ALY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OH | CH | doub | 1.21Å | 1.31Å | |
| CH | CH3 | sing | 1.51Å | 1.51Å | |
| CH | NZ | sing | 1.35Å | 1.41Å | |
| CH3 | HH31 | sing | 1.09Å | 1.11Å | |
| CH3 | HH32 | sing | 1.09Å | 1.12Å | |
| CH3 | HH33 | sing | 1.09Å | 1.12Å | |
| NZ | CE | sing | 1.46Å | 1.49Å | |
| NZ | HZ | sing | 0.97Å | 1.02Å | |
| CE | CD | sing | 1.53Å | 1.53Å | |
| CE | HE3 | sing | 1.09Å | 1.11Å | |
| CE | HE2 | sing | 1.09Å | 1.12Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| CD | HD3 | sing | 1.09Å | 1.12Å | |
| CD | HD2 | sing | 1.09Å | 1.11Å | |
| CG | CB | sing | 1.53Å | 1.52Å | |
| CG | HG3 | sing | 1.09Å | 1.12Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CA | N | sing | 1.47Å | 1.45Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| C | O | doub | 1.21Å | 1.31Å | |
| C | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | CH | CH3 | 121.6° | 120.0° |
| OH | CH | NZ | 121.7° | 120.0° |
| CH3 | CH | NZ | 116.6° | 120.0° |
| CH | CH3 | HH31 | 121.7° | 109.4° |
| CH | CH3 | HH32 | 107.9° | 109.5° |
| CH | CH3 | HH33 | 107.9° | 109.5° |
| CH | NZ | CE | 111.8° | 120.0° |
| CH | NZ | HZ | 122.0° | 120.0° |
| HH31 | CH3 | HH32 | 107.9° | 109.5° |
| HH31 | CH3 | HH33 | 107.8° | 109.5° |
| HH32 | CH3 | HH33 | 102.0° | 109.5° |
| CE | NZ | HZ | 126.2° | 119.9° |
| NZ | CE | CD | 111.3° | 109.6° |
| NZ | CE | HE3 | 111.5° | 109.5° |
| NZ | CE | HE2 | 111.5° | 109.4° |
| CD | CE | HE3 | 111.5° | 109.5° |
| CD | CE | HE2 | 111.5° | 109.4° |
| CE | CD | CG | 111.5° | 109.5° |
| CE | CD | HD3 | 111.4° | 109.5° |
| CE | CD | HD2 | 111.4° | 109.4° |
| HE3 | CE | HE2 | 98.8° | 109.4° |
| CG | CD | HD3 | 111.5° | 109.6° |
| CG | CD | HD2 | 111.5° | 109.4° |
| CD | CG | CB | 110.0° | 109.5° |
| CD | CG | HG3 | 112.0° | 109.6° |
| CD | CG | HG2 | 112.0° | 109.4° |
| HD3 | CD | HD2 | 98.9° | 109.5° |
| CB | CG | HG3 | 112.0° | 109.5° |
| CB | CG | HG2 | 112.1° | 109.4° |
| CG | CB | CA | 114.1° | 109.6° |
| CG | CB | HB3 | 110.5° | 109.5° |
| CG | CB | HB2 | 110.5° | 109.4° |
| HG3 | CG | HG2 | 98.3° | 109.4° |
| CA | CB | HB3 | 110.5° | 109.5° |
| CA | CB | HB2 | 110.5° | 109.4° |
| CB | CA | N | 107.2° | 109.5° |
| CB | CA | C | 109.2° | 109.5° |
| CB | CA | HA | 111.1° | 109.4° |
| HB3 | CB | HB2 | 99.8° | 109.4° |
| N | CA | C | 109.2° | 109.4° |
| N | CA | HA | 111.1° | 109.5° |
| CA | N | H | 107.1° | 106.7° |
| CA | N | H2 | 113.0° | 106.7° |
| C | CA | HA | 109.1° | 109.5° |
| CA | C | O | 118.6° | 120.0° |
| CA | C | OXT | 119.7° | 120.0° |
| H | N | H2 | 113.1° | 106.7° |
| O | C | OXT | 121.7° | 120.0° |
| C | OXT | HXT | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | CH | CH3 | NZ | 179.6° | 179.9° |
| OH | CH | CH3 | HH31 | 180.0° | 0.0° |
| OH | CH | CH3 | HH32 | 54.7° | 119.9° |
| OH | CH | CH3 | HH33 | 54.7° | 120.0° |
| OH | CH | NZ | CE | 0.1° | 0.0° |
| OH | CH | NZ | HZ | 179.9° | 180.0° |
| CH | CH3 | HH31 | HH32 | 125.3° | 120.0° |
| CH | CH3 | HH31 | HH33 | 125.3° | 120.0° |
| CH | CH3 | HH32 | HH33 | 113.4° | 120.1° |
| CH3 | CH | NZ | CE | 179.7° | 180.0° |
| CH3 | CH | NZ | HZ | 0.3° | 0.0° |
| NZ | CH | CH3 | HH31 | 0.4° | 180.0° |
| NZ | CH | CH3 | HH32 | 125.7° | 60.0° |
