V3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C15 | doub | 1.21Å | 1.26Å | |
| C15 | O2 | sing | 1.35Å | 1.24Å | |
| C15 | C14 | sing | 1.48Å | 1.51Å | |
| CL1 | C19 | sing | 1.74Å | 1.76Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| O4 | C10 | doub | 1.22Å | 1.21Å | |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | N4 | sing | 1.39Å | 1.42Å | |
| C18 | C17 | sing | 1.51Å | 1.60Å | |
| C18 | C23 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.35Å | 1.40Å | |
| C10 | C9 | sing | 1.42Å | 1.47Å | |
| C17 | C9 | sing | 1.50Å | 1.45Å | |
| C17 | N6 | sing | 1.46Å | 1.41Å | |
| C9 | C7 | doub | 1.35Å | 1.36Å | |
| N6 | C6 | doub | 1.29Å | 1.31Å | |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| N1 | C4 | sing | 1.36Å | 1.42Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.35Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C6 | N3 | sing | 1.38Å | 1.37Å | |
| C6 | N2 | sing | 1.38Å | 1.35Å | |
| C5 | N2 | sing | 1.38Å | 1.36Å | |
| C5 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.35Å | Aromatic |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C15 | O2 | 118.6° | 120.0° |
| O3 | C15 | C14 | 121.7° | 120.0° |
| O2 | C15 | C14 | 119.7° | 120.0° |
| C15 | O2 | H3 | 109.5° | 117.0° |
| C15 | C14 | C13 | 121.1° | 120.9° |
| C15 | C14 | C16 | 117.7° | 120.9° |
| CL1 | C19 | C20 | 119.8° | 120.0° |
| CL1 | C19 | C18 | 116.5° | 120.0° |
| C14 | C13 | C12 | 116.9° | 119.2° |
| C13 | C14 | C16 | 121.2° | 118.2° |
| C14 | C13 | H10 | 121.5° | 120.4° |
| C13 | C12 | N5 | 121.5° | 121.0° |
| C13 | C12 | H9 | 119.2° | 119.5° |
| C12 | C13 | H10 | 121.5° | 120.5° |
| C19 | C20 | C21 | 122.0° | 120.0° |
| C20 | C19 | C18 | 123.7° | 120.0° |
| C19 | C20 | H13 | 119.0° | 120.0° |
| C20 | C21 | C22 | 116.8° | 120.0° |
| C20 | C21 | H14 | 121.6° | 120.0° |
| C21 | C20 | H13 | 119.0° | 120.0° |
| C14 | C16 | C11 | 117.4° | 119.0° |
| C14 | C16 | H11 | 121.3° | 120.5° |
| C19 | C18 | C17 | 123.0° | 120.0° |
| C19 | C18 | C23 | 111.7° | 120.0° |
| O4 | C10 | N4 | 120.4° | 120.1° |
| O4 | C10 | C9 | 126.1° | 119.9° |
| C21 | C22 | C23 | 119.5° | 120.1° |
| C21 | C22 | H15 | 120.3° | 119.9° |
| C22 | C21 | H14 | 121.6° | 120.1° |
| C12 | N5 | C11 | 120.7° | 122.0° |
| N5 | C12 | H9 | 119.3° | 119.5° |
| C16 | C11 | N5 | 122.2° | 120.7° |
