XVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| CL1 | C1 | sing | 1.74Å | 1.78Å | |
| O1 | C13 | sing | 1.35Å | 1.39Å | |
| C10 | C9 | sing | 1.41Å | 1.36Å | Aromatic |
| C13 | N2 | sing | 1.36Å | 1.31Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.52Å | |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| F3 | C14 | sing | 1.40Å | 1.36Å | |
| C5 | O2 | sing | 1.36Å | 1.40Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | F2 | sing | 1.40Å | 1.36Å | |
| C14 | O2 | sing | 1.43Å | 1.39Å | |
| C14 | F1 | sing | 1.40Å | 1.36Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N1 | C13 | 108.7° | 109.6° |
| N1 | C10 | C11 | 133.3° | 133.2° |
| N1 | C10 | C9 | 106.5° | 107.0° |
| N1 | C13 | O1 | 125.5° | 125.0° |
| N1 | C13 | N2 | 109.2° | 109.9° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C11 | C10 | C9 | 120.2° | 119.7° |
| C10 | C11 | H4 | 120.3° | 120.0° |
| C11 | C12 | C7 | 120.4° | 120.5° |
| C12 | C11 | H4 | 120.3° | 119.9° |
| C11 | C12 | H5 | 119.8° | 119.7° |
| CL1 | C1 | C6 | 120.6° | 120.0° |
| CL1 | C1 | C2 | 119.4° | 120.1° |
| O1 | C13 | N2 | 125.2° | 125.0° |
| C13 | O1 | H1 | 109.5° | 114.0° |
| C10 | C9 | N2 | 107.0° | 106.1° |
| C10 | C9 | C8 | 120.3° | 119.9° |
| C13 | N2 | C9 | 108.5° | 107.3° |
| C13 | N2 | H8 | 125.7° | 126.4° |
| C12 | C7 | C8 | 120.0° | 120.2° |
| C12 | C7 | C6 | 119.8° | 119.9° |
| C7 | C12 | H5 | 119.8° | 119.8° |
| N2 | C9 | C8 | 132.7° | 133.9° |
| C9 | N2 | H8 | 125.7° | 126.4° |
| C9 | C8 | C7 | 119.7° | 119.6° |
| C9 | C8 | H3 | 120.2° | 120.1° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C7 | C8 | H3 | 120.1° | 120.3° |
| C7 | C6 | C1 | 120.0° | 120.2° |
| C7 | C6 | C5 | 119.6° | 120.2° |
| C6 | C1 | C2 | 120.0° | 119.9° |
| C1 | C6 | C5 | 120.3° | 119.7° |
| C1 | C2 | C3 | 119.7° | 120.3° |
| C1 | C2 | H6 | 120.2° | 119.9° |
| C6 | C5 | O2 | 119.4° | 120.1° |
| C6 | C5 | C4 | 119.9° | 119.8° |
| C2 | C3 | C4 | 120.4° | 120.3° |
| C3 | C2 | H6 | 120.2° | 119.8° |
| C2 | C3 | H7 | 119.8° | 119.8° |
| F3 | C14 | F2 | 109.4° | 109.5° |
| F3 | C14 | O2 | 108.6° | 109.5° |
| F3 | C14 | F1 | 110.0° | 109.5° |
| O2 | C5 | C4 | 120.7° | 120.1° |
| C5 | O2 | C14 | 114.9° | 117.0° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C3 | C4 | H2 | 120.1° | 119.9° |
| C4 | C3 | H7 | 119.8° | 119.9° |
| F2 | C14 | O2 | 109.5° | 109.4° |
| F2 | C14 | F1 | 109.7° | 109.4° |
| O2 | C14 | F1 | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | C11 | C9 | 179.9° | 179.9° |
| N1 | C10 | C11 | C12 | 179.5° | 179.9° |
| C10 | N1 | C13 | O1 | 179.3° | 180.0° |
| C10 | N1 | C13 | N2 | 0.0° | 0.0° |
| N1 | C10 | C9 | N2 | 0.1° | 0.0° |
| N1 | C10 | C9 | C8 | 179.3° | 180.0° |
| N1 | C10 | C11 | H4 | 0.4° | 0.0° |
| C13 | N1 | C10 | C11 | 179.9° | 180.0° |
| N1 | C13 | O1 | N2 | 179.2° | 180.0° |
| C13 | N1 | C10 | C9 | 0.0° | 0.1° |
