APP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C | sing | 1.35Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| C | O | doub | 1.21Å | 1.52Å | |
| C | CM | sing | 1.51Å | 1.52Å | |
| CM | HM1 | sing | 1.09Å | 1.11Å | |
| CM | HM2 | sing | 1.09Å | 1.11Å | |
| CM | HM3 | sing | 1.09Å | 1.12Å | |
| C2 | C' | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C' | O1 | doub | 1.21Å | 1.23Å | |
| C' | O2 | sing | 1.34Å | 1.33Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N1 | C2 | 117.8° | 120.7° |
| C | N1 | C6 | 119.7° | 120.6° |
| N1 | C | O | 119.2° | 119.9° |
| N1 | C | CM | 120.1° | 120.1° |
| C2 | N1 | C6 | 118.9° | 118.7° |
| N1 | C2 | C' | 108.2° | 109.7° |
| N1 | C2 | C3 | 114.1° | 109.0° |
| N1 | C2 | H2 | 109.1° | 109.3° |
| N1 | C6 | C5 | 107.8° | 108.8° |
| N1 | C6 | H61 | 112.9° | 109.6° |
| N1 | C6 | H62 | 112.8° | 109.6° |
| O | C | CM | 120.4° | 120.0° |
| C | CM | HM1 | 120.1° | 109.5° |
| C | CM | HM2 | 108.4° | 109.4° |
| C | CM | HM3 | 108.4° | 109.5° |
| HM1 | CM | HM2 | 108.4° | 109.5° |
| HM1 | CM | HM3 | 108.4° | 109.5° |
| HM2 | CM | HM3 | 101.5° | 109.5° |
| C' | C2 | C3 | 114.5° | 109.6° |
| C' | C2 | H2 | 108.6° | 109.6° |
| C2 | C' | O1 | 117.4° | 120.0° |
| C2 | C' | O2 | 116.4° | 120.1° |
| C3 | C2 | H2 | 101.9° | 109.6° |
| C2 | C3 | C4 | 114.5° | 109.4° |
| C2 | C3 | H31 | 110.4° | 109.6° |
| C2 | C3 | H32 | 110.4° | 109.4° |
| O1 | C' | O2 | 126.2° | 120.0° |
| C' | O2 | HO2 | 116.4° | 120.1° |
| C4 | C3 | H31 | 110.3° | 109.5° |
| C4 | C3 | H32 | 110.3° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.5° |
| C3 | C4 | H41 | 111.0° | 109.5° |
| C3 | C4 | H42 | 111.0° | 109.4° |
| H31 | C3 | H32 | 99.9° | 109.5° |
| C5 | C4 | H41 | 110.9° | 109.5° |
| C5 | C4 | H42 | 110.9° | 109.5° |
| C4 | C5 | C6 | 109.4° | 109.3° |
| C4 | C5 | H51 | 112.2° | 109.5° |
| C4 | C5 | H52 | 112.2° | 109.4° |
| H41 | C4 | H42 | 99.3° | 109.5° |
| C6 | C5 | H51 | 112.2° | 109.5° |
| C6 | C5 | H52 | 112.3° | 109.5° |
| C5 | C6 | H61 | 112.8° | 109.6° |
| C5 | C6 | H62 | 112.8° | 109.6° |
| H51 | C5 | H52 | 98.2° | 109.6° |
| H61 | C6 | H62 | 97.6° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N1 | C2 | C6 | 158.7° | 179.8° |
| N1 | C | O | CM | 172.9° | 180.0° |
| N1 | C | CM | HM1 | 180.0° | 180.0° |
| N1 | C | CM | HM2 | 54.7° | 60.0° |
| N1 | C | CM | HM3 | 54.7° | 60.0° |
| C | N1 | C2 | C' | 114.3° | 6.4° |
| C | N1 | C2 | C3 | 116.9° | 126.4° |
| C | N1 | C2 | H2 | 3.7° | 113.8° |
| C | N1 | C6 | C5 | 101.5° | 126.4° |
| C | N1 | C6 | H61 | 23.8° | 113.8° |
| C | N1 | C6 | H62 | 133.3° | 6.6° |
| C2 | N1 | C | O | 11.5° | 6.1° |
| C2 | N1 | C | CM | 175.6° | 173.9° |
| N1 | C2 | C' | C3 | 128.6° | 119.7° |
| N1 | C2 | C' | H2 | 118.3° | 120.0° |
| N1 | C2 | C3 | H2 | 117.4° | 119.6° |
| N1 | C2 | C' | O1 | 18.5° | 67.1° |
| N1 | C2 | C' | O2 | 161.4° | 112.9° |
| N1 | C2 | C3 | C4 | 32.0° | 54.4° |