| C16 | C11 | N4 | 121.8° | 119.6° |
| C11 | C16 | H11 | 121.3° | 120.5° |
| N5 | C11 | N4 | 116.0° | 119.7° |
| C11 | N4 | C10 | 123.5° | 120.0° |
| C11 | N4 | H2 | 118.3° | 120.0° |
| C17 | C18 | C23 | 125.2° | 120.0° |
| C18 | C17 | C9 | 101.9° | 109.2° |
| C18 | C17 | N6 | 98.9° | 109.0° |
| C18 | C17 | H12 | 109.7° | 109.0° |
| C18 | C23 | C22 | 126.2° | 120.0° |
| C18 | C23 | H16 | 116.9° | 120.0° |
| C22 | C23 | H16 | 116.9° | 120.0° |
| C23 | C22 | H15 | 120.2° | 120.0° |
| N4 | C10 | C9 | 110.5° | 120.0° |
| C10 | N4 | H2 | 118.2° | 120.0° |
| C10 | C9 | C17 | 116.4° | 119.4° |
| C10 | C9 | C7 | 122.0° | 119.6° |
| C9 | C17 | N6 | 120.2° | 111.3° |
| C17 | C9 | C7 | 121.6° | 121.0° |
| C9 | C17 | H12 | 111.8° | 109.1° |
| C17 | N6 | C6 | 113.9° | 122.7° |
| N6 | C17 | H12 | 112.4° | 109.2° |
| C9 | C7 | N3 | 113.8° | 119.6° |
| C9 | C7 | C8 | 130.3° | 120.1° |
| N6 | C6 | N3 | 124.5° | 121.3° |
| N6 | C6 | N2 | 124.8° | 119.4° |
| C25 | C24 | C4 | 119.4° | 119.8° |
| C24 | C25 | C1 | 118.4° | 120.4° |
| C25 | C24 | H17 | 120.3° | 120.1° |
| C24 | C25 | H18 | 120.8° | 119.8° |
| C24 | C4 | N1 | 133.5° | 133.7° |
| C24 | C4 | C3 | 119.1° | 119.8° |
| C4 | C24 | H17 | 120.3° | 120.1° |
| C25 | C1 | F1 | 118.5° | 119.8° |
| C25 | C1 | C2 | 123.6° | 120.4° |
| C1 | C25 | H18 | 120.8° | 119.8° |
| C4 | N1 | C5 | 107.7° | 108.7° |
| N1 | C4 | C3 | 107.4° | 106.6° |
| N1 | C5 | N2 | 129.4° | 124.9° |
| N1 | C5 | O1 | 108.1° | 110.1° |
| C4 | C3 | C2 | 122.8° | 119.8° |
| C4 | C3 | O1 | 105.4° | 106.4° |
| N3 | C7 | C8 | 115.6° | 120.2° |
| C7 | N3 | C6 | 124.3° | 119.6° |
| C7 | N3 | H1 | 117.8° | 120.2° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| N3 | C6 | N2 | 110.6° | 119.3° |
| C6 | N3 | H1 | 117.8° | 120.2° |
| C6 | N2 | C5 | 119.1° | 120.0° |
| C6 | N2 | H4 | 120.5° | 120.0° |
| N2 | C5 | O1 | 122.3° | 124.9° |
| C5 | N2 | H4 | 120.5° | 120.0° |
| C5 | O1 | C3 | 111.3° | 108.2° |
| F1 | C1 | C2 | 117.9° | 119.8° |
| C1 | C2 | C3 | 116.5° | 119.9° |
| C1 | C2 | H5 | 121.7° | 120.1° |
| C2 | C3 | O1 | 131.7° | 133.8° |
| C3 | C2 | H5 | 121.8° | 120.0° |
| H8 | C8 | H7 | 109.5° | 109.4° |
| H8 | C8 | H6 | 109.5° | 109.4° |
| H7 | C8 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C15 | O2 | C14 | 178.5° | 180.0° |
