A1C2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.46Å | 1.46Å | |
| N05 | C06 | sing | 1.34Å | 1.54Å | |
| N05 | C20 | sing | 1.32Å | 1.66Å | |
| C06 | O07 | doub | 1.22Å | 1.18Å | |
| C06 | S08 | sing | 1.77Å | 1.67Å | |
| S08 | C09 | sing | 1.77Å | 1.63Å | |
| C09 | C10 | doub | 1.36Å | 1.53Å | |
| C09 | C20 | sing | 1.47Å | 1.57Å | |
| C10 | C11 | sing | 1.47Å | 1.53Å | |
| C11 | C12 | doub | 1.40Å | 1.53Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.32Å | Aromatic |
| C13 | CL14 | sing | 1.74Å | 1.79Å | |
| C13 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.40Å | |
| C15 | C17 | sing | 1.39Å | 1.32Å | Aromatic |
| C17 | CL18 | sing | 1.74Å | 1.78Å | |
| C17 | C19 | doub | 1.38Å | 1.52Å | Aromatic |
| C20 | O21 | doub | 1.22Å | 1.19Å | |
| C10 | H101 | 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 | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.6° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.4° | 109.5° |
| C01 | C02 | H022 | 109.4° | 109.4° |
| C02 | C03 | C04 | 111.0° | 109.5° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| C03 | C02 | H022 | 109.4° | 109.5° |
| C02 | C03 | H032 | 109.1° | 109.5° |
| C02 | C03 | H031 | 109.1° | 109.5° |
| C03 | C04 | N05 | 109.0° | 109.5° |
| C04 | C03 | H032 | 109.1° | 109.5° |
| C04 | C03 | H031 | 109.1° | 109.4° |
| C03 | C04 | H042 | 109.6° | 109.4° |
| C03 | C04 | H041 | 109.6° | 109.4° |
| C04 | N05 | C06 | 126.3° | 120.2° |
| C04 | N05 | C20 | 125.8° | 120.3° |
| N05 | C04 | H042 | 109.6° | 109.5° |
| N05 | C04 | H041 | 109.6° | 109.5° |
| C06 | N05 | C20 | 107.9° | 119.5° |
| N05 | C06 | O07 | 125.0° | 126.6° |
| N05 | C06 | S08 | 109.1° | 106.9° |
| N05 | C20 | C09 | 108.5° | 115.0° |
| N05 | C20 | O21 | 126.3° | 122.5° |
| O07 | C06 | S08 | 125.8° | 126.5° |
| C06 | S08 | C09 | 106.0° | 94.5° |
| S08 | C09 | C10 | 130.0° | 128.0° |
| S08 | C09 | C20 | 108.5° | 104.1° |
| C10 | C09 | C20 | 121.5° | 127.9° |
| C09 | C10 | C11 | 122.2° | 120.0° |
| C09 | C10 | H101 | 118.9° | 120.0° |
| C09 | C20 | O21 | 125.2° | 122.5° |
| C10 | C11 | C12 | 123.8° | 120.1° |
| C10 | C11 | C19 | 115.9° | 120.1° |
| C11 | C10 | H101 | 118.9° | 120.0° |
| C12 | C11 | C19 | 120.1° | 119.8° |
| C11 | C12 | C13 | 119.4° | 119.9° |
| C11 | C12 | H121 | 120.4° | 120.0° |
| C11 | C19 | C17 | 120.5° | 119.9° |
| C11 | C19 | H191 | 119.7° | 120.1° |
| C12 | C13 | CL14 | 120.5° | 119.9° |
| C12 | C13 | C15 | 120.1° | 120.1° |
