V8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| O27 | C1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| O26 | C2 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| O28 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | N5 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | N7 | doub | 1.30Å | 1.36Å | Aromatic |
| N5 | C6 | sing | 1.46Å | 1.49Å | |
| C9 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | C25 | sing | 1.51Å | 1.49Å | |
| N7 | C8 | sing | 1.34Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| O18 | C14 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | O18 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| O29 | C25 | doub | 1.21Å | 1.26Å | |
| C25 | O30 | sing | 1.34Å | 1.27Å | |
| O30 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 109.3° | 109.5° |
| C2 | C1 | O27 | 108.9° | 109.5° |
| C1 | C2 | C3 | 109.6° | 109.2° |
| C1 | C2 | O26 | 111.1° | 109.5° |
| C2 | C1 | H1 | 110.6° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C6 | C1 | O27 | 105.2° | 109.5° |
| C1 | C6 | N5 | 110.4° | 108.9° |
| C1 | C6 | C25 | 110.1° | 109.6° |
| C1 | C6 | H6 | 107.7° | 109.6° |
| C6 | C1 | H1 | 110.7° | 109.5° |
| O27 | C1 | H1 | 112.0° | 109.4° |
| C1 | O27 | HO27 | 109.5° | 114.0° |
| C3 | C2 | O26 | 109.8° | 109.7° |
| C2 | C3 | C4 | 110.7° | 108.3° |
| C2 | C3 | O28 | 113.4° | 109.7° |
| C2 | C3 | H3 | 107.5° | 109.8° |
| C3 | C2 | H2 | 108.3° | 109.4° |
| O26 | C2 | H2 | 109.4° | 109.5° |
| C2 | O26 | HO26 | 109.5° | 114.0° |
| C4 | C3 | O28 | 107.9° | 109.7° |
| C3 | C4 | N5 | 124.2° | 123.9° |
| C3 | C4 | N7 | 126.3° | 127.4° |
| C4 | C3 | H3 | 108.3° | 109.7° |
| O28 | C3 | H3 | 108.9° | 109.6° |
| C3 | O28 | HO28 | 109.5° | 114.1° |
| N5 | C4 | N7 | 109.4° | 108.6° |
| C4 | N5 | C6 | 123.4° | 124.9° |
| C4 | N5 | C9 | 107.7° | 107.3° |
| C4 | N7 | C8 | 107.0° | 109.2° |
| C6 | N5 | C9 | 128.9° | 127.8° |
| N5 | C6 | C25 | 112.4° | 109.6° |
| N5 | C6 | H6 | 108.1° | 109.6° |
| N5 | C9 | C8 | 107.8° | 106.7° |
| N5 | C9 | H9 | 126.1° | 126.6° |
| C6 | C25 | O29 | 118.2° | 120.1° |
| C6 | C25 | O30 | 117.4° | 120.0° |
| C25 | C6 | H6 | 108.0° | 109.6° |
| N7 | C8 | C9 | 108.0° | 108.1° |
| N7 | C8 | C10 | 125.1° | 125.9° |
| C9 | C8 | C10 | 126.9° | 126.0° |
| C8 | C9 | H9 | 126.1° | 126.7° |
| C8 | C10 | C11 | 110.0° | 109.4° |
| C8 | C10 | H102 | 109.3° | 109.5° |
| C8 | C10 | H101 | 109.4° | 109.5° |
| C10 | C11 | C12 | 108.5° | 109.4° |
| C11 | C10 | H102 | 109.3° | 109.5° |
| C11 | C10 | H101 | 109.3° | 109.4° |
| C10 | C11 | H111 | 109.7° | 109.5° |
| C10 | C11 | H112 | 109.7° | 109.5° |
| C11 | C12 | C13 | 117.8° | 120.0° |
| C11 | C12 | C17 | 123.8° | 120.0° |
| C12 | C11 | H111 | 109.7° | 109.5° |
| C12 | C11 | H112 | 109.7° | 109.5° |
| C13 | C12 | C17 | 118.5° | 120.1° |
| C12 | C13 | C14 | 122.0° | 119.9° |
| C12 | C13 | H13 | 119.0° | 120.0° |
| C12 | C17 | C16 | 119.8° | 120.1° |
