A1IUH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.56Å | |
| C03 | C02 | doub | 1.37Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| O06 | C05 | doub | 1.22Å | 1.24Å | |
| N07 | C05 | sing | 1.35Å | 1.41Å | |
| C05 | C04 | sing | 1.48Å | 1.53Å | |
| C08 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.55Å | |
| C11 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.43Å | |
| C14 | N13 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| N13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C12 | doub | 1.35Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.43Å | 1.45Å | Aromatic |
| C18 | C16 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.59Å | |
| C20 | C19 | sing | 1.54Å | 1.54Å | |
| C21 | C20 | sing | 1.52Å | 1.54Å | |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| O23 | C22 | doub | 1.21Å | 1.24Å | |
| C02 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C17 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.46Å | 1.48Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N07 | H072 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.2° | 120.0° |
| C01 | C02 | C11 | 122.3° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C03 | C04 | 121.2° | 120.0° |
| C03 | C02 | C11 | 116.5° | 120.0° |
| C02 | C03 | H031 | 119.4° | 120.0° |
| C03 | C04 | C05 | 121.1° | 120.0° |
| C03 | C04 | C08 | 119.8° | 120.0° |
| C04 | C03 | H031 | 119.4° | 120.0° |
| O06 | C05 | N07 | 118.4° | 120.0° |
| O06 | C05 | C04 | 119.0° | 120.0° |
| N07 | C05 | C04 | 122.6° | 120.0° |
| C05 | N07 | H072 | 120.0° | 120.0° |
| C05 | N07 | H071 | 120.0° | 120.0° |
| C05 | C04 | C08 | 119.1° | 120.0° |
| C04 | C08 | C09 | 122.2° | 120.0° |
| C04 | C08 | H081 | 118.9° | 120.0° |
| C08 | C09 | C10 | 121.3° | 120.0° |
| C08 | C09 | C11 | 116.0° | 120.0° |
| C09 | C08 | H081 | 118.9° | 120.0° |
| C10 | C09 | C11 | 122.6° | 120.0° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C11 | C12 | 116.7° | 120.0° |
| C09 | C11 | C02 | 124.2° | 120.0° |
| C11 | C12 | N13 | 119.5° | 125.7° |
| C11 | C12 | C16 | 133.4° | 125.7° |
| C12 | C11 | C02 | 119.0° | 120.0° |
| N13 | C14 | C15 | 123.4° | 126.0° |
| C14 | N13 | C12 | 112.6° | 109.4° |
| N13 | C14 | C17 | 105.8° | 108.0° |
| C14 | N13 | H131 | 123.7° | 125.3° |
| C15 | C14 | C17 | 130.8° | 126.0° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.4° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| N13 | C12 | C16 | 107.0° | 108.6° |
| C12 | N13 | H131 | 123.7° | 125.3° |
| C12 | C16 | C17 | 105.1° | 106.6° |
| C12 | C16 | C18 | 129.0° | 128.3° |
| C17 | C16 | C18 | 125.9° | 125.1° |
| C16 | C17 | C14 | 109.5° | 107.5° |
