ACA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.28Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| C | C2 | sing | 1.51Å | 1.55Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.46Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | N | sing | 1.47Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 128.9° | 119.9° |
| O | C | C2 | 113.2° | 120.0° |
| OXT | C | C2 | 117.7° | 120.1° |
| C | OXT | HXT | 128.9° | 120.1° |
| C | C2 | C3 | 106.1° | 109.5° |
| C | C2 | H21 | 113.5° | 109.5° |
| C | C2 | H22 | 113.5° | 109.5° |
| C3 | C2 | H21 | 113.5° | 109.4° |
| C3 | C2 | H22 | 113.5° | 109.5° |
| C2 | C3 | C4 | 109.5° | 109.5° |
| C2 | C3 | H31 | 112.2° | 109.4° |
| C2 | C3 | H32 | 112.2° | 109.5° |
| H21 | C2 | H22 | 97.0° | 109.5° |
| C4 | C3 | H31 | 112.2° | 109.4° |
| C4 | C3 | H32 | 112.3° | 109.5° |
| C3 | C4 | C5 | 113.1° | 109.5° |
| C3 | C4 | H41 | 110.9° | 109.5° |
| C3 | C4 | H42 | 110.8° | 109.5° |
| H31 | C3 | H32 | 98.2° | 109.5° |
| C5 | C4 | H41 | 110.9° | 109.5° |
| C5 | C4 | H42 | 110.9° | 109.4° |
| C4 | C5 | C6 | 124.0° | 109.6° |
| C4 | C5 | H51 | 107.0° | 109.4° |
| C4 | C5 | H52 | 107.1° | 109.4° |
| H41 | C4 | H42 | 99.4° | 109.4° |
| C6 | C5 | H51 | 107.1° | 109.5° |
| C6 | C5 | H52 | 107.1° | 109.4° |
| C5 | C6 | N | 118.7° | 109.5° |
| C5 | C6 | H61 | 108.9° | 109.5° |
| C5 | C6 | H62 | 108.8° | 109.4° |
| H51 | C5 | H52 | 102.6° | 109.4° |
| N | C6 | H61 | 108.9° | 109.5° |
| N | C6 | H62 | 108.9° | 109.4° |
| C6 | N | H | 118.7° | 106.8° |
| C6 | N | H2 | 108.8° | 106.7° |
| H61 | C6 | H62 | 101.2° | 109.4° |
| H | N | H2 | 109.0° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | C2 | 174.3° | 180.0° |
| O | C | OXT | HXT | 180.0° | 0.0° |
| O | C | C2 | C3 | 31.7° | 0.1° |
| O | C | C2 | H21 | 93.5° | 120.0° |
| O | C | C2 | H22 | 157.0° | 120.0° |
| OXT | C | C2 | C3 | 143.4° | 179.9° |
| OXT | C | C2 | H21 | 91.3° | 60.0° |
| OXT | C | C2 | H22 | 18.1° | 60.0° |
| C2 | C | OXT | HXT | 5.7° | 180.0° |
| C | C2 | C3 | H21 | 125.2° | 119.9° |
| C | C2 | C3 | H22 | 125.3° | 120.1° |
| C | C2 | H21 | H22 | 119.4° | 120.0° |
| C | C2 | C3 | C4 | 171.7° | 180.0° |
| C | C2 | C3 | H31 | 63.0° | 60.1° |
| C | C2 | C3 | H32 | 46.4° | 59.9° |
| C3 | C2 | H21 | H22 | 119.4° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.2° | 120.1° |
| C2 | C3 | H31 | H32 | 118.1° | 120.1° |
| C2 | C3 | C4 | C5 | 43.0° | 179.9° |
| C2 | C3 | C4 | H41 | 168.3° | 60.1° |
| C2 | C3 | C4 | H42 | 82.3° | 59.9° |
| H21 | C2 | C3 | C4 | 46.4° | 60.1° |
| H21 | C2 | C3 | H31 | 171.7° | 180.0° |
| H21 | C2 | C3 | H32 | 78.9° | 60.0° |
| H22 | C2 | C3 | C4 | 63.1° | 59.9° |
| H22 | C2 | C3 | H31 | 62.2° | 60.0° |
| H22 | C2 | C3 | H32 | 171.6° | 180.0° |
| C4 | C3 | H31 | H32 | 118.2° | 120.0° |
| C3 | C4 | C5 | H41 | 125.2° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.1° |
| C3 | C4 | H41 | H42 | 116.7° | 120.0° |
| C3 | C4 | C5 | C6 | 158.0° | 180.0° |
| C3 | C4 | C5 | H51 | 32.7° | 60.0° |
| C3 | C4 | C5 | H52 | 76.7° | 59.9° |
| H31 | C3 | C4 | C5 | 82.2° | 60.0° |
| H31 | C3 | C4 | H41 | 43.0° | 180.0° |
| H31 | C3 | C4 | H42 | 152.5° | 60.0° |
| H32 | C3 | C4 | C5 | 168.3° | 60.0° |
| H32 | C3 | C4 | H41 | 66.5° | 60.0° |
| H32 | C3 | C4 | H42 | 43.0° | 180.0° |
| C5 | C4 | H41 | H42 | 116.8° | 119.9° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 112.5° | 119.9° |
| C4 | C5 | C6 | N | 162.4° | 180.0° |
| C4 | C5 | C6 | H61 | 37.1° | 59.9° |
| C4 | C5 | C6 | H62 | 72.4° | 60.0° |
| H41 | C4 | C5 | C6 | 76.8° | 59.9° |
| H41 | C4 | C5 | H51 | 157.9° | 180.0° |
| H41 | C4 | C5 | H52 | 48.5° | 60.1° |
| H42 | C4 | C5 | C6 | 32.7° | 60.0° |
| H42 | C4 | C5 | H51 | 92.6° | 60.1° |
| H42 | C4 | C5 | H52 | 158.0° | 180.0° |
| C6 | C5 | H51 | H52 | 112.6° | 120.0° |
| C5 | C6 | N | H61 | 125.3° | 120.0° |
| C5 | C6 | N | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 114.5° | 119.9° |
| C5 | C6 | N | H | 180.0° | 180.0° |
| C5 | C6 | N | H2 | 54.7° | 66.2° |
| H51 | C5 | C6 | N | 72.4° | 60.0° |
| H51 | C5 | C6 | H61 | 162.4° | 179.9° |
| H51 | C5 | C6 | H62 | 52.9° | 60.0° |
| H52 | C5 | C6 | N | 37.1° | 60.0° |
| H52 | C5 | C6 | H61 | 88.1° | 60.1° |
| H52 | C5 | C6 | H62 | 162.4° | 180.0° |
| N | C6 | H61 | H62 | 114.6° | 120.0° |
| C6 | N | H | H2 | 125.3° | 113.8° |
| H61 | C6 | N | H | 54.8° | 60.0° |
| H61 | C6 | N | H2 | 70.6° | 53.9° |
| H62 | C6 | N | H | 54.8° | 60.0° |
| H62 | C6 | N | H2 | 179.9° | 173.8° |
