VLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | CL11 | sing | 1.74Å | 1.70Å | |
| C4 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.37Å | Aromatic |
| N14 | C15 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.46Å | Aromatic |
| C5 | C17 | sing | 1.48Å | 1.45Å | |
| C12 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C16 | C21 | sing | 1.47Å | 1.50Å | |
| C21 | O22 | sing | 1.35Å | 1.36Å | |
| C21 | O23 | doub | 1.22Å | 1.22Å | |
| C2 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å | |
| C6 | H27 | sing | 1.08Å | 1.08Å | |
| C7 | H28 | sing | 1.08Å | 1.08Å | |
| C8 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| O22 | H39 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.5° | 121.0° |
| C2 | C1 | C4 | 123.7° | 120.7° |
| C2 | C1 | CL11 | 118.6° | 119.6° |
| C1 | C2 | H24 | 120.3° | 119.5° |
| C2 | C3 | C13 | 119.6° | 119.8° |
| C3 | C2 | H24 | 120.3° | 119.5° |
| C2 | C3 | H25 | 120.2° | 120.1° |
| C4 | C1 | CL11 | 117.5° | 119.7° |
| C1 | C4 | C12 | 117.9° | 119.7° |
| C1 | C4 | H26 | 121.0° | 120.1° |
| C5 | C6 | C7 | 118.0° | 119.8° |
| C6 | C5 | C10 | 119.1° | 119.7° |
| C6 | C5 | C17 | 124.0° | 120.1° |
| C5 | C6 | H27 | 121.0° | 120.1° |
| C6 | C7 | C8 | 122.1° | 120.1° |
| C7 | C6 | H27 | 121.0° | 120.1° |
| C6 | C7 | H28 | 118.9° | 119.9° |
| C7 | C8 | C9 | 118.6° | 120.3° |
| C8 | C7 | H28 | 119.0° | 120.0° |
| C7 | C8 | H29 | 120.7° | 119.8° |
| C8 | C9 | C10 | 120.7° | 120.2° |
| C9 | C8 | H29 | 120.7° | 119.9° |
| C8 | C9 | H30 | 119.6° | 119.9° |
| C5 | C10 | C9 | 121.3° | 119.9° |
| C10 | C5 | C17 | 116.7° | 120.2° |
| C5 | C10 | H31 | 119.4° | 120.1° |
| C10 | C9 | H30 | 119.6° | 119.9° |
| C9 | C10 | H31 | 119.3° | 120.1° |
| C4 | C12 | C13 | 119.1° | 119.8° |
| C4 | C12 | C17 | 121.4° | 121.2° |
| C12 | C4 | H26 | 121.0° | 120.2° |
| C3 | C13 | C12 | 120.1° | 119.0° |
| C3 | C13 | N14 | 116.5° | 120.7° |
| C13 | C3 | H25 | 120.2° | 120.1° |
| C12 | C13 | N14 | 123.3° | 120.3° |
| C13 | C12 | C17 | 119.5° | 119.1° |
| C13 | N14 | C15 | 117.2° | 122.0° |
| N14 | C15 | C16 | 123.6° | 121.7° |
| N14 | C15 | C18 | 117.3° | 119.2° |
| C15 | C16 | C17 | 119.2° | 119.2° |
| C16 | C15 | C18 | 119.1° | 119.1° |
| C15 | C16 | C21 | 119.6° | 120.4° |
| C5 | C17 | C12 | 120.0° | 121.2° |
| C5 | C17 | C16 | 122.7° | 121.1° |
| C12 | C17 | C16 | 117.0° | 117.7° |
| C17 | C16 | C21 | 121.0° | 120.4° |
| C15 | C18 | C19 | 113.5° | 109.5° |
| C15 | C18 | C20 | 104.1° | 109.5° |
| C15 | C18 | H32 | 107.4° | 109.5° |
| C19 | C18 | C20 | 116.6° | 109.4° |
| C19 | C18 | H32 | 107.3° | 109.5° |
| C18 | C19 | H33 | 109.5° | 109.5° |
| C18 | C19 | H35 | 109.5° | 109.5° |
| C18 | C19 | H34 | 109.5° | 109.5° |
| C20 | C18 | H32 | 107.4° | 109.5° |
| C18 | C20 | H37 | 109.5° | 109.4° |
| C18 | C20 | H38 | 109.5° | 109.5° |
