A1I5N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| N04 | C02 | sing | 1.46Å | 1.47Å | |
| C05 | N04 | sing | 1.34Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.59Å | |
| C07 | C06 | sing | 1.53Å | 1.55Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.52Å | 1.49Å | |
| O10 | C09 | doub | 1.21Å | 1.19Å | |
| C11 | C09 | sing | 1.47Å | 1.50Å | |
| C12 | C11 | sing | 1.46Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| O14 | C13 | doub | 1.21Å | 1.19Å | |
| C15 | C13 | sing | 1.47Å | 1.51Å | |
| C16 | C15 | doub | 1.42Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| BR19 | C18 | sing | 1.89Å | 1.91Å | |
| C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.35Å | Aromatic |
| BR22 | C21 | sing | 1.89Å | 1.89Å | |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C16 | sing | 1.47Å | 1.45Å | |
| N04 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
| C05 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.7° | 109.5° |
| C01 | C02 | N04 | 111.8° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.2° | 109.5° |
| C03 | C02 | N04 | 109.8° | 109.5° |
| C03 | C02 | H021 | 107.2° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | N04 | C05 | 127.7° | 124.5° |
| C02 | N04 | C23 | 126.0° | 124.5° |
| N04 | C02 | H021 | 107.9° | 109.5° |
| N04 | C05 | C06 | 130.0° | 129.0° |
| C05 | N04 | C23 | 106.2° | 111.0° |
| N04 | C05 | C11 | 110.7° | 108.4° |
| C05 | C06 | C07 | 107.4° | 109.3° |
| C06 | C05 | C11 | 119.2° | 122.6° |
| C05 | C06 | H061 | 110.0° | 109.5° |
| C05 | C06 | H062 | 110.0° | 109.5° |
| C06 | C07 | C08 | 114.8° | 110.7° |
| C07 | C06 | H061 | 110.0° | 109.5° |
| C07 | C06 | H062 | 110.0° | 109.6° |
| C06 | C07 | H071 | 108.1° | 109.2° |
| C06 | C07 | H072 | 108.1° | 109.2° |
| C07 | C08 | C09 | 114.2° | 108.3° |
| C08 | C07 | H071 | 108.1° | 109.2° |
| C08 | C07 | H072 | 108.1° | 109.2° |
| C07 | C08 | H081 | 108.3° | 109.7° |
| C07 | C08 | H082 | 108.3° | 109.7° |
| C08 | C09 | O10 | 124.5° | 122.5° |
| C08 | C09 | C11 | 116.9° | 115.1° |
| C09 | C08 | H081 | 108.3° | 109.7° |
| C09 | C08 | H082 | 108.3° | 109.7° |
| O10 | C09 | C11 | 118.5° | 122.4° |
| C09 | C11 | C12 | 130.0° | 131.2° |
| C09 | C11 | C05 | 124.0° | 122.1° |
| C11 | C12 | C13 | 142.2° | 145.8° |
| C12 | C11 | C05 | 106.0° | 106.7° |
| C11 | C12 | C23 | 106.8° | 105.7° |
| C12 | C13 | O14 | 127.9° | 126.6° |
| C12 | C13 | C15 | 101.5° | 106.8° |
| C13 | C12 | C23 | 111.0° | 108.5° |
| O14 | C13 | C15 | 130.5° | 126.6° |
| C13 | C15 | C16 | 111.2° | 107.4° |
| C13 | C15 | C21 | 129.4° | 131.2° |
| C15 | C16 | C17 | 120.9° | 121.0° |
| C15 | C16 | C23 | 107.7° | 108.7° |
| C16 | C15 | C21 | 119.4° | 121.4° |
| C17 | C18 | BR19 | 125.1° | 119.0° |
| C17 | C18 | C20 | 123.5° | 122.0° |
| C18 | C17 | C16 | 116.2° | 116.9° |
| C18 | C17 | H171 | 121.9° | 121.5° |
| BR19 | C18 | C20 | 111.4° | 119.0° |
| C18 | C20 | C21 | 118.0° | 121.8° |
| C18 | C20 | H201 | 121.0° | 119.0° |
| C20 | C21 | BR22 | 116.2° | 121.6° |
| C20 | C21 | C15 | 122.1° | 116.9° |
| C21 | C20 | H201 | 121.0° | 119.1° |
| BR22 | C21 | C15 | 121.8° | 121.6° |
| C17 | C16 | C23 | 131.4° | 130.3° |
| C16 | C17 | H171 | 121.9° | 121.5° |
| C16 | C23 | N04 | 141.1° | 143.3° |
| C16 | C23 | C12 | 108.6° | 108.5° |
