VBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C20 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| F2 | C4 | sing | 1.35Å | 1.35Å | |
| C17 | N5 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| N5 | C10 | sing | 1.38Å | 1.38Å | |
| O2 | C5 | sing | 1.36Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | N4 | sing | 1.35Å | 1.37Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C9 | sing | 1.40Å | 1.41Å | |
| N4 | C14 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.35Å | |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.39Å | 1.35Å | |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | C16 | trip | 1.17Å | 1.18Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.05Å | 1.06Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 60.3° | 60.0° |
| C19 | C20 | C18 | 60.3° | 60.0° |
| C20 | C19 | H16 | 120.0° | 117.5° |
| C20 | C19 | H17 | 120.0° | 117.5° |
| C19 | C20 | H18 | 119.9° | 117.5° |
| C19 | C20 | H19 | 120.0° | 117.5° |
| C19 | C18 | C20 | 59.4° | 60.1° |
| C19 | C18 | C17 | 118.2° | 117.5° |
| C19 | C18 | H15 | 116.4° | 117.4° |
| C18 | C19 | H16 | 120.0° | 117.5° |
| C18 | C19 | H17 | 120.0° | 117.5° |
| C20 | C18 | C17 | 118.2° | 117.5° |
| C20 | C18 | H15 | 116.4° | 117.5° |
| C18 | C20 | H18 | 119.9° | 117.5° |
| C18 | C20 | H19 | 119.9° | 117.5° |
| C18 | C17 | N5 | 113.7° | 109.5° |
| C18 | C17 | H13 | 108.4° | 109.4° |
| C18 | C17 | H14 | 108.4° | 109.5° |
| C17 | C18 | H15 | 116.3° | 115.5° |
| F2 | C4 | C5 | 118.7° | 120.0° |
| F2 | C4 | C3 | 119.3° | 120.0° |
| C17 | N5 | C12 | 117.5° | 111.0° |
| C17 | N5 | C10 | 121.8° | 111.0° |
| N5 | C17 | H13 | 108.4° | 109.5° |
| N5 | C17 | H14 | 108.4° | 109.5° |
| C13 | C12 | N5 | 110.8° | 109.3° |
| C13 | C12 | C11 | 111.5° | 109.3° |
| C13 | C12 | H4 | 106.0° | 109.4° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| N5 | C12 | C11 | 115.3° | 110.3° |
| C12 | N5 | C10 | 120.6° | 112.1° |
| N5 | C12 | H4 | 106.5° | 109.2° |
| C12 | C11 | O1 | 120.2° | 120.3° |
| C12 | C11 | N4 | 118.4° | 119.4° |
| C11 | C12 | H4 | 106.1° | 109.4° |
| N5 | C10 | N3 | 119.0° | 120.9° |
| N5 | C10 | C9 | 120.1° | 120.3° |
| O2 | C5 | C4 | 120.6° | 120.0° |
| O2 | C5 | C6 | 121.4° | 120.0° |
| C5 | O2 | H11 | 109.5° | 113.9° |
| C5 | C4 | C3 | 122.0° | 120.0° |
| C4 | C5 | C6 | 118.0° | 120.0° |
| C4 | C3 | C2 | 118.7° | 120.0° |
| C4 | C3 | H9 | 120.6° | 120.0° |
| O1 | C11 | N4 | 121.4° | 120.3° |
| C11 | N4 | C9 | 122.4° | 118.3° |
| C11 | N4 | C14 | 118.6° | 120.9° |
| C5 | C6 | F1 | 119.2° | 120.0° |
