VRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C11 | doub | 1.30Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C10 | O2 | sing | 1.43Å | 1.41Å | |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.40Å | 1.45Å | |
| N1 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C9 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | N4 | sing | 1.35Å | 1.31Å | Aromatic |
| C22 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C18 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N4 | sing | 1.47Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| O | C2 | doub | 1.22Å | 1.19Å | |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.52Å | |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.39Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | O3 | sing | 1.43Å | 1.41Å | |
| C2 | N | sing | 1.35Å | 1.46Å | |
| C5 | O1 | sing | 1.43Å | 1.39Å | |
| N3 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.44Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N2 | C12 | 109.0° | 109.7° |
| N2 | C11 | N1 | 107.5° | 110.1° |
| N2 | C11 | H10 | 126.3° | 125.0° |
| N2 | C12 | C13 | 132.4° | 133.4° |
| N2 | C12 | C17 | 107.5° | 107.0° |
| C11 | N1 | C7 | 124.2° | 126.4° |
| C11 | N1 | C17 | 109.3° | 107.3° |
| N1 | C11 | H10 | 126.2° | 125.0° |
| C10 | O2 | C9 | 112.7° | 117.0° |
| O2 | C10 | H7 | 109.5° | 109.5° |
| O2 | C10 | H8 | 109.5° | 109.5° |
| O2 | C10 | H9 | 109.5° | 109.4° |
| C13 | C12 | C17 | 120.1° | 119.6° |
| C12 | C13 | C14 | 119.2° | 119.7° |
| C12 | C13 | H11 | 120.4° | 120.2° |
| C12 | C17 | N1 | 106.8° | 105.9° |
| C12 | C17 | C16 | 119.8° | 120.2° |
| C7 | N1 | C17 | 126.5° | 126.4° |
| N1 | C7 | C8 | 117.6° | 119.8° |
| N1 | C7 | C6 | 121.5° | 119.9° |
| N1 | C17 | C16 | 133.5° | 133.9° |
| C13 | C14 | C18 | 119.5° | 119.9° |
| C13 | C14 | C15 | 121.8° | 120.2° |
| C14 | C13 | H11 | 120.4° | 120.1° |
| C7 | C8 | C9 | 119.3° | 120.1° |
| C8 | C7 | C6 | 120.9° | 120.4° |
| C7 | C8 | H24 | 120.4° | 120.0° |
| C8 | C9 | O2 | 120.2° | 120.1° |
| C8 | C9 | C3 | 119.9° | 119.8° |
| C9 | C8 | H24 | 120.3° | 119.9° |
| O2 | C9 | C3 | 119.8° | 120.1° |
| C7 | C6 | C4 | 119.1° | 120.2° |
| C7 | C6 | H23 | 120.4° | 119.9° |
| C17 | C16 | C15 | 120.3° | 120.0° |
| C17 | C16 | H13 | 119.9° | 120.0° |
| C9 | C3 | C4 | 120.9° | 119.6° |
| C9 | C3 | C2 | 119.8° | 120.2° |
| N4 | C22 | C18 | 104.2° | 107.6° |
| C22 | N4 | C20 | 126.2° | 125.9° |
| C22 | N4 | N3 | 112.7° | 108.2° |
| N4 | C22 | H19 | 127.9° | 126.2° |
| C22 | C18 | C14 | 126.3° | 126.2° |
| C22 | C18 | C19 | 109.8° | 107.6° |
| C18 | C22 | H19 | 127.9° | 126.2° |
| C18 | C14 | C15 | 118.7° | 119.9° |
| C14 | C18 | C19 | 123.9° | 126.2° |
| C14 | C15 | C16 | 118.9° | 120.4° |
| C14 | C15 | H12 | 120.5° | 119.8° |
| C6 | C4 | C3 | 119.9° | 119.8° |
| C6 | C4 | O1 | 120.6° | 120.1° |
| C4 | C6 | H23 | 120.5° | 119.9° |
