A1CPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| N15 | C14 | doub | 1.30Å | 1.32Å | Aromatic |
| N15 | C11 | sing | 1.36Å | 1.32Å | Aromatic |
| C14 | N13 | sing | 1.36Å | 1.32Å | Aromatic |
| C11 | C02 | sing | 1.47Å | 1.52Å | |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.36Å | 1.32Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| C10 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| N03 | C04 | sing | 1.40Å | 1.44Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| BR08 | C07 | sing | 1.89Å | 1.93Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| N03 | H7 | sing | 0.97Å | 1.00Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C11 | 120.9° | 120.0° |
| O01 | C02 | N03 | 120.0° | 120.0° |
| C14 | N15 | C11 | 108.6° | 108.9° |
| N15 | C14 | N13 | 109.1° | 109.1° |
| N15 | C14 | H6 | 125.5° | 125.4° |
| N15 | C11 | C02 | 126.5° | 126.2° |
| N15 | C11 | C12 | 107.1° | 107.6° |
| C14 | N13 | C12 | 108.4° | 107.6° |
| N13 | C14 | H6 | 125.4° | 125.5° |
| C14 | N13 | H8 | 125.8° | 126.2° |
| C02 | C11 | C12 | 126.4° | 126.3° |
| C11 | C02 | N03 | 119.1° | 120.1° |
| C11 | C12 | N13 | 106.9° | 106.8° |
| C11 | C12 | H5 | 126.5° | 126.7° |
| N13 | C12 | H5 | 126.5° | 126.6° |
| C12 | N13 | H8 | 125.8° | 126.2° |
| C02 | N03 | C04 | 118.1° | 120.0° |
| C02 | N03 | H7 | 121.0° | 119.9° |
| C09 | C10 | C04 | 119.9° | 119.9° |
| C10 | C09 | C07 | 119.1° | 120.1° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C10 | C09 | H4 | 120.4° | 120.0° |
| C10 | C04 | N03 | 117.6° | 120.1° |
| C10 | C04 | C05 | 121.2° | 119.9° |
| C04 | C10 | H1 | 120.0° | 120.0° |
| C09 | C07 | BR08 | 117.9° | 119.9° |
| C09 | C07 | C06 | 121.4° | 120.1° |
| C07 | C09 | H4 | 120.4° | 120.0° |
| N03 | C04 | C05 | 121.2° | 120.0° |
| C04 | N03 | H7 | 121.0° | 120.1° |
| C04 | C05 | C06 | 119.0° | 119.9° |
| C04 | C05 | H2 | 120.5° | 120.1° |
| BR08 | C07 | C06 | 120.7° | 120.0° |
| C07 | C06 | C05 | 119.3° | 120.1° |
| C07 | C06 | H3 | 120.3° | 120.0° |
| C06 | C05 | H2 | 120.5° | 120.0° |
| C05 | C06 | H3 | 120.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C11 | N15 | 50.0° | 179.7° |
| O01 | C02 | C11 | N03 | 179.8° | 180.0° |
| O01 | C02 | C11 | C12 | 129.6° | 0.0° |
| O01 | C02 | N03 | C04 | 0.7° | 5.3° |
| O01 | C02 | N03 | H7 | 179.3° | 174.7° |
| N15 | C14 | N13 | H6 | 180.0° | 179.8° |
| C14 | N15 | C11 | C02 | 179.7° | 179.9° |
| C14 | N15 | C11 | C12 | 0.0° | 0.4° |
| N15 | C14 | N13 | C12 | 0.1° | 0.2° |
| N15 | C14 | N13 | H8 | 179.9° | 179.9° |
| C11 | N15 | C14 | N13 | 0.0° | 0.4° |
| N15 | C11 | C02 | C12 | 179.6° | 179.7° |
| N15 | C11 | C12 | N13 | 0.1° | 0.3° |
| N15 | C11 | C02 | N03 | 130.2° | 0.3° |
| N15 | C11 | C12 | H5 | 179.9° | 179.8° |
| C11 | N15 | C14 | H6 | 180.0° | 179.8° |
| C14 | N13 | C12 | C11 | 0.1° | 0.1° |
| C14 | N13 | C12 | H8 | 180.0° | 179.7° |
| C14 | N13 | C12 | H5 | 179.9° | 180.0° |
| C02 | C11 | C12 | N13 | 179.8° | 180.0° |
| C11 | C02 | N03 | C04 | 179.1° | 174.7° |
| C02 | C11 | C12 | H5 | 0.2° | 0.1° |
| C11 | C02 | N03 | H7 | 0.9° | 5.2° |
| C11 | C12 | N13 | H5 | 180.0° | 179.9° |
| C12 | C11 | C02 | N03 | 50.2° | 180.0° |
| C11 | C12 | N13 | H8 | 179.9° | 179.7° |
| C12 | N13 | C14 | H6 | 180.0° | 180.0° |
| C02 | N03 | C04 | C10 | 95.7° | 146.7° |
| C02 | N03 | C04 | H7 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 83.7° | 33.4° |
| C09 | C10 | C04 | H1 | 180.0° | 179.8° |
| C10 | C09 | C07 | H4 | 180.0° | 180.0° |
| C09 | C10 | C04 | N03 | 179.7° | 180.0° |
| C09 | C10 | C04 | C05 | 1.0° | 0.0° |
| C10 | C09 | C07 | BR08 | 179.7° | 180.0° |
| C10 | C09 | C07 | C06 | 0.2° | 0.0° |
| C04 | C10 | C09 | C07 | 0.7° | 0.0° |
| C10 | C04 | N03 | C05 | 179.4° | 180.0° |
| C10 | C04 | C05 | C06 | 0.8° | 0.0° |
| C10 | C04 | C05 | H2 | 179.3° | 180.0° |
| C04 | C10 | C09 | H4 | 179.3° | 180.0° |
| C10 | C04 | N03 | H7 | 84.3° | 33.3° |
| C09 | C07 | BR08 | C06 | 179.9° | 180.0° |
| C09 | C07 | C06 | C05 | 0.0° | 0.0° |
| C07 | C09 | C10 | H1 | 179.3° | 179.8° |
| C09 | C07 | C06 | H3 | 180.0° | 180.0° |
| N03 | C04 | C05 | C06 | 179.9° | 180.0° |
| N03 | C04 | C10 | H1 | 0.3° | 0.3° |
| N03 | C04 | C05 | H2 | 0.1° | 0.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C05 | C04 | C10 | H1 | 179.0° | 179.8° |
| C04 | C05 | C06 | H3 | 179.7° | 180.0° |
| C05 | C04 | N03 | H7 | 96.3° | 146.6° |
| BR08 | C07 | C06 | C05 | 179.9° | 180.0° |
| BR08 | C07 | C06 | H3 | 0.1° | 0.0° |
| BR08 | C07 | C09 | H4 | 0.3° | 0.0° |
| C07 | C06 | C05 | H3 | 180.0° | 179.9° |
| C07 | C06 | C05 | H2 | 179.8° | 180.0° |
| C06 | C07 | C09 | H4 | 179.8° | 180.0° |
| H1 | C10 | C09 | H4 | 0.7° | 0.3° |
| H2 | C05 | C06 | H3 | 0.3° | 0.1° |
| H5 | C12 | N13 | H8 | 0.1° | 0.2° |
| H6 | C14 | N13 | H8 | 0.1° | 0.2° |