| C5 | C6 | C1 | 121.8° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C3 | C2 | N1 | 121.0° | 120.0° |
| C2 | C3 | H9 | 120.6° | 120.0° |
| N3 | C10 | C9 | 120.9° | 118.8° |
| C10 | N3 | C7 | 117.1° | 120.4° |
| C10 | C9 | N4 | 120.6° | 119.7° |
| C10 | C9 | C8 | 117.1° | 119.0° |
| N3 | C7 | N1 | 118.9° | 119.0° |
| N3 | C7 | N2 | 125.6° | 122.0° |
| C9 | N4 | C14 | 118.9° | 120.9° |
| N4 | C9 | C8 | 122.4° | 121.3° |
| N4 | C14 | C15 | 113.0° | 109.5° |
| N4 | C14 | H1 | 108.5° | 109.5° |
| N4 | C14 | H2 | 108.6° | 109.5° |
| C9 | C8 | N2 | 121.8° | 118.7° |
| C9 | C8 | H3 | 119.1° | 120.6° |
| F1 | C6 | C1 | 119.1° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C6 | C1 | H10 | 120.5° | 120.0° |
| C1 | C2 | N1 | 118.5° | 120.0° |
| C2 | C1 | H10 | 120.5° | 120.0° |
| C2 | N1 | C7 | 130.4° | 120.0° |
| C2 | N1 | H8 | 114.8° | 119.9° |
| C14 | C15 | C16 | 178.6° | 180.0° |
| C15 | C14 | H1 | 108.6° | 109.5° |
| C15 | C14 | H2 | 108.6° | 109.4° |
| N1 | C7 | N2 | 115.6° | 119.0° |
| C7 | N1 | H8 | 114.8° | 120.1° |
| C7 | N2 | C8 | 117.6° | 121.0° |
| N2 | C8 | H3 | 119.2° | 120.6° |
| C15 | C16 | H12 | 180.0° | 180.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.4° | 115.5° |
| H18 | C20 | H19 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H16 | 109.5° | 107.5° |
| C20 | C19 | C18 | H17 | 109.5° | 107.5° |
| C19 | C20 | C18 | H18 | 109.6° | 107.4° |
| C19 | C20 | C18 | H19 | 109.6° | 107.5° |
| C20 | C19 | C18 | C17 | 107.8° | 107.5° |
| C20 | C19 | C18 | H15 | 106.4° | 107.5° |
| C20 | C19 | H16 | H17 | 144.6° | 145.7° |
| C19 | C20 | H18 | H19 | 144.6° | 145.6° |
| C19 | C18 | C17 | H15 | 145.8° | 145.6° |
| C19 | C18 | C17 | N5 | 107.0° | 175.1° |
| C19 | C18 | C17 | H13 | 13.7° | 64.9° |
| C19 | C18 | C17 | H14 | 132.4° | 55.0° |
| C18 | C19 | H16 | H17 | 144.6° | 145.7° |
| C20 | C18 | C17 | H15 | 145.7° | 145.7° |
| C20 | C18 | C17 | N5 | 175.4° | 116.2° |
| C20 | C18 | C17 | H13 | 54.8° | 3.8° |
| C20 | C18 | C17 | H14 | 64.0° | 123.7° |
| C18 | C20 | H18 | H19 | 144.6° | 145.8° |
| C18 | C17 | N5 | H13 | 120.6° | 120.0° |
| C18 | C17 | N5 | H14 | 120.6° | 120.1° |
| C18 | C17 | N5 | C12 | 128.7° | 66.6° |
| C18 | C17 | N5 | C10 | 52.1° | 168.0° |
| C18 | C17 | H13 | H14 | 118.1° | 120.0° |
| C17 | C18 | C19 | H16 | 142.7° | 0.1° |
| C17 | C18 | C19 | H17 | 1.7° | 145.0° |
| C17 | C18 | C20 | H18 | 1.7° | 145.0° |
| C17 | C18 | C20 | H19 | 142.6° | 0.1° |
| F2 | C4 | C5 | O2 | 0.1° | 0.3° |
| F2 | C4 | C5 | C3 | 179.9° | 179.8° |
| F2 | C4 | C5 | C6 | 179.8° | 179.8° |
| F2 | C4 | C3 | C2 | 179.9° | 179.7° |
