A1JKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.55Å | 1.53Å | |
| C03 | C02 | sing | 1.55Å | 1.51Å | |
| C04 | C03 | sing | 1.54Å | 1.53Å | |
| N05 | C01 | sing | 1.47Å | 1.46Å | |
| N05 | C04 | sing | 1.47Å | 1.46Å | |
| S06 | N05 | sing | 1.66Å | 1.70Å | |
| O07 | S06 | doub | 1.42Å | 1.52Å | |
| O08 | S06 | doub | 1.42Å | 1.50Å | |
| O09 | S06 | sing | 1.52Å | 1.52Å | |
| 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 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 106.5° | 101.6° |
| C02 | C01 | N05 | 108.9° | 104.9° |
| C02 | C01 | H011 | 109.6° | 110.4° |
| C02 | C01 | H012 | 109.6° | 110.4° |
| C01 | C02 | H021 | 110.2° | 111.0° |
| C01 | C02 | H022 | 110.2° | 111.0° |
| C02 | C03 | C04 | 105.7° | 103.0° |
| C03 | C02 | H021 | 110.2° | 111.0° |
| C03 | C02 | H022 | 110.2° | 111.0° |
| C02 | C03 | H031 | 110.4° | 110.7° |
| C02 | C03 | H032 | 110.4° | 110.7° |
| C03 | C04 | N05 | 108.9° | 107.3° |
| C04 | C03 | H031 | 110.4° | 110.7° |
| C04 | C03 | H032 | 110.4° | 110.9° |
| C03 | C04 | H041 | 109.6° | 109.9° |
| C03 | C04 | H042 | 109.6° | 109.9° |
| C01 | N05 | C04 | 107.4° | 108.5° |
| C01 | N05 | S06 | 120.4° | 125.7° |
| N05 | C01 | H011 | 109.6° | 110.4° |
| N05 | C01 | H012 | 109.6° | 110.4° |
| C04 | N05 | S06 | 122.6° | 125.8° |
| N05 | C04 | H041 | 109.6° | 109.9° |
| N05 | C04 | H042 | 109.6° | 110.0° |
| N05 | S06 | O07 | 110.4° | 106.4° |
| N05 | S06 | O08 | 109.8° | 106.4° |
| N05 | S06 | O09 | 111.3° | 107.2° |
| O07 | S06 | O08 | 109.6° | 123.1° |
| O07 | S06 | O09 | 106.4° | 106.4° |
| O08 | S06 | O09 | 109.4° | 106.4° |
| S06 | O09 | H1 | 109.5° | 114.0° |
| H011 | C01 | H012 | 109.5° | 110.3° |
| H021 | C02 | H022 | 109.5° | 110.9° |
| H031 | C03 | H032 | 109.5° | 110.6° |
| H041 | C04 | H042 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 119.5° | 118.1° |
| C01 | C02 | C03 | H022 | 119.6° | 118.1° |
| C01 | C02 | C03 | C04 | 2.8° | 35.5° |
| C02 | C01 | N05 | H011 | 119.9° | 118.9° |
| C02 | C01 | N05 | H012 | 119.9° | 118.9° |
| C02 | C01 | N05 | C04 | 14.9° | 24.2° |
| C02 | C01 | N05 | S06 | 162.0° | 155.8° |
| C02 | C01 | H011 | H012 | 120.3° | 122.2° |
| C01 | C02 | H021 | H022 | 121.4° | 123.9° |
| C01 | C02 | C03 | H031 | 116.6° | 153.8° |
| C01 | C02 | C03 | H032 | 122.2° | 83.0° |
| C02 | C03 | C04 | H031 | 119.4° | 118.4° |
| C02 | C03 | C04 | H032 | 119.4° | 118.5° |
| C03 | C02 | C01 | N05 | 7.3° | 37.1° |