| C12 | C17 | H17 | 120.1° | 119.9° |
| C13 | C14 | C15 | 120.2° | 119.8° |
| C13 | C14 | O18 | 115.8° | 120.1° |
| C14 | C13 | H13 | 119.0° | 120.0° |
| C15 | C14 | O18 | 124.0° | 120.1° |
| C14 | C15 | C16 | 118.5° | 120.0° |
| C14 | C15 | H15 | 120.8° | 120.0° |
| C14 | O18 | C19 | 124.3° | 118.0° |
| C15 | C16 | C17 | 121.0° | 120.1° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C16 | C15 | H15 | 120.8° | 120.1° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| O18 | C19 | C20 | 117.9° | 120.1° |
| O18 | C19 | C24 | 122.2° | 120.1° |
| C20 | C19 | C24 | 119.8° | 119.9° |
| C19 | C20 | C21 | 120.5° | 119.9° |
| C19 | C20 | H20 | 119.7° | 120.0° |
| C19 | C24 | C23 | 119.7° | 120.0° |
| C19 | C24 | H24 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.1° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C21 | C20 | H20 | 119.7° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.1° |
| C21 | C22 | H22 | 120.5° | 119.9° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| C22 | C23 | C24 | 121.1° | 120.0° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| C23 | C22 | H22 | 120.5° | 119.9° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C24 | C23 | H23 | 119.5° | 119.9° |
| O29 | C25 | O30 | 124.4° | 120.0° |
| C25 | O30 | H4 | 109.5° | 117.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O27 | 116.8° | 120.0° |
| C2 | C1 | C6 | H1 | 122.0° | 120.1° |
| C2 | C1 | O27 | H1 | 122.7° | 120.0° |
| C1 | C2 | C3 | O26 | 122.3° | 120.0° |
| C1 | C2 | C3 | H2 | 118.2° | 119.8° |
| C1 | C2 | O26 | H2 | 119.8° | 120.1° |
| C1 | C2 | C3 | C4 | 45.9° | 48.8° |
| C1 | C2 | C3 | O28 | 167.3° | 168.5° |
| C2 | C1 | C6 | N5 | 50.2° | 50.3° |
| C2 | C1 | C6 | C25 | 174.8° | 170.2° |
| C2 | C1 | C6 | H6 | 67.6° | 69.5° |
| C2 | C1 | O27 | HO27 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 72.2° | 70.9° |
| C1 | C2 | O26 | HO26 | 180.0° | 179.9° |
| C6 | C1 | O27 | H1 | 120.2° | 120.0° |
| C6 | C1 | C2 | C3 | 65.6° | 69.4° |
| C6 | C1 | C2 | O26 | 172.9° | 170.5° |
| C1 | C6 | N5 | C4 | 18.9° | 17.1° |
| C1 | C6 | N5 | C25 | 123.3° | 119.8° |
| C1 | C6 | N5 | H6 | 117.6° | 119.8° |
| C1 | C6 | N5 | C9 | 162.3° | 162.9° |
| C1 | C6 | C25 | H6 | 117.4° | 120.2° |
| C1 | C6 | C25 | O29 | 82.5° | 0.3° |
| C1 | C6 | C25 | O30 | 99.4° | 179.7° |
| C6 | C1 | O27 | HO27 | 62.9° | 180.0° |
| C6 | C1 | C2 | H2 | 52.6° | 50.4° |
| O27 | C1 | C2 | C3 | 180.0° | 170.7° |
| O27 | C1 | C2 | O26 | 58.5° | 50.6° |
| O27 | C1 | C6 | N5 | 167.0° | 170.3° |
| O27 | C1 | C6 | C25 | 68.4° | 69.8° |
| O27 | C1 | C6 | H6 | 49.2° | 50.4° |
| O27 | C1 | C2 | H2 | 61.8° | 69.6° |
| C3 | C2 | O26 | H2 | 118.8° | 120.1° |
| C2 | C3 | C4 | O28 | 124.6° | 119.7° |
| C2 | C3 | C4 | H3 | 117.6° | 119.8° |
| C2 | C3 | O28 | H3 | 119.7° | 120.6° |
| C2 | C3 | C4 | N5 | 14.6° | 16.0° |
| C2 | C3 | C4 | N7 | 165.8° | 164.0° |
| C3 | C2 | C1 | H1 | 56.5° | 50.7° |
| C2 | C3 | O28 | HO28 | 180.0° | 178.8° |
