A1AMI
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 | 1.52Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C06 | N05 | sing | 1.39Å | 1.44Å | |
| N07 | C06 | doub | 1.33Å | 1.35Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.34Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N09 | sing | 1.34Å | 1.36Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.36Å | |
| C12 | N11 | sing | 1.47Å | 1.34Å | |
| C13 | C12 | sing | 1.54Å | 1.39Å | |
| C14 | C13 | sing | 1.51Å | 1.44Å | |
| N05 | C04 | sing | 1.47Å | 1.45Å | |
| C15 | C04 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| S21 | C19 | sing | 1.77Å | 1.71Å | |
| O22 | S21 | doub | 1.42Å | 1.45Å | |
| C23 | S21 | sing | 1.82Å | 1.65Å | |
| C24 | C23 | sing | 1.54Å | 1.53Å | |
| O25 | C24 | sing | 1.42Å | 1.54Å | |
| C06 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | O25 | sing | 1.35Å | 1.55Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | 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 | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.2° | 109.5° |
| C01 | C02 | C04 | 112.0° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.1° | 109.4° |
| C03 | C02 | C04 | 111.7° | 109.5° |
| C03 | C02 | H021 | 107.3° | 109.4° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C04 | N05 | 109.4° | 109.5° |
| C02 | C04 | C15 | 114.2° | 109.5° |
| C04 | C02 | H021 | 107.2° | 109.5° |
| C02 | C04 | H041 | 108.4° | 109.5° |
| N05 | C06 | N07 | 122.6° | 120.6° |
| C06 | N05 | C04 | 120.8° | 120.0° |
| N05 | C06 | C14 | 119.5° | 120.5° |
| C06 | N05 | H051 | 106.5° | 120.1° |
| C06 | N07 | C08 | 121.1° | 120.5° |
| N07 | C06 | C14 | 117.9° | 118.8° |
| N07 | C08 | N09 | 123.0° | 122.2° |
| N07 | C08 | H081 | 118.5° | 118.9° |
| C08 | N09 | C10 | 117.7° | 121.1° |
| N09 | C08 | H081 | 118.5° | 118.9° |
| N09 | C10 | N11 | 129.5° | 130.1° |
| N09 | C10 | C14 | 122.4° | 118.1° |
| C10 | N11 | C12 | 110.2° | 110.3° |
| N11 | C10 | C14 | 108.1° | 111.8° |
| C10 | N11 | H111 | 109.3° | 124.8° |
| N11 | C12 | C13 | 109.3° | 105.1° |
| C12 | N11 | H111 | 109.3° | 124.9° |
| N11 | C12 | H2 | 109.5° | 110.5° |
| N11 | C12 | H121 | 109.5° | 110.1° |
| C12 | C13 | C14 | 104.9° | 104.3° |
| C12 | C13 | H1 | 110.6° | 110.4° |
| C12 | C13 | H131 | 110.6° | 110.5° |
| C13 | C12 | H2 | 109.5° | 110.4° |
| C13 | C12 | H121 | 109.5° | 110.3° |
| C13 | C14 | C06 | 134.6° | 132.2° |
| C13 | C14 | C10 | 107.5° | 108.6° |
| C14 | C13 | H1 | 110.6° | 110.6° |
| C14 | C13 | H131 | 110.6° | 110.4° |
| N05 | C04 | C15 | 106.9° | 109.4° |
| N05 | C04 | H041 | 109.4° | 109.5° |
| C04 | N05 | H051 | 106.6° | 120.0° |
| C04 | C15 | C16 | 117.7° | 120.2° |
| C04 | C15 | C20 | 122.2° | 120.1° |
| C15 | C04 | H041 | 108.4° | 109.5° |
| C15 | C16 | C17 | 118.5° | 120.1° |
| C16 | C15 | C20 | 120.1° | 119.7° |
| C15 | C16 | H161 | 120.7° | 119.9° |
| C16 | C17 | C18 | 120.2° | 120.6° |
