XVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.47Å | |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | S6 | sing | 1.76Å | 1.71Å | |
| C3 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.49Å | |
| C5 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| S6 | C10 | sing | 1.81Å | 1.76Å | |
| C7 | C11 | sing | 1.47Å | 1.46Å | |
| C8 | C12 | sing | 1.40Å | 1.47Å | |
| C8 | N13 | doub | 1.31Å | 1.33Å | |
| C11 | C14 | sing | 1.48Å | 1.50Å | |
| C11 | O15 | doub | 1.22Å | 1.24Å | |
| C12 | C16 | doub | 1.37Å | 1.34Å | |
| N13 | N17 | sing | 1.28Å | 1.30Å | |
| C14 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C20 | sing | 1.41Å | 1.46Å | |
| N17 | C20 | sing | 1.35Å | 1.40Å | |
| C18 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CL22 | sing | 1.74Å | 1.70Å | |
| C19 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | CL24 | sing | 1.74Å | 1.70Å | |
| C20 | O25 | doub | 1.22Å | 1.21Å | |
| C21 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | CL27 | sing | 1.74Å | 1.70Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| N17 | H38 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 121.1° | 120.1° |
| C2 | C1 | C4 | 117.9° | 120.0° |
| C1 | C2 | C5 | 118.3° | 120.1° |
| C1 | C2 | S6 | 116.9° | 119.9° |
| C3 | C1 | C4 | 121.0° | 119.9° |
| C1 | C3 | C7 | 119.1° | 119.9° |
| C1 | C3 | H28 | 120.5° | 120.1° |
| C1 | C4 | C8 | 120.2° | 109.5° |
| C1 | C4 | H30 | 106.7° | 109.5° |
| C1 | C4 | H29 | 106.7° | 109.4° |
| C5 | C2 | S6 | 124.7° | 119.9° |
| C2 | C5 | C9 | 121.2° | 120.1° |
| C2 | C5 | H31 | 119.4° | 119.9° |
| C2 | S6 | C10 | 108.3° | 103.0° |
| C3 | C7 | C9 | 120.5° | 119.8° |
| C3 | C7 | C11 | 120.6° | 120.1° |
| C7 | C3 | H28 | 120.5° | 120.0° |
| C4 | C8 | C12 | 118.5° | 119.8° |
| C4 | C8 | N13 | 118.9° | 119.7° |
| C8 | C4 | H30 | 106.7° | 109.5° |
| C8 | C4 | H29 | 106.7° | 109.4° |
| C5 | C9 | C7 | 119.8° | 120.0° |
| C9 | C5 | H31 | 119.4° | 120.0° |
| C5 | C9 | H32 | 120.1° | 120.0° |
| C9 | C7 | C11 | 119.0° | 120.1° |
| C7 | C9 | H32 | 120.1° | 120.0° |
| S6 | C10 | H35 | 109.5° | 109.5° |
| S6 | C10 | H34 | 109.5° | 109.5° |
| S6 | C10 | H33 | 109.5° | 109.5° |
| C7 | C11 | C14 | 119.5° | 120.0° |
| C7 | C11 | O15 | 119.2° | 120.0° |
| C12 | C8 | N13 | 122.5° | 120.5° |
| C8 | C12 | C16 | 118.9° | 118.3° |
| C8 | C12 | H36 | 120.5° | 120.8° |
| C8 | N13 | N17 | 118.4° | 122.4° |
| C14 | C11 | O15 | 121.3° | 120.0° |
| C11 | C14 | C18 | 120.6° | 120.1° |
| C11 | C14 | C19 | 121.2° | 120.2° |
| C12 | C16 | C20 | 117.4° | 117.8° |
| C12 | C16 | H37 | 121.3° | 121.1° |
| C16 | C12 | H36 | 120.5° | 120.8° |
| N13 | N17 | C20 | 124.6° | 121.7° |
| N13 | N17 | H38 | 117.7° | 119.2° |
| C18 | C14 | C19 | 118.2° | 119.7° |
| C14 | C18 | C21 | 120.9° | 119.8° |
| C14 | C18 | CL22 | 119.7° | 120.1° |
| C14 | C19 | C23 | 122.3° | 119.8° |
