A1I8P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| O26 | C02 | sing | 1.34Å | 1.36Å | Aromatic |
| O26 | N25 | sing | 1.21Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.35Å | 1.36Å | Aromatic |
| N25 | C04 | doub | 1.31Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.42Å | 1.46Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.44Å | |
| N05 | C06 | sing | 1.35Å | 1.45Å | |
| O24 | C06 | doub | 1.21Å | 1.20Å | |
| C06 | C07 | sing | 1.51Å | 1.68Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | N14 | sing | 1.47Å | 1.51Å | |
| C07 | C08 | sing | 1.51Å | 1.61Å | |
| C13 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| N14 | C18 | sing | 1.39Å | 1.45Å | |
| N14 | C15 | sing | 1.46Å | 1.50Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C17 | sing | 1.51Å | 1.48Å | |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O26 | 124.2° | 126.7° |
| C01 | C02 | C03 | 129.6° | 126.7° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | O26 | N25 | 110.6° | 111.7° |
| O26 | C02 | C03 | 106.2° | 106.6° |
| O26 | N25 | C04 | 110.1° | 111.5° |
| C02 | C03 | C04 | 109.3° | 103.9° |
| C02 | C03 | H031 | 125.3° | 128.0° |
| N25 | C04 | C03 | 103.7° | 106.2° |
| N25 | C04 | N05 | 129.7° | 126.9° |
| C03 | C04 | N05 | 126.5° | 126.9° |
| C04 | C03 | H031 | 125.3° | 128.0° |
| C04 | N05 | C06 | 125.2° | 120.0° |
| C04 | N05 | H051 | 117.4° | 120.0° |
| N05 | C06 | O24 | 116.5° | 120.0° |
| N05 | C06 | C07 | 129.2° | 120.0° |
| C06 | N05 | H051 | 117.4° | 120.0° |
| O24 | C06 | C07 | 114.3° | 120.0° |
| C06 | C07 | N14 | 112.3° | 109.5° |
| C06 | C07 | C08 | 110.6° | 109.4° |
| C06 | C07 | H071 | 103.6° | 109.5° |
| C22 | C23 | C18 | 123.0° | 120.4° |
| C23 | C22 | C21 | 122.2° | 120.0° |
| C23 | C22 | H221 | 118.9° | 120.0° |
| C22 | C23 | H231 | 118.5° | 119.8° |
| C23 | C18 | N14 | 128.4° | 117.7° |
| C23 | C18 | C19 | 112.5° | 119.3° |
| C18 | C23 | H231 | 118.5° | 119.8° |
| C22 | C21 | C20 | 117.0° | 119.9° |
| C22 | C21 | H211 | 121.5° | 120.0° |
| C21 | C22 | H221 | 118.9° | 120.0° |
| N14 | C07 | C08 | 119.2° | 109.5° |
| C07 | N14 | C18 | 121.6° | 111.0° |
| C07 | N14 | C15 | 118.3° | 111.0° |
| N14 | C07 | H071 | 105.2° | 109.5° |
| C07 | C08 | C13 | 125.1° | 120.0° |
| C07 | C08 | C09 | 119.7° | 120.0° |
| C08 | C07 | H071 | 104.2° | 109.5° |
| C08 | C13 | C12 | 122.3° | 120.0° |
| C13 | C08 | C09 | 115.2° | 120.0° |
| C08 | C13 | H131 | 118.8° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | H131 | 118.8° | 120.0° |
| C13 | C12 | H121 | 119.6° | 120.0° |
| C18 | N14 | C15 | 119.8° | 113.1° |
| N14 | C18 | C19 | 119.0° | 123.0° |
| N14 | C15 | C16 | 112.5° | 108.7° |
| N14 | C15 | H151 | 108.7° | 109.6° |