| N1 | C2 | C3 | H31 | 157.3° | 174.5° |
| N1 | C2 | C3 | H32 | 93.2° | 65.4° |
| C2 | N1 | C6 | C5 | 56.8° | 53.4° |
| C2 | N1 | C6 | H61 | 177.9° | 66.4° |
| C2 | N1 | C6 | H62 | 68.4° | 173.2° |
| C6 | N1 | C | O | 147.0° | 174.1° |
| C6 | N1 | C | CM | 25.9° | 5.9° |
| C6 | N1 | C2 | C' | 87.0° | 173.4° |
| C6 | N1 | C2 | C3 | 41.8° | 53.4° |
| C6 | N1 | C2 | H2 | 155.0° | 66.4° |
| N1 | C6 | C5 | C4 | 61.5° | 54.6° |
| N1 | C6 | C5 | H61 | 125.3° | 119.8° |
| N1 | C6 | C5 | H62 | 125.3° | 119.8° |
| N1 | C6 | C5 | H51 | 173.2° | 174.6° |
| N1 | C6 | C5 | H52 | 63.7° | 65.2° |
| N1 | C6 | H61 | H62 | 118.8° | 120.3° |
| O | C | CM | HM1 | 7.2° | 0.1° |
| O | C | CM | HM2 | 132.5° | 120.1° |
| O | C | CM | HM3 | 118.1° | 120.0° |
| C | CM | HM1 | HM2 | 125.3° | 120.0° |
| C | CM | HM1 | HM3 | 125.3° | 120.0° |
| C | CM | HM2 | HM3 | 114.0° | 119.9° |
| HM1 | CM | HM2 | HM3 | 114.1° | 120.0° |
| C' | C2 | C3 | H2 | 117.0° | 120.3° |
| C2 | C' | O1 | O2 | 179.9° | 179.9° |
| C2 | C' | O2 | HO2 | 180.0° | 180.0° |
| C' | C2 | C3 | C4 | 93.5° | 174.6° |
| C' | C2 | C3 | H31 | 31.7° | 65.3° |
| C' | C2 | C3 | H32 | 141.2° | 54.7° |
| C3 | C2 | C' | O1 | 147.1° | 52.6° |
| C3 | C2 | C' | O2 | 32.8° | 127.4° |
| C2 | C3 | C4 | H31 | 125.3° | 120.1° |
| C2 | C3 | C4 | H32 | 125.3° | 119.8° |
| C2 | C3 | H31 | H32 | 116.3° | 120.0° |
| C2 | C3 | C4 | C5 | 40.8° | 61.2° |
| C2 | C3 | C4 | H41 | 84.5° | 58.8° |
| C2 | C3 | C4 | H42 | 166.1° | 178.8° |
| H2 | C2 | C' | O1 | 99.7° | 172.9° |
| H2 | C2 | C' | O2 | 80.4° | 7.1° |
| H2 | C2 | C3 | C4 | 149.4° | 65.1° |
| H2 | C2 | C3 | H31 | 85.3° | 54.9° |
| H2 | C2 | C3 | H32 | 24.2° | 175.0° |
| O1 | C' | O2 | HO2 | 0.1° | 0.1° |
| C4 | C3 | H31 | H32 | 116.2° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 116.8° | 120.0° |
| C3 | C4 | C5 | C6 | 56.2° | 61.3° |
| C3 | C4 | C5 | H51 | 178.5° | 178.7° |
| C3 | C4 | C5 | H52 | 69.1° | 58.6° |
| H31 | C3 | C4 | C5 | 166.1° | 178.6° |
| H31 | C3 | C4 | H41 | 40.8° | 61.3° |
| H31 | C3 | C4 | H42 | 68.7° | 58.6° |
| H32 | C3 | C4 | C5 | 84.5° | 58.6° |
| H32 | C3 | C4 | H41 | 150.2° | 178.6° |
| H32 | C3 | C4 | H42 | 40.8° | 61.4° |
| C5 | C4 | H41 | H42 | 116.8° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 119.9° |
| C4 | C5 | H51 | H52 | 118.1° | 120.0° |
| C4 | C5 | C6 | H61 | 173.2° | 65.2° |
| C4 | C5 | C6 | H62 | 63.7° | 174.4° |
| H41 | C4 | C5 | C6 | 69.1° | 58.7° |
| H41 | C4 | C5 | H51 | 56.1° | 61.3° |
| H41 | C4 | C5 | H52 | 165.6° | 178.6° |
| H42 | C4 | C5 | C6 | 178.5° | 178.7° |
| H42 | C4 | C5 | H51 | 53.2° | 58.7° |
| H42 | C4 | C5 | H52 | 56.2° | 61.4° |
| C6 | C5 | H51 | H52 | 118.2° | 120.1° |
| C5 | C6 | H61 | H62 | 118.7° | 120.3° |
| H51 | C5 | C6 | H61 | 47.9° | 54.8° |
| H51 | C5 | C6 | H62 | 61.5° | 65.6° |
| H52 | C5 | C6 | H61 | 61.6° | 174.9° |
| H52 | C5 | C6 | H62 | 171.0° | 54.5° |
