VR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C9 | sing | 1.74Å | 1.79Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C7 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.41Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C12 | O3 | sing | 1.36Å | 1.42Å | |
| N1 | C5 | sing | 1.46Å | 1.49Å | |
| N1 | C2 | sing | 1.35Å | 1.53Å | |
| O1 | C2 | doub | 1.21Å | 1.12Å | |
| O3 | C13 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.31Å | |
| C15 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N2 | sing | 1.38Å | 1.31Å | Aromatic |
| C16 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C21 | sing | 1.36Å | 1.29Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.43Å | 1.54Å | |
| C20 | N3 | trip | 1.14Å | 1.14Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C9 | C10 | 121.5° | 119.9° |
| CL1 | C9 | C8 | 119.7° | 119.9° |
| C10 | C9 | C8 | 118.8° | 120.2° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C9 | C10 | H12 | 119.7° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C9 | C8 | H11 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | H12 | 119.7° | 119.9° |
| C10 | C11 | H13 | 120.2° | 120.0° |
| C8 | C7 | C12 | 121.3° | 119.9° |
| C8 | C7 | O2 | 122.6° | 120.1° |
| C7 | C8 | H11 | 119.9° | 120.0° |
| C11 | C12 | C7 | 119.5° | 119.9° |
| C11 | C12 | O3 | 124.9° | 120.1° |
| C12 | C11 | H13 | 120.2° | 120.0° |
| C1 | N1 | C5 | 121.9° | 120.0° |
| C1 | N1 | C2 | 115.6° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| C12 | C7 | O2 | 116.1° | 120.0° |
| C7 | C12 | O3 | 115.5° | 120.1° |
| C7 | O2 | C6 | 116.0° | 117.0° |
| O2 | C6 | C5 | 110.5° | 109.5° |
| O2 | C6 | H10 | 109.2° | 109.5° |
| O2 | C6 | H9 | 109.2° | 109.4° |
| C6 | C5 | N1 | 108.6° | 109.4° |
| C6 | C5 | H8 | 109.7° | 109.5° |
| C6 | C5 | H7 | 109.7° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C12 | O3 | C13 | 117.6° | 118.0° |
| C5 | N1 | C2 | 122.5° | 120.0° |
| N1 | C5 | H8 | 109.7° | 109.5° |
| N1 | C5 | H7 | 109.7° | 109.5° |
| N1 | C2 | O1 | 117.4° | 120.0° |
| N1 | C2 | C3 | 129.8° | 120.0° |
| O1 | C2 | C3 | 112.3° | 120.0° |
| O3 | C13 | C14 | 122.2° | 120.4° |
| O3 | C13 | C17 | 117.5° | 120.4° |
| C2 | C3 | C4 | 133.7° | 109.4° |
| C2 | C3 | H19 | 103.1° | 109.5° |
| C2 | C3 | H4 | 103.1° | 109.5° |
| C13 | C14 | C15 | 119.1° | 119.7° |
| C14 | C13 | C17 | 120.4° | 119.2° |
| C13 | C14 | H14 | 120.5° | 120.1° |
| C14 | C15 | C16 | 119.3° | 120.6° |
| C14 | C15 | H15 | 120.3° | 119.7° |
| C15 | C14 | H14 | 120.4° | 120.2° |
| C13 | C17 | C18 | 135.6° | 132.0° |
| C13 | C17 | N2 | 119.4° | 119.8° |
| C4 | C3 | H19 | 103.1° | 109.4° |
| C4 | C3 | H4 | 103.1° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C4 | H20 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C15 | C16 | N2 | 120.3° | 120.8° |
| C16 | C15 | H15 | 120.3° | 119.7° |
| C15 | C16 | H16 | 119.8° | 119.6° |
| C18 | C17 | N2 | 105.0° | 108.3° |
| C17 | C18 | C19 | 107.0° | 107.0° |
| C17 | C18 | H17 | 126.5° | 126.5° |
| C17 | N2 | C16 | 121.5° | 119.9° |
| C17 | N2 | C21 | 116.6° | 108.9° |
| C16 | N2 | C21 | 121.9° | 131.3° |
| N2 | C16 | H16 | 119.9° | 119.6° |
| C18 | C19 | C21 | 105.0° | 107.3° |
| C18 | C19 | C20 | 127.5° | 126.4° |