| NZ | CH | CH3 | HH33 | 124.8° | 60.0° |
| CH | NZ | CE | HZ | 180.0° | 180.0° |
| CH | NZ | CE | CD | 95.4° | 180.0° |
| CH | NZ | CE | HE3 | 139.3° | 59.9° |
| CH | NZ | CE | HE2 | 29.9° | 60.0° |
| HH31 | CH3 | HH32 | HH33 | 113.4° | 120.0° |
| NZ | CE | CD | HE3 | 125.3° | 120.1° |
| NZ | CE | CD | HE2 | 125.2° | 120.0° |
| NZ | CE | HE3 | HE2 | 117.4° | 119.9° |
| NZ | CE | CD | CG | 170.0° | 180.0° |
| NZ | CE | CD | HD3 | 64.7° | 59.9° |
| NZ | CE | CD | HD2 | 44.8° | 60.1° |
| HZ | NZ | CE | CD | 84.7° | 0.0° |
| HZ | NZ | CE | HE3 | 40.6° | 120.1° |
| HZ | NZ | CE | HE2 | 150.1° | 120.0° |
| CD | CE | HE3 | HE2 | 117.4° | 119.9° |
| CE | CD | CG | HD3 | 125.2° | 120.1° |
| CE | CD | CG | HD2 | 125.2° | 119.9° |
| CE | CD | HD3 | HD2 | 117.3° | 119.9° |
| CE | CD | CG | CB | 84.1° | 180.0° |
| CE | CD | CG | HG3 | 41.2° | 59.9° |
| CE | CD | CG | HG2 | 150.6° | 60.0° |
| HE3 | CE | CD | CG | 44.7° | 59.9° |
| HE3 | CE | CD | HD3 | 170.0° | 180.0° |
| HE3 | CE | CD | HD2 | 80.6° | 60.0° |
| HE2 | CE | CD | CG | 64.7° | 60.0° |
| HE2 | CE | CD | HD3 | 60.5° | 60.1° |
| HE2 | CE | CD | HD2 | 170.0° | 180.0° |
| CG | CD | HD3 | HD2 | 117.4° | 120.0° |
| CD | CG | CB | HG3 | 125.3° | 120.2° |
| CD | CG | CB | HG2 | 125.3° | 120.0° |
| CD | CG | HG3 | HG2 | 117.9° | 120.0° |
| CD | CG | CB | CA | 168.1° | 180.0° |
| CD | CG | CB | HB3 | 66.6° | 59.9° |
| CD | CG | CB | HB2 | 42.8° | 60.0° |
| HD3 | CD | CG | CB | 150.7° | 59.9° |
| HD3 | CD | CG | HG3 | 84.0° | 180.0° |
| HD3 | CD | CG | HG2 | 25.4° | 60.1° |
| HD2 | CD | CG | CB | 41.2° | 60.1° |
| HD2 | CD | CG | HG3 | 166.4° | 60.0° |
| HD2 | CD | CG | HG2 | 84.2° | 180.0° |
| CB | CG | HG3 | HG2 | 118.0° | 119.9° |
| CG | CB | CA | HB3 | 125.2° | 120.1° |
| CG | CB | CA | HB2 | 125.2° | 120.0° |
| CG | CB | HB3 | HB2 | 116.3° | 119.9° |
| CG | CB | CA | N | 172.7° | 60.0° |
| CG | CB | CA | C | 54.5° | 180.0° |
| CG | CB | CA | HA | 65.8° | 60.0° |
| HG3 | CG | CB | CA | 42.8° | 59.9° |
| HG3 | CG | CB | HB3 | 168.1° | 179.9° |
| HG3 | CG | CB | HB2 | 82.4° | 60.1° |
| HG2 | CG | CB | CA | 66.6° | 60.0° |
| HG2 | CG | CB | HB3 | 58.6° | 60.1° |
| HG2 | CG | CB | HB2 | 168.1° | 180.0° |
| CA | CB | HB3 | HB2 | 116.4° | 119.9° |
| CB | CA | N | C | 118.2° | 120.0° |
| CB | CA | N | HA | 121.5° | 120.0° |
| CB | CA | C | HA | 121.6° | 120.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 54.8° | 53.7° |
| CB | CA | C | O | 68.3° | 90.0° |
| CB | CA | C | OXT | 110.1° | 90.0° |
| HB3 | CB | CA | N | 47.5° | 180.0° |
| HB3 | CB | CA | C | 70.7° | 60.0° |
| HB3 | CB | CA | HA | 169.0° | 60.0° |
| HB2 | CB | CA | N | 62.1° | 60.0° |
| HB2 | CB | CA | C | 179.7° | 60.0° |
| HB2 | CB | CA | HA | 59.4° | 180.0° |
| N | CA | C | HA | 121.6° | 120.0° |
| CA | N | H | H2 | 125.2° | 113.8° |
| N | CA | C | O | 48.5° | 30.0° |
| N | CA | C | OXT | 133.0° | 150.0° |
| C | CA | N | H | 61.9° | 60.0° |
| C | CA | N | H2 | 172.9° | 173.8° |
| CA | C | O | OXT | 178.4° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| HA | CA | N | H | 58.5° | 180.0° |
| HA | CA | N | H2 | 66.7° | 66.2° |
| HA | CA | C | O | 170.1° | 150.0° |
| HA | CA | C | OXT | 11.4° | 30.0° |
| O | C | OXT | HXT | 1.6° | 0.0° |
