VDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | N6 | sing | 1.46Å | 1.45Å | |
| C19 | C20 | sing | 1.50Å | 1.51Å | |
| N6 | C17 | sing | 1.40Å | 1.39Å | |
| O3 | C20 | doub | 1.21Å | 1.23Å | |
| C20 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| O2 | C9 | doub | 1.22Å | 1.23Å | |
| N2 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.41Å | 1.41Å | |
| C10 | C14 | doub | 1.39Å | 1.39Å | |
| C11 | N3 | doub | 1.31Å | 1.31Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | N4 | sing | 1.35Å | 1.39Å | |
| N3 | C12 | sing | 1.34Å | 1.35Å | |
| N4 | C12 | sing | 1.37Å | 1.38Å | |
| N4 | N5 | sing | 1.40Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | |
| N5 | C16 | sing | 1.35Å | 1.35Å | |
| C13 | C16 | sing | 1.40Å | 1.39Å | |
| C16 | O1 | doub | 1.22Å | 1.27Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | N6 | 118.5° | 109.7° |
| C18 | C19 | C20 | 113.9° | 110.0° |
| C19 | C18 | H20 | 107.2° | 109.4° |
| C19 | C18 | H19 | 107.2° | 109.4° |
| C18 | C19 | H22 | 108.4° | 109.4° |
| C18 | C19 | H21 | 108.3° | 109.4° |
| C18 | N6 | C17 | 128.0° | 119.8° |
| N6 | C18 | H20 | 107.2° | 109.9° |
| N6 | C18 | H19 | 107.2° | 109.2° |
| C18 | N6 | H18 | 104.6° | 119.9° |
| C19 | C20 | O3 | 121.9° | 119.7° |
| C19 | C20 | N1 | 116.4° | 120.5° |
| C20 | C19 | H22 | 108.3° | 109.3° |
| C20 | C19 | H21 | 108.3° | 109.4° |
| N6 | C17 | C8 | 119.5° | 119.9° |
| N6 | C17 | C4 | 120.2° | 119.9° |
| C17 | N6 | H18 | 104.7° | 120.4° |
| O3 | C20 | N1 | 121.3° | 119.8° |
| C20 | N1 | C3 | 120.5° | 120.6° |
| C20 | N1 | C2 | 121.7° | 119.8° |
| C8 | C17 | C4 | 120.2° | 120.2° |
| C17 | C8 | C7 | 120.4° | 119.9° |
| C17 | C8 | H10 | 119.8° | 120.1° |
| C17 | C4 | C3 | 122.7° | 120.4° |
| C17 | C4 | C5 | 118.3° | 119.9° |
| C8 | C7 | C6 | 119.9° | 119.9° |
| C8 | C7 | H9 | 120.1° | 120.0° |
| C7 | C8 | H10 | 119.8° | 120.0° |
| C3 | N1 | C2 | 117.5° | 119.7° |
| N1 | C3 | C4 | 114.7° | 110.0° |
| N1 | C3 | H7 | 108.2° | 109.4° |
| N1 | C3 | H6 | 108.2° | 109.4° |
| N1 | C2 | C1 | 113.2° | 109.5° |
| N1 | C2 | H5 | 108.6° | 109.4° |
| N1 | C2 | H4 | 108.6° | 109.5° |
| C3 | C4 | C5 | 118.9° | 119.7° |
| C4 | C3 | H7 | 108.1° | 109.4° |
| C4 | C3 | H6 | 108.1° | 109.4° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | H8 | 119.4° | 120.0° |
| C7 | C6 | C5 | 119.8° | 120.0° |
| C7 | C6 | N2 | 123.8° | 120.0° |
| C6 | C7 | H9 | 120.0° | 120.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C5 | C6 | N2 | 116.4° | 119.9° |
| C6 | C5 | H8 | 119.4° | 120.0° |
| C6 | N2 | C9 | 127.4° | 120.0° |
| C6 | N2 | H11 | 116.2° | 120.1° |
| O2 | C9 | N2 | 123.9° | 120.0° |
| O2 | C9 | C10 | 120.0° | 120.0° |
| N2 | C9 | C10 | 115.8° | 120.0° |
| C9 | N2 | H11 | 116.3° | 120.0° |
| C9 | C10 | C11 | 118.4° | 120.6° |