| C19 | C18 | H17 | 126.5° | 126.5° |
| N2 | C21 | C19 | 106.4° | 108.6° |
| N2 | C21 | H18 | 126.8° | 125.8° |
| C21 | C19 | C20 | 127.5° | 126.4° |
| C19 | C21 | H18 | 126.8° | 125.6° |
| C19 | C20 | N3 | 179.7° | 179.9° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H19 | C3 | H4 | 109.5° | 109.5° |
| H6 | C4 | H20 | 109.5° | 109.5° |
| H6 | C4 | H5 | 109.4° | 109.5° |
| H20 | C4 | H5 | 109.5° | 109.5° |
| H8 | C5 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C9 | C10 | C8 | 179.9° | 179.5° |
| CL1 | C9 | C10 | C11 | 179.9° | 180.0° |
| CL1 | C9 | C8 | C7 | 179.9° | 180.0° |
| CL1 | C9 | C10 | H12 | 0.1° | 0.3° |
| CL1 | C9 | C8 | H11 | 0.1° | 0.2° |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.0° | 0.5° |
| C9 | C10 | C11 | C12 | 0.6° | 0.2° |
| C9 | C10 | C11 | H13 | 179.4° | 179.8° |
| C10 | C9 | C8 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C9 | C8 | C7 | H11 | 180.0° | 179.7° |
| C9 | C8 | C7 | C12 | 0.7° | 0.3° |
| C9 | C8 | C7 | O2 | 179.9° | 179.8° |
| C8 | C9 | C10 | H12 | 180.0° | 179.7° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.3° | 0.0° |
| C10 | C11 | C12 | O3 | 178.8° | 180.0° |
| C8 | C7 | C12 | C11 | 1.3° | 0.1° |
| C8 | C7 | C12 | O2 | 179.4° | 179.9° |
| C8 | C7 | O2 | C6 | 12.5° | 0.0° |
| C8 | C7 | C12 | O3 | 179.1° | 180.0° |
| C11 | C12 | C7 | O3 | 177.7° | 180.0° |
| C11 | C12 | C7 | O2 | 179.2° | 180.0° |
| C11 | C12 | O3 | C13 | 88.2° | 5.6° |
| C12 | C11 | C10 | H12 | 179.4° | 180.0° |
| C1 | N1 | C5 | C6 | 71.0° | 90.0° |
| C1 | N1 | C5 | C2 | 178.9° | 179.9° |
| C1 | N1 | C2 | O1 | 0.9° | 180.0° |
| C1 | N1 | C2 | C3 | 172.2° | 0.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 119.9° |
| C1 | N1 | C5 | H8 | 169.2° | 29.9° |
| C1 | N1 | C5 | H7 | 48.9° | 150.0° |
| C12 | C7 | O2 | C6 | 168.1° | 179.9° |
| C7 | C12 | O3 | C13 | 94.2° | 174.4° |
| C7 | C12 | C11 | H13 | 178.7° | 180.0° |
| C12 | C7 | C8 | H11 | 179.3° | 179.9° |
| C7 | O2 | C6 | C5 | 163.4° | 180.0° |
| O2 | C7 | C12 | O3 | 1.5° | 0.1° |
| C7 | O2 | C6 | H10 | 76.5° | 60.0° |
| C7 | O2 | C6 | H9 | 43.3° | 60.0° |
| O2 | C7 | C8 | H11 | 0.1° | 0.0° |
| O2 | C6 | C5 | H10 | 120.1° | 120.0° |
| O2 | C6 | C5 | H9 | 120.2° | 120.0° |
| O2 | C6 | C5 | N1 | 109.2° | 65.0° |
| O2 | C6 | C5 | H8 | 10.7° | 175.0° |
| O2 | C6 | C5 | H7 | 130.9° | 55.0° |
| O2 | C6 | H10 | H9 | 119.6° | 119.9° |
| C6 | C5 | N1 | H8 | 119.9° | 120.0° |
| C6 | C5 | N1 | H7 | 119.8° | 120.0° |
| C6 | C5 | N1 | C2 | 108.0° | 90.0° |
| C6 | C5 | H8 | H7 | 120.4° | 120.0° |
| C5 | C6 | H10 | H9 | 119.5° | 120.0° |
| C12 | O3 | C13 | C14 | 11.2° | 113.2° |
| C12 | O3 | C13 | C17 | 168.2° | 67.1° |
| O3 | C12 | C11 | H13 | 1.2° | 0.0° |
| C5 | N1 | C2 | O1 | 178.1° | 0.0° |
| C5 | N1 | C2 | C3 | 6.8° | 180.0° |
| C5 | N1 | C1 | H2 | 180.0° | 89.9° |
| C5 | N1 | C1 | H3 | 60.0° | 150.0° |
| C5 | N1 | C1 | H1 | 60.0° | 30.1° |
| N1 | C5 | H8 | H7 | 120.4° | 120.0° |
| N1 | C5 | C6 | H10 | 130.7° | 175.0° |
| N1 | C5 | C6 | H9 | 11.0° | 55.0° |
| N1 | C2 | O1 | C3 | 172.7° | 180.0° |
| N1 | C2 | C3 | C4 | 120.8° | 180.0° |
| C2 | N1 | C1 | H2 | 1.0° | 90.0° |
| C2 | N1 | C1 | H3 | 121.0° | 30.0° |
| C2 | N1 | C1 | H1 | 119.0° | 150.0° |