| C3 | C2 | O26 | HO26 | 58.5° | 60.1° |
| O26 | C2 | C3 | C4 | 168.2° | 168.8° |
| O26 | C2 | C3 | O28 | 70.3° | 71.5° |
| O26 | C2 | C1 | H1 | 65.0° | 69.4° |
| O26 | C2 | C3 | H3 | 50.1° | 49.1° |
| C4 | C3 | O28 | H3 | 117.4° | 120.6° |
| C3 | C4 | N5 | N7 | 179.7° | 180.0° |
| C3 | C4 | N5 | C6 | 0.9° | 0.1° |
| C3 | C4 | N5 | C9 | 179.8° | 179.9° |
| C3 | C4 | N7 | C8 | 179.8° | 179.9° |
| C4 | C3 | O28 | HO28 | 57.0° | 59.9° |
| C4 | C3 | C2 | H2 | 72.3° | 71.0° |
| O28 | C3 | C4 | N5 | 139.2° | 135.7° |
| O28 | C3 | C4 | N7 | 41.2° | 44.2° |
| O28 | C3 | C2 | H2 | 49.1° | 48.7° |
| C4 | N5 | C6 | C9 | 178.7° | 180.0° |
| C4 | N5 | C6 | C25 | 142.2° | 136.9° |
| N5 | C4 | N7 | C8 | 0.1° | 0.0° |
| C4 | N5 | C9 | C8 | 0.7° | 0.0° |
| C4 | N5 | C6 | H6 | 98.7° | 102.8° |
| C4 | N5 | C9 | H9 | 179.3° | 180.0° |
| N5 | C4 | C3 | H3 | 103.0° | 103.8° |
| N7 | C4 | N5 | C6 | 179.5° | 179.9° |
| N7 | C4 | N5 | C9 | 0.5° | 0.0° |
| C4 | N7 | C8 | C9 | 0.4° | 0.0° |
| C4 | N7 | C8 | C10 | 179.1° | 179.9° |
| N7 | C4 | C3 | H3 | 76.6° | 76.3° |
| N5 | C6 | C25 | H6 | 119.1° | 120.4° |
| C6 | N5 | C9 | C8 | 179.6° | 179.9° |
| N5 | C6 | C25 | O29 | 40.9° | 119.7° |
| N5 | C6 | C25 | O30 | 137.2° | 60.3° |
| N5 | C6 | C1 | H1 | 71.8° | 69.7° |
| C6 | N5 | C9 | H9 | 0.4° | 0.0° |
| C9 | N5 | C6 | C25 | 39.1° | 43.1° |
| N5 | C9 | C8 | N7 | 0.7° | 0.0° |
| N5 | C9 | C8 | H9 | 180.0° | 180.0° |
| N5 | C9 | C8 | C10 | 178.8° | 179.9° |
| C9 | N5 | C6 | H6 | 80.1° | 77.3° |
| C6 | C25 | O29 | O30 | 177.9° | 180.0° |
| C6 | C25 | O30 | H4 | 178.0° | 179.9° |
| C25 | C6 | C1 | H1 | 52.8° | 50.1° |
| N7 | C8 | C9 | C10 | 179.4° | 179.9° |
| N7 | C8 | C10 | C11 | 80.5° | 55.1° |
| N7 | C8 | C9 | H9 | 179.3° | 180.0° |
| N7 | C8 | C10 | H102 | 39.6° | 64.9° |
| N7 | C8 | C10 | H101 | 159.4° | 175.0° |
| C9 | C8 | C10 | C11 | 98.8° | 125.1° |
| C9 | C8 | C10 | H102 | 141.1° | 114.9° |
| C9 | C8 | C10 | H101 | 21.2° | 5.1° |
| C8 | C10 | C11 | H102 | 120.1° | 120.0° |
| C8 | C10 | C11 | H101 | 120.1° | 120.0° |
| C8 | C10 | C11 | C12 | 174.4° | 180.0° |
| C10 | C8 | C9 | H9 | 1.2° | 0.1° |
| C8 | C10 | H102 | H101 | 119.8° | 120.0° |
| C8 | C10 | C11 | H111 | 54.6° | 60.0° |
| C8 | C10 | C11 | H112 | 65.7° | 60.0° |
| C10 | C11 | C12 | H111 | 119.8° | 120.0° |
| C10 | C11 | C12 | H112 | 119.9° | 120.0° |
| C10 | C11 | C12 | C13 | 71.2° | 90.0° |
| C10 | C11 | C12 | C17 | 108.5° | 89.8° |
| C11 | C10 | H102 | H101 | 119.7° | 120.0° |
| C10 | C11 | H111 | H112 | 120.5° | 120.0° |
| C11 | C12 | C13 | C17 | 179.8° | 179.8° |
| C11 | C12 | C13 | C14 | 179.8° | 179.7° |
| C11 | C12 | C17 | C16 | 178.7° | 180.0° |
| C12 | C11 | C10 | H102 | 65.5° | 60.0° |
| C12 | C11 | C10 | H101 | 54.3° | 60.0° |
| C12 | C11 | H111 | H112 | 120.4° | 120.0° |
| C11 | C12 | C17 | H17 | 1.4° | 0.0° |
| C11 | C12 | C13 | H13 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.8° | 0.6° |