| N14 | C15 | H152 | 108.7° | 109.8° |
| C18 | C19 | C20 | 126.0° | 119.9° |
| C18 | C19 | C17 | 116.7° | 122.0° |
| C21 | C20 | C19 | 119.3° | 120.5° |
| C21 | C20 | H201 | 120.4° | 119.7° |
| C20 | C21 | H211 | 121.5° | 120.1° |
| C08 | C09 | C10 | 123.0° | 120.0° |
| C08 | C09 | H091 | 118.5° | 120.0° |
| C15 | C16 | C17 | 116.4° | 108.0° |
| C16 | C15 | H151 | 108.7° | 109.6° |
| C16 | C15 | H152 | 108.7° | 109.5° |
| C15 | C16 | H161 | 107.7° | 109.8° |
| C15 | C16 | H162 | 107.7° | 109.7° |
| C12 | C11 | C10 | 118.3° | 120.0° |
| C12 | C11 | H111 | 120.9° | 120.0° |
| C11 | C12 | H121 | 119.6° | 120.0° |
| C20 | C19 | C17 | 117.3° | 118.1° |
| C19 | C20 | H201 | 120.4° | 119.8° |
| C19 | C17 | C16 | 116.4° | 109.7° |
| C19 | C17 | H171 | 107.7° | 109.5° |
| C19 | C17 | H172 | 107.7° | 109.4° |
| C09 | C10 | C11 | 120.4° | 120.0° |
| C09 | C10 | H101 | 119.8° | 119.9° |
| C10 | C09 | H091 | 118.5° | 120.0° |
| C11 | C10 | H101 | 119.8° | 120.1° |
| C10 | C11 | H111 | 120.8° | 120.0° |
| C16 | C17 | H171 | 107.7° | 109.4° |
| C16 | C17 | H172 | 107.7° | 109.5° |
| C17 | C16 | H161 | 107.7° | 109.8° |
| C17 | C16 | H162 | 107.7° | 109.8° |
| H151 | C15 | H152 | 109.5° | 109.6° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O26 | C03 | 179.9° | 179.8° |
| C01 | C02 | O26 | N25 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.5° | 0.0° |
| C02 | O26 | N25 | C04 | 0.6° | 0.4° |
| O26 | C02 | C03 | C04 | 0.6° | 0.2° |
| O26 | C02 | C01 | H013 | 0.0° | 90.3° |
| O26 | C02 | C01 | H011 | 120.0° | 29.7° |
| O26 | C02 | C01 | H012 | 120.0° | 149.7° |
| O26 | C02 | C03 | H031 | 179.4° | 179.8° |
| N25 | O26 | C02 | C03 | 0.0° | 0.4° |
| O26 | N25 | C04 | C03 | 0.9° | 0.2° |
| O26 | N25 | C04 | N05 | 177.8° | 179.7° |
| C02 | C03 | C04 | N25 | 0.9° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 178.0° | 179.9° |
| C03 | C02 | C01 | H013 | 179.9° | 90.0° |
| C03 | C02 | C01 | H011 | 59.9° | 150.0° |
| C03 | C02 | C01 | H012 | 60.1° | 30.0° |
| N25 | C04 | C03 | N05 | 177.0° | 179.9° |
| N25 | C04 | N05 | C06 | 166.5° | 179.9° |
| N25 | C04 | C03 | H031 | 179.1° | 180.0° |
| N25 | C04 | N05 | H051 | 13.5° | 0.1° |
| C03 | C04 | N05 | C06 | 17.2° | 0.0° |
| C03 | C04 | N05 | H051 | 162.8° | 180.0° |
| C04 | N05 | C06 | H051 | 180.0° | 180.0° |
| C04 | N05 | C06 | O24 | 2.0° | 0.0° |
| C04 | N05 | C06 | C07 | 177.6° | 180.0° |
| N05 | C04 | C03 | H031 | 2.0° | 0.0° |
| N05 | C06 | O24 | C07 | 179.6° | 180.0° |
| N05 | C06 | C07 | N14 | 71.7° | 180.0° |
| N05 | C06 | C07 | C08 | 64.1° | 60.0° |
| N05 | C06 | C07 | H071 | 175.3° | 60.0° |
| O24 | C06 | C07 | N14 | 108.7° | 0.0° |
