A1EC9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| O10 | C08 | doub | 1.22Å | 1.19Å | |
| C08 | C05 | sing | 1.48Å | 1.54Å | |
| C08 | N09 | sing | 1.35Å | 1.46Å | |
| C11 | N09 | sing | 1.47Å | 1.46Å | |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C07 | sing | 1.51Å | 1.54Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N09 | 111.2° | 109.5° |
| C12 | C11 | H1 | 109.1° | 109.4° |
| C12 | C11 | H2 | 109.1° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.5° |
| C11 | C12 | H5 | 109.4° | 109.5° |
| O10 | C08 | C05 | 120.0° | 120.0° |
| O10 | C08 | N09 | 118.5° | 119.9° |
| C05 | C08 | N09 | 121.6° | 120.0° |
| C08 | C05 | C06 | 121.3° | 120.2° |
| C08 | C05 | C04 | 120.2° | 120.1° |
| C08 | N09 | C11 | 119.4° | 120.0° |
| C08 | N09 | H13 | 120.3° | 120.0° |
| N09 | C11 | H1 | 109.0° | 109.4° |
| N09 | C11 | H2 | 109.0° | 109.5° |
| C11 | N09 | H13 | 120.3° | 120.0° |
| C05 | C06 | C01 | 120.5° | 119.9° |
| C06 | C05 | C04 | 118.5° | 119.7° |
| C05 | C06 | H9 | 119.8° | 120.0° |
| C06 | C01 | C02 | 121.2° | 120.1° |
| C06 | C01 | H6 | 119.4° | 119.9° |
| C01 | C06 | H9 | 119.8° | 120.1° |
| C05 | C04 | C03 | 120.7° | 119.9° |
| C05 | C04 | H8 | 119.6° | 120.1° |
| C01 | C02 | C03 | 118.3° | 120.3° |
| C01 | C02 | C07 | 120.6° | 119.8° |
| C02 | C01 | H6 | 119.4° | 120.0° |
| C04 | C03 | C02 | 120.8° | 120.1° |
| C04 | C03 | H7 | 119.6° | 120.0° |
| C03 | C04 | H8 | 119.6° | 120.0° |
| C03 | C02 | C07 | 121.1° | 119.9° |
| C02 | C03 | H7 | 119.6° | 119.9° |
| C02 | C07 | H10 | 109.5° | 109.5° |
| C02 | C07 | H11 | 109.5° | 109.5° |
| C02 | C07 | H12 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.4° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H10 | C07 | H12 | 109.4° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N09 | C08 | 112.3° | 180.0° |
| C12 | C11 | N09 | H1 | 120.3° | 119.9° |
| C12 | C11 | N09 | H2 | 120.3° | 120.0° |
| C12 | C11 | H1 | H2 | 119.2° | 120.0° |
| C11 | C12 | H3 | H4 | 120.0° | 120.0° |
| C11 | C12 | H3 | H5 | 120.0° | 120.0° |
| C11 | C12 | H4 | H5 | 119.9° | 120.0° |
| C12 | C11 | N09 | H13 | 67.7° | 0.0° |
| O10 | C08 | C05 | N09 | 179.9° | 180.0° |
| O10 | C08 | N09 | C11 | 1.0° | 0.0° |
| O10 | C08 | C05 | C06 | 151.0° | 179.8° |
| O10 | C08 | C05 | C04 | 29.1° | 0.0° |
| O10 | C08 | N09 | H13 | 179.0° | 180.0° |
| C05 | C08 | N09 | C11 | 179.2° | 180.0° |
| C08 | C05 | C06 | C04 | 179.9° | 179.8° |
| C08 | C05 | C06 | C01 | 179.6° | 179.7° |
| C08 | C05 | C04 | C03 | 179.8° | 180.0° |
| C08 | C05 | C04 | H8 | 0.2° | 0.1° |
| C08 | C05 | C06 | H9 | 0.4° | 0.2° |
| C05 | C08 | N09 | H13 | 0.8° | 0.0° |
| C08 | N09 | C11 | H13 | 180.0° | 180.0° |
| N09 | C08 | C05 | C06 | 28.9° | 0.2° |
| N09 | C08 | C05 | C04 | 151.1° | 180.0° |
| C08 | N09 | C11 | H1 | 127.5° | 60.1° |
| C08 | N09 | C11 | H2 | 8.0° | 60.0° |
| N09 | C11 | H1 | H2 | 119.2° | 120.0° |
| N09 | C11 | C12 | H3 | 180.0° | 60.0° |
| N09 | C11 | C12 | H4 | 60.0° | 60.0° |
| N09 | C11 | C12 | H5 | 60.0° | 180.0° |
| C05 | C06 | C01 | H9 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.5° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | H6 | 179.5° | 179.8° |
| C06 | C05 | C04 | H8 | 179.9° | 179.8° |
| C01 | C06 | C05 | C04 | 0.4° | 0.5° |
| C06 | C01 | C02 | H6 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.3° | 0.3° |
| C06 | C01 | C02 | C07 | 179.9° | 179.7° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H7 | 179.9° | 180.0° |
| C04 | C05 | C06 | H9 | 179.7° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | C07 | 179.7° | 180.0° |
| C01 | C02 | C03 | H7 | 180.0° | 180.0° |
| C02 | C01 | C06 | H9 | 179.5° | 180.0° |
| C01 | C02 | C07 | H10 | 89.8° | 90.0° |
| C01 | C02 | C07 | H11 | 150.1° | 150.0° |
| C01 | C02 | C07 | H12 | 30.1° | 30.0° |
| C04 | C03 | C02 | H7 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 179.8° | 180.0° |
| C03 | C02 | C01 | H6 | 179.7° | 180.0° |
| C02 | C03 | C04 | H8 | 180.0° | 179.9° |
| C03 | C02 | C07 | H10 | 89.9° | 90.0° |
| C03 | C02 | C07 | H11 | 30.2° | 30.0° |
| C03 | C02 | C07 | H12 | 150.1° | 150.0° |
| C07 | C02 | C01 | H6 | 0.1° | 0.0° |
| C07 | C02 | C03 | H7 | 0.2° | 0.0° |
| C02 | C07 | H10 | H11 | 120.0° | 120.0° |
| C02 | C07 | H10 | H12 | 120.0° | 120.0° |
| C02 | C07 | H11 | H12 | 120.0° | 120.0° |
| H1 | C11 | C12 | H3 | 59.7° | 59.9° |
| H1 | C11 | C12 | H4 | 60.3° | 179.9° |
| H1 | C11 | C12 | H5 | 179.8° | 60.1° |
| H1 | C11 | N09 | H13 | 52.6° | 119.9° |
| H2 | C11 | C12 | H3 | 59.8° | NaN° |
| H2 | C11 | C12 | H4 | 179.8° | 60.0° |
| H2 | C11 | C12 | H5 | 60.3° | 60.0° |
| H2 | C11 | N09 | H13 | 172.0° | 120.0° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | C06 | H9 | 0.5° | 0.3° |
| H7 | C03 | C04 | H8 | 0.0° | 0.1° |
| H10 | C07 | H11 | H12 | 120.0° | 120.0° |
