VUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL20 | C4 | sing | 1.74Å | 1.73Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | O21 | sing | 1.36Å | 1.37Å | |
| CL19 | C11 | sing | 1.74Å | 1.73Å | |
| C6 | C7 | sing | 1.47Å | 1.50Å | |
| N9 | C7 | sing | 1.35Å | 1.35Å | |
| N9 | C10 | sing | 1.40Å | 1.42Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | N16 | sing | 1.48Å | 1.47Å | |
| O17 | N16 | sing | 1.22Å | 1.23Å | |
| N16 | O18 | doub | 1.22Å | 1.22Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å | |
| N9 | H25 | sing | 0.97Å | 1.00Å | |
| C12 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H27 | sing | 1.08Å | 1.08Å | |
| C15 | H28 | sing | 1.08Å | 1.08Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL20 | C4 | C3 | 120.2° | 119.9° |
| CL20 | C4 | C5 | 119.9° | 119.8° |
| C4 | C3 | C2 | 120.0° | 120.4° |
| C3 | C4 | C5 | 119.8° | 120.3° |
| C4 | C3 | H23 | 120.0° | 119.8° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C3 | C2 | H22 | 119.8° | 120.0° |
| C2 | C3 | H23 | 120.0° | 119.8° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H24 | 119.6° | 120.0° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C2 | C1 | O21 | 117.5° | 120.1° |
| C1 | C2 | H22 | 119.8° | 120.0° |
| C5 | C6 | C1 | 118.9° | 119.6° |
| C5 | C6 | C7 | 118.8° | 120.2° |
| C6 | C5 | H24 | 119.6° | 120.1° |
| C6 | C1 | O21 | 122.4° | 120.1° |
| C1 | C6 | C7 | 122.3° | 120.2° |
| C1 | O21 | H1 | 109.5° | 114.0° |
| CL19 | C11 | C10 | 121.3° | 120.0° |
| CL19 | C11 | C12 | 118.3° | 120.1° |
| C6 | C7 | N9 | 112.7° | 120.0° |
| C6 | C7 | O8 | 121.3° | 120.0° |
| C7 | N9 | C10 | 130.8° | 120.0° |
| N9 | C7 | O8 | 126.0° | 120.0° |
| C7 | N9 | H25 | 114.6° | 120.0° |
| N9 | C10 | C11 | 117.3° | 120.1° |
| N9 | C10 | C15 | 123.8° | 120.1° |
| C10 | N9 | H25 | 114.6° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C11 | C10 | C15 | 118.9° | 119.8° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C11 | C12 | H26 | 119.6° | 120.0° |
| C10 | C15 | C14 | 120.3° | 119.9° |
| C10 | C15 | H28 | 119.9° | 120.0° |
| C12 | C13 | C14 | 118.9° | 120.1° |
| C12 | C13 | N16 | 120.3° | 119.9° |
| C13 | C12 | H26 | 119.7° | 119.9° |
| C15 | C14 | C13 | 120.7° | 120.1° |
| C15 | C14 | H27 | 119.6° | 119.9° |
| C14 | C15 | H28 | 119.8° | 120.1° |
| C14 | C13 | N16 | 120.7° | 119.9° |
| C13 | C14 | H27 | 119.7° | 119.9° |
| C13 | N16 | O17 | 118.3° | 120.1° |
| C13 | N16 | O18 | 117.6° | 120.0° |
| O17 | N16 | O18 | 124.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL20 | C4 | C3 | C5 | 179.8° | 180.0° |
| CL20 | C4 | C3 | C2 | 178.1° | 180.0° |
| CL20 | C4 | C5 | C6 | 178.3° | 180.0° |
| CL20 | C4 | C3 | H23 | 1.9° | 0.0° |
| CL20 | C4 | C5 | H24 | 1.7° | 0.0° |
| C4 | C3 | C2 | H23 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 1.9° | 0.1° |
| C4 | C3 | C2 | H22 | 179.7° | 179.9° |