| C9 | C10 | C14 | 122.3° | 120.5° |
| C11 | C10 | C14 | 119.3° | 118.9° |
| C10 | C11 | N3 | 123.7° | 119.9° |
| C10 | C11 | H12 | 118.2° | 120.0° |
| C10 | C14 | C15 | 123.5° | 120.5° |
| C10 | C14 | N4 | 116.5° | 119.0° |
| C11 | N3 | C12 | 117.3° | 121.1° |
| N3 | C11 | H12 | 118.2° | 120.1° |
| C15 | C14 | N4 | 120.0° | 120.5° |
| C14 | C15 | H15 | 109.5° | 109.4° |
| C14 | C15 | H16 | 109.4° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.4° |
| C14 | N4 | C12 | 120.4° | 120.2° |
| C14 | N4 | N5 | 130.8° | 131.8° |
| N3 | C12 | N4 | 122.9° | 120.9° |
| N3 | C12 | C13 | 130.2° | 131.6° |
| C12 | N4 | N5 | 108.8° | 108.0° |
| N4 | C12 | C13 | 106.9° | 107.5° |
| N4 | N5 | C16 | 108.1° | 108.4° |
| N4 | N5 | H17 | 126.0° | 125.8° |
| C12 | C13 | C16 | 107.7° | 107.7° |
| C12 | C13 | H13 | 126.1° | 126.2° |
| N5 | C16 | C13 | 108.5° | 108.4° |
| N5 | C16 | O1 | 124.8° | 125.8° |
| C16 | N5 | H17 | 126.0° | 125.8° |
| C13 | C16 | O1 | 126.7° | 125.8° |
| C16 | C13 | H13 | 126.1° | 126.1° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H14 | 109.5° | 109.5° |
| H16 | C15 | H14 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H20 | C18 | H19 | 109.5° | 109.3° |
| H22 | C19 | H21 | 109.5° | 109.3° |
| H5 | C2 | H4 | 109.4° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | N6 | H20 | 121.3° | 120.3° |
| C19 | C18 | N6 | H19 | 121.3° | 119.9° |
| C18 | C19 | C20 | H22 | 120.7° | 120.1° |
| C18 | C19 | C20 | H21 | 120.6° | 120.2° |
| C19 | C18 | N6 | C17 | 74.1° | 96.6° |
| C18 | C19 | C20 | O3 | 93.6° | 101.3° |
| C18 | C19 | C20 | N1 | 92.4° | 78.6° |
| C19 | C18 | H20 | H19 | 115.9° | 119.8° |
| C18 | C19 | H22 | H21 | 118.0° | 119.8° |
| C19 | C18 | N6 | H18 | 163.5° | 84.0° |
| N6 | C18 | C19 | C20 | 79.6° | 94.6° |
| C18 | N6 | C17 | H18 | 122.4° | 179.4° |
| C18 | N6 | C17 | C8 | 115.2° | 104.0° |
| C18 | N6 | C17 | C4 | 65.5° | 76.0° |
| N6 | C18 | H20 | H19 | 115.9° | 119.8° |
| N6 | C18 | C19 | H22 | 41.0° | 145.4° |
| N6 | C18 | C19 | H21 | 159.8° | 25.6° |
| C19 | C20 | O3 | N1 | 173.7° | 179.9° |
| C19 | C20 | N1 | C3 | 26.6° | 0.1° |
| C19 | C20 | N1 | C2 | 146.5° | 179.7° |
| C20 | C19 | C18 | H20 | 41.6° | 26.0° |
| C20 | C19 | C18 | H19 | 159.1° | 145.7° |
| C20 | C19 | H22 | H21 | 118.0° | 119.7° |
| N6 | C17 | C8 | C4 | 179.3° | 180.0° |
| N6 | C17 | C8 | C7 | 178.4° | 179.9° |
| N6 | C17 | C4 | C3 | 1.3° | 0.2° |
| N6 | C17 | C4 | C5 | 177.7° | 179.9° |
| N6 | C17 | C8 | H10 | 1.6° | 0.0° |
| C17 | N6 | C18 | H20 | 47.2° | 23.7° |
| C17 | N6 | C18 | H19 | 164.6° | 143.6° |
| O3 | C20 | N1 | C3 | 159.3° | 180.0° |
| O3 | C20 | N1 | C2 | 27.6° | 0.2° |
| O3 | C20 | C19 | H22 | 145.8° | 18.8° |
| O3 | C20 | C19 | H21 | 27.1° | 138.5° |
| C20 | N1 | C3 | C2 | 173.4° | 179.8° |