| N04 | C23 | C12 | 110.3° | 108.1° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H032 | C03 | H033 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.2° |
| H081 | C08 | H082 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 125.3° | 120.1° |
| C01 | C02 | C03 | H021 | 117.8° | 120.0° |
| C01 | C02 | N04 | H021 | 117.7° | 120.1° |
| C01 | C02 | N04 | C05 | 117.2° | 120.0° |
| C01 | C02 | N04 | C23 | 63.5° | 59.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 180.0° | 60.1° |
| C01 | C02 | C03 | H033 | 60.0° | 180.0° |
| C01 | C02 | C03 | H031 | 60.0° | 59.9° |
| C03 | C02 | N04 | H021 | 116.5° | 119.9° |
| C03 | C02 | N04 | C05 | 117.0° | 120.0° |
| C03 | C02 | N04 | C23 | 62.4° | 60.1° |
| C03 | C02 | C01 | H013 | 180.0° | 59.9° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.1° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.1° |
| C02 | N04 | C05 | C23 | 179.5° | 180.0° |
| C02 | N04 | C05 | C06 | 1.9° | 0.3° |
| C02 | N04 | C23 | C16 | 0.2° | 0.0° |
| C02 | N04 | C05 | C11 | 179.7° | 180.0° |
| C02 | N04 | C23 | C12 | 179.6° | 180.0° |
| N04 | C02 | C01 | H013 | 55.7° | 180.0° |
| N04 | C02 | C01 | H011 | 64.2° | 60.0° |
| N04 | C02 | C01 | H012 | 175.8° | 59.9° |
| N04 | C02 | C03 | H032 | 54.7° | 60.0° |
| N04 | C02 | C03 | H033 | 174.7° | 59.9° |
| N04 | C02 | C03 | H031 | 65.3° | 180.0° |
| N04 | C05 | C06 | C11 | 178.3° | 179.7° |
| N04 | C05 | C06 | C07 | 149.7° | 159.4° |
| N04 | C05 | C11 | C09 | 179.8° | 179.6° |
| N04 | C05 | C11 | C12 | 0.2° | 0.0° |
| C05 | N04 | C23 | C16 | 179.3° | 180.0° |
| C05 | N04 | C23 | C12 | 0.1° | 0.1° |
| C05 | N04 | C02 | H021 | 0.5° | 0.1° |
| N04 | C05 | C06 | H061 | 30.1° | 80.7° |
| N04 | C05 | C06 | H062 | 90.6° | 39.3° |
| C05 | C06 | C07 | H061 | 119.7° | 119.9° |
| C05 | C06 | C07 | H062 | 119.7° | 120.0° |
| C05 | C06 | C07 | C08 | 54.4° | 52.8° |
| C06 | C05 | C11 | C09 | 1.6° | 0.7° |
| C06 | C05 | C11 | C12 | 178.8° | 179.7° |
| C06 | C05 | N04 | C23 | 178.6° | 179.7° |
| C05 | C06 | H061 | H062 | 120.9° | 120.0° |
| C05 | C06 | C07 | H071 | 66.4° | 173.1° |
| C05 | C06 | C07 | H072 | 175.2° | 67.6° |
| C06 | C07 | C08 | H071 | 120.8° | 120.3° |
| C06 | C07 | C08 | H072 | 120.8° | 120.3° |
| C06 | C07 | C08 | C09 | 50.7° | 64.8° |
| C07 | C06 | C05 | C11 | 28.5° | 20.3° |
| C07 | C06 | H061 | H062 | 120.9° | 120.2° |
| C06 | C07 | H071 | H072 | 117.6° | 119.4° |
| C06 | C07 | C08 | H081 | 171.4° | 55.0° |
| C06 | C07 | C08 | H082 | 70.0° | 175.6° |
| C07 | C08 | C09 | H081 | 120.7° | 119.7° |
| C07 | C08 | C09 | H082 | 120.7° | 119.7° |
| C07 | C08 | C09 | O10 | 165.0° | 137.5° |
| C07 | C08 | C09 | C11 | 17.4° | 42.4° |
| C08 | C07 | C06 | H061 | 174.1° | 67.1° |
| C08 | C07 | C06 | H062 | 65.2° | 172.7° |
| C08 | C07 | H071 | H072 | 117.6° | 119.4° |
| C07 | C08 | H081 | H082 | 117.8° | 120.6° |
| C08 | C09 | O10 | C11 | 177.6° | 179.8° |
| C08 | C09 | C11 | C12 | 172.1° | 168.6° |
| C08 | C09 | C11 | C05 | 8.4° | 11.0° |
| C09 | C08 | C07 | H071 | 70.1° | 175.0° |
| C09 | C08 | C07 | H072 | 171.5° | 55.5° |
| C09 | C08 | H081 | H082 | 117.9° | 120.6° |
| O10 | C09 | C11 | C12 | 10.1° | 11.6° |
| O10 | C09 | C11 | C05 | 169.4° | 168.8° |
| O10 | C09 | C08 | H081 | 44.3° | 102.8° |
| O10 | C09 | C08 | H082 | 74.3° | 17.8° |
