V86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| O | C2 | doub | 1.22Å | 1.21Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C3 | C8 | doub | 1.40Å | 1.36Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | BR | sing | 1.89Å | 1.89Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C4 | C5 | H4 | 119.6° | 119.9° |
| C5 | C4 | H6 | 119.8° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.4° |
| C6 | C5 | H4 | 119.6° | 119.9° |
| C5 | C6 | H5 | 120.1° | 119.8° |
| C4 | C3 | C2 | 116.5° | 120.2° |
| C4 | C3 | C8 | 117.3° | 119.7° |
| C3 | C4 | H6 | 119.8° | 120.0° |
| O | C2 | C3 | 120.4° | 120.0° |
| O | C2 | N | 119.8° | 120.1° |
| C6 | C7 | C8 | 117.9° | 120.1° |
| C6 | C7 | H1 | 121.1° | 120.0° |
| C7 | C6 | H5 | 120.2° | 119.8° |
| C2 | C3 | C8 | 126.2° | 120.1° |
| C3 | C2 | N | 119.8° | 120.0° |
| C3 | C8 | C7 | 123.8° | 119.8° |
| C3 | C8 | BR | 120.8° | 120.1° |
| C2 | N | C1 | 121.1° | 120.0° |
| C2 | N | H7 | 119.4° | 120.1° |
| C7 | C8 | BR | 115.2° | 120.1° |
| C8 | C7 | H1 | 121.0° | 119.9° |
| N | C1 | C | 112.7° | 109.4° |
| N | C1 | H2 | 108.6° | 109.5° |
| N | C1 | H3 | 108.7° | 109.5° |
| C1 | N | H7 | 119.5° | 120.0° |
| C | C1 | H2 | 108.7° | 109.5° |
| C | C1 | H3 | 108.7° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H4 | 180.0° | 179.2° |
| C5 | C4 | C3 | H6 | 180.0° | 179.1° |
| C4 | C5 | C6 | C7 | 0.6° | 0.5° |
| C5 | C4 | C3 | C2 | 178.7° | 180.0° |
| C5 | C4 | C3 | C8 | 0.3° | 0.6° |
| C4 | C5 | C6 | H5 | 179.4° | 179.4° |
| C6 | C5 | C4 | C3 | 0.6° | 0.8° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | H6 | 179.4° | 179.9° |
| C4 | C3 | C2 | O | 12.6° | 180.0° |
| C4 | C3 | C2 | C8 | 178.2° | 179.4° |
| C4 | C3 | C2 | N | 166.5° | 0.0° |
| C4 | C3 | C8 | C7 | 1.2° | 0.0° |
| C4 | C3 | C8 | BR | 175.3° | 179.9° |
| C3 | C4 | C5 | H4 | 179.5° | 180.0° |
| O | C2 | C3 | N | 179.1° | 180.0° |
| O | C2 | C3 | C8 | 165.6° | 0.6° |
| O | C2 | N | C1 | 1.7° | 0.0° |
| O | C2 | N | H7 | 178.3° | 180.0° |
| C6 | C7 | C8 | C3 | 1.1° | 0.3° |
| C6 | C7 | C8 | H1 | 180.0° | 179.6° |
| C6 | C7 | C8 | BR | 175.5° | 179.7° |
| C7 | C6 | C5 | H4 | 179.4° | 179.7° |
| C2 | C3 | C8 | C7 | 179.4° | 179.4° |
| C2 | C3 | C8 | BR | 2.9° | 0.6° |
| C3 | C2 | N | C1 | 179.2° | 180.0° |
| C2 | C3 | C4 | H6 | 1.3° | 0.9° |
| C3 | C2 | N | H7 | 0.8° | 0.0° |
| C8 | C3 | C2 | N | 15.3° | 179.4° |
| C3 | C8 | C7 | BR | 176.7° | 179.9° |
| C3 | C8 | C7 | H1 | 178.9° | 180.0° |
| C8 | C3 | C4 | H6 | 179.7° | 179.7° |
| C2 | N | C1 | H7 | 180.0° | 180.0° |
| C2 | N | C1 | C | 63.4° | 180.0° |
| C2 | N | C1 | H2 | 57.1° | 60.0° |
| C2 | N | C1 | H3 | 176.1° | 60.0° |
| C8 | C7 | C6 | H5 | 179.8° | 180.0° |
| BR | C8 | C7 | H1 | 4.5° | 0.1° |
| N | C1 | C | H2 | 120.5° | 120.0° |
| N | C1 | C | H3 | 120.5° | 120.0° |
| N | C1 | H2 | H3 | 118.5° | 120.0° |
| N | C1 | C | H8 | 180.0° | 180.0° |
| N | C1 | C | H9 | 60.0° | 60.0° |
| N | C1 | C | H10 | 60.0° | 60.1° |
| C | C1 | H2 | H3 | 118.5° | 120.0° |
| C | C1 | N | H7 | 116.6° | 0.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| H1 | C7 | C6 | H5 | 0.2° | 0.4° |
| H2 | C1 | N | H7 | 122.9° | 120.0° |
| H2 | C1 | C | H8 | 59.6° | 60.0° |
| H2 | C1 | C | H9 | 179.5° | 180.0° |
| H2 | C1 | C | H10 | 60.5° | 59.9° |
| H3 | C1 | N | H7 | 3.9° | 120.0° |
| H3 | C1 | C | H8 | 59.5° | 60.0° |
| H3 | C1 | C | H9 | 60.5° | 60.0° |
| H3 | C1 | C | H10 | 179.5° | 179.9° |
| H4 | C5 | C6 | H5 | 0.6° | 0.2° |
| H4 | C5 | C4 | H6 | 0.6° | 0.8° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