| C18 | C20 | H36 | 109.5° | 109.5° |
| C16 | C21 | O22 | 109.8° | 120.0° |
| C16 | C21 | O23 | 131.4° | 120.0° |
| O22 | C21 | O23 | 118.8° | 120.0° |
| C21 | O22 | H39 | 109.5° | 117.0° |
| H33 | C19 | H35 | 109.5° | 109.5° |
| H33 | C19 | H34 | 109.5° | 109.5° |
| H35 | C19 | H34 | 109.5° | 109.5° |
| H37 | C20 | H38 | 109.5° | 109.5° |
| H37 | C20 | H36 | 109.5° | 109.5° |
| H38 | C20 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H24 | 180.0° | 179.9° |
| C2 | C1 | C4 | CL11 | 175.4° | 179.8° |
| C2 | C1 | C4 | C12 | 2.3° | 0.0° |
| C1 | C2 | C3 | C13 | 2.6° | 0.1° |
| C1 | C2 | C3 | H25 | 177.4° | 180.0° |
| C2 | C1 | C4 | H26 | 177.7° | 180.0° |
| C3 | C2 | C1 | C4 | 2.9° | 0.1° |
| C3 | C2 | C1 | CL11 | 178.3° | 179.8° |
| C2 | C3 | C13 | H25 | 180.0° | 180.0° |
| C2 | C3 | C13 | C12 | 1.8° | 0.0° |
| C2 | C3 | C13 | N14 | 178.2° | 180.0° |
| C1 | C4 | C12 | H26 | 180.0° | 180.0° |
| C1 | C4 | C12 | C13 | 1.4° | 0.1° |
| C1 | C4 | C12 | C17 | 179.5° | 180.0° |
| C4 | C1 | C2 | H24 | 177.1° | 179.9° |
| C5 | C6 | C7 | H27 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.8° | 0.1° |
| C6 | C5 | C10 | C17 | 175.9° | 179.7° |
| C6 | C5 | C10 | C9 | 3.7° | 0.1° |
| C6 | C5 | C17 | C12 | 93.4° | 65.1° |
| C6 | C5 | C17 | C16 | 93.1° | 114.9° |
| C5 | C6 | C7 | H28 | 179.1° | 180.0° |
| C6 | C5 | C10 | H31 | 176.3° | 180.0° |
| C6 | C7 | C8 | H28 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 2.2° | 0.1° |
| C7 | C6 | C5 | C10 | 2.1° | 0.1° |
| C7 | C6 | C5 | C17 | 177.7° | 179.8° |
| C6 | C7 | C8 | H29 | 177.8° | 180.0° |
| C7 | C8 | C9 | H29 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | C6 | H27 | 179.2° | 180.0° |
| C7 | C8 | C9 | H30 | 179.4° | 179.9° |
| C8 | C9 | C10 | C5 | 2.4° | 0.1° |
| C8 | C9 | C10 | H30 | 180.0° | 179.9° |
| C9 | C8 | C7 | H28 | 177.8° | 180.0° |
| C8 | C9 | C10 | H31 | 177.7° | 179.9° |
| C5 | C10 | C9 | H31 | 180.0° | 179.9° |
| C10 | C5 | C17 | C12 | 90.9° | 115.2° |
| C10 | C5 | C17 | C16 | 82.6° | 64.8° |
| C10 | C5 | C6 | H27 | 177.9° | 180.0° |
| C5 | C10 | C9 | H30 | 177.7° | 180.0° |
| C9 | C10 | C5 | C17 | 179.6° | 179.8° |
| C10 | C9 | C8 | H29 | 179.4° | 180.0° |
| CL11 | C1 | C4 | C12 | 177.7° | 179.7° |
| CL11 | C1 | C2 | H24 | 1.8° | 0.3° |
| CL11 | C1 | C4 | H26 | 2.3° | 0.2° |
| C4 | C12 | C13 | C3 | 1.2° | 0.0° |
| C4 | C12 | C13 | C17 | 179.1° | 179.9° |
| C4 | C12 | C13 | N14 | 177.4° | 180.0° |
| C4 | C12 | C17 | C5 | 3.5° | 0.1° |
| C4 | C12 | C17 | C16 | 177.4° | 179.9° |
| C3 | C13 | C12 | N14 | 176.2° | 180.0° |
| C3 | C13 | N14 | C15 | 178.6° | 180.0° |
| C3 | C13 | C12 | C17 | 179.7° | 180.0° |
| C13 | C3 | C2 | H24 | 177.4° | 180.0° |
| C12 | C13 | N14 | C15 | 2.3° | 0.0° |
| C13 | C12 | C17 | C5 | 177.4° | 180.0° |
| C13 | C12 | C17 | C16 | 3.6° | 0.0° |
| C12 | C13 | C3 | H25 | 178.2° | 180.0° |
