VBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C22 | sing | 1.74Å | 1.80Å | |
| C22 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.36Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C06 | C08 | sing | 1.53Å | 1.54Å | |
| C06 | N02 | sing | 1.47Å | 1.53Å | |
| C08 | N03 | sing | 1.47Å | 1.45Å | |
| C23 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N04 | sing | 1.36Å | 1.48Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| N04 | C10 | doub | 1.29Å | 1.30Å | |
| C12 | N03 | sing | 1.47Å | 1.45Å | |
| N03 | C09 | sing | 1.47Å | 1.44Å | |
| C21 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| N02 | C10 | sing | 1.38Å | 1.62Å | |
| N02 | C07 | sing | 1.47Å | 1.54Å | |
| C15 | N05 | sing | 1.40Å | 1.44Å | |
| C10 | C11 | sing | 1.47Å | 1.62Å | |
| C09 | C07 | sing | 1.53Å | 1.54Å | |
| N05 | C13 | sing | 1.40Å | 1.44Å | |
| C11 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N05 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C22 | C19 | 122.0° | 119.9° |
| CL1 | C22 | C23 | 117.0° | 119.6° |
| C19 | C22 | C23 | 121.0° | 120.5° |
| C22 | C19 | C14 | 123.2° | 120.1° |
| C22 | C19 | H15 | 118.4° | 119.9° |
| C22 | C23 | C21 | 117.5° | 120.1° |
| C22 | C23 | H18 | 121.2° | 119.9° |
| C19 | C14 | N04 | 127.5° | 119.1° |
| C19 | C14 | C15 | 115.8° | 119.0° |
| C14 | C19 | H15 | 118.4° | 119.9° |
| C08 | C06 | N02 | 115.1° | 108.5° |
| C06 | C08 | N03 | 110.4° | 109.4° |
| C08 | C06 | H1 | 108.1° | 109.6° |
| C08 | C06 | H2 | 108.0° | 109.6° |
| C06 | C08 | H5 | 109.2° | 109.5° |
| C06 | C08 | H6 | 109.2° | 109.5° |
| C06 | N02 | C10 | 124.2° | 120.9° |
| C06 | N02 | C07 | 111.1° | 118.2° |
| N02 | C06 | H1 | 108.0° | 109.6° |
| N02 | C06 | H2 | 108.0° | 109.6° |
| C08 | N03 | C12 | 107.1° | 111.0° |
| C08 | N03 | C09 | 100.4° | 111.2° |
| N03 | C08 | H5 | 109.2° | 109.5° |
| N03 | C08 | H6 | 109.3° | 109.5° |
| C23 | C21 | C15 | 123.7° | 120.2° |
| C23 | C21 | H17 | 118.1° | 119.9° |
| C21 | C23 | H18 | 121.2° | 119.9° |
| N04 | C14 | C15 | 116.8° | 121.9° |
| C14 | N04 | C10 | 135.6° | 127.9° |
| C14 | C15 | C21 | 118.8° | 119.9° |
| C14 | C15 | N05 | 115.6° | 120.8° |
| N04 | C10 | N02 | 120.2° | 116.8° |
| N04 | C10 | C11 | 125.1° | 126.4° |
| C12 | N03 | C09 | 105.5° | 111.0° |
| N03 | C12 | H9 | 109.5° | 109.5° |
| N03 | C12 | H10 | 109.5° | 109.5° |
| N03 | C12 | H11 | 109.5° | 109.4° |
| N03 | C09 | C07 | 112.4° | 109.3° |
| N03 | C09 | H7 | 108.8° | 109.5° |
| N03 | C09 | H8 | 108.7° | 109.5° |
| C21 | C15 | N05 | 125.6° | 119.3° |
| C15 | C21 | H17 | 118.2° | 119.9° |
