17 | N33 | 109.4° | 108.3° |
| C18 | N17 | C05 | 125.3° | 125.8° |
| N17 | C18 | H15 | 127.0° | 126.9° |
| C15 | C16 | C07 | 120.8° | 120.9° |
| C16 | C15 | H2 | 120.7° | 120.2° |
| C15 | C16 | H14 | 119.6° | 119.6° |
| C16 | C07 | C06 | 120.2° | 119.4° |
| C07 | C16 | H14 | 119.6° | 119.6° |
| C07 | C06 | C05 | 107.9° | 109.5° |
| C07 | C06 | H9 | 109.9° | 109.5° |
| C07 | C06 | H10 | 109.9° | 109.5° |
| N33 | N17 | C05 | 125.3° | 125.9° |
| N17 | C05 | C06 | 109.0° | 109.5° |
| N17 | C05 | C04 | 109.2° | 109.5° |
| N17 | C05 | H8 | 110.0° | 109.4° |
| C06 | C05 | C04 | 110.8° | 109.5° |
| C06 | C05 | H8 | 109.0° | 109.4° |
| C05 | C06 | H9 | 109.9° | 109.5° |
| C05 | C06 | H10 | 109.8° | 109.4° |
| C05 | C04 | C03 | 106.0° | 109.5° |
| C05 | C04 | H6 | 110.3° | 109.5° |
| C05 | C04 | H7 | 110.3° | 109.5° |
| C04 | C05 | H8 | 109.0° | 109.5° |
| C04 | C03 | O34 | 115.9° | 120.0° |
| C04 | C03 | N02 | 121.3° | 120.0° |
| C03 | C04 | H6 | 110.3° | 109.5° |
| C03 | C04 | H7 | 110.3° | 109.5° |
| O34 | C03 | N02 | 122.7° | 120.0° |
| C03 | N02 | O01 | 122.6° | 120.0° |
| C03 | N02 | H18 | 118.7° | 120.0° |
| O01 | N02 | H18 | 118.7° | 120.0° |
| N02 | O01 | H20 | 109.5° | 114.0° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.4° |
| H9 | C06 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F27 | C26 | C25 | C28 | 179.6° | 179.5° |
| F27 | C26 | C25 | C24 | 179.7° | 180.0° |
| F27 | C26 | C28 | F29 | 0.3° | 0.6° |
| F27 | C26 | C28 | C30 | 179.6° | 179.8° |
| F27 | C26 | C25 | H16 | 0.3° | 0.0° |
| C26 | C25 | C24 | H16 | 180.0° | 179.9° |
| C25 | C26 | C28 | F29 | 180.0° | 179.9° |
| C25 | C26 | C28 | C30 | 0.8° | 0.7° |
| C26 | C25 | C24 | C23 | 0.7° | 0.1° |
| C26 | C25 | C24 | H5 | 179.3° | 179.8° |
| C28 | C26 | C25 | C24 | 0.7° | 0.5° |
| C26 | C28 | F29 | C30 | 179.3° | 179.2° |
| C26 | C28 | C30 | C23 | 0.8° | 0.5° |
| C28 | C26 | C25 | H16 | 179.3° | 179.5° |
| C26 | C28 | C30 | H17 | 179.2° | 180.0° |
| C25 | C24 | C23 | H5 | 180.0° | 179.7° |
| C25 | C24 | C23 | C30 | 0.7° | 0.3° |
| C25 | C24 | C23 | C22 | 178.7° | 179.7° |
| F29 | C28 | C30 | C23 | 179.9° | 179.7° |
| F29 | C28 | C30 | H17 | 0.1° | 0.8° |
| C28 | C30 | C23 | C24 | 0.8° | 0.0° |
| C28 | C30 | C23 | H17 | 180.0° | 179.5° |
| C28 | C30 | C23 | C22 | 178.9° | 180.0° |
| C24 | C23 | C30 | C22 | 178.1° | 180.0° |
| C24 | C23 | C22 | O31 | 37.4° | 0.0° |
| C24 | C23 | C22 | N21 | 140.9° | 180.0° |
| C23 | C24 | C25 | H16 | 179.3° | 180.0° |
| C24 | C23 | C30 | H17 | 179.2° | 179.5° |
| C30 | C23 | C22 | O31 | 144.6° | 180.0° |
| C30 | C23 | C22 | N21 | 37.1° | 0.0° |
| C30 | C23 | C24 | H5 | 179.2° | 180.0° |
| C23 | C22 | O31 | N21 | 178.1° | 180.0° |
| C23 | C22 | N21 | C20 | 178.5° | 180.0° |
| C22 | C23 | C24 | H5 | 1.3° | 0.0° |
| C22 | C23 | C30 | H17 | 1.2° | 0.5° |
| C23 | C22 | N21 | H19 | 1.5° | 0.0° |
| O31 | C22 | N21 | C20 | 0.2° | 0.0° |
| O31 | C22 | N21 | H19 | 179.8° | 180.0° |