| F2 | C4 | C3 | H9 | 0.1° | 0.1° |
| C17 | N5 | C12 | C13 | 70.4° | 55.0° |
| C17 | N5 | C12 | C10 | 179.2° | 124.8° |
| C17 | N5 | C12 | C11 | 161.8° | 175.3° |
| C17 | N5 | C10 | N3 | 11.7° | 19.9° |
| C17 | N5 | C10 | C9 | 169.6° | 160.3° |
| C17 | N5 | C12 | H4 | 44.5° | 64.6° |
| N5 | C17 | H13 | H14 | 118.0° | 120.0° |
| N5 | C17 | C18 | H15 | 38.9° | 29.5° |
| C13 | C12 | N5 | C11 | 127.8° | 120.2° |
| C13 | C12 | N5 | H4 | 114.8° | 119.6° |
| C13 | C12 | C11 | H4 | 114.9° | 119.7° |
| C13 | C12 | N5 | C10 | 108.9° | 69.7° |
| C13 | C12 | C11 | O1 | 67.1° | 95.0° |
| C13 | C12 | C11 | N4 | 112.2° | 85.3° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| N5 | C12 | C11 | H4 | 117.6° | 120.1° |
| N5 | C12 | C11 | O1 | 165.4° | 144.8° |
| N5 | C12 | C11 | N4 | 15.3° | 35.0° |
| C12 | N5 | C10 | N3 | 167.6° | 144.7° |
| C12 | N5 | C10 | C9 | 11.2° | 35.6° |
| N5 | C12 | C13 | H5 | 180.0° | 60.2° |
| N5 | C12 | C13 | H6 | 60.0° | 179.7° |
| N5 | C12 | C13 | H7 | 60.0° | 59.8° |
| C12 | N5 | C17 | H13 | 8.0° | 173.4° |
| C12 | N5 | C17 | H14 | 110.7° | 53.4° |
| C11 | C12 | N5 | C10 | 19.0° | 50.5° |
| C12 | C11 | O1 | N4 | 179.3° | 179.7° |
| C12 | C11 | N4 | C9 | 4.2° | 1.3° |
| C12 | C11 | N4 | C14 | 176.1° | 178.7° |
| C11 | C12 | C13 | H5 | 50.1° | 60.6° |
| C11 | C12 | C13 | H6 | 170.1° | 59.5° |
| C11 | C12 | C13 | H7 | 69.9° | 179.5° |
| N5 | C10 | N3 | C9 | 178.8° | 179.7° |
| N5 | C10 | N3 | C7 | 179.0° | 179.6° |
| N5 | C10 | C9 | N4 | 1.0° | 0.6° |
| N5 | C10 | C9 | C8 | 179.4° | 179.5° |
| C10 | N5 | C12 | H4 | 136.3° | 170.7° |
| C10 | N5 | C17 | H13 | 172.7° | 48.1° |
| C10 | N5 | C17 | H14 | 68.5° | 71.9° |
| O2 | C5 | C4 | C6 | 180.0° | 180.0° |
| O2 | C5 | C4 | C3 | 180.0° | 179.9° |
| O2 | C5 | C6 | F1 | 0.1° | 0.0° |
| O2 | C5 | C6 | C1 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | F1 | 179.9° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H9 | 179.9° | 180.0° |
| C4 | C5 | O2 | H11 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | N1 | 179.6° | 180.0° |
| O1 | C11 | N4 | C9 | 176.5° | 178.4° |
| O1 | C11 | N4 | C14 | 3.2° | 1.6° |
| O1 | C11 | C12 | H4 | 47.8° | 24.7° |
| C11 | N4 | C9 | C10 | 4.5° | 17.4° |
| C11 | N4 | C9 | C14 | 179.7° | 180.0° |
| C11 | N4 | C9 | C8 | 176.0° | 162.4° |
| C11 | N4 | C14 | C15 | 92.6° | 90.0° |
| C11 | N4 | C14 | H1 | 146.8° | 150.0° |
| C11 | N4 | C14 | H2 | 27.9° | 30.0° |
| N4 | C11 | C12 | H4 | 132.9° | 155.0° |
| C5 | C6 | F1 | C1 | 179.9° | 179.9° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C5 | C6 | C1 | H10 | 179.7° | 180.0° |
