A1I2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.31Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| N09 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| C06 | C05 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C02 | doub | 1.31Å | 1.32Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C12 | sing | 1.48Å | 1.52Å | |
| C12 | O14 | doub | 1.21Å | 1.25Å | |
| C12 | O13 | sing | 1.35Å | 1.25Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| O13 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | N09 | 121.0° | 121.9° |
| C08 | C07 | C06 | 119.3° | 119.8° |
| C08 | C07 | H6 | 120.4° | 120.1° |
| C07 | C08 | H7 | 119.5° | 119.1° |
| C08 | N09 | C10 | 121.5° | 121.5° |
| N09 | C08 | H7 | 119.5° | 119.1° |
| C07 | C06 | C05 | 117.7° | 118.1° |
| C07 | C06 | H5 | 121.1° | 121.0° |
| C06 | C07 | H6 | 120.4° | 120.1° |
| N09 | C10 | C05 | 120.5° | 119.5° |
| N09 | C10 | N11 | 117.6° | 120.6° |
| C06 | C05 | C10 | 120.0° | 119.3° |
| C06 | C05 | C04 | 121.5° | 121.3° |
| C05 | C06 | H5 | 121.1° | 121.0° |
| C05 | C10 | N11 | 121.9° | 119.9° |
| C10 | C05 | C04 | 118.5° | 119.4° |
| C10 | N11 | C02 | 120.7° | 121.8° |
| C05 | C04 | C03 | 118.1° | 117.9° |
| C05 | C04 | H4 | 121.0° | 121.1° |
| N11 | C02 | C03 | 120.3° | 121.6° |
| N11 | C02 | C01 | 120.1° | 119.2° |
| C04 | C03 | C02 | 120.5° | 119.4° |
| C04 | C03 | C12 | 118.1° | 120.3° |
| C03 | C04 | H4 | 121.0° | 121.1° |
| C03 | C02 | C01 | 119.6° | 119.2° |
| C02 | C03 | C12 | 121.4° | 120.3° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C03 | C12 | O14 | 120.6° | 120.0° |
| C03 | C12 | O13 | 119.0° | 120.0° |
| O14 | C12 | O13 | 120.4° | 120.0° |
| C12 | O13 | H8 | 109.5° | 117.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | N09 | H7 | 180.0° | 179.8° |
| C08 | C07 | C06 | H6 | 180.0° | 180.0° |
| C07 | C08 | N09 | C10 | 0.1° | 0.6° |
| C08 | C07 | C06 | C05 | 0.3° | 0.0° |
| C08 | C07 | C06 | H5 | 179.7° | 180.0° |
| N09 | C08 | C07 | C06 | 0.2° | 0.3° |
| C08 | N09 | C10 | C05 | 0.5° | 0.6° |
| C08 | N09 | C10 | N11 | 180.0° | 179.7° |
| N09 | C08 | C07 | H6 | 179.8° | 179.7° |
| C07 | C06 | C05 | H5 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 0.1° | 0.1° |
| C07 | C06 | C05 | C04 | 179.4° | 180.0° |
| C06 | C07 | C08 | H7 | 179.7° | 179.9° |
| N09 | C10 | C05 | C06 | 0.4° | 0.3° |
| N09 | C10 | C05 | N11 | 179.5° | 179.7° |
| N09 | C10 | C05 | C04 | 179.8° | 179.7° |
| N09 | C10 | N11 | C02 | 179.9° | 179.7° |
| C10 | N09 | C08 | H7 | 179.9° | 179.6° |
| C06 | C05 | C10 | C04 | 179.4° | 179.9° |
| C06 | C05 | C10 | N11 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 179.7° | 179.9° |
| C06 | C05 | C04 | H4 | 0.3° | 0.0° |
| C05 | C06 | C07 | H6 | 179.7° | 180.0° |
| C05 | C10 | N11 | C02 | 0.4° | 0.0° |
| C10 | C05 | C04 | C03 | 0.9° | 0.0° |
| C10 | C05 | C04 | H4 | 179.1° | 180.0° |
| C10 | C05 | C06 | H5 | 180.0° | 180.0° |
| N11 | C10 | C05 | C04 | 0.7° | 0.0° |
| C10 | N11 | C02 | C03 | 0.4° | 0.1° |
| C10 | N11 | C02 | C01 | 179.8° | 180.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.9° | 0.1° |
| C05 | C04 | C03 | C12 | 179.9° | 180.0° |
| C04 | C05 | C06 | H5 | 0.6° | 0.1° |
| N11 | C02 | C03 | C04 | 0.6° | 0.1° |
| N11 | C02 | C03 | C01 | 179.9° | 179.9° |
| N11 | C02 | C03 | C12 | 179.8° | 180.0° |
| N11 | C02 | C01 | H1 | 0.0° | 97.0° |
| N11 | C02 | C01 | H2 | 120.0° | 23.0° |
| N11 | C02 | C01 | H3 | 120.0° | 143.0° |
| C04 | C03 | C02 | C12 | 179.2° | 179.9° |
| C04 | C03 | C02 | C01 | 179.5° | 180.0° |
| C04 | C03 | C12 | O14 | 130.1° | 173.8° |
| C04 | C03 | C12 | O13 | 49.7° | 6.2° |
| C02 | C03 | C12 | O14 | 50.6° | 6.1° |
| C02 | C03 | C12 | O13 | 129.6° | 173.8° |
| C03 | C02 | C01 | H1 | 179.9° | 83.1° |
| C03 | C02 | C01 | H2 | 60.2° | 156.9° |
| C03 | C02 | C01 | H3 | 59.8° | 36.9° |
| C02 | C03 | C04 | H4 | 179.1° | 180.0° |
| C01 | C02 | C03 | C12 | 0.3° | 0.1° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C03 | C12 | O14 | O13 | 179.8° | 180.0° |
| C12 | C03 | C04 | H4 | 0.2° | 0.1° |
| C03 | C12 | O13 | H8 | 179.8° | 180.0° |
| O14 | C12 | O13 | H8 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H5 | C06 | C07 | H6 | 0.3° | 0.0° |
| H6 | C07 | C08 | H7 | 0.3° | 0.1° |
