A1IR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C02 | N10 | sing | 1.35Å | 1.47Å | |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| N03 | C04 | sing | 1.37Å | 1.45Å | |
| C04 | C05 | sing | 1.51Å | 1.50Å | |
| C04 | C08 | doub | 1.35Å | 1.49Å | |
| C05 | C07 | sing | 1.53Å | 1.51Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.41Å | 1.49Å | |
| C09 | N10 | sing | 1.35Å | 1.45Å | |
| C09 | O17 | doub | 1.22Å | 1.19Å | |
| N10 | C11 | sing | 1.40Å | 1.43Å | |
| C11 | C16 | doub | 1.39Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.51Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.52Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N10 | 120.7° | 119.5° |
| O01 | C02 | N03 | 120.9° | 119.5° |
| N10 | C02 | N03 | 118.4° | 121.0° |
| C02 | N10 | C09 | 122.8° | 120.2° |
| C02 | N10 | C11 | 117.6° | 119.9° |
| C02 | N03 | C04 | 119.5° | 120.6° |
| C02 | N03 | H031 | 120.3° | 119.7° |
| N03 | C04 | C05 | 113.4° | 120.1° |
| N03 | C04 | C08 | 123.0° | 119.7° |
| C04 | N03 | H031 | 120.2° | 119.7° |
| C05 | C04 | C08 | 123.5° | 120.2° |
| C04 | C05 | C07 | 126.5° | 117.5° |
| C04 | C05 | C06 | 122.4° | 117.6° |
| C04 | C05 | H051 | 112.8° | 115.5° |
| C04 | C08 | C09 | 116.8° | 119.1° |
| C04 | C08 | H081 | 121.6° | 120.4° |
| C07 | C05 | C06 | 60.2° | 60.0° |
| C05 | C07 | C06 | 60.4° | 60.0° |
| C07 | C05 | H051 | 112.7° | 117.5° |
| C05 | C07 | H071 | 119.9° | 117.4° |
| C05 | C07 | H072 | 120.0° | 117.5° |
| C05 | C06 | C07 | 59.4° | 60.0° |
| C06 | C05 | H051 | 112.4° | 117.5° |
| C05 | C06 | H062 | 120.1° | 117.6° |
| C05 | C06 | H061 | 120.1° | 117.5° |
| C07 | C06 | H062 | 120.1° | 117.5° |
| C07 | C06 | H061 | 120.1° | 117.4° |
| C06 | C07 | H071 | 119.9° | 117.5° |
| C06 | C07 | H072 | 119.9° | 117.5° |
| C08 | C09 | N10 | 119.5° | 119.5° |
| C08 | C09 | O17 | 121.7° | 120.3° |
| C09 | C08 | H081 | 121.6° | 120.5° |
| N10 | C09 | O17 | 118.8° | 120.3° |
| C09 | N10 | C11 | 119.6° | 119.9° |
| N10 | C11 | C16 | 114.6° | 120.1° |
| N10 | C11 | C12 | 122.8° | 120.0° |
| C16 | C11 | C12 | 122.6° | 119.9° |
| C11 | C16 | C15 | 120.4° | 119.9° |
| C11 | C16 | H161 | 119.8° | 120.0° |
| C11 | C12 | C13 | 116.8° | 119.9° |
| C11 | C12 | H121 | 121.6° | 120.0° |
| C12 | C13 | C14 | 121.1° | 120.0° |
| C12 | C13 | H131 | 119.4° | 120.0° |
| C13 | C12 | H121 | 121.6° | 120.0° |
| C13 | C14 | C15 | 121.5° | 120.2° |
| C14 | C13 | H131 | 119.4° | 120.0° |
| C13 | C14 | H141 | 119.3° | 119.9° |
| C14 | C15 | C16 | 117.5° | 120.1° |
| C14 | C15 | H151 | 121.2° | 120.0° |
| C15 | C14 | H141 | 119.2° | 120.0° |
| C16 | C15 | H151 | 121.3° | 120.0° |
| C15 | C16 | H161 | 119.8° | 120.0° |
| H062 | C06 | H061 | 109.5° | 115.5° |
| H071 | C07 | H072 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N10 | N03 | 179.0° | 179.7° |
| O01 | C02 | N03 | C04 | 179.5° | 179.7° |
| O01 | C02 | N10 | C09 | 179.8° | 179.7° |
| O01 | C02 | N10 | C11 | 2.7° | 0.3° |
| O01 | C02 | N03 | H031 | 0.5° | 0.3° |
| N10 | C02 | N03 | C04 | 0.6° | 0.0° |
| C02 | N10 | C09 | C08 | 0.7° | 0.0° |
| C02 | N10 | C09 | C11 | 177.4° | 180.0° |
| C02 | N10 | C09 | O17 | 179.7° | 180.0° |
| C02 | N10 | C11 | C16 | 88.3° | 89.6° |
| C02 | N10 | C11 | C12 | 91.6° | 89.7° |
| N10 | C02 | N03 | H031 | 179.4° | 180.0° |
| C02 | N03 | C04 | H031 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 178.9° | 180.0° |