| C09 | C11 | C12 | C05 | 179.6° | 179.6° |
| C09 | C11 | C12 | C13 | 2.7° | 0.5° |
| C09 | C11 | C12 | C23 | 179.7° | 179.5° |
| C11 | C09 | C08 | H081 | 138.1° | 77.4° |
| C11 | C09 | C08 | H082 | 103.3° | 162.0° |
| C11 | C12 | C13 | C23 | 176.9° | 179.9° |
| C11 | C12 | C13 | O14 | 1.1° | 0.1° |
| C11 | C12 | C13 | C15 | 178.8° | 179.9° |
| C11 | C12 | C23 | C16 | 179.6° | 179.9° |
| C11 | C12 | C23 | N04 | 0.0° | 0.1° |
| C12 | C13 | O14 | C15 | 177.0° | 180.0° |
| C12 | C13 | C15 | C16 | 1.6° | 0.2° |
| C13 | C12 | C23 | C16 | 1.6° | 0.1° |
| C13 | C12 | C23 | N04 | 178.0° | 179.9° |
| C13 | C12 | C11 | C05 | 176.9° | 179.8° |
| C12 | C13 | C15 | C21 | 179.8° | 179.9° |
| O14 | C13 | C15 | C16 | 176.0° | 179.8° |
| O14 | C13 | C12 | C23 | 175.8° | 179.8° |
| O14 | C13 | C15 | C21 | 2.6° | 0.1° |
| C13 | C15 | C16 | C21 | 178.8° | 180.0° |
| C13 | C15 | C21 | C20 | 178.4° | 180.0° |
| C13 | C15 | C21 | BR22 | 2.3° | 0.0° |
| C13 | C15 | C16 | C17 | 178.3° | 180.0° |
| C13 | C15 | C16 | C23 | 0.7° | 0.1° |
| C15 | C13 | C12 | C23 | 1.9° | 0.2° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | C21 | C20 | 0.2° | 0.0° |
| C16 | C15 | C21 | BR22 | 179.1° | 180.0° |
| C15 | C16 | C17 | C23 | 178.7° | 179.9° |
| C15 | C16 | C23 | N04 | 178.9° | 179.9° |
| C15 | C16 | C23 | C12 | 0.5° | 0.0° |
| C15 | C16 | C17 | H171 | 179.2° | 180.0° |
| C17 | C18 | BR19 | C20 | 178.4° | 180.0° |
| C17 | C18 | C20 | C21 | 0.6° | 0.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | C23 | 179.6° | 179.9° |
| C17 | C18 | C20 | H201 | 179.4° | 180.0° |
| BR19 | C18 | C20 | C21 | 179.1° | 180.0° |
| BR19 | C18 | C17 | C16 | 179.2° | 180.0° |
| BR19 | C18 | C17 | H171 | 0.9° | 0.0° |
| BR19 | C18 | C20 | H201 | 0.9° | 0.0° |
| C18 | C20 | C21 | H201 | 180.0° | 180.0° |
| C18 | C20 | C21 | BR22 | 179.1° | 180.0° |
| C20 | C18 | C17 | C16 | 0.9° | 0.1° |
| C18 | C20 | C21 | C15 | 0.2° | 0.0° |
| C20 | C18 | C17 | H171 | 179.1° | 180.0° |
| C20 | C21 | BR22 | C15 | 179.3° | 180.0° |
| BR22 | C21 | C20 | H201 | 0.9° | 0.0° |
| C17 | C16 | C23 | N04 | 0.1° | 0.2° |
| C17 | C16 | C23 | C12 | 179.4° | 179.9° |
| C17 | C16 | C15 | C21 | 0.5° | 0.0° |
| C16 | C23 | N04 | C12 | 179.5° | 179.9° |
| C23 | C16 | C15 | C21 | 179.5° | 179.9° |
| C23 | C16 | C17 | H171 | 0.5° | 0.1° |
| C23 | N04 | C05 | C11 | 0.2° | 0.0° |
| C23 | N04 | C02 | H021 | 178.8° | 180.0° |
| C05 | C11 | C12 | C23 | 0.1° | 0.1° |
| C11 | C05 | C06 | H061 | 148.2° | 99.6° |
| C11 | C05 | C06 | H062 | 91.1° | 140.3° |
| C15 | C21 | C20 | H201 | 179.8° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H013 | C01 | C02 | H021 | 62.3° | 60.0° |
| H011 | C01 | C02 | H021 | 177.7° | 60.1° |
| H012 | C01 | C02 | H021 | 57.7° | 180.0° |
| H021 | C02 | C03 | H032 | 62.2° | 180.0° |
| H021 | C02 | C03 | H033 | 57.8° | 60.0° |
| H021 | C02 | C03 | H031 | 177.8° | 60.1° |
| H032 | C03 | H033 | H031 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 53.3° | 53.2° |
| H061 | C06 | C07 | H072 | 65.1° | 172.5° |
| H062 | C06 | C07 | H071 | 174.0° | 67.0° |
| H062 | C06 | C07 | H072 | 55.5° | 52.4° |
| H071 | C07 | C08 | H081 | 50.6° | 65.3° |
| H071 | C07 | C08 | H082 | 169.2° | 55.3° |
| H072 | C07 | C08 | H081 | 67.8° | 175.3° |
| H072 | C07 | C08 | H082 | 50.8° | 64.1° |