| N1 | C2 | C3 | H19 | 116.2° | 60.0° |
| N1 | C2 | C3 | H4 | 2.2° | 60.0° |
| C2 | N1 | C5 | H8 | 11.9° | 150.0° |
| C2 | N1 | C5 | H7 | 132.2° | 29.9° |
| O1 | C2 | C3 | C4 | 67.6° | 0.0° |
| O1 | C2 | C3 | H19 | 55.4° | 120.0° |
| O1 | C2 | C3 | H4 | 169.4° | 120.0° |
| O3 | C13 | C14 | C17 | 179.5° | 179.7° |
| O3 | C13 | C14 | C15 | 179.4° | 179.7° |
| O3 | C13 | C17 | C18 | 0.3° | 0.2° |
| O3 | C13 | C17 | N2 | 179.1° | 179.7° |
| O3 | C13 | C14 | H14 | 0.7° | 0.3° |
| C2 | C3 | C4 | H19 | 123.1° | 120.0° |
| C2 | C3 | C4 | H4 | 123.0° | 120.0° |
| C2 | C3 | H19 | H4 | 109.3° | 120.1° |
| C2 | C3 | C4 | H6 | 180.0° | 60.0° |
| C2 | C3 | C4 | H20 | 60.0° | 60.0° |
| C2 | C3 | C4 | H5 | 60.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C17 | C18 | 179.8° | 179.9° |
| C14 | C13 | C17 | N2 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C15 | C14 | C13 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | N2 | 0.2° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 179.9° |
| C13 | C17 | C18 | N2 | 179.4° | 179.9° |
| C13 | C17 | N2 | C16 | 0.5° | 0.0° |
| C13 | C17 | C18 | C19 | 179.4° | 179.9° |
| C13 | C17 | N2 | C21 | 179.3° | 180.0° |
| C17 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C17 | C18 | H17 | 0.6° | 0.1° |
| C4 | C3 | H19 | H4 | 109.2° | 120.0° |
| C3 | C4 | H6 | H20 | 120.0° | 120.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C3 | C4 | H20 | H5 | 120.0° | 120.0° |
| C15 | C16 | N2 | C17 | 0.2° | 0.0° |
| C15 | C16 | N2 | H16 | 180.0° | 179.9° |
| C15 | C16 | N2 | C21 | 179.6° | 180.0° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| C18 | C17 | N2 | C16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C18 | C17 | N2 | C21 | 0.3° | 0.0° |
| C17 | C18 | C19 | C21 | 0.1° | 0.0° |
| C17 | C18 | C19 | C20 | 179.6° | 180.0° |
| C17 | N2 | C16 | C21 | 179.7° | 180.0° |
| N2 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | N2 | C21 | C19 | 0.3° | 0.0° |
| C17 | N2 | C16 | H16 | 179.9° | 179.9° |
| N2 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | N2 | C21 | H18 | 179.6° | 180.0° |
| C16 | N2 | C21 | C19 | 179.9° | 180.0° |
| N2 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | N2 | C21 | H18 | 0.1° | 0.0° |
| C18 | C19 | C21 | N2 | 0.3° | 0.0° |
| C18 | C19 | C21 | C20 | 179.7° | 180.0° |
| C18 | C19 | C20 | N3 | 128.0° | 54.7° |
| C18 | C19 | C21 | H18 | 179.7° | 180.0° |
| N2 | C21 | C19 | H18 | 180.0° | 180.0° |
| N2 | C21 | C19 | C20 | 179.4° | 180.0° |
| C21 | N2 | C16 | H16 | 0.4° | 0.0° |
| C21 | C19 | C20 | N3 | 52.4° | 125.4° |
| C21 | C19 | C18 | H17 | 179.9° | 180.0° |
| C20 | C19 | C18 | H17 | 0.5° | 0.0° |
| C20 | C19 | C21 | H18 | 0.6° | 0.1° |
| H12 | C10 | C11 | H13 | 0.6° | 0.0° |
| H15 | C15 | C14 | H14 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H19 | C3 | C4 | H6 | 56.9° | 180.0° |
| H19 | C3 | C4 | H20 | 176.9° | 60.0° |
| H19 | C3 | C4 | H5 | 63.1° | 60.0° |
| H4 | C3 | C4 | H6 | 57.0° | 60.0° |
| H4 | C3 | C4 | H20 | 63.0° | 180.0° |
| H4 | C3 | C4 | H5 | 177.0° | 60.0° |
| H6 | C4 | H20 | H5 | 119.9° | 120.0° |
| H8 | C5 | C6 | H10 | 109.4° | 55.0° |
| H8 | C5 | C6 | H9 | 130.9° | 65.0° |
| H7 | C5 | C6 | H10 | 10.8° | 65.0° |
| H7 | C5 | C6 | H9 | 108.9° | 175.0° |