| C13 | C12 | C4 | H26 | 178.6° | 180.0° |
| C13 | N14 | C15 | C16 | 1.5° | 0.0° |
| N14 | C13 | C12 | C17 | 3.5° | 0.0° |
| C13 | N14 | C15 | C18 | 178.8° | 180.0° |
| N14 | C13 | C3 | H25 | 1.7° | 0.0° |
| N14 | C15 | C16 | C18 | 179.8° | 180.0° |
| N14 | C15 | C16 | C17 | 1.8° | 0.0° |
| N14 | C15 | C18 | C19 | 56.0° | 60.0° |
| N14 | C15 | C18 | C20 | 71.9° | 60.0° |
| N14 | C15 | C16 | C21 | 178.4° | 180.0° |
| N14 | C15 | C18 | H32 | 174.4° | 180.0° |
| C15 | C16 | C17 | C5 | 176.4° | 180.0° |
| C15 | C16 | C17 | C12 | 2.7° | 0.0° |
| C15 | C16 | C17 | C21 | 176.6° | 179.9° |
| C16 | C15 | C18 | C19 | 124.2° | 120.0° |
| C16 | C15 | C18 | C20 | 107.9° | 120.1° |
| C15 | C16 | C21 | O22 | 78.8° | 90.1° |
| C15 | C16 | C21 | O23 | 102.3° | 90.0° |
| C16 | C15 | C18 | H32 | 5.8° | 0.0° |
| C5 | C17 | C12 | C16 | 173.9° | 180.0° |
| C5 | C17 | C16 | C21 | 7.0° | 0.0° |
| C17 | C5 | C6 | H27 | 2.3° | 0.3° |
| C17 | C5 | C10 | H31 | 0.4° | 0.3° |
| C12 | C17 | C16 | C21 | 179.3° | 180.0° |
| C17 | C12 | C4 | H26 | 0.5° | 0.1° |
| C17 | C16 | C15 | C18 | 178.5° | 180.0° |
| C17 | C16 | C21 | O22 | 97.7° | 90.0° |
| C17 | C16 | C21 | O23 | 81.1° | 89.9° |
| C15 | C18 | C19 | C20 | 121.1° | 120.0° |
| C15 | C18 | C19 | H32 | 118.5° | 120.0° |
| C15 | C18 | C20 | H32 | 113.7° | 120.1° |
| C18 | C15 | C16 | C21 | 1.8° | 0.1° |
| C15 | C18 | C19 | H33 | 180.0° | 180.0° |
| C15 | C18 | C19 | H35 | 60.0° | 60.0° |
| C15 | C18 | C19 | H34 | 60.0° | 60.0° |
| C15 | C18 | C20 | H37 | 180.0° | 60.0° |
| C15 | C18 | C20 | H38 | 60.0° | 180.0° |
| C15 | C18 | C20 | H36 | 60.0° | 60.0° |
| C19 | C18 | C20 | H32 | 120.4° | 120.0° |
| C18 | C19 | H33 | H35 | 120.0° | 120.0° |
| C18 | C19 | H33 | H34 | 120.0° | 120.0° |
| C18 | C19 | H35 | H34 | 120.0° | 120.0° |
| C19 | C18 | C20 | H37 | 54.1° | 180.0° |
| C19 | C18 | C20 | H38 | 65.9° | 60.0° |
| C19 | C18 | C20 | H36 | 174.1° | 60.0° |
| C20 | C18 | C19 | H33 | 58.9° | 60.0° |
| C20 | C18 | C19 | H35 | 178.9° | 180.0° |
| C20 | C18 | C19 | H34 | 61.1° | 60.0° |
| C18 | C20 | H37 | H38 | 120.0° | 120.0° |
| C18 | C20 | H37 | H36 | 120.0° | 120.0° |
| C18 | C20 | H38 | H36 | 120.0° | 120.1° |
| C16 | C21 | O22 | O23 | 179.0° | 179.9° |
| C16 | C21 | O22 | H39 | 179.1° | 180.0° |
| O23 | C21 | O22 | H39 | 0.0° | 0.1° |
| H24 | C2 | C3 | H25 | 2.6° | 0.1° |
| H27 | C6 | C7 | H28 | 0.9° | 0.1° |
| H28 | C7 | C8 | H29 | 2.2° | 0.1° |
| H29 | C8 | C9 | H30 | 0.7° | 0.1° |
| H30 | C9 | C10 | H31 | 2.3° | 0.0° |
| H32 | C18 | C19 | H33 | 61.5° | 60.0° |
| H32 | C18 | C19 | H35 | 58.5° | 60.0° |
| H32 | C18 | C19 | H34 | 178.4° | 180.0° |
| H32 | C18 | C20 | H37 | 66.3° | 60.0° |
| H32 | C18 | C20 | H38 | 173.7° | 59.9° |
| H32 | C18 | C20 | H36 | 53.7° | 180.0° |
| H33 | C19 | H35 | H34 | 120.0° | 120.0° |
| H37 | C20 | H38 | H36 | 120.0° | 120.0° |