| N4 | C20 | C21 | 102.9° | 109.4° |
| C20 | N4 | N3 | 121.0° | 125.9° |
| N4 | C20 | H15 | 111.1° | 109.4° |
| N4 | C20 | H16 | 111.1° | 109.5° |
| C20 | C21 | O3 | 109.4° | 109.5° |
| C21 | C20 | H15 | 111.1° | 109.5° |
| C21 | C20 | H16 | 111.1° | 109.4° |
| C20 | C21 | H17 | 109.5° | 109.4° |
| C20 | C21 | H18 | 109.5° | 109.5° |
| O | C2 | C3 | 119.4° | 120.0° |
| O | C2 | N | 123.7° | 120.0° |
| C4 | C3 | C2 | 119.3° | 120.2° |
| C3 | C4 | O1 | 119.5° | 120.0° |
| C3 | C2 | N | 116.9° | 120.0° |
| N4 | N3 | C19 | 106.2° | 108.5° |
| C18 | C19 | N3 | 107.1° | 108.1° |
| C18 | C19 | H14 | 126.5° | 125.9° |
| C4 | O1 | C5 | 116.0° | 117.0° |
| C16 | C15 | H12 | 120.6° | 119.9° |
| C15 | C16 | H13 | 119.9° | 120.0° |
| O3 | C21 | H17 | 109.5° | 109.5° |
| O3 | C21 | H18 | 109.5° | 109.5° |
| C21 | O3 | H25 | 109.5° | 113.9° |
| C2 | N | C1 | 122.9° | 120.0° |
| C2 | N | H1 | 118.6° | 120.0° |
| O1 | C5 | H20 | 109.5° | 109.5° |
| O1 | C5 | H21 | 109.5° | 109.5° |
| O1 | C5 | H22 | 109.5° | 109.5° |
| N3 | C19 | H14 | 126.5° | 125.9° |
| N | C1 | C | 106.3° | 109.5° |
| C1 | N | H1 | 118.5° | 120.0° |
| N | C1 | H5 | 110.2° | 109.5° |
| N | C1 | H6 | 110.3° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C | C1 | H5 | 110.3° | 109.5° |
| C | C1 | H6 | 110.3° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H20 | C5 | H21 | 109.4° | 109.4° |
| H20 | C5 | H22 | 109.5° | 109.5° |
| H21 | C5 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | N1 | H10 | 180.0° | 179.6° |
| C11 | N2 | C12 | C13 | 179.0° | 179.7° |
| C11 | N2 | C12 | C17 | 1.0° | 0.2° |
| N2 | C11 | N1 | C7 | 179.5° | 179.8° |
| N2 | C11 | N1 | C17 | 1.5° | 0.3° |
| C12 | N2 | C11 | N1 | 1.6° | 0.1° |
| N2 | C12 | C13 | C17 | 180.0° | 179.5° |
| N2 | C12 | C17 | N1 | 0.1° | 0.4° |
| N2 | C12 | C13 | C14 | 179.1° | 179.5° |
| N2 | C12 | C17 | C16 | 179.3° | 179.6° |
| C12 | N2 | C11 | H10 | 178.4° | 179.7° |
| N2 | C12 | C13 | H11 | 0.8° | 0.6° |
| C11 | N1 | C17 | C12 | 0.9° | 0.4° |
| C11 | N1 | C7 | C17 | 177.6° | 179.9° |
| C11 | N1 | C7 | C8 | 46.1° | 130.1° |
| C11 | N1 | C7 | C6 | 134.6° | 49.9° |
| C11 | N1 | C17 | C16 | 179.8° | 179.6° |
| C10 | O2 | C9 | C8 | 85.4° | 0.0° |
| C10 | O2 | C9 | C3 | 92.2° | 179.4° |
| O2 | C10 | H7 | H8 | 120.0° | 120.1° |
| O2 | C10 | H7 | H9 | 120.0° | 119.9° |
| O2 | C10 | H8 | H9 | 120.0° | 119.9° |
| C13 | C12 | C17 | N1 | 179.9° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 0.6° | 0.0° |
| C12 | C13 | C14 | C18 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C12 | C17 | N1 | C7 | 178.8° | 179.7° |
| C12 | C17 | N1 | C16 | 179.3° | 180.0° |
| C17 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C12 | C13 | H11 | 179.2° | 179.9° |
| C12 | C17 | C16 | H13 | 179.7° | 180.0° |
| N1 | C7 | C8 | C6 | 179.4° | 179.9° |
| N1 | C7 | C8 | C9 | 178.4° | 179.8° |