| O3 | C15 | C14 | C13 | 19.4° | 180.0° |
| O3 | C15 | C14 | C16 | 163.5° | 0.0° |
| O3 | C15 | O2 | H3 | 0.0° | 0.0° |
| O2 | C15 | C14 | C13 | 159.1° | 0.0° |
| O2 | C15 | C14 | C16 | 18.0° | 180.0° |
| C15 | C14 | C13 | C16 | 177.0° | 180.0° |
| C15 | C14 | C13 | C12 | 177.6° | 180.0° |
| C15 | C14 | C16 | C11 | 180.0° | 179.8° |
| C14 | C15 | O2 | H3 | 178.5° | 180.0° |
| C15 | C14 | C13 | H10 | 2.4° | 0.0° |
| C15 | C14 | C16 | H11 | 0.0° | 0.3° |
| CL1 | C19 | C20 | C18 | 178.1° | 179.8° |
| CL1 | C19 | C20 | C21 | 179.4° | 179.9° |
| CL1 | C19 | C18 | C17 | 1.5° | 0.2° |
| CL1 | C19 | C18 | C23 | 179.4° | 179.7° |
| CL1 | C19 | C20 | H13 | 0.7° | 0.2° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | N5 | 1.6° | 0.0° |
| C13 | C14 | C16 | C11 | 2.9° | 0.2° |
| C14 | C13 | C12 | H9 | 178.4° | 179.7° |
| C13 | C14 | C16 | H11 | 177.1° | 179.7° |
| C12 | C13 | C14 | C16 | 0.6° | 0.0° |
| C13 | C12 | N5 | H9 | 180.0° | 179.7° |
| C13 | C12 | N5 | C11 | 1.3° | 0.2° |
| C19 | C20 | C21 | H13 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 1.8° | 0.0° |
| C20 | C19 | C18 | C17 | 179.6° | 180.0° |
| C20 | C19 | C18 | C23 | 1.2° | 0.5° |
| C19 | C20 | C21 | H14 | 178.2° | 180.0° |
| C21 | C20 | C19 | C18 | 1.3° | 0.2° |
| C20 | C21 | C22 | H14 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 2.3° | 0.0° |
| C20 | C21 | C22 | H15 | 177.6° | 180.0° |
| C14 | C16 | C11 | H11 | 180.0° | 180.0° |
| C14 | C16 | C11 | N5 | 3.2° | 0.5° |
| C14 | C16 | C11 | N4 | 177.1° | 180.0° |
| C16 | C14 | C13 | H10 | 179.4° | 180.0° |
| C19 | C18 | C17 | C23 | 179.0° | 179.5° |
| C19 | C18 | C23 | C22 | 2.0° | 0.5° |
| C19 | C18 | C17 | C9 | 153.2° | 167.8° |
| C19 | C18 | C17 | N6 | 83.1° | 70.4° |
| C19 | C18 | C23 | H16 | 178.0° | 179.8° |
| C18 | C19 | C20 | H13 | 178.7° | 179.9° |
| C19 | C18 | C17 | H12 | 34.7° | 48.8° |
| O4 | C10 | N4 | C11 | 11.1° | 6.4° |
| O4 | C10 | N4 | C9 | 161.5° | 180.0° |
| O4 | C10 | C9 | C17 | 34.8° | 173.8° |
| O4 | C10 | C9 | C7 | 147.9° | 5.8° |
| O4 | C10 | N4 | H2 | 168.9° | 173.6° |
| C21 | C22 | C23 | C18 | 2.7° | 0.3° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | H16 | 177.3° | 180.0° |
| C22 | C21 | C20 | H13 | 178.3° | 179.7° |
| C12 | N5 | C11 | C16 | 1.1° | 0.5° |
| C12 | N5 | C11 | N4 | 179.2° | 180.0° |
