A1I5V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.30Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| C04 | C02 | sing | 1.41Å | 1.43Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.33Å | Aromatic |
| N08 | C07 | sing | 1.32Å | 1.34Å | Aromatic |
| C09 | N08 | doub | 1.33Å | 1.33Å | Aromatic |
| N10 | C09 | sing | 1.38Å | 1.45Å | |
| N06 | C05 | sing | 1.33Å | 1.34Å | Aromatic |
| N11 | C05 | sing | 1.36Å | 1.34Å | Aromatic |
| N01 | N11 | sing | 1.40Å | 1.34Å | Aromatic |
| C04 | C09 | sing | 1.41Å | 1.42Å | Aromatic |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 126.1° | 125.8° |
| N01 | C02 | C04 | 107.5° | 108.5° |
| C02 | N01 | N11 | 109.6° | 109.7° |
| C03 | C02 | C04 | 126.4° | 125.7° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C04 | C05 | 105.2° | 107.1° |
| C02 | C04 | C09 | 136.9° | 134.7° |
| C04 | C05 | N06 | 119.6° | 118.9° |
| C04 | C05 | N11 | 107.9° | 106.5° |
| C05 | C04 | C09 | 118.0° | 118.2° |
| N06 | C07 | N08 | 122.6° | 122.7° |
| C07 | N06 | C05 | 120.2° | 120.7° |
| N06 | C07 | H071 | 118.7° | 118.7° |
| C07 | N08 | C09 | 120.1° | 121.2° |
| N08 | C07 | H071 | 118.7° | 118.6° |
| N08 | C09 | N10 | 119.7° | 120.9° |
| N08 | C09 | C04 | 119.5° | 118.4° |
| N10 | C09 | C04 | 120.8° | 120.8° |
| C09 | N10 | H102 | 109.5° | 120.1° |
| C09 | N10 | H101 | 109.5° | 120.0° |
| N06 | C05 | N11 | 132.5° | 134.6° |
| C05 | N11 | N01 | 109.8° | 108.3° |
| C05 | N11 | H111 | 125.1° | 125.9° |
| N01 | N11 | H111 | 125.1° | 125.9° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.5° |
| H102 | N10 | H101 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C04 | 179.8° | 179.7° |
| N01 | C02 | C04 | C05 | 0.5° | 0.0° |
| C02 | N01 | N11 | C05 | 1.3° | 0.0° |
| N01 | C02 | C04 | C09 | 179.6° | 180.0° |
| N01 | C02 | C03 | H031 | 0.0° | 95.7° |
| N01 | C02 | C03 | H032 | 120.0° | 144.3° |
| N01 | C02 | C03 | H033 | 120.0° | 24.2° |
| C02 | N01 | N11 | H111 | 178.6° | 180.0° |
| C03 | C02 | C04 | C05 | 179.7° | 179.8° |
| C03 | C02 | N01 | N11 | 179.1° | 179.8° |
| C03 | C02 | C04 | C09 | 0.2° | 0.2° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 119.9° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C04 | C05 | C09 | 179.9° | 180.0° |
| C02 | C04 | C09 | N08 | 179.4° | 180.0° |
| C02 | C04 | C09 | N10 | 0.1° | 0.1° |
| C02 | C04 | C05 | N06 | 179.9° | 180.0° |
| C02 | C04 | C05 | N11 | 0.3° | 0.0° |
| C04 | C02 | N01 | N11 | 1.1° | 0.0° |
| C04 | C02 | C03 | H031 | 179.8° | 84.0° |
| C04 | C02 | C03 | H032 | 59.7° | 36.0° |
| C04 | C02 | C03 | H033 | 60.2° | 156.0° |
| C04 | C05 | N06 | C07 | 0.4° | 0.0° |
| C05 | C04 | C09 | N08 | 0.4° | 0.0° |
| C05 | C04 | C09 | N10 | 179.7° | 180.0° |
| C04 | C05 | N06 | N11 | 179.8° | 180.0° |
| C04 | C05 | N11 | N01 | 1.0° | 0.0° |
| C04 | C05 | N11 | H111 | 179.0° | 180.0° |
| N06 | C07 | N08 | H071 | 180.0° | 180.0° |
| N06 | C07 | N08 | C09 | 0.8° | 0.1° |
| C07 | N06 | C05 | N11 | 179.4° | 180.0° |
| C07 | N08 | C09 | N10 | 179.8° | 180.0° |
| N08 | C07 | N06 | C05 | 0.1° | 0.1° |
| C07 | N08 | C09 | C04 | 0.9° | 0.0° |
| N08 | C09 | N10 | C04 | 179.3° | 180.0° |
| C09 | N08 | C07 | H071 | 179.2° | 180.0° |
| N08 | C09 | N10 | H102 | 0.0° | 173.1° |
| N08 | C09 | N10 | H101 | 120.0° | 6.9° |
| C09 | N10 | H102 | H101 | 120.0° | 180.0° |
| N06 | C05 | N11 | N01 | 179.2° | 180.0° |
| N06 | C05 | C04 | C09 | 0.2° | 0.0° |
| C05 | N06 | C07 | H071 | 179.9° | 180.0° |
| N06 | C05 | N11 | H111 | 0.8° | 0.0° |
| C05 | N11 | N01 | H111 | 180.0° | 180.0° |
| N11 | C05 | C04 | C09 | 179.6° | 180.0° |
| C04 | C09 | N10 | H102 | 179.2° | 6.9° |
| C04 | C09 | N10 | H101 | 59.3° | 173.1° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
