A1JHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.32Å | 1.41Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| S05 | C03 | sing | 1.77Å | 1.72Å | |
| C06 | S05 | sing | 1.72Å | 1.69Å | |
| N07 | C06 | doub | 1.33Å | 1.51Å | |
| C08 | N07 | sing | 1.32Å | 1.43Å | |
| C09 | C08 | doub | 1.40Å | 1.44Å | |
| O11 | C10 | sing | 1.35Å | 1.26Å | |
| O12 | C10 | doub | 1.22Å | 1.26Å | |
| C10 | C09 | sing | 1.47Å | 1.53Å | |
| C13 | C09 | sing | 1.41Å | 1.46Å | |
| N14 | C13 | sing | 1.37Å | 1.51Å | |
| O15 | C13 | doub | 1.22Å | 1.18Å | |
| C02 | N14 | sing | 1.37Å | 1.39Å | |
| C06 | N14 | sing | 1.36Å | 1.38Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.5° | 121.1° |
| C01 | C02 | N14 | 123.3° | 121.2° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.4° |
| C02 | C03 | C04 | 127.6° | 127.3° |
| C02 | C03 | S05 | 105.0° | 105.4° |
| C03 | C02 | N14 | 115.2° | 117.7° |
| C04 | C03 | S05 | 127.3° | 127.3° |
| C03 | C04 | H042 | 109.5° | 109.5° |
| C03 | C04 | H041 | 109.4° | 109.5° |
| C03 | C04 | H043 | 109.5° | 109.5° |
| C03 | S05 | C06 | 97.4° | 94.8° |
| S05 | C06 | N07 | 131.5° | 130.6° |
| S05 | C06 | N14 | 107.6° | 106.7° |
| C06 | N07 | C08 | 120.2° | 121.9° |
| N07 | C06 | N14 | 120.8° | 122.8° |
| N07 | C08 | C09 | 120.1° | 119.0° |
| N07 | C08 | H081 | 119.9° | 120.5° |
| C08 | C09 | C10 | 118.8° | 120.6° |
| C08 | C09 | C13 | 119.3° | 118.8° |
| C09 | C08 | H081 | 120.0° | 120.5° |
| O11 | C10 | O12 | 119.8° | 120.0° |
| O11 | C10 | C09 | 120.9° | 120.0° |
| C10 | O11 | H1 | 109.5° | 117.0° |
| O12 | C10 | C09 | 119.3° | 120.0° |
| C10 | C09 | C13 | 121.9° | 120.6° |
| C09 | C13 | N14 | 120.7° | 119.5° |
| C09 | C13 | O15 | 118.2° | 120.3° |
| N14 | C13 | O15 | 121.1° | 120.2° |
| C13 | N14 | C02 | 126.4° | 126.6° |
| C13 | N14 | C06 | 118.9° | 118.0° |
| C02 | N14 | C06 | 114.7° | 115.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.4° | 109.5° |
| H042 | C04 | H043 | 109.5° | 109.4° |
| H041 | C04 | H043 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N14 | 177.2° | 179.9° |
| C01 | C02 | C03 | C04 | 2.5° | 0.0° |
| C01 | C02 | C03 | S05 | 179.1° | 180.0° |
| C01 | C02 | N14 | C13 | 2.2° | 0.1° |
| C01 | C02 | N14 | C06 | 178.8° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 119.9° | 120.0° |
| C02 | C03 | C04 | S05 | 178.1° | 180.0° |
| C02 | C03 | S05 | C06 | 1.4° | 0.0° |
| C03 | C02 | N14 | C13 | 179.3° | 180.0° |
| C03 | C02 | N14 | C06 | 1.6° | 0.0° |
| C03 | C02 | C01 | H012 | 180.0° | 90.0° |
| C03 | C02 | C01 | H013 | 60.0° | 30.1° |
| C03 | C02 | C01 | H011 | 60.0° | 150.1° |
| C02 | C03 | C04 | H042 | 178.1° | 90.0° |
| C02 | C03 | C04 | H041 | 61.9° | 149.9° |
| C02 | C03 | C04 | H043 | 58.1° | 29.9° |
| C04 | C03 | S05 | C06 | 179.8° | 180.0° |
| C04 | C03 | C02 | N14 | 179.7° | 180.0° |
| C03 | C04 | H042 | H041 | 120.0° | 120.0° |
| C03 | C04 | H042 | H043 | 120.0° | 120.0° |
| C03 | C04 | H041 | H043 | 120.0° | 120.0° |
| C03 | S05 | C06 | N07 | 179.7° | 180.0° |
| S05 | C03 | C02 | N14 | 1.9° | 0.0° |
| C03 | S05 | C06 | N14 | 0.6° | 0.0° |
| S05 | C03 | C04 | H042 | 0.0° | 90.0° |
| S05 | C03 | C04 | H041 | 120.0° | 30.1° |
| S05 | C03 | C04 | H043 | 120.0° | 150.1° |
| S05 | C06 | N07 | N14 | 179.6° | 180.0° |
| S05 | C06 | N07 | C08 | 179.7° | 180.0° |
| S05 | C06 | N14 | C13 | 179.6° | 180.0° |
| S05 | C06 | N14 | C02 | 0.5° | 0.0° |
| C06 | N07 | C08 | C09 | 0.6° | 0.0° |
| N07 | C06 | N14 | C13 | 0.1° | 0.0° |
| N07 | C06 | N14 | C02 | 179.3° | 180.0° |
| C06 | N07 | C08 | H081 | 179.4° | 180.0° |
| N07 | C08 | C09 | H081 | 180.0° | 180.0° |
| N07 | C08 | C09 | C10 | 179.7° | 180.0° |
| N07 | C08 | C09 | C13 | 0.2° | 0.0° |
| C08 | N07 | C06 | N14 | 0.6° | 0.0° |
| C08 | C09 | C10 | O11 | 155.1° | 180.0° |
| C08 | C09 | C10 | O12 | 24.4° | 0.3° |
| C08 | C09 | C10 | C13 | 179.5° | 180.0° |
| C08 | C09 | C13 | N14 | 1.0° | 0.0° |
| C08 | C09 | C13 | O15 | 178.6° | 179.7° |
| O11 | C10 | O12 | C09 | 179.5° | 179.7° |
| O11 | C10 | C09 | C13 | 24.3° | 0.0° |
| O12 | C10 | C09 | C13 | 156.2° | 179.7° |
| O12 | C10 | O11 | H1 | 0.0° | 0.3° |
| C10 | C09 | C13 | N14 | 179.5° | 180.0° |
| C10 | C09 | C13 | O15 | 1.9° | 0.3° |
| C10 | C09 | C08 | H081 | 0.3° | 0.0° |
| C09 | C10 | O11 | H1 | 179.5° | 180.0° |
| C09 | C13 | N14 | O15 | 177.5° | 179.7° |
| C09 | C13 | N14 | C02 | 180.0° | 179.9° |
| C09 | C13 | N14 | C06 | 0.9° | 0.0° |
| C13 | C09 | C08 | H081 | 179.8° | 180.0° |
| C13 | N14 | C02 | C06 | 179.0° | 179.9° |
| O15 | C13 | N14 | C02 | 2.5° | 0.2° |
| O15 | C13 | N14 | C06 | 178.5° | 179.7° |
| N14 | C02 | C01 | H012 | 3.0° | 89.9° |
| N14 | C02 | C01 | H013 | 123.1° | 150.0° |
| N14 | C02 | C01 | H011 | 117.0° | 30.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H042 | C04 | H041 | H043 | 120.0° | 120.0° |