| C7 | N1 | C17 | C16 | 1.9° | 0.3° |
| N1 | C7 | C6 | C4 | 179.1° | 179.9° |
| C7 | N1 | C11 | H10 | 0.5° | 0.2° |
| N1 | C7 | C6 | H23 | 0.9° | 0.1° |
| N1 | C7 | C8 | H24 | 1.6° | 0.0° |
| C17 | N1 | C7 | C8 | 131.5° | 50.1° |
| C17 | N1 | C7 | C6 | 47.9° | 130.0° |
| N1 | C17 | C16 | C15 | 179.6° | 180.0° |
| C17 | N1 | C11 | H10 | 178.5° | 180.0° |
| N1 | C17 | C16 | H13 | 0.4° | 0.1° |
| C13 | C14 | C18 | C22 | 2.3° | 179.7° |
| C13 | C14 | C18 | C15 | 178.9° | 180.0° |
| C13 | C14 | C18 | C19 | 174.5° | 0.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C15 | H12 | 179.5° | 180.0° |
| C7 | C8 | C9 | H24 | 180.0° | 179.8° |
| C7 | C8 | C9 | O2 | 179.1° | 180.0° |
| C7 | C8 | C9 | C3 | 1.6° | 0.6° |
| C8 | C7 | C6 | C4 | 0.3° | 0.0° |
| C8 | C7 | C6 | H23 | 179.7° | 180.0° |
| C8 | C9 | O2 | C3 | 177.5° | 179.4° |
| C9 | C8 | C7 | C6 | 1.0° | 0.3° |
| C8 | C9 | C3 | C4 | 1.6° | 0.6° |
| C8 | C9 | C3 | C2 | 179.2° | 179.7° |
| O2 | C9 | C3 | C4 | 179.1° | 180.0° |
| O2 | C9 | C3 | C2 | 1.7° | 0.3° |
| C9 | O2 | C10 | H7 | 180.0° | 60.0° |
| C9 | O2 | C10 | H8 | 60.0° | 60.0° |
| C9 | O2 | C10 | H9 | 60.0° | 180.0° |
| O2 | C9 | C8 | H24 | 0.9° | 0.2° |
| C7 | C6 | C4 | H23 | 180.0° | 180.0° |
| C7 | C6 | C4 | C3 | 0.2° | 0.0° |
| C7 | C6 | C4 | O1 | 179.2° | 179.9° |
| C6 | C7 | C8 | H24 | 179.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.1° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | H12 | 179.7° | 180.0° |
| C9 | C3 | C4 | C6 | 0.9° | 0.3° |
| C9 | C3 | C2 | O | 65.1° | 90.3° |
| C9 | C3 | C4 | C2 | 179.3° | 179.7° |
| C9 | C3 | C4 | O1 | 178.6° | 179.8° |
| C9 | C3 | C2 | N | 115.2° | 89.7° |
| C3 | C9 | C8 | H24 | 178.4° | 179.6° |
| N4 | C22 | C18 | H19 | 180.0° | 179.8° |
| N4 | C22 | C18 | C14 | 178.2° | 180.0° |
| C22 | N4 | C20 | N3 | 177.8° | 179.8° |
| C22 | N4 | C20 | C21 | 126.3° | 125.1° |
| N4 | C22 | C18 | C19 | 1.0° | 0.3° |
| C22 | N4 | N3 | C19 | 0.2° | 0.0° |
| C22 | N4 | C20 | H15 | 114.8° | 5.0° |
| C22 | N4 | C20 | H16 | 7.4° | 115.0° |
| C22 | C18 | C14 | C19 | 176.8° | 179.7° |
| C22 | C18 | C14 | C15 | 178.9° | 0.3° |
| C18 | C22 | N4 | C20 | 177.4° | 180.0° |
| C18 | C22 | N4 | N3 | 0.5° | 0.2° |
| C22 | C18 | C19 | N3 | 1.2° | 0.3° |
| C22 | C18 | C19 | H14 | 178.8° | 179.8° |
| C18 | C14 | C15 | C16 | 179.3° | 180.0° |
| C14 | C18 | C19 | N3 | 178.5° | 180.0° |
| C18 | C14 | C13 | H11 | 0.5° | 0.1° |
| C18 | C14 | C15 | H12 | 0.7° | 0.0° |
| C14 | C18 | C19 | H14 | 1.6° | 0.1° |
| C14 | C18 | C22 | H19 | 1.8° | 0.2° |
| C15 | C14 | C18 | C19 | 4.4° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | H11 | 179.3° | 179.9° |
| C14 | C15 | C16 | H13 | 179.8° | 179.9° |
| C6 | C4 | C3 | O1 | 179.5° | 179.9° |
| C6 | C4 | C3 | C2 | 179.9° | 180.0° |
| C6 | C4 | O1 | C5 | 25.4° | 0.1° |
| N4 | C20 | C21 | H15 | 118.9° | 120.0° |