| C12 | C13 | C14 | O18 | 179.8° | 179.7° |
| C13 | C12 | C17 | C16 | 1.6° | 0.2° |
| C13 | C12 | C11 | H111 | 48.6° | 30.0° |
| C13 | C12 | C11 | H112 | 168.9° | 150.0° |
| C13 | C12 | C17 | H17 | 178.4° | 179.7° |
| C17 | C12 | C13 | C14 | 0.5° | 0.5° |
| C12 | C17 | C16 | C15 | 1.5° | 0.1° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C12 | C11 | H111 | 131.6° | 150.3° |
| C17 | C12 | C11 | H112 | 11.3° | 30.3° |
| C12 | C17 | C16 | H16 | 178.5° | 180.0° |
| C17 | C12 | C13 | H13 | 179.5° | 179.8° |
| C13 | C14 | C15 | O18 | 179.4° | 179.7° |
| C13 | C14 | C15 | C16 | 0.9° | 0.3° |
| C13 | C14 | O18 | C19 | 138.8° | 67.6° |
| C13 | C14 | C15 | H15 | 179.1° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | O18 | C19 | 40.6° | 112.6° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C13 | H13 | 179.2° | 179.7° |
| O18 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | O18 | C19 | C20 | 160.1° | 173.9° |
| C14 | O18 | C19 | C24 | 20.9° | 6.4° |
| O18 | C14 | C15 | H15 | 0.2° | 0.0° |
| O18 | C14 | C13 | H13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 178.5° | 180.0° |
| C17 | C16 | C15 | H15 | 179.7° | 180.0° |
| O18 | C19 | C20 | C24 | 179.1° | 179.7° |
| O18 | C19 | C20 | C21 | 179.5° | 179.7° |
| O18 | C19 | C24 | C23 | 179.4° | 180.0° |
| O18 | C19 | C24 | H24 | 0.6° | 0.0° |
| O18 | C19 | C20 | H20 | 0.5° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.6° |
| C19 | C20 | C21 | C22 | 0.6° | 0.6° |
| C20 | C19 | C24 | C23 | 1.6° | 0.3° |
| C20 | C19 | C24 | H24 | 178.4° | 179.7° |
| C19 | C20 | C21 | H21 | 179.4° | 179.7° |
| C24 | C19 | C20 | C21 | 1.5° | 0.6° |
| C19 | C24 | C23 | C22 | 0.8° | 0.1° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C19 | C24 | C23 | H23 | 179.2° | 180.0° |
| C24 | C19 | C20 | H20 | 178.5° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.2° | 0.3° |
| C20 | C21 | C22 | H22 | 179.8° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C21 | C20 | H20 | 179.5° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.2° | 179.9° |
| C23 | C22 | C21 | H21 | 179.8° | 180.0° |
| C24 | C23 | C22 | H22 | 180.0° | 180.0° |
| O29 | C25 | O30 | H4 | 0.0° | 0.1° |
| O29 | C25 | C6 | H6 | 160.1° | 119.9° |
| O30 | C25 | C6 | H6 | 18.0° | 60.0° |
| H6 | C6 | C1 | H1 | 170.3° | 170.4° |
| H1 | C1 | O27 | HO27 | 57.3° | 60.0° |
| H1 | C1 | C2 | H2 | 174.7° | 170.5° |
| H3 | C3 | O28 | HO28 | 60.3° | 60.6° |
| H3 | C3 | C2 | H2 | 169.6° | 169.2° |
| H2 | C2 | O26 | HO26 | 60.3° | 60.0° |
| H102 | C10 | C11 | H111 | 174.7° | 180.0° |
| H102 | C10 | C11 | H112 | 54.4° | 60.0° |
| H101 | C10 | C11 | H111 | 65.5° | 60.0° |
| H101 | C10 | C11 | H112 | 174.2° | 180.0° |
| H17 | C17 | C16 | H16 | 1.6° | 0.0° |
| H16 | C16 | C15 | H15 | 0.3° | 0.0° |
| H24 | C24 | C23 | H23 | 0.8° | 0.0° |
| H23 | C23 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C21 | H21 | 0.2° | 0.0° |
| H21 | C21 | C20 | H20 | 0.5° | 0.1° |