| C22 | N21 | C20 | H19 | 180.0° | 180.0° |
| C22 | N21 | C20 | C19 | 118.4° | 180.0° |
| C22 | N21 | C20 | H3 | 2.4° | 60.0° |
| C22 | N21 | C20 | H4 | 120.8° | 60.0° |
| C12 | C11 | N10 | H12 | 180.0° | 179.5° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | N10 | C09 | 0.1° | 0.8° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H1 | 179.6° | 179.8° |
| N10 | C11 | C12 | C13 | 0.4° | 0.6° |
| C11 | N10 | C09 | C14 | 0.2° | 0.5° |
| C11 | N10 | C09 | C08 | 179.9° | 179.5° |
| N10 | C11 | C12 | H13 | 179.6° | 179.5° |
| N21 | C20 | C19 | H3 | 120.8° | 120.0° |
| N21 | C20 | C19 | H4 | 120.8° | 120.0° |
| N21 | C20 | C19 | N32 | 71.3° | 85.0° |
| N21 | C20 | C19 | C18 | 112.5° | 95.0° |
| N21 | C20 | H3 | H4 | 117.4° | 120.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C09 | 0.1° | 0.2° |
| C12 | C13 | C14 | C15 | 179.4° | 179.7° |
| C13 | C12 | C11 | H12 | 179.6° | 180.0° |
| N10 | C09 | C14 | C13 | 0.2° | 0.0° |
| N10 | C09 | C14 | C08 | 179.7° | 180.0° |
| N10 | C09 | C14 | C15 | 179.7° | 180.0° |
| N10 | C09 | C08 | C07 | 179.8° | 180.0° |
| N10 | C09 | C08 | H11 | 0.2° | 0.1° |
| C09 | N10 | C11 | H12 | 179.9° | 179.7° |
| C20 | C19 | N32 | C18 | 176.9° | 180.0° |
| C20 | C19 | N32 | N33 | 177.2° | 179.7° |
| C20 | C19 | C18 | N17 | 177.4° | 180.0° |
| C19 | C20 | H3 | H4 | 117.4° | 120.0° |
| C20 | C19 | C18 | H15 | 2.6° | 0.3° |
| C19 | C20 | N21 | H19 | 61.6° | 0.1° |
| C13 | C14 | C09 | C15 | 179.4° | 179.9° |
| C13 | C14 | C09 | C08 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 0.0° | 0.0° |
| C14 | C13 | C12 | H13 | 179.7° | 180.0° |
| C14 | C09 | C08 | C07 | 0.5° | 0.1° |
| C09 | C14 | C15 | C16 | 0.6° | 0.1° |
| C09 | C14 | C13 | H1 | 179.9° | 180.0° |
| C09 | C14 | C15 | H2 | 179.4° | 180.0° |
| C14 | C09 | C08 | H11 | 179.4° | 180.0° |
| C08 | C09 | C14 | C15 | 0.7° | 0.1° |
| C09 | C08 | C07 | H11 | 180.0° | 179.9° |
| C09 | C08 | C07 | C16 | 0.3° | 0.1° |
| C09 | C08 | C07 | C06 | 179.4° | 179.9° |
| N32 | C19 | C18 | N17 | 0.6° | 0.0° |
| C19 | N32 | N33 | N17 | 0.0° | 0.4° |
| N32 | C19 | C20 | H3 | 49.5° | 35.0° |
| N32 | C19 | C20 | H4 | 167.8° | 155.0° |
| N32 | C19 | C18 | H15 | 179.4° | 179.7° |
| C18 | C19 | N32 | N33 | 0.4° | 0.2° |
| C19 | C18 | N17 | H15 | 180.0° | 179.7° |
| C19 | C18 | N17 | N33 | 0.6° | 0.3° |
| C19 | C18 | N17 | C05 | 178.9° | 179.7° |
| C18 | C19 | C20 | H3 | 126.7° | 145.0° |
| C18 | C19 | C20 | H4 | 8.3° | 25.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | C07 | 0.4° | 0.1° |
| C15 | C14 | C13 | H1 | 0.7° | 0.1° |
| C14 | C15 | C16 | H14 | 179.6° | 180.0° |
| C08 | C07 | C16 | C15 | 0.3° | 0.1° |
| C08 | C07 | C16 | C06 | 179.1° | 180.0° |
| C08 | C07 | C06 | C05 | 101.4° | 95.6° |
| C08 | C07 | C06 | H9 | 18.4° | 144.4° |
| C08 | C07 | C06 | H10 | 138.9° | 24.4° |
| C08 | C07 | C16 | H14 | 179.7° | 179.9° |
| N32 | N33 | N17 | C18 | 0.4° | 0.4° |