| C10 | N02 | C07 | 124.8° | 120.9° |
| N02 | C10 | C11 | 114.7° | 116.8° |
| N02 | C07 | C09 | 117.3° | 108.5° |
| N02 | C07 | H3 | 107.4° | 109.6° |
| N02 | C07 | H4 | 107.5° | 109.8° |
| C15 | N05 | C13 | 124.1° | 118.5° |
| C15 | N05 | H20 | 117.9° | 120.8° |
| C10 | C11 | C13 | 114.1° | 120.7° |
| C10 | C11 | C16 | 130.6° | 120.0° |
| C09 | C07 | H3 | 107.5° | 109.6° |
| C09 | C07 | H4 | 107.5° | 109.7° |
| C07 | C09 | H7 | 108.7° | 109.4° |
| C07 | C09 | H8 | 108.7° | 109.5° |
| N05 | C13 | C11 | 119.2° | 119.7° |
| N05 | C13 | C17 | 122.8° | 120.2° |
| C13 | N05 | H20 | 118.0° | 120.7° |
| C13 | C11 | C16 | 115.3° | 119.3° |
| C11 | C13 | C17 | 118.0° | 120.0° |
| C11 | C16 | C18 | 125.5° | 120.0° |
| C11 | C16 | H12 | 117.2° | 120.1° |
| C13 | C17 | C20 | 124.1° | 120.0° |
| C13 | C17 | H13 | 117.9° | 120.0° |
| C16 | C18 | C20 | 118.6° | 120.4° |
| C18 | C16 | H12 | 117.2° | 120.0° |
| C16 | C18 | H14 | 120.7° | 119.8° |
| C17 | C20 | C18 | 118.5° | 120.2° |
| C20 | C17 | H13 | 117.9° | 120.0° |
| C17 | C20 | H16 | 120.8° | 119.9° |
| C20 | C18 | H14 | 120.7° | 119.8° |
| C18 | C20 | H16 | 120.7° | 119.9° |
| H1 | C06 | H2 | 109.5° | 109.8° |
| H3 | C07 | H4 | 109.5° | 109.6° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C22 | C19 | C23 | 179.5° | 180.0° |
| CL1 | C22 | C19 | C14 | 179.9° | 179.9° |
| CL1 | C22 | C23 | C21 | 179.9° | 178.5° |
| CL1 | C22 | C19 | H15 | 0.1° | 0.2° |
| CL1 | C22 | C23 | H18 | 0.1° | 1.0° |
| C22 | C19 | C14 | H15 | 180.0° | 179.9° |
| C19 | C22 | C23 | C21 | 0.6° | 1.5° |
| C22 | C19 | C14 | N04 | 179.4° | 177.7° |
| C22 | C19 | C14 | C15 | 0.5° | 2.3° |
| C19 | C22 | C23 | H18 | 179.4° | 179.1° |
| C23 | C22 | C19 | C14 | 0.4° | 0.1° |
| C22 | C23 | C21 | H18 | 180.0° | 179.4° |
| C22 | C23 | C21 | C15 | 0.2° | 0.5° |
| C23 | C22 | C19 | H15 | 179.6° | 179.8° |
| C22 | C23 | C21 | H17 | 179.8° | 179.5° |
| C19 | C14 | N04 | C15 | 179.9° | 180.0° |
| C19 | C14 | N04 | C10 | 141.5° | 139.8° |
| C19 | C14 | C15 | C21 | 1.2° | 3.2° |
| C19 | C14 | C15 | N05 | 179.1° | 176.1° |
| C08 | C06 | N02 | H1 | 120.8° | 119.7° |
| C08 | C06 | N02 | H2 | 120.8° | 119.7° |
| C06 | C08 | N03 | H5 | 120.1° | 120.0° |
| C06 | C08 | N03 | H6 | 120.1° | 120.0° |
| C06 | C08 | N03 | C12 | 172.6° | 172.8° |
| C06 | C08 | N03 | C09 | 77.5° | 63.1° |
| C08 | C06 | N02 | C10 | 163.1° | 128.8° |
| C08 | C06 | N02 | C07 | 17.2° | 51.1° |
| C08 | C06 | H1 | H2 | 117.5° | 120.5° |
| C06 | C08 | H5 | H6 | 119.6° | 120.1° |
| N02 | C06 | C08 | N03 | 34.9° | 53.8° |
| C06 | N02 | C10 | N04 | 0.8° | 173.1° |