| C3 | C4 | C5 | H24 | 178.1° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C2 | C1 | H22 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.7° | 0.0° |
| C3 | C2 | C1 | O21 | 176.6° | 179.7° |
| C4 | C5 | C6 | H24 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | C7 | 180.0° | 179.6° |
| C5 | C4 | C3 | H23 | 177.9° | 179.9° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C2 | C1 | C6 | O21 | 178.3° | 179.8° |
| C2 | C1 | C6 | C7 | 178.2° | 179.7° |
| C1 | C2 | C3 | H23 | 179.7° | 180.0° |
| C2 | C1 | O21 | H1 | 180.0° | 89.7° |
| C5 | C6 | C1 | C7 | 179.9° | 179.7° |
| C5 | C6 | C1 | O21 | 176.3° | 179.8° |
| C5 | C6 | C7 | N9 | 51.2° | 0.2° |
| C5 | C6 | C7 | O8 | 127.8° | 179.7° |
| C1 | C6 | C7 | N9 | 128.7° | 180.0° |
| C1 | C6 | C7 | O8 | 52.3° | 0.0° |
| C6 | C1 | C2 | H22 | 178.3° | 179.9° |
| C1 | C6 | C5 | H24 | 179.9° | 180.0° |
| C6 | C1 | O21 | H1 | 1.7° | 90.0° |
| O21 | C1 | C6 | C7 | 3.5° | 0.1° |
| O21 | C1 | C2 | H22 | 3.4° | 0.3° |
| CL19 | C11 | C10 | N9 | 1.1° | 0.1° |
| CL19 | C11 | C10 | C12 | 179.6° | 179.9° |
| CL19 | C11 | C10 | C15 | 179.9° | 179.8° |
| CL19 | C11 | C12 | C13 | 179.2° | 179.9° |
| CL19 | C11 | C12 | H26 | 0.8° | 0.1° |
| C6 | C7 | N9 | O8 | 178.9° | 180.0° |
| C6 | C7 | N9 | C10 | 178.1° | 175.5° |
| C7 | C6 | C5 | H24 | 0.0° | 0.3° |
| C6 | C7 | N9 | H25 | 1.9° | 4.6° |
| C7 | N9 | C10 | H25 | 180.0° | 179.9° |
| C7 | N9 | C10 | C11 | 179.0° | 145.0° |
| C7 | N9 | C10 | C15 | 2.3° | 34.7° |
| C10 | N9 | C7 | O8 | 3.0° | 4.4° |
| N9 | C10 | C11 | C15 | 178.8° | 179.7° |
| N9 | C10 | C11 | C12 | 178.5° | 180.0° |
| N9 | C10 | C15 | C14 | 178.1° | 179.7° |
| N9 | C10 | C15 | H28 | 1.9° | 0.0° |
| O8 | C7 | N9 | H25 | 177.0° | 175.5° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C15 | C14 | 0.6° | 0.6° |
| C11 | C10 | N9 | H25 | 1.0° | 35.0° |
| C10 | C11 | C12 | H26 | 179.7° | 180.0° |
| C11 | C10 | C15 | H28 | 179.3° | 179.7° |
| C12 | C11 | C10 | C15 | 0.3° | 0.3° |
| C11 | C12 | C13 | H26 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C11 | C12 | C13 | N16 | 178.9° | 179.9° |
| C10 | C15 | C14 | H28 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.3° | 0.6° |
| C15 | C10 | N9 | H25 | 177.7° | 145.3° |
| C10 | C15 | C14 | H27 | 179.7° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | N16 | 179.6° | 179.9° |
| C12 | C13 | N16 | O17 | 16.2° | 180.0° |
| C12 | C13 | N16 | O18 | 164.0° | 0.1° |
| C12 | C13 | C14 | H27 | 179.7° | 180.0° |
| C15 | C14 | C13 | H27 | 180.0° | 179.8° |
| C15 | C14 | C13 | N16 | 179.2° | 179.8° |
| C14 | C13 | N16 | O17 | 164.2° | 0.1° |
| C14 | C13 | N16 | O18 | 15.6° | 180.0° |
| C14 | C13 | C12 | H26 | 179.3° | 180.0° |
| C13 | C14 | C15 | H28 | 179.7° | 179.7° |
| C13 | N16 | O17 | O18 | 179.9° | 179.9° |
| N16 | C13 | C12 | H26 | 1.1° | 0.1° |
| N16 | C13 | C14 | H27 | 0.7° | 0.0° |
| H22 | C2 | C3 | H23 | 0.3° | 0.0° |
| H27 | C14 | C15 | H28 | 0.3° | 0.0° |
