A1COP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| N12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| N12 | C04 | sing | 1.36Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C04 | N05 | doub | 1.30Å | 1.32Å | Aromatic |
| C02 | O03 | sing | 1.43Å | 1.40Å | |
| C08 | C07 | doub | 1.37Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.36Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.42Å | 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 | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| O03 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 113.0° | 109.4° |
| C01 | C02 | O03 | 108.1° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 108.6° | 109.5° |
| C09 | C10 | C11 | 119.8° | 119.7° |
| C10 | C09 | C08 | 120.5° | 120.5° |
| C09 | C10 | H1 | 120.1° | 120.2° |
| C10 | C09 | H9 | 119.8° | 119.8° |
| C10 | C11 | N12 | 133.4° | 134.2° |
| C10 | C11 | C06 | 119.7° | 119.8° |
| C11 | C10 | H1 | 120.1° | 120.1° |
| C11 | N12 | C04 | 108.5° | 107.3° |
| N12 | C11 | C06 | 106.9° | 106.0° |
| C11 | N12 | H2 | 125.7° | 126.3° |
| N12 | C04 | C02 | 126.0° | 124.9° |
| N12 | C04 | N05 | 108.9° | 110.1° |
| C04 | N12 | H2 | 125.8° | 126.4° |
| C09 | C08 | C07 | 119.8° | 120.6° |
| C09 | C08 | H8 | 120.1° | 119.7° |
| C08 | C09 | H9 | 119.8° | 119.7° |
| C11 | C06 | N05 | 106.7° | 106.9° |
| C11 | C06 | C07 | 120.5° | 119.5° |
| C02 | C04 | N05 | 125.1° | 125.0° |
| C04 | C02 | O03 | 108.2° | 109.5° |
| C04 | C02 | H6 | 108.6° | 109.5° |
| C04 | N05 | C06 | 109.0° | 109.6° |
| O03 | C02 | H6 | 110.4° | 109.5° |
| C02 | O03 | H11 | 109.5° | 114.0° |
| C08 | C07 | C06 | 119.7° | 119.9° |
| C08 | C07 | H7 | 120.1° | 120.0° |
| C07 | C08 | H8 | 120.1° | 119.7° |
| N05 | C06 | C07 | 132.8° | 133.6° |
| C06 | C07 | H7 | 120.1° | 120.1° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.4° | 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 | C04 | N12 | 48.0° | 125.1° |
| C01 | C02 | C04 | O03 | 119.7° | 119.9° |
| C01 | C02 | C04 | H6 | 120.5° | 120.0° |
| C01 | C02 | C04 | N05 | 132.3° | 55.0° |
| C01 | C02 | O03 | H6 | 118.6° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 119.9° |
| C02 | C01 | H3 | H5 | 120.0° | 120.1° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | O03 | H11 | 180.0° | 60.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | N12 | 179.9° | 179.9° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C09 | C10 | C11 | C06 | 0.1° | 0.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H8 | 179.9° | 179.9° |
| C10 | C11 | N12 | C06 | 179.9° | 179.9° |
| C10 | C11 | N12 | C04 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C06 | N05 | 179.9° | 180.0° |
| C10 | C11 | C06 | C07 | 0.0° | 0.0° |
| C10 | C11 | N12 | H2 | 0.1° | 0.1° |
| C11 | C10 | C09 | H9 | 179.9° | 180.0° |
| C11 | N12 | C04 | H2 | 180.0° | 179.9° |
| C11 | N12 | C04 | C02 | 179.9° | 180.0° |
| C11 | N12 | C04 | N05 | 0.1° | 0.0° |
| N12 | C11 | C06 | N05 | 0.1° | 0.0° |
| N12 | C11 | C06 | C07 | 180.0° | 179.9° |
| N12 | C11 | C10 | H1 | 0.1° | 0.3° |
| C04 | N12 | C11 | C06 | 0.0° | 0.0° |
| N12 | C04 | C02 | N05 | 179.7° | 180.0° |
| N12 | C04 | C02 | O03 | 71.6° | 115.0° |
| N12 | C04 | N05 | C06 | 0.2° | 0.0° |
| N12 | C04 | C02 | H6 | 168.6° | 5.0° |
| C09 | C08 | C07 | H8 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.0° | 0.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C08 | C07 | H7 | 180.0° | 180.0° |
| C11 | C06 | N05 | C04 | 0.2° | 0.0° |
| C11 | C06 | C07 | C08 | 0.0° | 0.0° |
| C11 | C06 | N05 | C07 | 179.9° | 180.0° |
| C06 | C11 | C10 | H1 | 179.9° | 179.7° |
| C06 | C11 | N12 | H2 | 180.0° | 180.0° |
| C11 | C06 | C07 | H7 | 180.0° | 180.0° |
| C04 | C02 | O03 | H6 | 118.7° | 120.0° |
| C02 | C04 | N05 | C06 | 179.9° | 180.0° |
| C02 | C04 | N12 | H2 | 0.1° | 0.0° |
| C04 | C02 | C01 | H3 | 180.0° | 180.0° |
| C04 | C02 | C01 | H4 | 60.0° | 60.1° |
| C04 | C02 | C01 | H5 | 60.0° | 60.0° |
| C04 | C02 | O03 | H11 | 57.3° | 179.9° |
| N05 | C04 | C02 | O03 | 108.1° | 64.9° |
| C04 | N05 | C06 | C07 | 179.9° | 180.0° |
| N05 | C04 | N12 | H2 | 179.9° | 179.9° |
| N05 | C04 | C02 | H6 | 11.7° | 175.0° |
| O03 | C02 | C01 | H3 | 60.3° | 60.1° |
| O03 | C02 | C01 | H4 | 179.8° | 180.0° |
| O03 | C02 | C01 | H5 | 59.7° | 60.0° |
| C08 | C07 | C06 | N05 | 179.9° | 180.0° |
| C08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C07 | C08 | C09 | H9 | 179.9° | 180.0° |
| N05 | C06 | C07 | H7 | 0.1° | 0.1° |
| C06 | C07 | C08 | H8 | 179.9° | 180.0° |
| H1 | C10 | C09 | H9 | 0.1° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 59.5° | 59.9° |
| H4 | C01 | C02 | H6 | 60.5° | 60.0° |
| H5 | C01 | C02 | H6 | 179.4° | 180.0° |
| H6 | C02 | O03 | H11 | 61.4° | 60.0° |
| H7 | C07 | C08 | H8 | 0.1° | 0.0° |
| H8 | C08 | C09 | H9 | 0.1° | 0.1° |