| C16 | C17 | C22 | 121.3° | 121.5° |
| C16 | C18 | C19 | 116.2° | 109.1° |
| C16 | C18 | H182 | 107.8° | 109.6° |
| C16 | C18 | H181 | 107.8° | 109.6° |
| C18 | C19 | C20 | 114.2° | 111.4° |
| C19 | C18 | H182 | 107.8° | 109.6° |
| C19 | C18 | H181 | 107.8° | 109.6° |
| C18 | C19 | H191 | 108.3° | 109.1° |
| C18 | C19 | H192 | 108.3° | 109.1° |
| C19 | C20 | C21 | 115.9° | 109.4° |
| C20 | C19 | H191 | 108.3° | 109.1° |
| C20 | C19 | H192 | 108.3° | 109.1° |
| C19 | C20 | H201 | 107.9° | 109.5° |
| C19 | C20 | H202 | 107.8° | 109.5° |
| C20 | C21 | C22 | 113.5° | 109.9° |
| C21 | C20 | H201 | 107.8° | 109.5° |
| C21 | C20 | H202 | 107.8° | 109.5° |
| C20 | C21 | H211 | 108.5° | 109.4° |
| C20 | C21 | H212 | 108.4° | 109.4° |
| C21 | C22 | O23 | 118.6° | 121.4° |
| C21 | C22 | C17 | 124.6° | 117.3° |
| C22 | C21 | H211 | 108.4° | 109.4° |
| C22 | C21 | H212 | 108.5° | 109.4° |
| O23 | C22 | C17 | 116.8° | 121.3° |
| C14 | C17 | C22 | 129.2° | 131.0° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.1° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.5° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H072 | N07 | H071 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C11 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C11 | C09 | 177.9° | 180.0° |
| C01 | C02 | C11 | C12 | 2.4° | 0.2° |
| 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 | 0.5° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.0° | 180.0° |
| C02 | C03 | C04 | C08 | 0.0° | 0.0° |
| C03 | C02 | C11 | C09 | 2.3° | 0.1° |
| C03 | C02 | C11 | C12 | 177.8° | 179.7° |
| C03 | C02 | C01 | H013 | 90.1° | 90.0° |
| C03 | C02 | C01 | H012 | 149.9° | 30.0° |
| C03 | C02 | C01 | H011 | 29.9° | 150.0° |
| C03 | C04 | C05 | O06 | 1.2° | 0.1° |
| C03 | C04 | C05 | N07 | 179.9° | 180.0° |
| C03 | C04 | C05 | C08 | 179.0° | 180.0° |
| C03 | C04 | C08 | C09 | 0.8° | 0.0° |
| C04 | C03 | C02 | C11 | 0.7° | 0.0° |
| C03 | C04 | C08 | H081 | 179.2° | 179.9° |
| O06 | C05 | N07 | C04 | 178.9° | 179.9° |
| O06 | C05 | C04 | C08 | 177.8° | 180.0° |
| O06 | C05 | N07 | H072 | 0.0° | 180.0° |
| O06 | C05 | N07 | H071 | 180.0° | 0.0° |
| N07 | C05 | C04 | C08 | 1.1° | 0.0° |
| C05 | N07 | H072 | H071 | 180.0° | 180.0° |
| C05 | C04 | C08 | C09 | 178.2° | 180.0° |
| C05 | C04 | C03 | H031 | 1.0° | 0.0° |
| C05 | C04 | C08 | H081 | 1.8° | 0.1° |
| C04 | C05 | N07 | H072 | 178.9° | 0.1° |
| C04 | C05 | N07 | H071 | 1.0° | 180.0° |
| C04 | C08 | C09 | H081 | 180.0° | 179.9° |
| C04 | C08 | C09 | C10 | 179.0° | 179.7° |
| C04 | C08 | C09 | C11 | 2.2° | 0.0° |
| C08 | C04 | C03 | H031 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 176.6° | 179.7° |