| N4 | C20 | C21 | H16 | 118.9° | 120.0° |
| N4 | C20 | C21 | O3 | 79.8° | 180.0° |
| C20 | N4 | N3 | C19 | 178.3° | 179.8° |
| N4 | C20 | H15 | H16 | 123.0° | 120.0° |
| N4 | C20 | C21 | H17 | 160.2° | 60.0° |
| N4 | C20 | C21 | H18 | 40.2° | 60.0° |
| C20 | N4 | C22 | H19 | 2.6° | 0.2° |
| C21 | C20 | N4 | N3 | 51.5° | 55.2° |
| C20 | C21 | O3 | H17 | 120.0° | 119.9° |
| C20 | C21 | O3 | H18 | 120.0° | 120.0° |
| C21 | C20 | H15 | H16 | 123.1° | 120.0° |
| C20 | C21 | H17 | H18 | 120.0° | 120.0° |
| C20 | C21 | O3 | H25 | 180.0° | 180.0° |
| O | C2 | C3 | C4 | 115.6° | 90.1° |
| O | C2 | C3 | N | 179.7° | 179.9° |
| O | C2 | N | C1 | 0.1° | 0.1° |
| O | C2 | N | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | N | 64.1° | 90.0° |
| C3 | C4 | O1 | C5 | 155.2° | 180.0° |
| C3 | C4 | C6 | H23 | 179.8° | 180.0° |
| C2 | C3 | C4 | O1 | 0.7° | 0.1° |
| C3 | C2 | N | C1 | 179.8° | 180.0° |
| C3 | C2 | N | H1 | 0.2° | 0.3° |
| N4 | N3 | C19 | C18 | 0.9° | 0.2° |
| N4 | N3 | C19 | H14 | 179.2° | 179.9° |
| N3 | N4 | C20 | H15 | 67.5° | 175.2° |
| N3 | N4 | C20 | H16 | 170.4° | 64.8° |
| N3 | N4 | C22 | H19 | 179.5° | 180.0° |
| C18 | C19 | N3 | H14 | 180.0° | 179.9° |
| C19 | C18 | C22 | H19 | 179.0° | 179.9° |
| C4 | O1 | C5 | H20 | 180.0° | 179.9° |
| C4 | O1 | C5 | H21 | 60.0° | 60.0° |
| C4 | O1 | C5 | H22 | 60.0° | 60.0° |
| O1 | C4 | C6 | H23 | 0.8° | 0.1° |
| O3 | C21 | C20 | H15 | 39.1° | 60.0° |
| O3 | C21 | C20 | H16 | 161.3° | 60.0° |
| O3 | C21 | H17 | H18 | 120.1° | 120.0° |
| C2 | N | C1 | H1 | 180.0° | 179.6° |
| C2 | N | C1 | C | 136.9° | 179.7° |
| C2 | N | C1 | H5 | 103.6° | 59.6° |
| C2 | N | C1 | H6 | 17.4° | 60.3° |
| O1 | C5 | H20 | H21 | 120.0° | 120.0° |
| O1 | C5 | H20 | H22 | 120.0° | 120.0° |
| O1 | C5 | H21 | H22 | 120.0° | 120.0° |
| N | C1 | C | H5 | 119.5° | 120.1° |
| N | C1 | C | H6 | 119.5° | 120.0° |
| N | C1 | C | H2 | 180.0° | 180.0° |
| N | C1 | C | H3 | 60.0° | 59.9° |
| N | C1 | C | H4 | 60.0° | 60.0° |
| N | C1 | H5 | H6 | 121.4° | 120.0° |
| C | C1 | N | H1 | 43.1° | 0.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C | C1 | H5 | H6 | 121.4° | 120.0° |
| H1 | N | C1 | H5 | 76.4° | 120.0° |
| H1 | N | C1 | H6 | 162.6° | 120.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H2 | C | C1 | H5 | 60.5° | 59.9° |
| H2 | C | C1 | H6 | 60.5° | 60.0° |
| H3 | C | C1 | H5 | 179.5° | 180.0° |
| H3 | C | C1 | H6 | 59.5° | 60.0° |
| H4 | C | C1 | H5 | 59.5° | 60.0° |
| H4 | C | C1 | H6 | 179.5° | NaN° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H12 | C15 | C16 | H13 | 0.2° | 0.1° |
| H15 | C20 | C21 | H17 | 80.9° | 60.0° |
| H15 | C20 | C21 | H18 | 159.1° | 180.0° |
| H16 | C20 | C21 | H17 | 41.3° | 180.0° |
| H16 | C20 | C21 | H18 | 78.7° | 60.0° |
| H17 | C21 | O3 | H25 | 60.0° | 60.0° |
| H18 | C21 | O3 | H25 | 60.1° | 60.0° |
| H20 | C5 | H21 | H22 | 120.0° | 120.0° |