| C6 | C5 | O2 | H11 | 0.0° | 90.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C3 | C2 | C1 | N1 | 179.6° | 179.9° |
| C3 | C2 | N1 | C7 | 6.2° | 38.0° |
| C3 | C2 | N1 | H8 | 173.8° | 142.0° |
| C3 | C2 | C1 | H10 | 179.8° | 179.9° |
| N3 | C10 | C9 | N4 | 179.8° | 179.6° |
| N3 | C10 | C9 | C8 | 0.7° | 0.2° |
| C10 | N3 | C7 | N1 | 179.3° | 180.0° |
| C10 | N3 | C7 | N2 | 0.5° | 0.1° |
| C9 | C10 | N3 | C7 | 0.2° | 0.1° |
| C10 | C9 | N4 | C8 | 179.5° | 179.9° |
| C10 | C9 | N4 | C14 | 175.2° | 162.6° |
| C10 | C9 | C8 | N2 | 0.4° | 0.2° |
| C10 | C9 | C8 | H3 | 179.6° | 179.8° |
| N3 | C7 | N1 | C2 | 15.6° | 174.3° |
| N3 | C7 | N1 | N2 | 179.0° | 179.9° |
| N3 | C7 | N2 | C8 | 0.7° | 0.2° |
| N3 | C7 | N1 | H8 | 164.4° | 5.7° |
| C9 | N4 | C14 | C15 | 87.6° | 90.0° |
| N4 | C9 | C8 | N2 | 180.0° | 179.7° |
| C9 | N4 | C14 | H1 | 32.9° | 30.0° |
| C9 | N4 | C14 | H2 | 151.9° | 150.0° |
| N4 | C9 | C8 | H3 | 0.0° | 0.3° |
| C14 | N4 | C9 | C8 | 4.3° | 17.6° |
| N4 | C14 | C15 | H1 | 120.5° | 120.0° |
| N4 | C14 | C15 | H2 | 120.5° | 120.0° |
| N4 | C14 | C15 | C16 | 25.8° | 53.1° |
| N4 | C14 | H1 | H2 | 118.4° | 120.0° |
| C9 | C8 | N2 | C7 | 0.2° | 0.0° |
| C9 | C8 | N2 | H3 | 180.0° | 180.0° |
| F1 | C6 | C1 | C2 | 179.9° | 180.0° |
| F1 | C6 | C1 | H10 | 0.1° | 0.0° |
| C6 | C1 | C2 | H10 | 180.0° | 180.0° |
| C6 | C1 | C2 | N1 | 179.8° | 180.0° |
| C1 | C2 | N1 | C7 | 173.4° | 141.9° |
| C1 | C2 | N1 | H8 | 6.6° | 38.1° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C2 | N1 | C7 | H8 | 180.0° | 180.0° |
| C2 | N1 | C7 | N2 | 163.3° | 5.8° |
| N1 | C2 | C3 | H9 | 0.4° | 0.1° |
| N1 | C2 | C1 | H10 | 0.2° | 0.0° |
| C15 | C14 | H1 | H2 | 118.4° | 120.0° |
| C14 | C15 | C16 | H12 | 162.4° | 173.5° |
| N1 | C7 | N2 | C8 | 179.6° | 179.9° |
| C7 | N2 | C8 | H3 | 179.8° | 180.0° |
| N2 | C7 | N1 | H8 | 16.7° | 174.2° |
| C16 | C15 | C14 | H1 | 146.4° | 66.9° |
| C16 | C15 | C14 | H2 | 94.7° | 173.1° |
| H4 | C12 | C13 | H5 | 64.8° | 179.7° |
| H4 | C12 | C13 | H6 | 55.1° | 60.3° |
| H4 | C12 | C13 | H7 | 175.1° | 59.7° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H13 | C17 | C18 | H15 | 159.5° | 149.5° |
| H14 | C17 | C18 | H15 | 81.8° | 90.6° |
| H15 | C18 | C19 | H16 | 3.1° | 145.0° |
| H15 | C18 | C19 | H17 | 144.0° | 0.0° |
| H15 | C18 | C20 | H18 | 144.0° | 0.0° |
| H15 | C18 | C20 | H19 | 3.1° | 145.1° |
| H16 | C19 | C20 | H18 | 140.9° | 145.0° |
| H16 | C19 | C20 | H19 | 0.0° | 0.0° |
| H17 | C19 | C20 | H18 | 0.0° | 0.0° |
| H17 | C19 | C20 | H19 | 140.9° | 145.0° |