| C14 | C19 | CL24 | 117.9° | 120.1° |
| C16 | C20 | N17 | 117.8° | 119.3° |
| C16 | C20 | O25 | 126.6° | 120.3° |
| C20 | C16 | H37 | 121.3° | 121.1° |
| N17 | C20 | O25 | 115.5° | 120.4° |
| C20 | N17 | H38 | 117.7° | 119.1° |
| C21 | C18 | CL22 | 119.4° | 120.1° |
| C18 | C21 | C26 | 119.5° | 120.1° |
| C18 | C21 | H39 | 120.2° | 119.9° |
| C23 | C19 | CL24 | 119.8° | 120.1° |
| C19 | C23 | C26 | 118.0° | 120.2° |
| C19 | C23 | H40 | 120.9° | 119.9° |
| C21 | C26 | C23 | 121.0° | 120.3° |
| C21 | C26 | CL27 | 118.1° | 119.8° |
| C26 | C21 | H39 | 120.3° | 120.0° |
| C23 | C26 | CL27 | 120.8° | 119.9° |
| C26 | C23 | H40 | 121.0° | 119.9° |
| H35 | C10 | H34 | 109.4° | 109.4° |
| H35 | C10 | H33 | 109.4° | 109.5° |
| H34 | C10 | H33 | 109.5° | 109.4° |
| H30 | C4 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 179.1° | 179.7° |
| C1 | C2 | C5 | S6 | 178.3° | 179.9° |
| C2 | C1 | C3 | C7 | 1.0° | 0.0° |
| C2 | C1 | C4 | C8 | 159.1° | 85.0° |
| C1 | C2 | C5 | C9 | 1.4° | 0.0° |
| C1 | C2 | S6 | C10 | 171.9° | 180.0° |
| C2 | C1 | C3 | H28 | 179.1° | 180.0° |
| C2 | C1 | C4 | H30 | 79.4° | 155.0° |
| C2 | C1 | C4 | H29 | 37.6° | 35.0° |
| C1 | C2 | C5 | H31 | 178.7° | 180.0° |
| C3 | C1 | C2 | C5 | 1.6° | 0.0° |
| C3 | C1 | C2 | S6 | 180.0° | 179.9° |
| C1 | C3 | C7 | H28 | 180.0° | 180.0° |
| C3 | C1 | C4 | C8 | 21.8° | 95.3° |
| C1 | C3 | C7 | C9 | 0.0° | 0.0° |
| C1 | C3 | C7 | C11 | 179.5° | 180.0° |
| C3 | C1 | C4 | H30 | 99.7° | 24.8° |
| C3 | C1 | C4 | H29 | 143.3° | 144.7° |
| C4 | C1 | C2 | C5 | 179.3° | 179.8° |
| C4 | C1 | C2 | S6 | 0.9° | 0.3° |
| C4 | C1 | C3 | C7 | 180.0° | 179.8° |
| C1 | C4 | C8 | H30 | 121.5° | 120.1° |
| C1 | C4 | C8 | H29 | 121.5° | 119.9° |
| C1 | C4 | C8 | C12 | 45.9° | 180.0° |
| C1 | C4 | C8 | N13 | 136.1° | 0.6° |
| C4 | C1 | C3 | H28 | 0.0° | 0.3° |
| C1 | C4 | H30 | H29 | 115.1° | 120.0° |
| C2 | C5 | C9 | H31 | 180.0° | 180.0° |
| C2 | C5 | C9 | C7 | 0.5° | 0.0° |
| C5 | C2 | S6 | C10 | 9.8° | 0.1° |
| C2 | C5 | C9 | H32 | 179.6° | 180.0° |
| S6 | C2 | C5 | C9 | 179.6° | 179.9° |
| C2 | S6 | C10 | H35 | 180.0° | 179.9° |
| C2 | S6 | C10 | H34 | 60.0° | 60.0° |
| C2 | S6 | C10 | H33 | 60.0° | 60.0° |
| S6 | C2 | C5 | H31 | 0.4° | 0.1° |
| C3 | C7 | C9 | C5 | 0.2° | 0.0° |
| C3 | C7 | C9 | C11 | 179.6° | 180.0° |
| C3 | C7 | C11 | C14 | 2.3° | 175.0° |
| C3 | C7 | C11 | O15 | 177.9° | 5.0° |
| C3 | C7 | C9 | H32 | 179.8° | 180.0° |
| C4 | C8 | C12 | N13 | 177.9° | 179.4° |
| C4 | C8 | C12 | C16 | 174.6° | 180.0° |
| C4 | C8 | N13 | N17 | 177.6° | 179.7° |
| C8 | C4 | H30 | H29 | 115.2° | 120.0° |
| C4 | C8 | C12 | H36 | 5.4° | 0.1° |
| C5 | C9 | C7 | H32 | 180.0° | 180.0° |
| C5 | C9 | C7 | C11 | 179.8° | 180.0° |
| C9 | C7 | C11 | C14 | 177.3° | 5.0° |
| C9 | C7 | C11 | O15 | 2.5° | 175.0° |
| C9 | C7 | C3 | H28 | 180.0° | 180.0° |
| C7 | C9 | C5 | H31 | 179.5° | 179.9° |