| C08 | C09 | C11 | C12 | 178.6° | 179.7° |
| C08 | C09 | C11 | C02 | 3.0° | 0.1° |
| C08 | C09 | C10 | H103 | 88.3° | 90.2° |
| C08 | C09 | C10 | H101 | 151.6° | 29.7° |
| C08 | C09 | C10 | H102 | 31.7° | 149.7° |
| C10 | C09 | C11 | C12 | 4.6° | 0.0° |
| C10 | C09 | C11 | C02 | 179.8° | 179.8° |
| C09 | C10 | H103 | H101 | 120.0° | 120.0° |
| C09 | C10 | H103 | H102 | 120.0° | 120.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C10 | C09 | C08 | H081 | 1.0° | 0.2° |
| C09 | C11 | C12 | C02 | 175.8° | 179.8° |
| C09 | C11 | C12 | N13 | 68.9° | 90.0° |
| C09 | C11 | C12 | C16 | 115.0° | 89.9° |
| C11 | C09 | C10 | H103 | 88.3° | 90.1° |
| C11 | C09 | C10 | H101 | 31.7° | 150.0° |
| C11 | C09 | C10 | H102 | 151.7° | 29.9° |
| C11 | C09 | C08 | H081 | 177.8° | 179.9° |
| C11 | C12 | N13 | C14 | 178.8° | 179.7° |
| C11 | C12 | N13 | C16 | 177.1° | 180.0° |
| C11 | C12 | C16 | C17 | 178.2° | 179.1° |
| C11 | C12 | C16 | C18 | 3.8° | 2.1° |
| C11 | C12 | N13 | H131 | 1.2° | 0.4° |
| N13 | C14 | C15 | C17 | 179.4° | 179.9° |
| C14 | N13 | C12 | H131 | 180.0° | 180.0° |
| C14 | N13 | C12 | C16 | 1.8° | 0.3° |
| N13 | C14 | C17 | C16 | 0.2° | 0.9° |
| N13 | C14 | C17 | C22 | 179.5° | 178.1° |
| N13 | C14 | C15 | H153 | 89.7° | 90.1° |
| N13 | C14 | C15 | H152 | 150.2° | 149.9° |
| N13 | C14 | C15 | H151 | 30.3° | 29.9° |
| C15 | C14 | N13 | C12 | 178.5° | 179.7° |
| C15 | C14 | C17 | C16 | 179.7° | 179.2° |
| C15 | C14 | C17 | C22 | 0.0° | 1.9° |
| C14 | C15 | H153 | H152 | 120.0° | 120.0° |
| C14 | C15 | H153 | H151 | 120.0° | 120.0° |
| C14 | C15 | H152 | H151 | 120.0° | 120.0° |
| C15 | C14 | N13 | H131 | 1.4° | 0.3° |
| N13 | C12 | C16 | C17 | 1.8° | 0.9° |
| N13 | C12 | C16 | C18 | 179.8° | 177.9° |
| N13 | C12 | C11 | C02 | 106.9° | 89.8° |
| C12 | N13 | C14 | C17 | 1.0° | 0.4° |
| C12 | C16 | C17 | C18 | 178.1° | 178.8° |
| C12 | C16 | C18 | C19 | 126.2° | 150.8° |
| C16 | C12 | C11 | C02 | 69.2° | 90.2° |
| C12 | C16 | C17 | C14 | 1.2° | 1.1° |
| C12 | C16 | C17 | C22 | 178.5° | 178.0° |
| C12 | C16 | C18 | H182 | 112.8° | 30.9° |
| C12 | C16 | C18 | H181 | 5.2° | 89.2° |
| C16 | C12 | N13 | H131 | 178.2° | 179.6° |
| C17 | C16 | C18 | C19 | 56.2° | 27.7° |
| C16 | C17 | C22 | C21 | 3.5° | 42.5° |
| C16 | C17 | C22 | O23 | 176.9° | 137.5° |
| C16 | C17 | C14 | C22 | 179.7° | 179.0° |
| C17 | C16 | C18 | H182 | 64.8° | 147.6° |
| C17 | C16 | C18 | H181 | 177.2° | 92.3° |
| C16 | C18 | C19 | H182 | 121.0° | 119.9° |
| C16 | C18 | C19 | H181 | 121.0° | 119.9° |
| C16 | C18 | C19 | C20 | 65.7° | 91.2° |
| C18 | C16 | C17 | C14 | 179.3° | 177.7° |
| C18 | C16 | C17 | C22 | 0.4° | 3.2° |