| C13 | C12 | H121 | 120.3° | 120.1° |
| CL14 | C13 | C15 | 119.5° | 119.9° |
| C13 | C15 | O16 | 120.5° | 119.9° |
| C13 | C15 | C17 | 120.4° | 120.2° |
| O16 | C15 | C17 | 119.1° | 119.9° |
| C15 | O16 | H161 | 109.5° | 114.0° |
| C15 | C17 | CL18 | 120.9° | 120.0° |
| C15 | C17 | C19 | 119.5° | 120.1° |
| CL18 | C17 | C19 | 119.6° | 119.9° |
| C17 | C19 | H191 | 119.8° | 120.1° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.0° | 120.1° |
| C01 | C02 | C03 | H022 | 120.0° | 119.9° |
| C01 | C02 | C03 | C04 | 70.4° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 49.8° | 59.9° |
| C01 | C02 | C03 | H031 | 169.3° | 60.1° |
| C02 | C03 | C04 | H032 | 120.2° | 120.1° |
| C02 | C03 | C04 | H031 | 120.2° | 119.9° |
| C02 | C03 | C04 | N05 | 164.2° | 180.0° |
| C03 | C02 | C01 | H013 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 59.9° |
| C03 | C02 | H021 | H022 | 119.9° | 120.0° |
| C02 | C03 | H032 | H031 | 119.3° | 120.0° |
| C02 | C03 | C04 | H042 | 44.3° | 59.9° |
| C02 | C03 | C04 | H041 | 75.9° | 60.1° |
| C03 | C04 | N05 | H042 | 119.9° | 120.0° |
| C03 | C04 | N05 | H041 | 119.9° | 119.9° |
| C03 | C04 | N05 | C06 | 138.7° | 90.0° |
| C03 | C04 | N05 | C20 | 41.7° | 89.9° |
| C04 | C03 | C02 | H021 | 169.6° | 60.0° |
| C04 | C03 | C02 | H022 | 49.6° | 60.0° |
| C04 | C03 | H032 | H031 | 119.3° | 120.0° |
| C03 | C04 | H042 | H041 | 120.2° | 119.9° |
| C04 | N05 | C06 | C20 | 179.7° | 180.0° |
| C04 | N05 | C06 | O07 | 0.4° | 0.2° |
| C04 | N05 | C06 | S08 | 179.9° | 179.9° |
| C04 | N05 | C20 | C09 | 179.3° | 179.7° |
| C04 | N05 | C20 | O21 | 0.3° | 0.0° |
| N05 | C04 | C03 | H032 | 75.6° | 60.0° |
| N05 | C04 | C03 | H031 | 43.9° | 60.0° |
| N05 | C04 | H042 | H041 | 120.2° | 120.0° |
| N05 | C06 | O07 | S08 | 179.7° | 180.0° |
| N05 | C06 | S08 | C09 | 0.7° | 0.1° |
| C06 | N05 | C20 | C09 | 0.4° | 0.2° |
| C06 | N05 | C20 | O21 | 179.5° | 180.0° |
| C06 | N05 | C04 | H042 | 18.8° | 30.0° |
| C06 | N05 | C04 | H041 | 101.4° | 150.0° |
| C20 | N05 | C06 | O07 | 179.9° | 179.9° |
| C20 | N05 | C06 | S08 | 0.2° | 0.1° |
| N05 | C20 | C09 | S08 | 0.8° | 0.2° |
| N05 | C20 | C09 | C10 | 178.2° | 179.8° |
| N05 | C20 | C09 | O21 | 179.1° | 179.8° |
| C20 | N05 | C04 | H042 | 161.6° | 150.0° |
| C20 | N05 | C04 | H041 | 78.2° | 30.0° |
| O07 | C06 | S08 | C09 | 179.6° | 180.0° |
| C06 | S08 | C09 | C10 | 178.0° | 179.9° |
| C06 | S08 | C09 | C20 | 0.9° | 0.2° |
| S08 | C09 | C10 | C20 | 176.7° | 179.9° |