| S6 | C10 | H35 | H34 | 120.0° | 120.0° |
| S6 | C10 | H35 | H33 | 120.0° | 120.1° |
| S6 | C10 | H34 | H33 | 120.0° | 120.0° |
| C7 | C11 | C14 | O15 | 179.8° | 180.0° |
| C7 | C11 | C14 | C18 | 83.7° | 95.0° |
| C7 | C11 | C14 | C19 | 95.4° | 84.9° |
| C11 | C7 | C3 | H28 | 0.5° | 0.0° |
| C11 | C7 | C9 | H32 | 0.2° | 0.0° |
| C8 | C12 | C16 | H36 | 180.0° | 179.9° |
| C12 | C8 | N13 | N17 | 0.4° | 0.9° |
| C8 | C12 | C16 | C20 | 1.7° | 0.1° |
| C8 | C12 | C16 | H37 | 178.3° | 179.8° |
| C12 | C8 | C4 | H30 | 167.4° | 59.9° |
| C12 | C8 | C4 | H29 | 75.6° | 60.0° |
| N13 | C8 | C12 | C16 | 3.3° | 0.6° |
| C8 | N13 | N17 | C20 | 4.2° | 0.6° |
| N13 | C8 | C4 | H30 | 14.6° | 119.5° |
| N13 | C8 | C4 | H29 | 102.4° | 120.6° |
| N13 | C8 | C12 | H36 | 176.7° | 179.5° |
| C8 | N13 | N17 | H38 | 175.8° | 180.0° |
| C11 | C14 | C18 | C19 | 179.1° | 179.9° |
| C11 | C14 | C18 | C21 | 179.7° | 180.0° |
| C11 | C14 | C18 | CL22 | 0.6° | 0.2° |
| C11 | C14 | C19 | C23 | 179.5° | 179.5° |
| C11 | C14 | C19 | CL24 | 0.9° | 0.4° |
| O15 | C11 | C14 | C18 | 96.1° | 85.1° |
| O15 | C11 | C14 | C19 | 84.8° | 95.0° |
| C12 | C16 | C20 | H37 | 180.0° | 179.8° |
| C12 | C16 | C20 | N17 | 2.3° | 0.2° |
| C12 | C16 | C20 | O25 | 178.6° | 179.7° |
| N13 | N17 | C20 | C16 | 5.6° | 0.1° |
| N13 | N17 | C20 | H38 | 180.0° | 179.3° |
| N13 | N17 | C20 | O25 | 177.6° | 180.0° |
| C14 | C18 | C21 | CL22 | 179.7° | 179.8° |
| C18 | C14 | C19 | C23 | 0.4° | 0.6° |
| C18 | C14 | C19 | CL24 | 178.2° | 179.7° |
| C14 | C18 | C21 | C26 | 0.8° | 0.2° |
| C14 | C18 | C21 | H39 | 179.2° | 179.7° |
| C19 | C14 | C18 | C21 | 0.6° | 0.1° |
| C19 | C14 | C18 | CL22 | 179.8° | 179.7° |
| C14 | C19 | C23 | CL24 | 178.6° | 179.1° |
| C14 | C19 | C23 | C26 | 0.5° | 0.8° |
| C14 | C19 | C23 | H40 | 179.5° | 179.2° |
| C16 | C20 | N17 | O25 | 176.8° | 179.9° |
| C20 | C16 | C12 | H36 | 178.3° | 180.0° |
| C16 | C20 | N17 | H38 | 174.4° | 179.4° |
| N17 | C20 | C16 | H37 | 177.7° | 180.0° |
| C18 | C21 | C26 | H39 | 180.0° | 180.0° |
| C18 | C21 | C26 | C23 | 0.9° | 0.0° |
| C18 | C21 | C26 | CL27 | 178.9° | 180.0° |
| CL22 | C18 | C21 | C26 | 179.5° | 180.0° |
| CL22 | C18 | C21 | H39 | 0.5° | 0.0° |
| C19 | C23 | C26 | C21 | 0.7° | 0.5° |
| C19 | C23 | C26 | H40 | 180.0° | 180.0° |
| C19 | C23 | C26 | CL27 | 178.6° | 179.5° |
| CL24 | C19 | C23 | C26 | 178.1° | 179.9° |
| CL24 | C19 | C23 | H40 | 1.9° | 0.1° |
| O25 | C20 | C16 | H37 | 1.3° | 0.1° |
| O25 | C20 | N17 | H38 | 2.4° | 0.7° |
| C21 | C26 | C23 | CL27 | 177.9° | 180.0° |
| C21 | C26 | C23 | H40 | 179.3° | 179.5° |
| C23 | C26 | C21 | H39 | 179.1° | 180.0° |
| CL27 | C26 | C21 | H39 | 1.2° | 0.0° |
| CL27 | C26 | C23 | H40 | 1.4° | 0.5° |
| H35 | C10 | H34 | H33 | 119.9° | 120.0° |
| H37 | C16 | C12 | H36 | 1.7° | 0.2° |
| H31 | C5 | C9 | H32 | 0.4° | 0.0° |