| O24 | C06 | C07 | C08 | 115.4° | 120.0° |
| O24 | C06 | C07 | H071 | 4.3° | 120.0° |
| O24 | C06 | N05 | H051 | 178.0° | 180.0° |
| C06 | C07 | N14 | C08 | 131.7° | 120.0° |
| C06 | C07 | N14 | H071 | 112.0° | 120.0° |
| C06 | C07 | C08 | H071 | 110.8° | 120.0° |
| C06 | C07 | C08 | C13 | 50.6° | 116.5° |
| C06 | C07 | N14 | C18 | 83.8° | 82.5° |
| C06 | C07 | N14 | C15 | 101.9° | 150.8° |
| C06 | C07 | C08 | C09 | 128.7° | 63.8° |
| C07 | C06 | N05 | H051 | 2.4° | 0.0° |
| C22 | C23 | C18 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C22 | C23 | C18 | N14 | 178.7° | 179.2° |
| C22 | C23 | C18 | C19 | 1.2° | 0.3° |
| C23 | C22 | C21 | C20 | 0.4° | 0.2° |
| C23 | C22 | C21 | H211 | 179.6° | 179.8° |
| C18 | C23 | C22 | C21 | 1.0° | 0.0° |
| C23 | C18 | N14 | C07 | 40.0° | 34.4° |
| C23 | C18 | N14 | C19 | 177.3° | 179.5° |
| C23 | C18 | N14 | C15 | 145.8° | 159.9° |
| C23 | C18 | C19 | C20 | 1.1° | 0.5° |
| C23 | C18 | C19 | C17 | 180.0° | 179.2° |
| C18 | C23 | C22 | H221 | 179.0° | 180.0° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.1° |
| C22 | C21 | C20 | H201 | 179.8° | 179.9° |
| C21 | C22 | C23 | H231 | 179.0° | 180.0° |
| N14 | C07 | C08 | H071 | 116.9° | 120.0° |
| N14 | C07 | C08 | C13 | 81.8° | 123.5° |
| C07 | N14 | C18 | C15 | 174.3° | 125.5° |
| C07 | N14 | C18 | C19 | 137.3° | 146.1° |
| N14 | C07 | C08 | C09 | 99.0° | 56.1° |
| C07 | N14 | C15 | C16 | 143.1° | 178.9° |
| C07 | N14 | C15 | H151 | 22.7° | 61.3° |
| C07 | N14 | C15 | H152 | 96.4° | 59.1° |
| C07 | C08 | C13 | C09 | 179.3° | 179.7° |
| C07 | C08 | C13 | C12 | 179.6° | 180.0° |
| C08 | C07 | N14 | C18 | 144.5° | 157.5° |
| C08 | C07 | N14 | C15 | 29.8° | 30.8° |
| C07 | C08 | C09 | C10 | 179.5° | 179.7° |
| C07 | C08 | C13 | H131 | 0.4° | 0.3° |
| C07 | C08 | C09 | H091 | 0.4° | 0.3° |
| C08 | C13 | C12 | H131 | 180.0° | 179.7° |
| C08 | C13 | C12 | C11 | 0.1° | 0.3° |
| C13 | C08 | C09 | C10 | 0.2° | 0.0° |
| C13 | C08 | C07 | H071 | 161.3° | 3.5° |
| C13 | C08 | C09 | H091 | 179.7° | 180.0° |
| C08 | C13 | C12 | H121 | 179.9° | 180.0° |
| C12 | C13 | C08 | C09 | 0.3° | 0.3° |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C18 | N14 | C15 | C16 | 31.3° | 53.4° |
| N14 | C18 | C19 | C20 | 178.8° | 179.1° |
| N14 | C18 | C19 | C17 | 2.3° | 1.3° |
| C18 | N14 | C15 | H151 | 151.7° | 173.2° |
| C18 | N14 | C15 | H152 | 89.2° | 66.3° |
| C18 | N14 | C07 | H071 | 28.2° | 37.5° |
| N14 | C18 | C23 | H231 | 1.3° | 0.8° |
| C15 | N14 | C18 | C19 | 37.0° | 20.6° |
| N14 | C15 | C16 | H151 | 120.5° | 119.7° |
| N14 | C15 | C16 | H152 | 120.5° | 119.9° |
| N14 | C15 | C16 | C17 | 5.1° | 68.2° |
| N14 | C15 | H151 | H152 | 118.6° | 120.6° |