| C06 | N02 | C10 | C07 | 179.7° | 179.9° |
| C06 | N02 | C10 | C11 | 179.9° | 6.7° |
| C06 | N02 | C07 | C09 | 27.1° | 51.1° |
| N02 | C06 | H1 | H2 | 117.5° | 120.5° |
| C06 | N02 | C07 | H3 | 94.0° | 68.5° |
| C06 | N02 | C07 | H4 | 148.2° | 171.0° |
| N02 | C06 | C08 | H5 | 155.0° | 173.8° |
| N02 | C06 | C08 | H6 | 85.3° | 66.1° |
| C08 | N03 | C12 | C09 | 106.4° | 124.3° |
| C08 | N03 | C09 | C07 | 66.5° | 63.1° |
| N03 | C08 | C06 | H1 | 155.7° | 173.5° |
| N03 | C08 | C06 | H2 | 85.9° | 65.9° |
| N03 | C08 | H5 | H6 | 119.6° | 120.0° |
| C08 | N03 | C09 | H7 | 173.0° | 56.8° |
| C08 | N03 | C09 | H8 | 53.9° | 177.0° |
| C08 | N03 | C12 | H9 | 180.0° | 60.0° |
| C08 | N03 | C12 | H10 | 60.0° | 180.0° |
| C08 | N03 | C12 | H11 | 60.0° | 60.0° |
| C23 | C21 | C15 | C14 | 1.1° | 1.9° |
| C23 | C21 | C15 | H17 | 180.0° | 180.0° |
| C23 | C21 | C15 | N05 | 178.8° | 177.5° |
| N04 | C14 | C15 | C21 | 178.7° | 176.8° |
| C14 | N04 | C10 | N02 | 179.6° | 178.8° |
| N04 | C14 | C15 | N05 | 0.8° | 3.9° |
| C14 | N04 | C10 | C11 | 1.4° | 1.5° |
| N04 | C14 | C19 | H15 | 0.6° | 2.2° |
| C15 | C14 | N04 | C10 | 38.3° | 40.2° |
| C14 | C15 | C21 | N05 | 177.7° | 179.4° |
| C14 | C15 | N05 | C13 | 70.8° | 61.1° |
| C15 | C14 | C19 | H15 | 179.5° | 177.8° |
| C14 | C15 | C21 | H17 | 178.9° | 178.1° |
| C14 | C15 | N05 | H20 | 109.2° | 119.4° |
| N04 | C10 | N02 | C11 | 179.1° | 179.8° |
| N04 | C10 | N02 | C07 | 179.5° | 6.9° |
| N04 | C10 | C11 | C13 | 36.1° | 39.2° |
| N04 | C10 | C11 | C16 | 143.1° | 141.2° |
| C12 | N03 | C09 | C07 | 177.8° | 172.8° |
| C12 | N03 | C08 | H5 | 52.4° | 52.8° |
| C12 | N03 | C08 | H6 | 67.3° | 67.3° |
| C12 | N03 | C09 | H7 | 61.8° | 67.3° |
| C12 | N03 | C09 | H8 | 57.3° | 52.8° |
| N03 | C12 | H9 | H10 | 120.0° | 120.0° |
| N03 | C12 | H9 | H11 | 120.0° | 120.0° |
| N03 | C12 | H10 | H11 | 120.0° | 120.0° |
| N03 | C09 | C07 | N02 | 15.6° | 53.8° |
| N03 | C09 | C07 | H7 | 120.4° | 120.0° |
| N03 | C09 | C07 | H8 | 120.4° | 120.0° |
| N03 | C09 | C07 | H3 | 136.7° | 65.9° |
| N03 | C09 | C07 | H4 | 105.5° | 173.7° |
| C09 | N03 | C08 | H5 | 162.4° | 176.9° |
| C09 | N03 | C08 | H6 | 42.6° | 56.9° |
| N03 | C09 | H7 | H8 | 118.7° | 120.1° |
| C09 | N03 | C12 | H9 | 73.6° | 64.3° |
| C09 | N03 | C12 | H10 | 166.4° | 55.7° |
| C09 | N03 | C12 | H11 | 46.4° | 175.7° |
| C21 | C15 | N05 | C13 | 107.0° | 118.3° |
| C15 | C21 | C23 | H18 | 179.8° | 179.9° |
| C21 | C15 | N05 | H20 | 73.0° | 61.3° |
| C10 | N02 | C07 | C09 | 153.2° | 128.8° |
| N02 | C10 | C11 | C13 | 143.0° | 140.6° |