| C02 | N03 | C04 | C08 | 0.1° | 0.0° |
| N03 | C02 | N10 | C09 | 0.9° | 0.0° |
| N03 | C02 | N10 | C11 | 178.3° | 180.0° |
| N03 | C04 | C05 | C08 | 179.0° | 180.0° |
| N03 | C04 | C05 | C07 | 35.5° | 60.0° |
| N03 | C04 | C05 | C06 | 39.3° | 8.6° |
| N03 | C04 | C08 | C09 | 0.0° | 0.0° |
| N03 | C04 | C05 | H051 | 178.4° | 154.4° |
| N03 | C04 | C08 | H081 | 180.0° | 180.0° |
| C04 | C05 | C07 | C06 | 110.1° | 107.6° |
| C04 | C05 | C07 | H051 | 146.2° | 144.9° |
| C04 | C05 | C06 | H051 | 139.2° | 145.1° |
| C05 | C04 | C08 | C09 | 178.9° | 180.0° |
| C04 | C05 | C06 | H062 | 134.0° | 145.0° |
| C04 | C05 | C06 | H061 | 7.4° | 0.0° |
| C04 | C05 | C07 | H071 | 0.5° | 0.0° |
| C04 | C05 | C07 | H072 | 140.3° | 145.0° |
| C05 | C04 | C08 | H081 | 1.1° | 0.0° |
| C05 | C04 | N03 | H031 | 1.1° | 0.0° |
| C08 | C04 | C05 | C07 | 145.5° | 120.0° |
| C08 | C04 | C05 | C06 | 139.7° | 171.4° |
| C04 | C08 | C09 | H081 | 180.0° | 180.0° |
| C04 | C08 | C09 | N10 | 0.2° | 0.0° |
| C04 | C08 | C09 | O17 | 179.9° | 180.0° |
| C08 | C04 | C05 | H051 | 0.6° | 25.6° |
| C08 | C04 | N03 | H031 | 179.9° | 180.0° |
| C07 | C05 | C06 | H051 | 104.1° | 107.5° |
| C05 | C07 | C06 | H071 | 109.6° | 107.4° |
| C05 | C07 | C06 | H072 | 109.6° | 107.5° |
| C07 | C05 | C06 | H062 | 109.3° | 107.5° |
| C07 | C05 | C06 | H061 | 109.3° | 107.4° |
| C05 | C07 | H071 | H072 | 144.5° | 145.6° |
| C05 | C06 | H062 | H061 | 145.1° | 145.7° |
| C07 | C06 | H062 | H061 | 145.0° | 145.6° |
| C06 | C07 | H071 | H072 | 144.5° | 145.8° |
| C08 | C09 | N10 | O17 | 179.6° | 180.0° |
| C08 | C09 | N10 | C11 | 178.1° | 180.0° |
| C09 | N10 | C11 | C16 | 89.2° | 90.4° |
| C09 | N10 | C11 | C12 | 90.8° | 90.3° |
| N10 | C09 | C08 | H081 | 179.8° | 180.0° |
| O17 | C09 | N10 | C11 | 2.2° | 0.0° |
| O17 | C09 | C08 | H081 | 0.1° | 0.0° |
| N10 | C11 | C16 | C12 | 180.0° | 179.3° |
| N10 | C11 | C12 | C13 | 179.8° | 179.7° |
| N10 | C11 | C16 | C15 | 179.9° | 180.0° |
| N10 | C11 | C12 | H121 | 0.2° | 0.2° |
| N10 | C11 | C16 | H161 | 0.2° | 0.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.4° |
| C11 | C16 | C15 | C14 | 0.2° | 0.5° |
| C11 | C16 | C15 | H161 | 180.0° | 180.0° |
| C11 | C16 | C15 | H151 | 179.8° | 180.0° |
| C16 | C11 | C12 | H121 | 179.8° | 179.5° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C16 | C15 | 0.1° | 0.7° |
| C11 | C12 | C13 | H131 | 179.6° | 179.7° |
| C12 | C11 | C16 | H161 | 179.8° | 179.3° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H141 | 179.6° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H151 | 180.0° | 179.5° |
| C14 | C13 | C12 | H121 | 179.6° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.5° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C14 | C15 | C16 | H161 | 179.8° | 179.5° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| H131 | C13 | C12 | H121 | 0.4° | 0.4° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H151 | C15 | C14 | H141 | 0.1° | 0.5° |
| H151 | C15 | C16 | H161 | 0.2° | 0.0° |
| H051 | C05 | C06 | H062 | 5.2° | 0.1° |
| H051 | C05 | C06 | H061 | 146.6° | 145.1° |
| H051 | C05 | C07 | H071 | 146.7° | 144.9° |
| H051 | C05 | C07 | H072 | 5.8° | 0.0° |
| H062 | C06 | C07 | H071 | 141.1° | 145.1° |
| H062 | C06 | C07 | H072 | 0.3° | 0.1° |
| H061 | C06 | C07 | H071 | 0.3° | 0.1° |
| H061 | C06 | C07 | H072 | 141.1° | 145.0° |
