A1AIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.56Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| O06 | N05 | sing | 1.21Å | 1.36Å | Aromatic |
| O06 | C02 | sing | 1.34Å | 1.32Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | N17 | sing | 1.39Å | 1.47Å | |
| N05 | C04 | doub | 1.31Å | 1.35Å | Aromatic |
| O09 | C08 | doub | 1.21Å | 1.18Å | |
| C18 | N17 | sing | 1.46Å | 1.43Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.35Å | 1.37Å | Aromatic |
| N17 | C10 | sing | 1.47Å | 1.46Å | |
| C08 | C10 | sing | 1.51Å | 1.53Å | |
| C08 | N07 | sing | 1.35Å | 1.45Å | |
| C04 | N07 | sing | 1.40Å | 1.46Å | |
| C04 | C03 | sing | 1.42Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 119.3° | 120.5° |
| C22 | C23 | C24 | 120.4° | 119.9° |
| C23 | C22 | H221 | 120.4° | 119.7° |
| C22 | C23 | H231 | 119.8° | 120.1° |
| C22 | C21 | C20 | 122.1° | 118.1° |
| C22 | C21 | C26 | 120.4° | 119.8° |
| C21 | C22 | H221 | 120.4° | 119.8° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | H231 | 119.8° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C21 | C20 | C19 | 112.3° | 109.7° |
| C20 | C21 | C26 | 117.5° | 122.0° |
| C21 | C20 | H201 | 108.8° | 109.4° |
| C21 | C20 | H202 | 108.8° | 109.5° |
| C20 | C19 | C18 | 115.7° | 107.9° |
| C20 | C19 | H192 | 107.9° | 109.8° |
| C20 | C19 | H191 | 107.9° | 109.8° |
| C19 | C20 | H201 | 108.8° | 109.4° |
| C19 | C20 | H202 | 108.7° | 109.5° |
| C21 | C26 | C25 | 120.6° | 119.4° |
| C21 | C26 | N17 | 117.1° | 122.9° |
| C24 | C25 | C26 | 119.3° | 120.4° |
| C25 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | H251 | 120.3° | 119.8° |
| C19 | C18 | N17 | 115.2° | 108.7° |
| C19 | C18 | H181 | 108.0° | 109.6° |
| C19 | C18 | H182 | 108.0° | 109.7° |
| C18 | C19 | H192 | 107.9° | 109.8° |
| C18 | C19 | H191 | 107.9° | 109.8° |
| N05 | O06 | C02 | 111.0° | 111.7° |
| O06 | N05 | C04 | 107.3° | 111.5° |
| O06 | C02 | C01 | 126.1° | 126.7° |
| O06 | C02 | C03 | 107.3° | 106.6° |
| C25 | C26 | N17 | 122.3° | 117.7° |
| C26 | C25 | H251 | 120.3° | 119.8° |
| C26 | N17 | C18 | 115.8° | 113.1° |
| C26 | N17 | C10 | 116.0° | 111.0° |
| N05 | C04 | N07 | 126.2° | 126.9° |
| N05 | C04 | C03 | 107.2° | 106.2° |
| O09 | C08 | C10 | 119.0° | 120.0° |
| O09 | C08 | N07 | 119.7° | 120.0° |
| C18 | N17 | C10 | 119.1° | 111.0° |
| N17 | C18 | H181 | 108.0° | 109.6° |
| N17 | C18 | H182 | 108.0° | 109.6° |
| C01 | C02 | C03 | 126.7° | 126.7° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C03 | C04 | 107.2° | 104.0° |
| C02 | C03 | H031 | 126.4° | 128.0° |
| N17 | C10 | C08 | 109.5° | 109.4° |
| N17 | C10 | C11 | 110.4° | 109.5° |
| N17 | C10 | H101 | 108.1° | 109.4° |
| C10 | C08 | N07 | 121.3° | 120.0° |
| C08 | C10 | C11 | 114.2° | 109.5° |
| C08 | C10 | H101 | 107.2° | 109.5° |
| C08 | N07 | C04 | 119.9° | 120.0° |
| C08 | N07 | H071 | 120.1° | 120.0° |
| N07 | C04 | C03 | 126.6° | 126.9° |
| C04 | N07 | H071 | 120.1° | 120.0° |
| C04 | C03 | H031 | 126.4° | 128.0° |
| C10 | C11 | C12 | 122.1° | 120.0° |
| C10 | C11 | C16 | 118.3° | 120.0° |
| C11 | C10 | H101 | 107.2° | 109.5° |
| C12 | C11 | C16 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C11 | C12 | H121 | 120.0° | 120.0° |
| C11 | C16 | C15 | 120.6° | 120.0° |
| C11 | C16 | H161 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.1° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C16 | C15 | H151 | 120.1° | 120.0° |
