PJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | O8 | sing | 1.36Å | 1.39Å | |
| C2 | BR1 | sing | 1.89Å | 1.85Å | |
| O8 | C9 | sing | 1.36Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N14 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N14 | N13 | doub | 1.28Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.4° | 120.1° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C5 | C4 | H5 | 119.7° | 119.9° |
| C4 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C6 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C4 | C3 | H1 | 120.0° | 119.9° |
| C3 | C4 | H5 | 119.7° | 120.0° |
| C6 | C7 | C2 | 120.1° | 119.8° |
| C6 | C7 | O8 | 119.0° | 120.1° |
| C7 | C6 | H7 | 119.8° | 120.0° |
| C3 | C2 | C7 | 119.7° | 120.0° |
| C3 | C2 | BR1 | 119.3° | 120.0° |
| C2 | C3 | H1 | 120.1° | 120.0° |
| C2 | C7 | O8 | 120.9° | 120.1° |
| C7 | C2 | BR1 | 121.1° | 120.0° |
| C7 | O8 | C9 | 114.3° | 118.0° |
| O8 | C9 | C10 | 119.8° | 120.1° |
| O8 | C9 | N14 | 121.2° | 120.2° |
| C10 | C9 | N14 | 119.0° | 119.7° |
| C9 | C10 | C11 | 119.3° | 117.9° |
| C9 | C10 | H4 | 120.4° | 121.1° |
| C9 | N14 | N13 | 121.8° | 122.2° |
| C10 | C11 | C12 | 119.2° | 118.0° |
| C10 | C11 | H2 | 120.4° | 121.0° |
| C11 | C10 | H4 | 120.3° | 121.0° |
| N14 | N13 | C12 | 121.3° | 122.2° |
| C11 | C12 | N13 | 119.4° | 120.0° |
| C12 | C11 | H2 | 120.4° | 121.0° |
| C11 | C12 | H3 | 120.3° | 120.1° |
| N13 | C12 | H3 | 120.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 0.1° | 0.6° |
| C5 | C6 | C7 | O8 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.3° |
| C4 | C3 | C2 | BR1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.1° | 0.6° |
| C6 | C7 | C2 | O8 | 179.8° | 179.4° |
| C6 | C7 | C2 | BR1 | 180.0° | 179.7° |
| C6 | C7 | O8 | C9 | 65.4° | 97.3° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C3 | C2 | C7 | BR1 | 179.9° | 179.7° |
| C3 | C2 | C7 | O8 | 179.9° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C7 | O8 | C9 | 114.4° | 82.1° |
| C7 | C2 | C3 | H1 | 179.9° | 179.7° |
| C2 | C7 | C6 | H7 | 179.9° | 179.7° |
| O8 | C7 | C2 | BR1 | 0.2° | 0.3° |
| C7 | O8 | C9 | C10 | 153.8° | 174.4° |
| C7 | O8 | C9 | N14 | 26.2° | 5.7° |
| O8 | C7 | C6 | H7 | 0.1° | 0.3° |
| BR1 | C2 | C3 | H1 | 0.0° | 0.0° |
| O8 | C9 | C10 | N14 | 179.9° | 180.0° |
| O8 | C9 | C10 | C11 | 179.9° | 180.0° |
| O8 | C9 | N14 | N13 | 180.0° | 179.7° |
| O8 | C9 | C10 | H4 | 0.1° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | N14 | N13 | 0.0° | 0.3° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H2 | 179.9° | 179.7° |
| N14 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | N14 | N13 | C12 | 0.0° | 0.6° |
| N14 | C9 | C10 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | C12 | N13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H3 | 179.9° | 179.8° |
| N14 | N13 | C12 | C11 | 0.0° | 0.6° |
| N14 | N13 | C12 | H3 | 180.0° | 179.5° |
| C11 | C12 | N13 | H3 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| N13 | C12 | C11 | H2 | 179.9° | 180.0° |
| H1 | C3 | C4 | H5 | 0.0° | 0.0° |
| H2 | C11 | C12 | H3 | 0.1° | 0.0° |
| H2 | C11 | C10 | H4 | 0.1° | 0.3° |
| H5 | C4 | C5 | H6 | 0.0° | 0.0° |
| H6 | C5 | C6 | H7 | 0.0° | 0.0° |