| C16 | C17 | H171 | 119.9° | 119.7° |
| C17 | C16 | H161 | 120.7° | 120.0° |
| C17 | C18 | C19 | 124.6° | 118.9° |
| C17 | C18 | O25 | 114.8° | 117.3° |
| C18 | C17 | H171 | 119.9° | 119.7° |
| C18 | C19 | C20 | 113.9° | 120.4° |
| C18 | C19 | S21 | 123.2° | 120.9° |
| C19 | C18 | O25 | 120.5° | 123.8° |
| C20 | C19 | S21 | 122.7° | 118.8° |
| C19 | C20 | C15 | 122.6° | 120.4° |
| C19 | C20 | H201 | 118.7° | 119.8° |
| C19 | S21 | O22 | 104.0° | 103.0° |
| C19 | S21 | C23 | 109.7° | 101.9° |
| O22 | S21 | C23 | 95.6° | 109.5° |
| S21 | C23 | C24 | 115.7° | 107.2° |
| S21 | C23 | H231 | 107.9° | 109.9° |
| S21 | C23 | H232 | 107.9° | 109.9° |
| C23 | C24 | O25 | 114.8° | 108.9° |
| C23 | C24 | H242 | 108.1° | 109.5° |
| C23 | C24 | H241 | 108.1° | 109.6° |
| C24 | C23 | H231 | 107.9° | 109.9° |
| C24 | C23 | H232 | 107.9° | 109.9° |
| C24 | O25 | C18 | 113.5° | 121.9° |
| O25 | C24 | H242 | 108.1° | 109.6° |
| O25 | C24 | H241 | 108.1° | 109.7° |
| C06 | C14 | C10 | 117.8° | 119.2° |
| C15 | C20 | H201 | 118.7° | 119.8° |
| H1 | C13 | H131 | 109.5° | 110.4° |
| H242 | C24 | H241 | 109.5° | 109.6° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H2 | C12 | H121 | 109.5° | 110.3° |
| H231 | C23 | H232 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 125.9° | 120.0° |
| C01 | C02 | C03 | H021 | 116.9° | 119.9° |
| C01 | C02 | C04 | H021 | 117.3° | 120.0° |
| C01 | C02 | C04 | N05 | 51.1° | 180.0° |
| C01 | C02 | C04 | C15 | 170.9° | 60.1° |
| 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 | 180.0° | 60.0° |
| C01 | C02 | C03 | H033 | 60.0° | 180.0° |
| C01 | C02 | C03 | H032 | 60.0° | 59.9° |
| C01 | C02 | C04 | H041 | 68.1° | 60.0° |
| C03 | C02 | C04 | H021 | 117.3° | 120.0° |
| C03 | C02 | C04 | N05 | 176.6° | 60.0° |
| C03 | C02 | C04 | C15 | 63.6° | 179.9° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.1° |
| C03 | C02 | C04 | H041 | 57.3° | 60.0° |
| C02 | C04 | N05 | C06 | 134.1° | 85.0° |
| C02 | C04 | N05 | C15 | 124.2° | 120.0° |
| C02 | C04 | N05 | H041 | 118.6° | 120.0° |
| C02 | C04 | C15 | H041 | 120.9° | 120.1° |
| C02 | C04 | C15 | C16 | 102.3° | 80.3° |
| C02 | C04 | C15 | C20 | 75.1° | 100.0° |
| C04 | C02 | C01 | H013 | 54.3° | 180.0° |
| C04 | C02 | C01 | H012 | 174.3° | 60.0° |
| C04 | C02 | C01 | H011 | 65.7° | 60.0° |
| C04 | C02 | C03 | H031 | 54.1° | 60.0° |
| C04 | C02 | C03 | H033 | 65.9° | 60.0° |
| C04 | C02 | C03 | H032 | 174.1° | 179.9° |
| C02 | C04 | N05 | H051 | 12.5° | 95.0° |
| N05 | C06 | N07 | C14 | 178.1° | 180.0° |
| N05 | C06 | N07 | C08 | 177.3° | 179.9° |
| N05 | C06 | C14 | C13 | 2.0° | 0.2° |
| C06 | N05 | C04 | H051 | 121.6° | 180.0° |
| C06 | N05 | C04 | C15 | 101.7° | 155.0° |
| N05 | C06 | C14 | C10 | 176.9° | 180.0° |
| C06 | N05 | C04 | H041 | 15.5° | 35.0° |
| C06 | N07 | C08 | N09 | 0.1° | 0.1° |
| N07 | C06 | C14 | C13 | 179.9° | 179.8° |