| C15 | C16 | H161 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C14 | C13 | H131 | 119.9° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C15 | C14 | H141 | 120.1° | 120.0° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.6° |
| H192 | C19 | H191 | 109.5° | 109.7° |
| H201 | C20 | H202 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H221 | 180.0° | 179.6° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 180.0° | 179.6° |
| C23 | C22 | C21 | C26 | 0.0° | 0.2° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | H241 | 179.9° | 179.8° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C20 | C26 | 179.9° | 179.8° |
| C22 | C21 | C20 | C19 | 142.7° | 164.4° |
| C22 | C21 | C26 | C25 | 0.3° | 0.4° |
| C22 | C21 | C26 | N17 | 179.9° | 179.2° |
| C22 | C21 | C20 | H201 | 22.3° | 75.6° |
| C22 | C21 | C20 | H202 | 96.9° | 44.3° |
| C21 | C22 | C23 | H231 | 179.8° | 179.9° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C24 | C23 | C22 | H221 | 179.8° | 179.6° |
| C23 | C24 | C25 | H251 | 179.8° | 179.9° |
| C21 | C20 | C19 | H201 | 120.4° | 120.0° |
| C21 | C20 | C19 | H202 | 120.4° | 120.1° |
| C21 | C20 | C19 | C18 | 33.8° | 47.3° |
| C20 | C21 | C26 | C25 | 179.7° | 179.4° |
| C20 | C21 | C26 | N17 | 0.0° | 1.0° |
| C20 | C21 | C22 | H221 | 0.0° | 0.0° |
| C21 | C20 | C19 | H192 | 87.1° | 166.9° |
| C21 | C20 | C19 | H191 | 154.7° | 72.3° |
| C21 | C20 | H201 | H202 | 118.8° | 119.9° |
| C19 | C20 | C21 | C26 | 37.4° | 15.8° |
| C20 | C19 | C18 | H192 | 120.9° | 119.7° |
| C20 | C19 | C18 | H191 | 120.9° | 119.7° |
| C20 | C19 | C18 | N17 | 5.6° | 68.2° |
| C20 | C19 | C18 | H181 | 115.3° | 172.1° |
| C20 | C19 | C18 | H182 | 126.4° | 51.7° |
| C20 | C19 | H192 | H191 | 117.2° | 120.8° |
| C19 | C20 | H201 | H202 | 118.7° | 119.9° |
| C21 | C26 | C25 | C24 | 0.4° | 0.3° |
| C21 | C26 | C25 | N17 | 179.6° | 179.6° |
| C21 | C26 | N17 | C18 | 43.2° | 20.4° |
| C21 | C26 | N17 | C10 | 103.7° | 146.0° |
| C26 | C21 | C22 | H221 | 180.0° | 179.8° |
| C26 | C21 | C20 | H201 | 157.8° | 104.2° |
| C26 | C21 | C20 | H202 | 83.0° | 135.9° |
| C21 | C26 | C25 | H251 | 179.6° | 179.6° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | N17 | 180.0° | 179.3° |
| C25 | C24 | C23 | H231 | 179.9° | 179.9° |
| C19 | C18 | N17 | C26 | 45.4° | 53.4° |
| C19 | C18 | N17 | H181 | 120.8° | 119.8° |
| C19 | C18 | N17 | H182 | 120.8° | 119.9° |
| C19 | C18 | N17 | C10 | 100.4° | 179.0° |
| C19 | C18 | H181 | H182 | 117.4° | 120.5° |
| C18 | C19 | H192 | H191 | 117.1° | 120.7° |
| C18 | C19 | C20 | H201 | 154.2° | 72.7° |
| C18 | C19 | C20 | H202 | 86.6° | 167.4° |
| N05 | O06 | C02 | C01 | 180.0° | 179.8° |
| N05 | O06 | C02 | C03 | 0.0° | 0.4° |
| O06 | N05 | C04 | N07 | 179.7° | 179.8° |
| O06 | N05 | C04 | C03 | 0.1° | 0.3° |
| C02 | O06 | N05 | C04 | 0.1° | 0.4° |
| O06 | C02 | C01 | C03 | 179.9° | 179.8° |
| O06 | C02 | C03 | C04 | 0.1° | 0.2° |
| O06 | C02 | C01 | H013 | 0.0° | 90.2° |
| O06 | C02 | C01 | H012 | 120.0° | 29.7° |
| O06 | C02 | C01 | H011 | 120.0° | 149.7° |
| O06 | C02 | C03 | H031 | 180.0° | 179.8° |
| C25 | C26 | N17 | C18 | 137.2° | 160.1° |
| C25 | C26 | N17 | C10 | 75.9° | 34.5° |
| C26 | C25 | C24 | H241 | 179.8° | 180.0° |
| C26 | N17 | C18 | C10 | 145.8° | 125.6° |
| C26 | N17 | C10 | C08 | 105.9° | 159.8° |
| C26 | N17 | C10 | C11 | 127.6° | 80.2° |
| C26 | N17 | C10 | H101 | 10.6° | 39.8° |
| C26 | N17 | C18 | H181 | 75.5° | 173.1° |
| C26 | N17 | C18 | H182 | 166.2° | 66.5° |
| N17 | C26 | C25 | H251 | 0.0° | 0.8° |