| N02 | C10 | C11 | C16 | 37.8° | 39.0° |
| C10 | N02 | C06 | H1 | 76.1° | 9.1° |
| C10 | N02 | C06 | H2 | 42.3° | 111.5° |
| C10 | N02 | C07 | H3 | 85.7° | 111.5° |
| C10 | N02 | C07 | H4 | 32.1° | 8.9° |
| C07 | N02 | C10 | C11 | 0.4° | 173.3° |
| N02 | C07 | C09 | H3 | 121.1° | 119.7° |
| N02 | C07 | C09 | H4 | 121.1° | 119.9° |
| C07 | N02 | C06 | H1 | 103.6° | 170.8° |
| C07 | N02 | C06 | H2 | 138.0° | 68.6° |
| N02 | C07 | H3 | H4 | 116.4° | 120.6° |
| N02 | C07 | C09 | H7 | 136.1° | 66.1° |
| N02 | C07 | C09 | H8 | 104.8° | 173.8° |
| C15 | N05 | C13 | H20 | 180.0° | 179.5° |
| C15 | N05 | C13 | C11 | 71.1° | 58.5° |
| C15 | N05 | C13 | C17 | 106.2° | 118.9° |
| N05 | C15 | C21 | H17 | 1.2° | 2.6° |
| C10 | C11 | C13 | N05 | 1.5° | 5.0° |
| C10 | C11 | C13 | C16 | 179.3° | 179.7° |
| C10 | C11 | C13 | C17 | 178.9° | 177.6° |
| C10 | C11 | C16 | C18 | 180.0° | 178.3° |
| C10 | C11 | C16 | H12 | 0.0° | 1.6° |
| C09 | C07 | H3 | H4 | 116.5° | 120.4° |
| C07 | C09 | H7 | H8 | 118.7° | 120.0° |
| N05 | C13 | C11 | C17 | 177.5° | 177.4° |
| N05 | C13 | C11 | C16 | 177.9° | 175.3° |
| N05 | C13 | C17 | C20 | 178.7° | 175.9° |
| N05 | C13 | C17 | H13 | 1.3° | 4.1° |
| C13 | C11 | C16 | C18 | 0.8° | 1.3° |
| C11 | C13 | C17 | C20 | 1.3° | 1.5° |
| C13 | C11 | C16 | H12 | 179.2° | 178.8° |
| C11 | C13 | C17 | H13 | 178.7° | 178.5° |
| C11 | C13 | N05 | H20 | 108.9° | 122.0° |
| C16 | C11 | C13 | C17 | 0.4° | 2.1° |
| C11 | C16 | C18 | H12 | 180.0° | 179.9° |
| C11 | C16 | C18 | C20 | 1.2° | 0.0° |
| C11 | C16 | C18 | H14 | 178.9° | 179.9° |
| C13 | C17 | C20 | H13 | 180.0° | 180.0° |
| C13 | C17 | C20 | C18 | 1.0° | 0.1° |
| C13 | C17 | C20 | H16 | 179.0° | 180.0° |
| C17 | C13 | N05 | H20 | 73.8° | 60.7° |
| C16 | C18 | C20 | C17 | 0.2° | 0.7° |
| C16 | C18 | C20 | H14 | 180.0° | 180.0° |
| C16 | C18 | C20 | H16 | 179.8° | 179.2° |
| C17 | C20 | C18 | H16 | 180.0° | 179.9° |
| C17 | C20 | C18 | H14 | 179.9° | 179.3° |
| C20 | C18 | C16 | H12 | 178.9° | 179.8° |
| C18 | C20 | C17 | H13 | 179.0° | 179.9° |
| H1 | C06 | C08 | H5 | 84.2° | 66.5° |
| H1 | C06 | C08 | H6 | 35.5° | 53.6° |
| H2 | C06 | C08 | H5 | 34.2° | 54.1° |
| H2 | C06 | C08 | H6 | 153.9° | 174.2° |
| H3 | C07 | C09 | H7 | 102.8° | 174.2° |
| H3 | C07 | C09 | H8 | 16.3° | 54.1° |
| H4 | C07 | C09 | H7 | 15.0° | 53.8° |
| H4 | C07 | C09 | H8 | 134.1° | 66.3° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C16 | C18 | H14 | 1.1° | 0.2° |
| H13 | C17 | C20 | H16 | 1.0° | 0.0° |
| H14 | C18 | C20 | H16 | 0.1° | 0.8° |
| H17 | C21 | C23 | H18 | 0.2° | 0.1° |