| N5 | C12 | C13 | H10 | 178.4° | 179.9° |
| C16 | C11 | N5 | N4 | 179.7° | 179.5° |
| C16 | C11 | N4 | C10 | 47.1° | 21.6° |
| C16 | C11 | N4 | H2 | 133.0° | 158.4° |
| N5 | C11 | N4 | C10 | 133.3° | 158.9° |
| C11 | N5 | C12 | H9 | 178.6° | 180.0° |
| N5 | C11 | C16 | H11 | 176.8° | 179.5° |
| N5 | C11 | N4 | H2 | 46.7° | 21.1° |
| C11 | N4 | C10 | H2 | 180.0° | 180.0° |
| C11 | N4 | C10 | C9 | 172.7° | 173.6° |
| N4 | C11 | C16 | H11 | 2.9° | 0.1° |
| C17 | C18 | C23 | C22 | 178.9° | 180.0° |
| C18 | C17 | C9 | C10 | 85.8° | 75.8° |
| C18 | C17 | C9 | N6 | 107.9° | 120.3° |
| C18 | C17 | C9 | H12 | 117.0° | 119.0° |
| C18 | C17 | N6 | H12 | 115.7° | 119.0° |
| C18 | C17 | C9 | C7 | 96.9° | 104.7° |
| C18 | C17 | N6 | C6 | 96.2° | 104.5° |
| C17 | C18 | C23 | H16 | 1.1° | 0.3° |
| C18 | C23 | C22 | H16 | 180.0° | 179.7° |
| C23 | C18 | C17 | C9 | 25.8° | 12.7° |
| C23 | C18 | C17 | N6 | 97.9° | 109.1° |
| C18 | C23 | C22 | H15 | 177.3° | 179.8° |
| C23 | C18 | C17 | H12 | 144.3° | 131.8° |
| C23 | C22 | C21 | H14 | 177.6° | 180.0° |
| N4 | C10 | C9 | C17 | 125.4° | 6.2° |
| N4 | C10 | C9 | C7 | 51.8° | 174.2° |
| C10 | C9 | C17 | C7 | 177.3° | 179.6° |
| C10 | C9 | C17 | N6 | 166.3° | 163.9° |
| C10 | C9 | C7 | N3 | 177.3° | 179.5° |
| C10 | C9 | C7 | C8 | 8.9° | 0.5° |
| C10 | C9 | C17 | H12 | 31.2° | 43.3° |
| C9 | C10 | N4 | H2 | 7.3° | 6.4° |
| C9 | C17 | N6 | H12 | 134.8° | 120.5° |
| C9 | C17 | N6 | C6 | 13.3° | 16.0° |
| C17 | C9 | C7 | N3 | 0.2° | 0.1° |
| C17 | C9 | C7 | C8 | 174.0° | 179.9° |
| N6 | C17 | C9 | C7 | 11.0° | 15.7° |
| C17 | N6 | C6 | N3 | 5.6° | 0.4° |
| C17 | N6 | C6 | N2 | 177.9° | 179.9° |
| C9 | C7 | N3 | C8 | 174.8° | 180.0° |
| C9 | C7 | N3 | C6 | 8.5° | 17.2° |
| C9 | C7 | C8 | H8 | 180.0° | 180.0° |
| C9 | C7 | C8 | H7 | 60.0° | 60.0° |
| C9 | C7 | C8 | H6 | 60.0° | 60.1° |
| C7 | C9 | C17 | H12 | 146.0° | 136.3° |
| C9 | C7 | N3 | H1 | 171.5° | 162.9° |
| N6 | C6 | N3 | C7 | 5.8° | 17.5° |
| N6 | C6 | N3 | N2 | 176.9° | 179.8° |
| N6 | C6 | N2 | C5 | 2.7° | 0.2° |
| N6 | C6 | N2 | H4 | 177.3° | 179.7° |
| C6 | N6 | C17 | H12 | 148.1° | 136.5° |
| N6 | C6 | N3 | H1 | 174.2° | 162.6° |
| C25 | C24 | C4 | H17 | 180.0° | 179.5° |
| C24 | C25 | C1 | H18 | 180.0° | 179.5° |
| C25 | C24 | C4 | N1 | 178.4° | 179.8° |