| N05 | C04 | C03 | C02 | 0.1° | 0.1° |
| N05 | C04 | N07 | C08 | 11.3° | 180.0° |
| N05 | C04 | N07 | C03 | 179.5° | 180.0° |
| N05 | C04 | C03 | H031 | 179.9° | 180.0° |
| N05 | C04 | N07 | H071 | 168.7° | 0.0° |
| O09 | C08 | C10 | N17 | 91.7° | 39.8° |
| O09 | C08 | C10 | N07 | 179.4° | 180.0° |
| O09 | C08 | N07 | C04 | 0.0° | 0.0° |
| O09 | C08 | C10 | C11 | 143.9° | 80.2° |
| O09 | C08 | C10 | H101 | 25.3° | 159.7° |
| O09 | C08 | N07 | H071 | 180.0° | 180.0° |
| C18 | N17 | C10 | C08 | 39.9° | 33.0° |
| C18 | N17 | C10 | C11 | 86.7° | 153.0° |
| C18 | N17 | C10 | H101 | 156.3° | 86.9° |
| N17 | C18 | H181 | H182 | 117.4° | 120.3° |
| N17 | C18 | C19 | H192 | 126.5° | 172.2° |
| N17 | C18 | C19 | H191 | 115.4° | 51.5° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.1° | 0.0° |
| C02 | C03 | C04 | N07 | 179.7° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C03 | C02 | C01 | H013 | 180.0° | 90.0° |
| C03 | C02 | C01 | H012 | 60.0° | 150.1° |
| C03 | C02 | C01 | H011 | 60.1° | 30.0° |
| N17 | C10 | C08 | C11 | 124.4° | 120.0° |
| N17 | C10 | C08 | H101 | 117.0° | 119.9° |
| N17 | C10 | C08 | N07 | 87.7° | 140.2° |
| N17 | C10 | C11 | H101 | 117.5° | 120.0° |
| N17 | C10 | C11 | C12 | 40.0° | 145.7° |
| N17 | C10 | C11 | C16 | 139.6° | 33.9° |
| C10 | N17 | C18 | H181 | 138.7° | 61.3° |
| C10 | N17 | C18 | H182 | 20.4° | 59.0° |
| C10 | C08 | N07 | C04 | 179.4° | 180.0° |
| C08 | C10 | C11 | H101 | 118.5° | 120.0° |
| C08 | C10 | C11 | C12 | 83.9° | 94.3° |
| C08 | C10 | C11 | C16 | 96.4° | 86.0° |
| C10 | C08 | N07 | H071 | 0.6° | 0.0° |
| C08 | N07 | C04 | H071 | 180.0° | 180.0° |
| C08 | N07 | C04 | C03 | 169.2° | 0.0° |
| N07 | C08 | C10 | C11 | 36.7° | 99.8° |
| N07 | C08 | C10 | H101 | 155.3° | 20.3° |
| N07 | C04 | C03 | H031 | 0.3° | 0.0° |
| C03 | C04 | N07 | H071 | 10.8° | 180.0° |
| C10 | C11 | C12 | C16 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C16 | C15 | 179.9° | 179.8° |
| C10 | C11 | C12 | H121 | 0.2° | 0.1° |
| C10 | C11 | C16 | H161 | 0.1° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.5° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | H101 | 157.6° | 25.7° |
| C11 | C12 | C13 | H131 | 180.0° | 179.9° |
| C12 | C11 | C16 | H161 | 179.8° | 179.7° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C16 | C15 | H161 | 180.0° | 179.8° |
| C11 | C16 | C15 | C14 | 0.2° | 0.5° |
| C16 | C11 | C10 | H101 | 22.1° | 154.0° |
| C16 | C11 | C12 | H121 | 179.9° | 179.7° |
| C11 | C16 | C15 | H151 | 179.8° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.3° |
| C16 | C15 | C14 | H151 | 180.0° | 179.7° |
| C16 | C15 | C14 | H141 | 179.9° | 179.8° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 179.9° | 180.0° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 179.7° |
| H221 | C22 | C23 | H231 | 0.2° | 0.4° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.0° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H141 | C14 | C15 | H151 | 0.1° | 0.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.0° |
| H181 | C18 | C19 | H192 | 5.6° | 52.4° |
| H181 | C18 | C19 | H191 | 123.8° | 68.3° |
| H182 | C18 | C19 | H192 | 112.7° | 68.0° |
| H182 | C18 | C19 | H191 | 5.5° | 171.4° |
| H192 | C19 | C20 | H201 | 33.3° | 46.9° |
| H192 | C19 | C20 | H202 | 152.5° | 73.0° |
| H191 | C19 | C20 | H201 | 84.9° | 167.6° |
| H191 | C19 | C20 | H202 | 34.3° | 47.8° |
| H231 | C23 | C24 | H241 | 0.1° | 0.2° |
| H241 | C24 | C25 | H251 | 0.2° | 0.1° |