| C02 | C03 | C04 | N05 | 12.0° | 22.2° |
| C03 | C02 | C01 | H011 | 112.6° | 81.8° |
| C03 | C02 | C01 | H012 | 127.2° | 156.0° |
| C03 | C02 | H021 | H022 | 121.4° | 123.9° |
| C02 | C03 | H031 | H032 | 121.7° | 123.2° |
| C02 | C03 | C04 | H041 | 132.0° | 97.2° |
| C02 | C03 | C04 | H042 | 107.9° | 141.8° |
| C03 | C04 | N05 | C01 | 16.8° | 1.1° |
| C03 | C04 | N05 | H041 | 119.9° | 119.4° |
| C03 | C04 | N05 | H042 | 119.9° | 119.5° |
| C03 | C04 | N05 | S06 | 163.0° | 178.9° |
| C04 | C03 | C02 | H021 | 122.3° | 82.6° |
| C04 | C03 | C02 | H022 | 116.7° | 153.6° |
| C04 | C03 | H031 | H032 | 121.8° | 123.3° |
| C03 | C04 | H041 | H042 | 120.2° | 121.0° |
| C01 | N05 | C04 | S06 | 146.2° | 180.0° |
| C01 | N05 | S06 | O07 | 175.2° | 156.5° |
| C01 | N05 | S06 | O08 | 54.3° | 23.5° |
| C01 | N05 | S06 | O09 | 66.9° | 90.0° |
| N05 | C01 | H011 | H012 | 120.3° | 122.2° |
| N05 | C01 | C02 | H021 | 112.2° | 81.0° |
| N05 | C01 | C02 | H022 | 126.8° | 155.2° |
| C01 | N05 | C04 | H041 | 136.7° | 120.5° |
| C01 | N05 | C04 | H042 | 103.1° | 118.5° |
| C04 | N05 | S06 | O07 | 42.8° | 23.5° |
| C04 | N05 | S06 | O08 | 163.7° | 156.5° |
| C04 | N05 | S06 | O09 | 75.1° | 90.0° |
| C04 | N05 | C01 | H011 | 105.0° | 94.7° |
| C04 | N05 | C01 | H012 | 134.8° | 143.1° |
| N05 | C04 | C03 | H031 | 107.4° | 140.6° |
| N05 | C04 | C03 | H032 | 131.4° | 96.3° |
| N05 | C04 | H041 | H042 | 120.3° | 121.1° |
| N05 | S06 | O07 | O08 | 121.0° | 123.0° |
| N05 | S06 | O07 | O09 | 120.8° | 114.1° |
| N05 | S06 | O08 | O09 | 122.3° | 114.1° |
| S06 | N05 | C01 | H011 | 42.1° | 85.3° |
| S06 | N05 | C01 | H012 | 78.1° | 36.9° |
| S06 | N05 | C04 | H041 | 77.1° | 59.5° |
| S06 | N05 | C04 | H042 | 43.1° | 61.5° |
| N05 | S06 | O09 | H1 | 120.2° | 180.0° |
| O07 | S06 | O08 | O09 | 116.3° | 122.9° |
| O07 | S06 | O09 | H1 | 0.0° | 66.4° |
| O08 | S06 | O09 | H1 | 118.3° | 66.5° |
| H011 | C01 | C02 | H021 | 127.9° | 160.1° |
| H011 | C01 | C02 | H022 | 6.9° | 36.3° |
| H012 | C01 | C02 | H021 | 7.7° | 37.9° |
| H012 | C01 | C02 | H022 | 113.3° | 85.9° |
| H021 | C02 | C03 | H031 | 2.9° | 35.8° |
| H021 | C02 | C03 | H032 | 118.3° | 158.9° |
| H022 | C02 | C03 | H031 | 123.8° | 88.1° |
| H022 | C02 | C03 | H032 | 2.7° | 35.0° |
| H031 | C03 | C04 | H041 | 12.6° | 21.2° |
| H031 | C03 | C04 | H042 | 132.7° | 99.8° |
| H032 | C03 | C04 | H041 | 108.6° | 144.3° |
| H032 | C03 | C04 | H042 | 11.5° | 23.3° |