| C25 | C24 | C4 | C3 | 4.4° | 0.3° |
| C24 | C25 | C1 | F1 | 179.0° | 179.8° |
| C24 | C25 | C1 | C2 | 2.9° | 0.5° |
| C4 | C24 | C25 | C1 | 4.9° | 0.5° |
| C24 | C4 | N1 | C3 | 177.5° | 180.0° |
| C24 | C4 | N1 | C5 | 178.9° | 180.0° |
| C24 | C4 | C3 | C2 | 1.7° | 0.0° |
| C24 | C4 | C3 | O1 | 179.9° | 180.0° |
| C4 | C24 | C25 | H18 | 175.1° | 180.0° |
| C25 | C1 | F1 | C2 | 178.2° | 179.7° |
| C25 | C1 | C2 | C3 | 0.3° | 0.2° |
| C25 | C1 | C2 | H5 | 179.7° | 179.7° |
| C1 | C25 | C24 | H17 | 175.2° | 180.0° |
| C4 | N1 | C5 | N2 | 175.3° | 180.0° |
| C4 | N1 | C5 | O1 | 0.0° | 0.0° |
| N1 | C4 | C3 | C2 | 179.6° | 180.0° |
| N1 | C4 | C3 | O1 | 2.2° | 0.0° |
| N1 | C4 | C24 | H17 | 1.5° | 0.2° |
| C5 | N1 | C4 | C3 | 1.4° | 0.0° |
| N1 | C5 | N2 | C6 | 4.3° | 179.9° |
| N1 | C5 | N2 | O1 | 174.8° | 180.0° |
| N1 | C5 | O1 | C3 | 1.5° | 0.1° |
| N1 | C5 | N2 | H4 | 175.6° | 0.0° |
| C4 | C3 | O1 | C5 | 2.3° | 0.1° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | O1 | 177.7° | 179.9° |
| C4 | C3 | C2 | H5 | 179.7° | 179.9° |
| C3 | C4 | C24 | H17 | 175.7° | 179.8° |
| C7 | N3 | C6 | H1 | 180.0° | 179.9° |
| C7 | N3 | C6 | N2 | 171.1° | 162.3° |
| N3 | C7 | C8 | H8 | 6.3° | 0.0° |
| N3 | C7 | C8 | H7 | 126.3° | 120.0° |
| N3 | C7 | C8 | H6 | 113.7° | 120.0° |
| C8 | C7 | N3 | C6 | 176.8° | 162.8° |
| C7 | C8 | H8 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | H6 | 120.0° | 120.1° |
| C8 | C7 | N3 | H1 | 3.3° | 17.2° |
| N3 | C6 | N2 | C5 | 174.3° | 180.0° |
| N3 | C6 | N2 | H4 | 5.8° | 0.1° |
| C6 | N2 | C5 | H4 | 180.0° | 179.9° |
| C6 | N2 | C5 | O1 | 179.1° | 0.1° |
| N2 | C6 | N3 | H1 | 8.9° | 17.7° |
| N2 | C5 | O1 | C3 | 177.2° | 179.9° |
| C5 | O1 | C3 | C2 | 179.7° | 180.0° |
| O1 | C5 | N2 | H4 | 0.9° | 180.0° |
| F1 | C1 | C2 | C3 | 178.4° | 180.0° |
| F1 | C1 | C2 | H5 | 1.6° | 0.0° |
| F1 | C1 | C25 | H18 | 1.0° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | O1 | 177.3° | 180.0° |
| C2 | C1 | C25 | H18 | 177.1° | 180.0° |
| O1 | C3 | C2 | H5 | 2.7° | 0.0° |
| H16 | C23 | C22 | H15 | 2.7° | 0.0° |
| H15 | C22 | C21 | H14 | 2.4° | 0.1° |
| H14 | C21 | C20 | H13 | 1.8° | 0.3° |
| H8 | C8 | H7 | H6 | 120.0° | 120.0° |
| H9 | C12 | C13 | H10 | 1.6° | 0.3° |
| H17 | C24 | C25 | H18 | 4.8° | 0.5° |