| C16 | C18 | H182 | H181 | 117.0° | 120.2° |
| C16 | C18 | C19 | H191 | 173.6° | 29.3° |
| C16 | C18 | C19 | H192 | 55.0° | 148.4° |
| C18 | C19 | C20 | H191 | 120.7° | 120.4° |
| C18 | C19 | C20 | H192 | 120.7° | 120.5° |
| C18 | C19 | C20 | C21 | 3.9° | 60.9° |
| C19 | C18 | H182 | H181 | 117.0° | 120.2° |
| C18 | C19 | H191 | H192 | 117.8° | 119.1° |
| C18 | C19 | C20 | H201 | 124.8° | 179.1° |
| C18 | C19 | C20 | H202 | 117.0° | 59.1° |
| C19 | C20 | C21 | H201 | 120.9° | 120.0° |
| C19 | C20 | C21 | H202 | 120.9° | 120.0° |
| C19 | C20 | C21 | C22 | 74.2° | 32.6° |
| C20 | C19 | C18 | H182 | 55.2° | 148.9° |
| C20 | C19 | C18 | H181 | 173.3° | 28.8° |
| C20 | C19 | H191 | H192 | 117.8° | 119.1° |
| C19 | C20 | H201 | H202 | 117.1° | 120.0° |
| C19 | C20 | C21 | H211 | 46.4° | 152.7° |
| C19 | C20 | C21 | H212 | 165.2° | 87.5° |
| C20 | C21 | C22 | H211 | 120.6° | 120.1° |
| C20 | C21 | C22 | H212 | 120.6° | 120.1° |
| C20 | C21 | C22 | O23 | 117.2° | 91.7° |
| C20 | C21 | C22 | C17 | 63.2° | 88.3° |
| C21 | C20 | C19 | H191 | 116.8° | 59.6° |
| C21 | C20 | C19 | H192 | 124.6° | 178.7° |
| C21 | C20 | H201 | H202 | 117.1° | 120.1° |
| C20 | C21 | H211 | H212 | 118.1° | 119.8° |
| C21 | C22 | O23 | C17 | 179.6° | 180.0° |
| C21 | C22 | C17 | C14 | 176.2° | 136.4° |
| C22 | C21 | C20 | H201 | 164.9° | 87.4° |
| C22 | C21 | C20 | H202 | 46.7° | 152.6° |
| C22 | C21 | H211 | H212 | 118.2° | 119.8° |
| O23 | C22 | C17 | C14 | 3.4° | 43.6° |
| O23 | C22 | C21 | H211 | 122.2° | 28.4° |
| O23 | C22 | C21 | H212 | 3.4° | 148.2° |
| C11 | C02 | C01 | H013 | 90.1° | 90.0° |
| C11 | C02 | C01 | H012 | 29.9° | 150.0° |
| C11 | C02 | C01 | H011 | 149.9° | 30.0° |
| C11 | C02 | C03 | H031 | 179.3° | 180.0° |
| C17 | C14 | C15 | H153 | 89.7° | 90.0° |
| C17 | C14 | C15 | H152 | 30.3° | 30.0° |
| C17 | C14 | C15 | H151 | 150.3° | 150.0° |
| C17 | C14 | N13 | H131 | 179.0° | 179.7° |
| C17 | C22 | C21 | H211 | 57.4° | 151.6° |
| C17 | C22 | C21 | H212 | 176.2° | 31.8° |
| H182 | C18 | C19 | H191 | 65.5° | 90.6° |
| H182 | C18 | C19 | H192 | 175.9° | 28.5° |
| H181 | C18 | C19 | H191 | 52.6° | 149.2° |
| H181 | C18 | C19 | H192 | 66.0° | 91.7° |
| H191 | C19 | C20 | H201 | 4.1° | 60.4° |
| H191 | C19 | C20 | H202 | 122.3° | 179.6° |
| H192 | C19 | C20 | H201 | 114.5° | 58.6° |
| H192 | C19 | C20 | H202 | 3.7° | 61.3° |
| H201 | C20 | C21 | H211 | 74.5° | 32.7° |
| H201 | C20 | C21 | H212 | 44.3° | 152.5° |
| H202 | C20 | C21 | H211 | 167.3° | 87.3° |
| H202 | C20 | C21 | H212 | 73.9° | 32.5° |
| H153 | C15 | H152 | H151 | 120.0° | 120.0° |
| H103 | C10 | H101 | H102 | 120.0° | 120.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