| C20 | N1 | C3 | C4 | 74.9° | 92.7° |
| C20 | N1 | C2 | C1 | 126.8° | 90.2° |
| N1 | C20 | C19 | H22 | 28.2° | 161.3° |
| N1 | C20 | C19 | H21 | 146.9° | 41.6° |
| C20 | N1 | C2 | H5 | 112.6° | 29.7° |
| C20 | N1 | C2 | H4 | 6.3° | 149.7° |
| C20 | N1 | C3 | H7 | 45.8° | 27.5° |
| C20 | N1 | C3 | H6 | 164.3° | 147.2° |
| C17 | C8 | C7 | H10 | 180.0° | 179.9° |
| C8 | C17 | C4 | C3 | 178.0° | 179.7° |
| C8 | C17 | C4 | C5 | 1.6° | 0.1° |
| C17 | C8 | C7 | C6 | 0.1° | 0.0° |
| C17 | C8 | C7 | H9 | 179.9° | 180.0° |
| C8 | C17 | N6 | H18 | 7.2° | 75.5° |
| C4 | C17 | C8 | C7 | 0.9° | 0.1° |
| C17 | C4 | C3 | N1 | 89.5° | 88.4° |
| C17 | C4 | C3 | C5 | 176.4° | 179.9° |
| C17 | C4 | C5 | C6 | 1.2° | 0.1° |
| C17 | C4 | C5 | H8 | 178.8° | 179.8° |
| C4 | C17 | C8 | H10 | 179.1° | 180.0° |
| C17 | C4 | C3 | H7 | 31.3° | 31.7° |
| C17 | C4 | C3 | H6 | 149.7° | 151.4° |
| C4 | C17 | N6 | H18 | 172.1° | 104.5° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C8 | C7 | C6 | N2 | 177.8° | 179.9° |
| N1 | C3 | C4 | H7 | 120.8° | 120.1° |
| N1 | C3 | C4 | H6 | 120.8° | 120.2° |
| N1 | C3 | C4 | C5 | 94.1° | 91.5° |
| C3 | N1 | C2 | C1 | 59.9° | 90.0° |
| C3 | N1 | C2 | H5 | 60.7° | 150.0° |
| C3 | N1 | C2 | H4 | 179.6° | 30.1° |
| N1 | C3 | H7 | H6 | 117.6° | 119.8° |
| C2 | N1 | C3 | C4 | 111.7° | 87.1° |
| N1 | C2 | C1 | H5 | 120.6° | 120.0° |
| N1 | C2 | C1 | H4 | 120.6° | 120.1° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 59.9° |
| N1 | C2 | H5 | H4 | 118.3° | 120.0° |
| C2 | N1 | C3 | H7 | 127.6° | 152.8° |
| C2 | N1 | C3 | H6 | 9.1° | 33.1° |
| C3 | C4 | C5 | C6 | 177.8° | 179.7° |
| C3 | C4 | C5 | H8 | 2.2° | 0.3° |
| C4 | C3 | H7 | H6 | 117.6° | 119.7° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 178.6° | 180.0° |
| C5 | C4 | C3 | H7 | 145.2° | 148.4° |
| C5 | C4 | C3 | H6 | 26.7° | 28.7° |
| C7 | C6 | C5 | N2 | 178.4° | 180.0° |
| C7 | C6 | N2 | C9 | 4.8° | 34.7° |
| C7 | C6 | C5 | H8 | 179.9° | 179.9° |
| C6 | C7 | C8 | H10 | 179.9° | 179.9° |
| C7 | C6 | N2 | H11 | 175.3° | 145.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 118.3° | 120.0° |
| C5 | C6 | N2 | C9 | 173.6° | 145.4° |
| C5 | C6 | C7 | H9 | 179.5° | 180.0° |
| C5 | C6 | N2 | H11 | 6.4° | 34.7° |
| C6 | N2 | C9 | O2 | 17.1° | 5.6° |
| C6 | N2 | C9 | H11 | 180.0° | 180.0° |
| C6 | N2 | C9 | C10 | 156.6° | 174.4° |
| N2 | C6 | C5 | H8 | 1.4° | 0.1° |
| N2 | C6 | C7 | H9 | 2.2° | 0.1° |
| O2 | C9 | N2 | C10 | 173.8° | 180.0° |
| O2 | C9 | C10 | C11 | 118.1° | 84.3° |
| O2 | C9 | C10 | C14 | 60.5° | 95.7° |
| O2 | C9 | N2 | H11 | 162.9° | 174.4° |
| N2 | C9 | C10 | C11 | 55.9° | 95.7° |
| N2 | C9 | C10 | C14 | 125.5° | 84.3° |
| C9 | C10 | C11 | C14 | 178.7° | 180.0° |
| C9 | C10 | C11 | N3 | 177.7° | 180.0° |