| N07 | C06 | N05 | C04 | 11.5° | 0.0° |
| N07 | C06 | C14 | C10 | 1.3° | 0.1° |
| N07 | C06 | N05 | H051 | 110.1° | 180.0° |
| C06 | N07 | C08 | H081 | 179.9° | 180.0° |
| N07 | C08 | N09 | H081 | 180.0° | 179.9° |
| N07 | C08 | N09 | C10 | 0.1° | 0.0° |
| C08 | N07 | C06 | C14 | 0.8° | 0.1° |
| C08 | N09 | C10 | N11 | 179.3° | 179.7° |
| C08 | N09 | C10 | C14 | 0.4° | 0.0° |
| N09 | C10 | N11 | C14 | 179.0° | 179.7° |
| N09 | C10 | N11 | C12 | 179.8° | 180.0° |
| N09 | C10 | C14 | C13 | 179.7° | 179.8° |
| N09 | C10 | C14 | C06 | 1.1° | 0.0° |
| C10 | N09 | C08 | H081 | 179.9° | 180.0° |
| N09 | C10 | N11 | H111 | 60.1° | 0.0° |
| C10 | N11 | C12 | H111 | 120.1° | 180.0° |
| C10 | N11 | C12 | C13 | 0.6° | 0.0° |
| N11 | C10 | C14 | C13 | 0.7° | 0.4° |
| N11 | C10 | C14 | C06 | 179.8° | 179.7° |
| C10 | N11 | C12 | H2 | 119.4° | 119.1° |
| C10 | N11 | C12 | H121 | 120.6° | 118.8° |
| N11 | C12 | C13 | H2 | 120.0° | 119.2° |
| N11 | C12 | C13 | H121 | 120.0° | 118.6° |
| N11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C12 | N11 | C10 | C14 | 0.8° | 0.2° |
| N11 | C12 | C13 | H1 | 119.5° | 118.7° |
| N11 | C12 | C13 | H131 | 119.1° | 118.8° |
| N11 | C12 | H2 | H121 | 120.1° | 122.0° |
| C12 | C13 | C14 | H1 | 119.3° | 118.8° |
| C12 | C13 | C14 | H131 | 119.3° | 118.7° |
| C12 | C13 | C14 | C06 | 179.3° | 179.8° |
| C12 | C13 | C14 | C10 | 0.3° | 0.4° |
| C12 | C13 | H1 | H131 | 122.1° | 122.5° |
| C13 | C12 | N11 | H111 | 120.7° | 180.0° |
| C13 | C12 | H2 | H121 | 120.0° | 122.2° |
| C13 | C14 | C06 | C10 | 178.8° | 179.8° |
| C14 | C13 | H1 | H131 | 122.1° | 122.5° |
| C14 | C13 | C12 | H2 | 119.8° | 119.0° |
| C14 | C13 | C12 | H121 | 120.2° | 118.9° |
| N05 | C04 | C15 | H041 | 117.8° | 119.9° |
| N05 | C04 | C15 | C16 | 136.5° | 39.7° |
| C04 | N05 | C06 | C14 | 170.4° | 180.0° |
| N05 | C04 | C15 | C20 | 46.2° | 140.0° |
| N05 | C04 | C02 | H021 | 66.2° | 60.0° |
| C04 | C15 | C16 | C20 | 177.4° | 179.7° |
| C04 | C15 | C16 | C17 | 178.8° | 179.6° |
| C04 | C15 | C20 | C19 | 178.2° | 180.0° |
| C04 | C15 | C20 | H201 | 1.8° | 0.1° |
| C15 | C04 | C02 | H021 | 53.7° | 59.9° |
| C15 | C04 | N05 | H051 | 136.7° | 25.0° |
| C04 | C15 | C16 | H161 | 1.2° | 0.2° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.2° |
| C16 | C15 | C20 | C19 | 0.9° | 0.2° |
| C15 | C16 | C17 | H171 | 179.9° | 179.8° |
| C16 | C15 | C20 | H201 | 179.1° | 179.8° |
| C16 | C15 | C04 | H041 | 18.6° | 159.7° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.7° | 0.6° |
| C17 | C16 | C15 | C20 | 1.4° | 0.6° |
| C16 | C17 | C18 | O25 | 178.6° | 179.1° |
| C17 | C18 | C19 | O25 | 176.8° | 179.7° |
| C17 | C18 | C19 | C20 | 2.2° | 1.1° |
| C17 | C18 | C19 | S21 | 176.3° | 178.4° |
| C17 | C18 | O25 | C24 | 153.3° | 157.2° |
| C18 | C17 | C16 | H161 | 179.8° | 179.9° |
| C18 | C19 | C20 | S21 | 174.2° | 179.5° |