| S08 | C09 | C10 | C11 | 29.7° | 7.5° |
| S08 | C09 | C20 | O21 | 179.9° | 180.0° |
| S08 | C09 | C10 | H101 | 150.3° | 172.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 38.3° | 21.5° |
| C09 | C10 | C11 | C19 | 145.4° | 158.6° |
| C10 | C09 | C20 | O21 | 2.7° | 0.1° |
| C20 | C09 | C10 | C11 | 153.6° | 172.5° |
| C20 | C09 | C10 | H101 | 26.4° | 7.4° |
| C10 | C11 | C12 | C19 | 176.2° | 179.9° |
| C10 | C11 | C12 | C13 | 177.8° | 180.0° |
| C10 | C11 | C19 | C17 | 178.2° | 179.7° |
| C10 | C11 | C12 | H121 | 2.2° | 0.1° |
| C10 | C11 | C19 | H191 | 1.8° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | CL14 | 179.4° | 180.0° |
| C11 | C12 | C13 | C15 | 1.0° | 0.3° |
| C12 | C11 | C19 | C17 | 1.7° | 0.2° |
| C12 | C11 | C10 | H101 | 141.7° | 158.3° |
| C12 | C11 | C19 | H191 | 178.3° | 180.0° |
| C19 | C11 | C12 | C13 | 1.6° | 0.1° |
| C11 | C19 | C17 | C15 | 1.3° | 0.3° |
| C11 | C19 | C17 | CL18 | 179.2° | 179.8° |
| C11 | C19 | C17 | H191 | 180.0° | 179.8° |
| C19 | C11 | C10 | H101 | 34.7° | 21.6° |
| C19 | C11 | C12 | H121 | 178.4° | 180.0° |
| C12 | C13 | CL14 | C15 | 179.6° | 179.7° |
| C12 | C13 | C15 | O16 | 179.9° | 179.7° |
| C12 | C13 | C15 | C17 | 0.6° | 0.2° |
| CL14 | C13 | C15 | O16 | 0.4° | 0.0° |
| CL14 | C13 | C15 | C17 | 179.8° | 180.0° |
| CL14 | C13 | C12 | H121 | 0.6° | 0.1° |
| C13 | C15 | O16 | C17 | 179.4° | 179.9° |
| C13 | C15 | C17 | CL18 | 179.9° | 180.0° |
| C13 | C15 | C17 | C19 | 0.6° | 0.1° |
| C15 | C13 | C12 | H121 | 179.0° | 179.8° |
| C13 | C15 | O16 | H161 | 180.0° | 89.9° |
| O16 | C15 | C17 | CL18 | 0.5° | 0.1° |
| O16 | C15 | C17 | C19 | 180.0° | 180.0° |
| C15 | C17 | CL18 | C19 | 179.5° | 179.9° |
| C15 | C17 | C19 | H191 | 178.7° | 180.0° |
| C17 | C15 | O16 | H161 | 0.6° | 90.0° |
| CL18 | C17 | C19 | H191 | 0.8° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 60.0° | 59.9° |
| H013 | C01 | C02 | H022 | 60.0° | 60.0° |
| H011 | C01 | C02 | H021 | 60.0° | 60.0° |
| H011 | C01 | C02 | H022 | 179.9° | 180.0° |
| H012 | C01 | C02 | H021 | 180.0° | 180.0° |
| H012 | C01 | C02 | H022 | 60.0° | 60.0° |
| H021 | C02 | C03 | H032 | 70.2° | 180.0° |
| H021 | C02 | C03 | H031 | 49.3° | 60.0° |
| H022 | C02 | C03 | H032 | 169.8° | 60.0° |
| H022 | C02 | C03 | H031 | 70.6° | 180.0° |
| H032 | C03 | C04 | H042 | 164.5° | 180.0° |
| H032 | C03 | C04 | H041 | 44.4° | 60.0° |
| H031 | C03 | C04 | H042 | 76.0° | 60.0° |
| H031 | C03 | C04 | H041 | 163.9° | NaN° |
