VXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.48Å | |
| C11 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | O10 | sing | 1.36Å | 1.38Å | |
| C5 | O6 | sing | 1.36Å | 1.39Å | |
| C8 | C9 | sing | 1.52Å | 1.51Å | |
| C8 | C7 | sing | 1.52Å | 1.51Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C7 | O6 | sing | 1.43Å | 1.41Å | |
| C12 | N13 | sing | 1.47Å | 1.46Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| N13 | H132 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 118.6° | 120.2° |
| C2 | C3 | C4 | 120.3° | 120.2° |
| C3 | C2 | H2 | 120.7° | 119.9° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C2 | C1 | C11 | 121.3° | 119.7° |
| C1 | C2 | H2 | 120.7° | 119.9° |
| C2 | C1 | H1 | 119.3° | 120.1° |
| C3 | C4 | C5 | 121.1° | 119.7° |
| C3 | C4 | C12 | 121.7° | 120.1° |
| C4 | C3 | H3 | 119.9° | 119.8° |
| C1 | C11 | C5 | 119.7° | 120.1° |
| C1 | C11 | O10 | 117.9° | 120.3° |
| C11 | C1 | H1 | 119.4° | 120.1° |
| C5 | C4 | C12 | 117.2° | 120.1° |
| C4 | C5 | C11 | 119.1° | 120.1° |
| C4 | C5 | O6 | 114.7° | 120.3° |
| C4 | C12 | N13 | 109.9° | 109.5° |
| C4 | C12 | H121 | 109.4° | 109.5° |
| C4 | C12 | H122 | 109.4° | 109.5° |
| C5 | C11 | O10 | 122.4° | 119.6° |
| C11 | C5 | O6 | 126.2° | 119.7° |
| C11 | O10 | C9 | 105.3° | 115.9° |
| C5 | O6 | C7 | 109.1° | 115.9° |
| C9 | C8 | C7 | 107.3° | 112.3° |
| C8 | C9 | O10 | 107.9° | 110.8° |
| C9 | C8 | H81C | 110.0° | 108.9° |
| C9 | C8 | H82C | 110.0° | 109.0° |
| C8 | C9 | H91C | 109.9° | 109.2° |
| C8 | C9 | H92C | 109.9° | 109.2° |
| C8 | C7 | O6 | 105.2° | 110.8° |
| C7 | C8 | H81C | 110.0° | 108.9° |
| C7 | C8 | H82C | 110.0° | 108.8° |
| C8 | C7 | H71C | 110.5° | 109.2° |
| C8 | C7 | H72C | 110.5° | 109.2° |
| O10 | C9 | H91C | 109.8° | 109.3° |
| O10 | C9 | H92C | 109.8° | 109.2° |
| O6 | C7 | H71C | 110.5° | 109.2° |
| O6 | C7 | H72C | 110.5° | 109.2° |
| N13 | C12 | H121 | 109.4° | 109.4° |
| N13 | C12 | H122 | 109.4° | 109.5° |
| C12 | N13 | H131 | 109.5° | 111.0° |
| C12 | N13 | H132 | 109.5° | 111.0° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H81C | C8 | H82C | 109.5° | 108.8° |
| H91C | C9 | H92C | 109.5° | 109.2° |
| H71C | C7 | H72C | 109.5° | 109.2° |
| H131 | N13 | H132 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C11 | 0.8° | 0.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | C12 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C11 | H1 | 180.0° | 179.9° |
| C2 | C1 | C11 | C5 | 1.7° | 0.0° |
| C2 | C1 | C11 | O10 | 179.5° | 179.9° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C3 | C4 | C5 | C12 | 179.7° | 180.0° |
| C3 | C4 | C5 | C11 | 0.1° | 0.0° |
| C3 | C4 | C5 | O6 | 179.8° | 179.9° |
| C3 | C4 | C12 | N13 | 28.5° | 100.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.7° |
| C3 | C4 | C12 | H121 | 148.6° | 20.0° |
| C3 | C4 | C12 | H122 | 91.6° | 140.0° |
| C1 | C11 | C5 | C4 | 1.2° | 0.0° |