| C15 | N14 | C07 | H071 | 146.2° | 89.2° |
| N14 | C15 | C16 | H161 | 126.1° | 172.2° |
| N14 | C15 | C16 | H162 | 115.9° | 51.5° |
| C18 | C19 | C20 | C21 | 0.6° | 0.3° |
| C18 | C19 | C20 | C17 | 178.9° | 179.7° |
| C18 | C19 | C17 | C16 | 33.9° | 16.0° |
| C18 | C19 | C17 | H171 | 154.9° | 104.1° |
| C18 | C19 | C17 | H172 | 87.1° | 136.1° |
| C18 | C19 | C20 | H201 | 179.4° | 179.7° |
| C19 | C18 | C23 | H231 | 178.8° | 179.7° |
| C21 | C20 | C19 | H201 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 179.5° | 179.4° |
| C20 | C21 | C22 | H221 | 179.6° | 179.8° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.3° |
| C08 | C09 | C10 | H101 | 180.0° | 180.0° |
| C09 | C08 | C13 | H131 | 179.7° | 180.0° |
| C09 | C08 | C07 | H071 | 17.9° | 176.2° |
| C15 | C16 | C17 | C19 | 37.3° | 47.4° |
| C15 | C16 | C17 | H161 | 121.0° | 119.6° |
| C15 | C16 | C17 | H162 | 121.0° | 119.6° |
| C16 | C15 | H151 | H152 | 118.6° | 120.3° |
| C15 | C16 | C17 | H171 | 158.3° | 72.7° |
| C15 | C16 | C17 | H172 | 83.7° | 167.4° |
| C15 | C16 | H161 | H162 | 116.9° | 120.7° |
| C12 | C11 | C10 | C09 | 0.2° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.8° | 180.0° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C20 | C19 | C17 | C16 | 145.1° | 164.3° |
| C20 | C19 | C17 | H171 | 24.1° | 75.6° |
| C20 | C19 | C17 | H172 | 93.9° | 44.3° |
| C19 | C20 | C21 | H211 | 179.8° | 180.0° |
| C19 | C17 | C16 | H171 | 121.0° | 120.1° |
| C19 | C17 | C16 | H172 | 121.0° | 120.1° |
| C19 | C17 | H171 | H172 | 116.9° | 119.9° |
| C17 | C19 | C20 | H201 | 0.5° | 0.6° |
| C19 | C17 | C16 | H161 | 158.3° | 167.0° |
| C19 | C17 | C16 | H162 | 83.7° | 72.2° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | H111 | 179.8° | 179.7° |
| C11 | C10 | C09 | H091 | 180.0° | 179.7° |
| C10 | C11 | C12 | H121 | 179.9° | 179.8° |
| C17 | C16 | C15 | H151 | 115.3° | 172.1° |
| C17 | C16 | C15 | H152 | 125.6° | 51.8° |
| C16 | C17 | H171 | H172 | 116.8° | 119.9° |
| C17 | C16 | H161 | H162 | 116.9° | 120.8° |
| H101 | C10 | C09 | H091 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.0° |
| H131 | C13 | C12 | H121 | 0.1° | 0.3° |
| H151 | C15 | C16 | H161 | 5.7° | 52.5° |
| H151 | C15 | C16 | H162 | 123.7° | 68.2° |
| H152 | C15 | C16 | H161 | 113.4° | 67.8° |
| H152 | C15 | C16 | H162 | 4.6° | 171.4° |
| H171 | C17 | C16 | H161 | 80.7° | 46.9° |
| H171 | C17 | C16 | H162 | 37.3° | 167.7° |
| H172 | C17 | C16 | H161 | 37.3° | 72.9° |
| H172 | C17 | C16 | H162 | 155.3° | 47.8° |
| H201 | C20 | C21 | H211 | 0.2° | 0.0° |
| H211 | C21 | C22 | H221 | 0.4° | 0.1° |
| H221 | C22 | C23 | H231 | 1.0° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.2° |






