VXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C6 | sing | 1.89Å | 1.95Å | |
| C6 | C5 | doub | 1.38Å | 1.51Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N1 | doub | 1.32Å | 1.30Å | Aromatic |
| C4 | C8 | doub | 1.40Å | 1.48Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.45Å | |
| N1 | C8 | sing | 1.32Å | 1.31Å | Aromatic |
| O1 | C3 | doub | 1.22Å | 1.09Å | |
| C3 | N | sing | 1.35Å | 1.29Å | |
| O | C1 | sing | 1.43Å | 1.38Å | |
| O | C | sing | 1.43Å | 1.38Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| N | C2 | sing | 1.46Å | 1.46Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C6 | C5 | 110.1° | 120.4° |
| BR | C6 | C7 | 127.6° | 120.3° |
| C5 | C6 | C7 | 122.0° | 119.3° |
| C6 | C5 | C4 | 117.1° | 118.3° |
| C6 | C5 | H5 | 121.4° | 120.9° |
| C6 | C7 | N1 | 121.2° | 121.1° |
| C6 | C7 | H1 | 119.4° | 119.5° |
| C5 | C4 | C8 | 112.3° | 118.9° |
| C5 | C4 | C3 | 120.9° | 120.5° |
| C4 | C5 | H5 | 121.5° | 120.9° |
| C7 | N1 | C8 | 121.4° | 121.9° |
| N1 | C7 | H1 | 119.4° | 119.5° |
| C8 | C4 | C3 | 123.9° | 120.6° |
| C4 | C8 | N1 | 125.8° | 120.6° |
| C4 | C8 | H2 | 117.1° | 119.7° |
| C4 | C3 | O1 | 122.0° | 120.0° |
| C4 | C3 | N | 121.4° | 120.0° |
| N1 | C8 | H2 | 117.1° | 119.7° |
| O1 | C3 | N | 116.5° | 120.0° |
| C3 | N | C2 | 125.7° | 120.0° |
| C3 | N | H8 | 117.2° | 120.0° |
| C1 | O | C | 112.7° | 114.0° |
| O | C1 | C2 | 104.8° | 109.4° |
| O | C1 | H3 | 110.6° | 109.5° |
| O | C1 | H4 | 110.6° | 109.5° |
| O | C | H9 | 109.5° | 109.4° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.5° | 109.5° |
| C1 | C2 | N | 119.8° | 109.5° |
| C2 | C1 | H3 | 110.6° | 109.5° |
| C2 | C1 | H4 | 110.6° | 109.5° |
| C1 | C2 | H6 | 106.8° | 109.5° |
| C1 | C2 | H7 | 106.8° | 109.5° |
| N | C2 | H6 | 106.8° | 109.5° |
| N | C2 | H7 | 106.8° | 109.5° |
| C2 | N | H8 | 117.1° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C6 | C5 | C7 | 174.6° | 179.9° |
| BR | C6 | C5 | C4 | 170.1° | 180.0° |
| BR | C6 | C7 | N1 | 171.8° | 180.0° |
| BR | C6 | C7 | H1 | 8.3° | 0.0° |
| BR | C6 | C5 | H5 | 9.9° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 1.8° | 0.1° |
| C6 | C5 | C4 | C8 | 4.3° | 0.1° |
| C6 | C5 | C4 | C3 | 157.2° | 180.0° |
| C5 | C6 | C7 | H1 | 178.2° | 180.0° |
| C7 | C6 | C5 | C4 | 4.5° | 0.1° |
| C6 | C7 | N1 | H1 | 180.0° | 180.0° |
| C6 | C7 | N1 | C8 | 0.7° | 0.0° |
| C7 | C6 | C5 | H5 | 175.5° | 180.0° |
| C5 | C4 | C8 | C3 | 160.9° | 180.0° |
| C5 | C4 | C8 | N1 | 2.3° | 0.0° |
| C5 | C4 | C3 | O1 | 18.2° | 0.0° |
| C5 | C4 | C3 | N | 161.4° | 179.9° |
| C5 | C4 | C8 | H2 | 177.7° | 180.0° |
| C7 | N1 | C8 | C4 | 0.4° | 0.0° |
| C7 | N1 | C8 | H2 | 179.6° | 180.0° |
| C4 | C8 | N1 | H2 | 180.0° | 180.0° |
| C8 | C4 | C3 | O1 | 177.6° | 180.0° |
| C8 | C4 | C3 | N | 2.0° | 0.0° |
| C8 | C4 | C5 | H5 | 175.7° | 180.0° |
| C3 | C4 | C8 | N1 | 158.6° | 180.0° |
| C4 | C3 | O1 | N | 179.6° | 179.9° |
| C4 | C3 | N | C2 | 175.0° | 180.0° |
| C3 | C4 | C8 | H2 | 21.5° | 0.0° |
| C3 | C4 | C5 | H5 | 22.8° | 0.0° |
| C4 | C3 | N | H8 | 5.0° | 0.1° |
| C8 | N1 | C7 | H1 | 179.4° | 180.0° |
| O1 | C3 | N | C2 | 4.6° | 0.1° |
| O1 | C3 | N | H8 | 175.4° | 180.0° |
| C3 | N | C2 | C1 | 83.9° | 179.9° |
| C3 | N | C2 | H8 | 180.0° | 179.9° |
| C3 | N | C2 | H6 | 37.6° | 59.9° |
| C3 | N | C2 | H7 | 154.6° | 60.0° |
| O | C1 | C2 | H3 | 119.3° | 120.0° |
| O | C1 | C2 | H4 | 119.2° | 120.0° |
| O | C1 | C2 | N | 64.3° | 65.0° |
| O | C1 | H3 | H4 | 122.1° | 120.0° |
| O | C1 | C2 | H6 | 174.2° | 175.0° |
| O | C1 | C2 | H7 | 57.2° | 55.0° |
| C1 | O | C | H9 | 180.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| C1 | O | C | H11 | 60.0° | 180.0° |
| C | O | C1 | C2 | 119.3° | 180.0° |
| C | O | C1 | H3 | 121.4° | 60.0° |
| C | O | C1 | H4 | 0.0° | 60.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| O | C | H9 | H11 | 120.0° | 120.0° |
| O | C | H10 | H11 | 120.0° | 120.1° |
| C1 | C2 | N | H6 | 121.5° | 120.0° |
| C1 | C2 | N | H7 | 121.5° | 120.0° |
| C2 | C1 | H3 | H4 | 122.2° | 120.0° |
| C1 | C2 | H6 | H7 | 115.3° | 120.0° |
| C1 | C2 | N | H8 | 96.1° | 0.0° |
| N | C2 | C1 | H3 | 55.0° | 175.0° |
| N | C2 | C1 | H4 | 176.4° | 55.0° |
| N | C2 | H6 | H7 | 115.3° | 120.0° |
| H3 | C1 | C2 | H6 | 66.5° | 55.0° |
| H3 | C1 | C2 | H7 | 176.4° | 64.9° |
| H4 | C1 | C2 | H6 | 55.0° | 65.0° |
| H4 | C1 | C2 | H7 | 62.1° | 175.0° |
| H6 | C2 | N | H8 | 142.5° | 120.0° |
| H7 | C2 | N | H8 | 25.4° | 120.1° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