| N32 | N33 | N17 | C05 | 179.1° | 179.6° |
| C18 | N17 | N33 | C05 | 179.5° | 180.0° |
| C18 | N17 | C05 | C06 | 61.8° | 85.0° |
| C18 | N17 | C05 | C04 | 59.3° | 35.1° |
| C18 | N17 | C05 | H8 | 178.8° | 155.0° |
| C15 | C16 | C07 | H14 | 180.0° | 180.0° |
| C15 | C16 | C07 | C06 | 179.3° | 179.9° |
| C16 | C07 | C06 | C05 | 77.7° | 84.5° |
| C07 | C16 | C15 | H2 | 179.6° | 180.0° |
| C16 | C07 | C06 | H9 | 162.6° | 35.6° |
| C16 | C07 | C06 | H10 | 42.1° | 155.6° |
| C16 | C07 | C08 | H11 | 179.6° | 180.0° |
| C07 | C06 | C05 | N17 | 61.4° | 64.8° |
| C07 | C06 | C05 | H9 | 119.8° | 120.1° |
| C07 | C06 | C05 | H10 | 119.8° | 119.9° |
| C07 | C06 | C05 | C04 | 178.5° | 175.1° |
| C07 | C06 | C05 | H8 | 58.7° | 55.1° |
| C07 | C06 | H9 | H10 | 120.8° | 120.0° |
| C06 | C07 | C08 | H11 | 0.6° | 0.0° |
| C06 | C07 | C16 | H14 | 0.7° | 0.1° |
| N33 | N17 | C05 | C06 | 117.6° | 95.0° |
| N33 | N17 | C05 | C04 | 121.3° | 144.9° |
| N33 | N17 | C05 | H8 | 1.8° | 24.9° |
| N33 | N17 | C18 | H15 | 179.4° | 179.9° |
| N17 | C05 | C06 | C04 | 120.1° | 120.1° |
| N17 | C05 | C06 | H8 | 120.0° | 119.9° |
| N17 | C05 | C04 | H8 | 120.1° | 119.9° |
| N17 | C05 | C04 | C03 | 143.1° | 65.7° |
| N17 | C05 | C04 | H6 | 23.7° | 174.3° |
| N17 | C05 | C04 | H7 | 97.4° | 54.3° |
| N17 | C05 | C06 | H9 | 58.4° | 175.1° |
| N17 | C05 | C06 | H10 | 178.9° | 55.1° |
| C05 | N17 | C18 | H15 | 1.1° | 0.0° |
| C06 | C05 | C04 | H8 | 119.8° | 120.0° |
| C06 | C05 | C04 | C03 | 96.9° | 174.2° |
| C06 | C05 | C04 | H6 | 143.7° | 54.2° |
| C06 | C05 | C04 | H7 | 22.6° | 65.7° |
| C05 | C06 | H9 | H10 | 120.7° | 119.9° |
| C05 | C04 | C03 | H6 | 119.5° | 120.0° |
| C05 | C04 | C03 | H7 | 119.4° | 120.0° |
| C05 | C04 | C03 | O34 | 75.1° | 5.6° |
| C05 | C04 | C03 | N02 | 102.3° | 174.3° |
| C05 | C04 | H6 | H7 | 121.6° | 120.0° |
| C04 | C05 | C06 | H9 | 61.7° | 55.1° |
| C04 | C05 | C06 | H10 | 58.8° | 64.9° |
| C04 | C03 | O34 | N02 | 177.4° | 180.0° |
| C04 | C03 | N02 | O01 | 178.3° | 180.0° |
| C03 | C04 | H6 | H7 | 121.6° | 120.0° |
| C03 | C04 | C05 | H8 | 23.0° | 54.2° |
| C04 | C03 | N02 | H18 | 1.7° | 0.0° |
| O34 | C03 | N02 | O01 | 1.0° | 0.1° |
| O34 | C03 | C04 | H6 | 44.3° | 114.4° |
| O34 | C03 | C04 | H7 | 165.4° | 125.6° |
| O34 | C03 | N02 | H18 | 179.0° | 180.0° |
| C03 | N02 | O01 | H18 | 180.0° | 179.9° |
| N02 | C03 | C04 | H6 | 138.2° | 65.6° |
| N02 | C03 | C04 | H7 | 17.1° | 54.3° |
| C03 | N02 | O01 | H20 | 0.4° | 180.0° |
| H1 | C13 | C12 | H13 | 0.4° | 0.2° |
| H2 | C15 | C16 | H14 | 0.4° | 0.0° |
| H3 | C20 | N21 | H19 | 177.6° | 120.0° |
| H4 | C20 | N21 | H19 | 59.2° | 120.0° |
| H5 | C24 | C25 | H16 | 0.7° | 0.3° |
| H6 | C04 | C05 | H8 | 96.5° | 65.8° |
| H7 | C04 | C05 | H8 | 142.4° | 174.2° |
| H8 | C05 | C06 | H9 | 178.4° | 65.0° |
| H8 | C05 | C06 | H10 | 61.1° | 175.1° |
| H12 | C11 | C12 | H13 | 0.3° | 0.0° |
| H18 | N02 | O01 | H20 | 179.6° | 0.0° |