| C18 | C19 | S21 | O22 | 92.3° | 127.6° |
| C18 | C19 | S21 | C23 | 9.1° | 14.1° |
| C19 | C18 | O25 | C24 | 23.7° | 23.1° |
| C18 | C19 | C20 | C15 | 0.8° | 0.6° |
| C19 | C18 | C17 | H171 | 178.2° | 179.4° |
| C18 | C19 | C20 | H201 | 179.2° | 179.3° |
| C20 | C19 | S21 | O22 | 81.4° | 52.9° |
| C20 | C19 | S21 | C23 | 177.3° | 166.4° |
| C19 | C20 | C15 | H201 | 180.0° | 180.0° |
| C20 | C19 | C18 | O25 | 178.9° | 178.7° |
| C19 | S21 | O22 | C23 | 111.9° | 107.9° |
| C19 | S21 | C23 | C24 | 19.6° | 44.1° |
| S21 | C19 | C20 | C15 | 175.0° | 178.8° |
| S21 | C19 | C18 | O25 | 6.9° | 1.9° |
| S21 | C19 | C20 | H201 | 5.0° | 1.2° |
| C19 | S21 | C23 | H231 | 140.5° | 75.3° |
| C19 | S21 | C23 | H232 | 101.3° | 163.5° |
| O22 | S21 | C23 | C24 | 126.7° | 152.7° |
| O22 | S21 | C23 | H231 | 112.4° | 33.3° |
| O22 | S21 | C23 | H232 | 5.8° | 87.9° |
| S21 | C23 | C24 | H231 | 120.9° | 119.4° |
| S21 | C23 | C24 | H232 | 120.9° | 119.4° |
| S21 | C23 | C24 | O25 | 51.5° | 66.7° |
| S21 | C23 | C24 | H242 | 69.3° | 53.1° |
| S21 | C23 | C24 | H241 | 172.3° | 173.3° |
| S21 | C23 | H231 | H232 | 117.2° | 121.2° |
| C23 | C24 | O25 | H242 | 120.8° | 119.8° |
| C23 | C24 | O25 | H241 | 120.8° | 119.9° |
| C23 | C24 | O25 | C18 | 53.7° | 58.6° |
| C23 | C24 | H242 | H241 | 117.6° | 120.2° |
| C24 | C23 | H231 | H232 | 117.2° | 121.1° |
| O25 | C24 | H242 | H241 | 117.6° | 120.4° |
| O25 | C24 | C23 | H231 | 172.4° | 52.7° |
| O25 | C24 | C23 | H232 | 69.4° | 173.9° |
| C06 | C14 | C13 | H1 | 60.0° | 61.5° |
| C06 | C14 | C13 | H131 | 61.5° | 61.1° |
| C14 | C06 | N05 | H051 | 68.0° | 0.0° |
| C10 | C14 | C13 | H1 | 119.0° | 118.4° |
| C10 | C14 | C13 | H131 | 119.6° | 119.0° |
| C14 | C10 | N11 | H111 | 120.9° | 179.8° |
| C20 | C15 | C04 | H041 | 164.0° | 20.1° |
| C20 | C15 | C16 | H161 | 178.6° | 179.5° |
| O25 | C18 | C17 | H171 | 1.3° | 0.9° |
| C18 | O25 | C24 | H242 | 67.1° | 61.2° |
| C18 | O25 | C24 | H241 | 174.5° | 178.5° |
| H1 | C13 | C12 | H2 | 0.5° | 122.1° |
| H1 | C13 | C12 | H121 | 120.6° | 0.0° |
| H131 | C13 | C12 | H2 | 120.9° | 0.4° |
| H131 | C13 | C12 | H121 | 0.9° | 122.5° |
| H171 | C17 | C16 | H161 | 0.2° | 0.1° |
| H242 | C24 | C23 | H231 | 51.7° | 172.5° |
| H242 | C24 | C23 | H232 | 169.8° | 66.3° |
| H241 | C24 | C23 | H231 | 66.8° | 67.3° |
| H241 | C24 | C23 | H232 | 51.4° | 53.9° |
| H013 | C01 | H012 | H011 | 119.9° | 120.0° |
| H013 | C01 | C02 | H021 | 63.0° | 59.9° |
| H012 | C01 | C02 | H021 | 57.0° | 60.0° |
| H011 | C01 | C02 | H021 | 177.0° | 180.0° |
| H021 | C02 | C03 | H031 | 63.1° | 180.0° |
| H021 | C02 | C03 | H033 | 176.9° | 60.1° |
| H021 | C02 | C03 | H032 | 56.9° | 60.0° |
| H021 | C02 | C04 | H041 | 174.6° | NaN° |
| H031 | C03 | H033 | H032 | 120.0° | 120.0° |
| H041 | C04 | N05 | H051 | 106.1° | 145.0° |
| H111 | N11 | C12 | H2 | 0.7° | 60.9° |
| H111 | N11 | C12 | H121 | 119.3° | 61.2° |
