A1CQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| N12 | C04 | sing | 1.37Å | 1.33Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C04 | N05 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | sing | 1.41Å | 1.37Å | Aromatic |
| N05 | C06 | sing | 1.34Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 120.6° | 120.0° |
| C01 | C02 | C04 | 119.7° | 120.0° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| O03 | C02 | C04 | 119.7° | 120.0° |
| C02 | C04 | N12 | 125.6° | 125.2° |
| C02 | C04 | N05 | 125.6° | 125.2° |
| C04 | N12 | C11 | 108.9° | 107.1° |
| N12 | C04 | N05 | 108.8° | 109.6° |
| C04 | N12 | H2 | 125.6° | 126.4° |
| N12 | C11 | C10 | 133.3° | 134.0° |
| N12 | C11 | C06 | 106.6° | 106.2° |
| C11 | N12 | H2 | 125.6° | 126.5° |
| C04 | N05 | C06 | 108.9° | 109.8° |
| C11 | C10 | C09 | 119.6° | 119.7° |
| C10 | C11 | C06 | 120.1° | 119.8° |
| C11 | C10 | H1 | 120.2° | 120.1° |
| C10 | C09 | C08 | 120.3° | 120.5° |
| C09 | C10 | H1 | 120.2° | 120.2° |
| C10 | C09 | H8 | 119.8° | 119.7° |
| C11 | C06 | N05 | 106.9° | 107.3° |
| C11 | C06 | C07 | 120.2° | 119.3° |
| N05 | C06 | C07 | 132.9° | 133.4° |
| C09 | C08 | C07 | 120.1° | 120.8° |
| C09 | C08 | H7 | 120.0° | 119.6° |
| C08 | C09 | H8 | 119.9° | 119.8° |
| C06 | C07 | C08 | 119.8° | 119.9° |
| C06 | C07 | H6 | 120.1° | 120.1° |
| C08 | C07 | H6 | 120.1° | 120.0° |
| C07 | C08 | H7 | 120.0° | 119.6° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C04 | 179.9° | 179.9° |
| C01 | C02 | C04 | N12 | 3.2° | 180.0° |
| C01 | C02 | C04 | N05 | 177.0° | 0.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O03 | C02 | C04 | N12 | 176.9° | 0.1° |
| O03 | C02 | C04 | N05 | 2.9° | 179.9° |
| O03 | C02 | C01 | H3 | 0.0° | 0.1° |
| O03 | C02 | C01 | H4 | 120.0° | 120.0° |
| O03 | C02 | C01 | H5 | 120.0° | 120.0° |
| C02 | C04 | N12 | N05 | 179.8° | 180.0° |
| C02 | C04 | N12 | C11 | 179.9° | 180.0° |
| C02 | C04 | N05 | C06 | 179.9° | 180.0° |
| C02 | C04 | N12 | H2 | 0.2° | 0.0° |
| C04 | C02 | C01 | H3 | 179.9° | 180.0° |
| C04 | C02 | C01 | H4 | 60.1° | 60.0° |
| C04 | C02 | C01 | H5 | 59.9° | 60.0° |
| C04 | N12 | C11 | H2 | 180.0° | 180.0° |
| C04 | N12 | C11 | C10 | 180.0° | 180.0° |
| C04 | N12 | C11 | C06 | 0.1° | 0.0° |
| N12 | C04 | N05 | C06 | 0.1° | 0.0° |
| C11 | N12 | C04 | N05 | 0.0° | 0.0° |
| N12 | C11 | C10 | C06 | 180.0° | 180.0° |
| N12 | C11 | C10 | C09 | 179.8° | 180.0° |
| N12 | C11 | C06 | N05 | 0.1° | 0.0° |
| N12 | C11 | C06 | C07 | 179.9° | 180.0° |
| N12 | C11 | C10 | H1 | 0.2° | 0.2° |
| C04 | N05 | C06 | C11 | 0.1° | 0.0° |
| C04 | N05 | C06 | C07 | 179.8° | 180.0° |
| N05 | C04 | N12 | H2 | 180.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | C06 | N05 | 179.9° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C06 | C07 | 0.1° | 0.0° |
| C10 | C11 | N12 | H2 | 0.1° | 0.0° |
| C11 | C10 | C09 | H8 | 180.0° | 180.0° |
| C09 | C10 | C11 | C06 | 0.1° | 0.0° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.0° | 0.0° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C11 | C06 | N05 | C07 | 179.9° | 180.0° |
| C11 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C11 | C10 | H1 | 179.9° | 179.8° |
| C06 | C11 | N12 | H2 | 179.9° | 180.0° |
| C11 | C06 | C07 | H6 | 179.9° | 180.0° |
| N05 | C06 | C07 | C08 | 180.0° | 180.0° |
| N05 | C06 | C07 | H6 | 0.0° | 0.0° |
| C09 | C08 | C07 | C06 | 0.0° | 0.0° |
| C09 | C08 | C07 | H7 | 180.0° | 180.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.8° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| H1 | C10 | C09 | H8 | 0.0° | 0.2° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C07 | C08 | H7 | 0.0° | 0.0° |
| H7 | C08 | C09 | H8 | 0.0° | 0.0° |
