A1IEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.36Å | 1.33Å | Aromatic |
| C02 | N03 | doub | 1.30Å | 1.33Å | Aromatic |
| N03 | C04 | sing | 1.36Å | 1.32Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | N01 | sing | 1.36Å | 1.33Å | Aromatic |
| C04 | C06 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | N07 | doub | 1.31Å | 1.33Å | Aromatic |
| N07 | C08 | sing | 1.34Å | 1.32Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
| N09 | C05 | sing | 1.37Å | 1.30Å | Aromatic |
| C08 | N10 | doub | 1.33Å | 1.46Å | Aromatic |
| N10 | C11 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.27Å | Aromatic |
| C12 | N09 | sing | 1.37Å | 1.21Å | Aromatic |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 109.1° | 109.7° |
| C02 | N01 | C05 | 107.9° | 107.6° |
| N01 | C02 | H021 | 125.4° | 125.2° |
| C02 | N01 | H1 | 126.0° | 126.2° |
| C02 | N03 | C04 | 109.0° | 109.2° |
| N03 | C02 | H021 | 125.4° | 125.2° |
| N03 | C04 | C05 | 106.3° | 107.2° |
| N03 | C04 | C06 | 135.7° | 134.1° |
| C04 | C05 | N01 | 107.7° | 106.4° |
| C05 | C04 | C06 | 118.0° | 118.7° |
| C04 | C05 | N09 | 120.1° | 118.9° |
| N01 | C05 | N09 | 132.3° | 134.7° |
| C05 | N01 | H1 | 126.0° | 126.2° |
| C04 | C06 | N07 | 118.7° | 120.0° |
| C04 | C06 | H061 | 120.6° | 120.0° |
| C06 | N07 | C08 | 120.9° | 121.8° |
| N07 | C06 | H061 | 120.6° | 120.0° |
| N07 | C08 | N09 | 121.7° | 120.7° |
| N07 | C08 | N10 | 133.1° | 131.5° |
| C08 | N09 | C05 | 120.6° | 119.9° |
| N09 | C08 | N10 | 105.2° | 107.8° |
| C08 | N09 | C12 | 105.1° | 107.2° |
| C05 | N09 | C12 | 134.3° | 133.0° |
| C08 | N10 | C11 | 105.2° | 109.3° |
| N10 | C11 | C12 | 102.6° | 108.6° |
| N10 | C11 | H111 | 128.7° | 125.7° |
| C11 | C12 | N09 | 121.8° | 107.1° |
| C12 | C11 | H111 | 128.7° | 125.7° |
| C11 | C12 | H121 | 119.1° | 126.5° |
| N09 | C12 | H121 | 119.1° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | H021 | 180.0° | 179.7° |
| N01 | C02 | N03 | C04 | 0.5° | 0.3° |
| C02 | N01 | C05 | C04 | 0.2° | 0.2° |
| C02 | N01 | C05 | H1 | 180.0° | 180.0° |
| C02 | N01 | C05 | N09 | 179.9° | 179.8° |
| C02 | N03 | C04 | C05 | 0.6° | 0.4° |
| N03 | C02 | N01 | C05 | 0.1° | 0.0° |
| C02 | N03 | C04 | C06 | 179.6° | 179.9° |
| N03 | C02 | N01 | H1 | 179.9° | 180.0° |
| N03 | C04 | C05 | C06 | 179.2° | 179.6° |
| N03 | C04 | C05 | N01 | 0.5° | 0.4° |
| N03 | C04 | C06 | N07 | 179.0° | 179.5° |
| N03 | C04 | C05 | N09 | 179.8° | 179.7° |
| C04 | N03 | C02 | H021 | 179.5° | 180.0° |
| N03 | C04 | C06 | H061 | 1.0° | 0.5° |
| C04 | C05 | N01 | N09 | 179.6° | 180.0° |
| C05 | C04 | C06 | N07 | 0.1° | 0.0° |
| C04 | C05 | N09 | C08 | 1.2° | 0.1° |
| C04 | C05 | N09 | C12 | 179.4° | 180.0° |
| C05 | C04 | C06 | H061 | 179.9° | 180.0° |
| C04 | C05 | N01 | H1 | 179.8° | 179.7° |
| N01 | C05 | C04 | C06 | 179.7° | 179.9° |
| N01 | C05 | N09 | C08 | 179.2° | 179.9° |
| N01 | C05 | N09 | C12 | 1.1° | 0.1° |
| C05 | N01 | C02 | H021 | 179.8° | 179.7° |
| C04 | C06 | N07 | H061 | 180.0° | 180.0° |
| C04 | C06 | N07 | C08 | 0.2° | 0.0° |
| C06 | C04 | C05 | N09 | 0.6° | 0.1° |
| C06 | N07 | C08 | N09 | 0.7° | 0.1° |
| C06 | N07 | C08 | N10 | 179.9° | 179.9° |
| N07 | C08 | N09 | N10 | 179.4° | 180.0° |
| N07 | C08 | N09 | C05 | 1.3° | 0.1° |
| N07 | C08 | N10 | C11 | 179.6° | 180.0° |
| N07 | C08 | N09 | C12 | 179.9° | 180.0° |
| C08 | N07 | C06 | H061 | 179.8° | 180.0° |
| C08 | N09 | C05 | C12 | 178.2° | 179.8° |
| N09 | C08 | N10 | C11 | 0.4° | 0.0° |
| C08 | N09 | C12 | C11 | 0.9° | 0.0° |
| C08 | N09 | C12 | H121 | 179.1° | 179.9° |
| C05 | N09 | C08 | N10 | 179.4° | 179.9° |
| C05 | N09 | C12 | C11 | 179.3° | 179.8° |
| C05 | N09 | C12 | H121 | 0.7° | 0.1° |
| N09 | C05 | N01 | H1 | 0.1° | 0.2° |
| C08 | N10 | C11 | C12 | 0.1° | 0.0° |
| N10 | C08 | N09 | C12 | 0.7° | 0.0° |
| C08 | N10 | C11 | H111 | 179.8° | 180.0° |
| N10 | C11 | C12 | H111 | 180.0° | 179.9° |
| N10 | C11 | C12 | N09 | 0.7° | 0.0° |
| N10 | C11 | C12 | H121 | 179.3° | 179.9° |
| C11 | C12 | N09 | H121 | 180.0° | 179.9° |
| N09 | C12 | C11 | H111 | 179.3° | 180.0° |
| H021 | C02 | N01 | H1 | 0.2° | 0.3° |
| H111 | C11 | C12 | H121 | 0.7° | 0.1° |