| C9 | C10 | C14 | C15 | 1.1° | 0.1° |
| C9 | C10 | C14 | N4 | 178.5° | 180.0° |
| C9 | C10 | C11 | H12 | 2.4° | 0.0° |
| C10 | C9 | N2 | H11 | 23.4° | 5.6° |
| C10 | C11 | N3 | H12 | 180.0° | 179.9° |
| C11 | C10 | C14 | C15 | 179.7° | 179.9° |
| C11 | C10 | C14 | N4 | 0.1° | 0.0° |
| C10 | C11 | N3 | C12 | 1.5° | 0.0° |
| C14 | C10 | C11 | N3 | 1.0° | 0.0° |
| C10 | C14 | C15 | N4 | 179.6° | 180.0° |
| C10 | C14 | N4 | C12 | 0.2° | 0.0° |
| C10 | C14 | N4 | N5 | 179.9° | 179.9° |
| C10 | C14 | C15 | H15 | 180.0° | 5.0° |
| C10 | C14 | C15 | H16 | 60.0° | 125.0° |
| C10 | C14 | C15 | H14 | 60.0° | 115.0° |
| C14 | C10 | C11 | H12 | 178.9° | 179.9° |
| C11 | N3 | C12 | N4 | 1.2° | 0.0° |
| C11 | N3 | C12 | C13 | 179.5° | 180.0° |
| C15 | C14 | N4 | C12 | 179.4° | 180.0° |
| C15 | C14 | N4 | N5 | 0.5° | 0.0° |
| C14 | C15 | H15 | H16 | 120.0° | 120.0° |
| C14 | C15 | H15 | H14 | 120.0° | 119.9° |
| C14 | C15 | H16 | H14 | 119.9° | 120.0° |
| C14 | N4 | C12 | N3 | 0.4° | 0.0° |
| C14 | N4 | C12 | N5 | 179.9° | 179.9° |
| C14 | N4 | C12 | C13 | 179.8° | 180.0° |
| C14 | N4 | N5 | C16 | 179.8° | 180.0° |
| N4 | C14 | C15 | H15 | 0.4° | 175.0° |
| N4 | C14 | C15 | H16 | 120.4° | 55.0° |
| N4 | C14 | C15 | H14 | 119.6° | 65.1° |
| C14 | N4 | N5 | H17 | 0.2° | 0.1° |
| N3 | C12 | N4 | C13 | 179.5° | 179.9° |
| N3 | C12 | N4 | N5 | 179.6° | 179.9° |
| N3 | C12 | C13 | C16 | 179.5° | 179.9° |
| N3 | C12 | C13 | H13 | 0.6° | 0.1° |
| C12 | N3 | C11 | H12 | 178.5° | 179.9° |
| C12 | N4 | N5 | C16 | 0.1° | 0.0° |
| N4 | C12 | C13 | C16 | 0.0° | 0.0° |
| N4 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | N4 | N5 | H17 | 179.9° | 180.0° |
| N5 | N4 | C12 | C13 | 0.1° | 0.0° |
| N4 | N5 | C16 | H17 | 180.0° | 179.9° |
| N4 | N5 | C16 | C13 | 0.1° | 0.0° |
| N4 | N5 | C16 | O1 | 179.4° | 180.0° |
| C12 | C13 | C16 | N5 | 0.0° | 0.0° |
| C12 | C13 | C16 | H13 | 180.0° | 180.0° |
| C12 | C13 | C16 | O1 | 179.4° | 180.0° |
| N5 | C16 | C13 | O1 | 179.4° | 180.0° |
| N5 | C16 | C13 | H13 | 180.0° | 180.0° |
| C13 | C16 | N5 | H17 | 180.0° | 180.0° |
| O1 | C16 | C13 | H13 | 0.6° | 0.0° |
| O1 | C16 | N5 | H17 | 0.6° | 0.1° |
| H9 | C7 | C8 | H10 | 0.1° | 0.1° |
| H15 | C15 | H16 | H14 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H5 | 59.4° | 60.0° |
| H1 | C1 | C2 | H4 | 59.4° | 60.0° |
| H2 | C1 | C2 | H5 | 179.4° | 180.0° |
| H2 | C1 | C2 | H4 | 60.6° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 60.0° |
| H3 | C1 | C2 | H4 | 179.4° | 180.0° |
| H20 | C18 | C19 | H22 | 162.3° | 94.1° |
| H20 | C18 | C19 | H21 | 79.0° | 146.2° |
| H20 | C18 | N6 | H18 | 75.3° | 155.7° |
| H19 | C18 | C19 | H22 | 80.2° | 25.7° |
| H19 | C18 | C19 | H21 | 38.5° | 94.1° |
| H19 | C18 | N6 | H18 | 42.2° | 35.9° |
