A1CPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.40Å | |
| O02 | C03 | sing | 1.35Å | 1.40Å | |
| C06 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C03 | C05 | sing | 1.47Å | 1.53Å | |
| C03 | O04 | doub | 1.22Å | 1.19Å | |
| C08 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | N14 | sing | 1.38Å | 1.32Å | Aromatic |
| C07 | C13 | sing | 1.41Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | BR11 | sing | 1.89Å | 1.94Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N14 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.0° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | C05 | 120.0° | 120.0° |
| O02 | C03 | O04 | 120.3° | 120.0° |
| C05 | C06 | C07 | 106.2° | 107.8° |
| C06 | C05 | C03 | 126.1° | 125.5° |
| C06 | C05 | N14 | 108.9° | 109.1° |
| C05 | C06 | H4 | 126.9° | 126.1° |
| C06 | C07 | C08 | 133.8° | 133.4° |
| C06 | C07 | C13 | 106.4° | 107.0° |
| C07 | C06 | H4 | 126.9° | 126.2° |
| C05 | C03 | O04 | 119.7° | 120.0° |
| C03 | C05 | N14 | 125.1° | 125.4° |
| C07 | C08 | C09 | 120.1° | 119.9° |
| C08 | C07 | C13 | 119.8° | 119.6° |
| C07 | C08 | H5 | 120.0° | 120.1° |
| C08 | C09 | C10 | 119.7° | 120.6° |
| C09 | C08 | H5 | 119.9° | 120.1° |
| C08 | C09 | H6 | 120.2° | 119.7° |
| C05 | N14 | C13 | 109.9° | 108.8° |
| C05 | N14 | H8 | 125.1° | 125.6° |
| C07 | C13 | N14 | 108.7° | 107.4° |
| C07 | C13 | C12 | 120.3° | 119.5° |
| C09 | C10 | C12 | 120.4° | 120.7° |
| C09 | C10 | BR11 | 120.2° | 119.6° |
| C10 | C09 | H6 | 120.2° | 119.8° |
| N14 | C13 | C12 | 131.0° | 133.2° |
| C13 | N14 | H8 | 125.0° | 125.6° |
| C13 | C12 | C10 | 119.7° | 119.8° |
| C13 | C12 | H7 | 120.2° | 120.1° |
| C12 | C10 | BR11 | 119.3° | 119.7° |
| C10 | C12 | H7 | 120.1° | 120.1° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C05 | 169.4° | 180.0° |
| C01 | O02 | C03 | O04 | 10.9° | 0.1° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | C05 | C06 | 9.0° | 180.0° |
| O02 | C03 | C05 | O04 | 179.7° | 179.9° |
| O02 | C03 | C05 | N14 | 171.1° | 0.1° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 179.9° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C06 | C05 | C03 | N14 | 179.9° | 179.9° |
| C06 | C05 | C03 | O04 | 170.7° | 0.1° |
| C05 | C06 | C07 | C08 | 179.9° | 179.4° |
| C05 | C06 | C07 | C13 | 0.0° | 0.0° |
| C06 | C05 | N14 | C13 | 0.1° | 0.0° |
| C06 | C05 | N14 | H8 | 179.9° | 180.0° |
| C07 | C06 | C05 | C03 | 179.9° | 180.0° |
| C06 | C07 | C08 | C13 | 179.9° | 179.3° |
| C06 | C07 | C08 | C09 | 180.0° | 179.9° |
| C07 | C06 | C05 | N14 | 0.0° | 0.0° |
| C06 | C07 | C13 | N14 | 0.0° | 0.0° |
| C06 | C07 | C13 | C12 | 180.0° | 180.0° |
| C06 | C07 | C08 | H5 | 0.0° | 0.0° |
| C03 | C05 | N14 | C13 | 179.9° | 180.0° |
| C03 | C05 | C06 | H4 | 0.1° | 0.1° |
| C03 | C05 | N14 | H8 | 0.1° | 0.0° |
| O04 | C03 | C05 | N14 | 9.2° | 180.0° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.0° | 0.5° |
| C08 | C07 | C13 | N14 | 179.9° | 179.5° |
| C08 | C07 | C13 | C12 | 0.1° | 0.6° |
| C08 | C07 | C06 | H4 | 0.1° | 0.6° |
| C07 | C08 | C09 | H6 | 180.0° | 179.5° |
| C09 | C08 | C07 | C13 | 0.1° | 0.8° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | C12 | 0.0° | 0.0° |
| C08 | C09 | C10 | BR11 | 180.0° | 179.7° |
| C05 | N14 | C13 | C07 | 0.1° | 0.0° |
| C05 | N14 | C13 | H8 | 180.0° | 180.0° |
| C05 | N14 | C13 | C12 | 180.0° | 179.9° |
| N14 | C05 | C06 | H4 | 180.0° | 180.0° |
| C07 | C13 | N14 | C12 | 180.0° | 179.9° |
| C07 | C13 | C12 | C10 | 0.0° | 0.0° |
| C13 | C07 | C06 | H4 | 180.0° | 180.0° |
| C13 | C07 | C08 | H5 | 180.0° | 179.3° |
| C07 | C13 | C12 | H7 | 180.0° | 180.0° |
| C07 | C13 | N14 | H8 | 179.9° | 180.0° |
| C09 | C10 | C12 | C13 | 0.0° | 0.2° |
| C09 | C10 | C12 | BR11 | 180.0° | 179.7° |
| C10 | C09 | C08 | H5 | 180.0° | 179.6° |
| C09 | C10 | C12 | H7 | 180.0° | 179.7° |
| N14 | C13 | C12 | C10 | 179.9° | 180.0° |
| N14 | C13 | C12 | H7 | 0.1° | 0.1° |
| C13 | C12 | C10 | H7 | 180.0° | 179.9° |
| C13 | C12 | C10 | BR11 | 180.0° | 179.9° |
| C12 | C13 | N14 | H8 | 0.0° | 0.1° |
| C12 | C10 | C09 | H6 | 180.0° | 180.0° |
| BR11 | C10 | C09 | H6 | 0.0° | 0.3° |
| BR11 | C10 | C12 | H7 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C08 | C09 | H6 | 0.0° | 0.4° |
