A1I99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.35Å | 1.45Å | |
| O03 | C02 | doub | 1.22Å | 1.18Å | |
| C04 | C02 | sing | 1.47Å | 1.53Å | |
| C05 | C04 | doub | 1.36Å | 1.42Å | Aromatic |
| N06 | C05 | sing | 1.31Å | 1.48Å | Aromatic |
| C07 | N06 | doub | 1.29Å | 1.39Å | Aromatic |
| S08 | C07 | sing | 1.71Å | 1.63Å | Aromatic |
| C04 | S08 | sing | 1.76Å | 1.60Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | O03 | 119.9° | 120.1° |
| N01 | C02 | C04 | 119.6° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 119.9° |
| O03 | C02 | C04 | 120.5° | 120.0° |
| C02 | C04 | C05 | 124.6° | 126.2° |
| C02 | C04 | S08 | 125.5° | 126.1° |
| C04 | C05 | N06 | 110.2° | 114.2° |
| C05 | C04 | S08 | 109.9° | 107.7° |
| C04 | C05 | H051 | 124.9° | 122.9° |
| C05 | N06 | C07 | 110.6° | 117.4° |
| N06 | C05 | H051 | 124.9° | 122.9° |
| N06 | C07 | S08 | 110.1° | 110.4° |
| N06 | C07 | H071 | 125.0° | 124.8° |
| C07 | S08 | C04 | 99.3° | 90.3° |
| S08 | C07 | H071 | 125.0° | 124.8° |
| H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | O03 | C04 | 179.8° | 179.7° |
| N01 | C02 | C04 | C05 | 3.3° | 179.7° |
| N01 | C02 | C04 | S08 | 176.5° | 0.0° |
| C02 | N01 | H012 | H011 | 179.9° | 180.0° |
| O03 | C02 | C04 | C05 | 176.9° | 0.0° |
| O03 | C02 | C04 | S08 | 3.4° | 179.7° |
| O03 | C02 | N01 | H012 | 0.0° | 179.7° |
| O03 | C02 | N01 | H011 | 180.0° | 0.3° |
| C02 | C04 | C05 | S08 | 179.8° | 179.7° |
| C02 | C04 | C05 | N06 | 179.9° | 180.0° |
| C02 | C04 | S08 | C07 | 179.9° | 179.9° |
| C02 | C04 | C05 | H051 | 0.1° | 0.1° |
| C04 | C02 | N01 | H012 | 179.8° | 0.0° |
| C04 | C02 | N01 | H011 | 0.2° | 180.0° |
| C04 | C05 | N06 | H051 | 180.0° | 179.9° |
| C04 | C05 | N06 | C07 | 0.1° | 0.0° |
| C05 | C04 | S08 | C07 | 0.1° | 0.3° |
| C05 | N06 | C07 | S08 | 0.0° | 0.3° |
| N06 | C05 | C04 | S08 | 0.1° | 0.3° |
| C05 | N06 | C07 | H071 | 180.0° | 180.0° |
| N06 | C07 | S08 | H071 | 180.0° | 179.7° |
| N06 | C07 | S08 | C04 | 0.1° | 0.3° |
| C07 | N06 | C05 | H051 | 179.9° | 179.9° |
| S08 | C04 | C05 | H051 | 179.9° | 179.8° |
| C04 | S08 | C07 | H071 | 180.0° | 179.9° |