| C1 | C11 | C5 | O10 | 178.7° | 179.9° |
| C1 | C11 | C5 | O6 | 178.5° | 179.9° |
| C1 | C11 | O10 | C9 | 130.7° | 111.8° |
| C11 | C1 | C2 | H2 | 179.2° | 179.7° |
| C4 | C5 | C11 | O6 | 179.7° | 180.0° |
| C4 | C5 | C11 | O10 | 179.9° | 180.0° |
| C4 | C5 | O6 | C7 | 151.6° | 111.8° |
| C5 | C4 | C12 | N13 | 151.2° | 80.0° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C5 | C4 | C12 | H121 | 31.1° | 160.1° |
| C5 | C4 | C12 | H122 | 88.7° | 40.1° |
| C12 | C4 | C5 | C11 | 179.8° | 179.9° |
| C12 | C4 | C5 | O6 | 0.5° | 0.1° |
| C4 | C12 | N13 | H121 | 120.1° | 120.0° |
| C4 | C12 | N13 | H122 | 120.1° | 120.0° |
| C12 | C4 | C3 | H3 | 0.7° | 0.0° |
| C4 | C12 | H121 | H122 | 119.8° | 120.0° |
| C4 | C12 | N13 | H131 | 180.0° | 56.0° |
| C4 | C12 | N13 | H132 | 60.0° | 180.0° |
| C5 | C11 | O10 | C9 | 50.6° | 68.3° |
| C11 | C5 | O6 | C7 | 28.1° | 68.3° |
| C5 | C11 | C1 | H1 | 178.3° | 180.0° |
| O10 | C11 | C5 | O6 | 0.2° | 0.0° |
| C11 | O10 | C9 | C8 | 96.7° | 84.5° |
| O10 | C11 | C1 | H1 | 0.5° | 0.1° |
| C11 | O10 | C9 | H91C | 143.6° | 35.9° |
| C11 | O10 | C9 | H92C | 23.1° | 155.3° |
| C5 | O6 | C7 | C8 | 91.1° | 84.4° |
| C5 | O6 | C7 | H71C | 149.6° | 155.3° |
| C5 | O6 | C7 | H72C | 28.2° | 36.0° |
| C9 | C8 | C7 | H81C | 119.7° | 120.8° |
| C9 | C8 | C7 | H82C | 119.6° | 120.7° |
| C8 | C9 | O10 | H91C | 119.7° | 120.4° |
| C8 | C9 | O10 | H92C | 119.7° | 120.3° |
| C9 | C8 | C7 | O6 | 62.7° | 64.8° |
| C9 | C8 | H81C | H82C | 121.0° | 118.7° |
| C8 | C9 | H91C | H92C | 120.7° | 119.3° |
| C9 | C8 | C7 | H71C | 177.9° | 174.9° |
| C9 | C8 | C7 | H72C | 56.6° | 55.6° |
| C7 | C8 | C9 | O10 | 37.2° | 64.9° |
| C8 | C7 | O6 | H71C | 119.3° | 120.3° |
| C8 | C7 | O6 | H72C | 119.3° | 120.4° |
| C7 | C8 | H81C | H82C | 121.0° | 118.5° |
| C7 | C8 | C9 | H91C | 157.0° | 55.5° |
| C7 | C8 | C9 | H92C | 82.5° | 174.8° |
| C8 | C7 | H71C | H72C | 122.0° | 119.4° |
| O10 | C9 | C8 | H81C | 156.9° | 55.9° |
| O10 | C9 | C8 | H82C | 82.4° | 174.5° |
| O10 | C9 | H91C | H92C | 120.7° | 119.4° |
| O6 | C7 | C8 | H81C | 56.9° | 55.9° |
| O6 | C7 | C8 | H82C | 177.6° | 174.4° |
| O6 | C7 | H71C | H72C | 122.0° | 119.4° |
| N13 | C12 | H121 | H122 | 119.8° | 120.0° |
| C12 | N13 | H131 | H132 | 120.0° | 124.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.4° |
| H2 | C2 | C1 | H1 | 0.8° | 0.4° |
| H121 | C12 | N13 | H131 | 60.0° | 64.0° |
| H121 | C12 | N13 | H132 | 179.9° | 60.0° |
| H122 | C12 | N13 | H131 | 59.9° | 176.1° |
| H122 | C12 | N13 | H132 | 60.1° | 60.0° |
| H81C | C8 | C9 | H91C | 83.4° | 176.2° |
| H81C | C8 | C9 | H92C | 37.2° | 64.4° |
| H81C | C8 | C7 | H71C | 62.4° | 64.4° |
| H81C | C8 | C7 | H72C | 176.2° | 176.3° |
| H82C | C8 | C9 | H91C | 37.3° | 65.1° |
| H82C | C8 | C9 | H92C | 157.9° | 54.2° |
| H82C | C8 | C7 | H71C | 58.3° | 54.1° |
| H82C | C8 | C7 | H72C | 63.1° | 65.2° |
