VYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C8 | sing | 1.43Å | 1.39Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| BR | C4 | sing | 1.89Å | 1.89Å | |
| C7 | N | sing | 1.47Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C6 | sing | 1.47Å | 1.53Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.48Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| O | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C8 | C7 | 102.6° | 109.5° |
| O | C8 | H3 | 111.2° | 109.5° |
| O | C8 | H4 | 111.1° | 109.5° |
| C8 | O | H13 | 109.5° | 114.0° |
| C8 | C7 | N | 109.1° | 109.5° |
| C8 | C7 | H1 | 109.5° | 109.5° |
| C8 | C7 | H2 | 109.5° | 109.5° |
| C7 | C8 | H3 | 111.2° | 109.5° |
| C7 | C8 | H4 | 111.2° | 109.5° |
| BR | C4 | C5 | 119.4° | 120.0° |
| BR | C4 | C3 | 118.0° | 120.0° |
| C7 | N | C6 | 111.5° | 111.0° |
| N | C7 | H1 | 109.6° | 109.5° |
| N | C7 | H2 | 109.6° | 109.5° |
| C7 | N | H11 | 109.0° | 111.0° |
| C5 | C4 | C3 | 122.6° | 120.0° |
| C4 | C5 | C | 118.4° | 120.0° |
| C4 | C5 | H6 | 120.8° | 120.0° |
| C4 | C3 | C2 | 118.3° | 120.0° |
| C4 | C3 | H9 | 120.9° | 120.0° |
| C5 | C | C1 | 120.4° | 120.0° |
| C | C5 | H6 | 120.8° | 120.0° |
| C5 | C | H10 | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | C6 | 119.1° | 120.0° |
| C2 | C3 | H9 | 120.9° | 120.0° |
| C | C1 | C2 | 119.5° | 120.1° |
| C | C1 | H5 | 120.2° | 120.0° |
| C1 | C | H10 | 119.8° | 120.0° |
| N | C6 | C2 | 106.2° | 109.4° |
| N | C6 | H7 | 110.3° | 109.5° |
| N | C6 | H8 | 110.3° | 109.4° |
| C6 | N | H11 | 109.0° | 111.0° |
| C1 | C2 | C6 | 120.0° | 120.0° |
| C2 | C1 | H5 | 120.2° | 120.0° |
| C2 | C6 | H7 | 110.3° | 109.5° |
| C2 | C6 | H8 | 110.3° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C8 | C7 | H3 | 118.9° | 120.0° |
| O | C8 | C7 | H4 | 118.9° | 120.0° |
| O | C8 | C7 | N | 169.4° | 65.0° |
| O | C8 | C7 | H1 | 70.6° | 175.0° |
| O | C8 | C7 | H2 | 49.5° | 55.0° |
| O | C8 | H3 | H4 | 123.2° | 120.0° |
| C8 | C7 | N | H1 | 119.9° | 120.0° |
| C8 | C7 | N | H2 | 119.9° | 120.0° |
| C8 | C7 | N | C6 | 155.4° | 180.0° |
| C8 | C7 | H1 | H2 | 120.2° | 120.0° |
| C7 | C8 | H3 | H4 | 123.2° | 120.0° |
| C8 | C7 | N | H11 | 84.3° | 56.1° |
| C7 | C8 | O | H13 | 180.0° | 180.0° |
| BR | C4 | C5 | C3 | 179.0° | 179.7° |
| BR | C4 | C5 | C | 178.8° | 180.0° |
| BR | C4 | C3 | C2 | 178.3° | 180.0° |
| BR | C4 | C5 | H6 | 1.2° | 0.0° |
| BR | C4 | C3 | H9 | 1.7° | 0.4° |
| C7 | N | C6 | H11 | 120.3° | 123.9° |
| C7 | N | C6 | C2 | 88.0° | 180.0° |
| N | C7 | H1 | H2 | 120.2° | 120.0° |
| N | C7 | C8 | H3 | 50.5° | 175.0° |
| N | C7 | C8 | H4 | 71.7° | 55.0° |
| C7 | N | C6 | H7 | 31.5° | 60.0° |
| C7 | N | C6 | H8 | 152.5° | 60.1° |
| C4 | C5 | C | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.4° |
| C4 | C5 | C | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | H9 | 179.2° | 180.0° |
| C4 | C5 | C | H10 | 179.9° | 180.0° |
| C3 | C4 | C5 | C | 0.2° | 0.3° |
| C4 | C3 | C2 | H9 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 1.1° | 0.1° |
| C4 | C3 | C2 | C6 | 176.5° | 180.0° |
| C3 | C4 | C5 | H6 | 179.8° | 179.7° |
| C5 | C | C1 | H10 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.2° | 0.3° |
| C5 | C | C1 | H5 | 179.8° | 179.9° |
| C3 | C2 | C1 | C | 0.8° | 0.2° |
| C3 | C2 | C6 | N | 119.1° | 90.0° |
| C3 | C2 | C1 | C6 | 177.5° | 179.9° |
| C3 | C2 | C1 | H5 | 179.2° | 179.9° |
| C3 | C2 | C6 | H7 | 0.4° | 150.0° |
| C3 | C2 | C6 | H8 | 121.4° | 29.9° |
| C | C1 | C2 | H5 | 180.0° | 179.7° |
| C | C1 | C2 | C6 | 176.7° | 179.7° |
| C1 | C | C5 | H6 | 179.9° | 180.0° |
| N | C6 | C2 | C1 | 63.4° | 90.0° |
| N | C6 | C2 | H7 | 119.5° | 120.0° |
| N | C6 | C2 | H8 | 119.5° | 119.9° |
| C6 | N | C7 | H1 | 35.5° | 60.0° |
| C6 | N | C7 | H2 | 84.6° | 59.9° |
| N | C6 | H7 | H8 | 121.5° | 120.0° |
| C1 | C2 | C6 | H7 | 177.1° | 29.9° |
| C1 | C2 | C6 | H8 | 56.1° | 150.0° |
| C1 | C2 | C3 | H9 | 178.9° | 179.7° |
| C2 | C1 | C | H10 | 179.8° | 179.7° |
| C6 | C2 | C1 | H5 | 3.3° | 0.0° |
| C2 | C6 | H7 | H8 | 121.5° | 120.0° |
| C6 | C2 | C3 | H9 | 3.5° | 0.4° |
| C2 | C6 | N | H11 | 151.7° | 56.1° |
| H1 | C7 | C8 | H3 | 170.5° | 55.0° |
| H1 | C7 | C8 | H4 | 48.3° | 65.1° |
| H1 | C7 | N | H11 | 155.8° | 176.1° |
| H2 | C7 | C8 | H3 | 69.4° | 65.0° |
| H2 | C7 | C8 | H4 | 168.4° | 175.0° |
| H2 | C7 | N | H11 | 35.7° | 64.0° |
| H3 | C8 | O | H13 | 61.1° | 59.9° |
| H4 | C8 | O | H13 | 61.1° | 60.0° |
| H5 | C1 | C | H10 | 0.2° | 0.1° |
| H6 | C5 | C | H10 | 0.0° | 0.1° |
| H7 | C6 | N | H11 | 88.8° | 63.9° |
| H8 | C6 | N | H11 | 32.2° | 176.0° |