| N1 | C13 | N2 | C9 | 0.1° | 0.0° |
| N1 | C13 | N2 | H8 | 180.0° | 180.0° |
| N1 | C13 | O1 | H1 | 0.0° | 90.0° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.0° | 0.1° |
| C11 | C10 | C9 | N2 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C12 | C7 | H5 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.1° | 0.1° |
| C11 | C12 | C7 | C6 | 180.0° | 180.0° |
| CL1 | C1 | C6 | C7 | 0.4° | 0.1° |
| CL1 | C1 | C6 | C2 | 179.8° | 179.9° |
| CL1 | C1 | C6 | C5 | 179.7° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.9° | 179.7° |
| CL1 | C1 | C2 | H6 | 0.0° | 0.1° |
| O1 | C13 | N2 | C9 | 179.4° | 180.0° |
| O1 | C13 | N2 | H8 | 0.7° | 0.0° |
| C10 | C9 | N2 | C13 | 0.1° | 0.0° |
| C10 | C9 | N2 | C8 | 179.2° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C9 | C10 | C11 | H4 | 179.6° | 179.9° |
| C10 | C9 | N2 | H8 | 180.0° | 180.0° |
| C13 | N2 | C9 | H8 | 180.0° | 180.0° |
| C13 | N2 | C9 | C8 | 179.2° | 180.0° |
| N2 | C13 | O1 | H1 | 179.2° | 90.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C12 | C7 | C8 | C6 | 180.0° | 180.0° |
| C12 | C7 | C6 | C1 | 104.6° | 115.0° |
| C12 | C7 | C6 | C5 | 74.7° | 65.0° |
| C12 | C7 | C8 | H3 | 179.8° | 180.0° |
| C7 | C12 | C11 | H4 | 180.0° | 179.9° |
| N2 | C9 | C8 | C7 | 179.7° | 180.0° |
| N2 | C9 | C8 | H3 | 0.3° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C8 | C9 | N2 | H8 | 0.8° | 0.0° |
| C8 | C7 | C6 | C1 | 75.4° | 65.0° |
| C8 | C7 | C6 | C5 | 105.3° | 115.0° |
| C8 | C7 | C12 | H5 | 179.9° | 180.0° |
| C7 | C6 | C1 | C5 | 179.3° | 179.9° |
| C7 | C6 | C1 | C2 | 179.8° | 180.0° |
| C7 | C6 | C5 | O2 | 1.1° | 0.0° |
| C7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 0.2° | 0.0° |
| C6 | C7 | C12 | H5 | 0.1° | 0.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C6 | C5 | O2 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C1 | C2 | H6 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C1 | C2 | C3 | H6 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C6 | C5 | O2 | C4 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C6 | C5 | O2 | C14 | 119.1° | 180.0° |
| C6 | C5 | C4 | H2 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | H2 | 179.8° | 179.8° |
| F3 | C14 | O2 | C5 | 37.1° | 60.0° |
| F3 | C14 | F2 | O2 | 118.9° | 120.1° |
| F3 | C14 | F2 | F1 | 120.7° | 120.0° |
| F3 | C14 | O2 | F1 | 120.2° | 120.0° |
| O2 | C5 | C4 | C3 | 179.5° | 179.8° |
| C5 | O2 | C14 | F2 | 156.5° | 60.1° |
| C5 | O2 | C14 | F1 | 83.1° | 180.0° |
| O2 | C5 | C4 | H2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.6° |
| C4 | C5 | O2 | C14 | 61.9° | 0.0° |
| C5 | C4 | C3 | H7 | 179.8° | 180.0° |
| C4 | C3 | C2 | H6 | 180.0° | 179.7° |
| F2 | C14 | O2 | F1 | 120.4° | 119.9° |
| H2 | C4 | C3 | H7 | 0.2° | 0.3° |
| H4 | C11 | C12 | H5 | 0.0° | 0.2° |
| H6 | C2 | C3 | H7 | 0.1° | 0.2° |
