DAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CA | HCA1 | sing | 1.09Å | 1.11Å | |
| CA | HCA2 | sing | 1.09Å | 1.11Å | |
| C | OI1 | doub | 1.21Å | 1.25Å | |
| C | OI2 | sing | 1.34Å | 1.23Å | |
| OI2 | HI2 | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.51Å | |
| CB | HCB1 | sing | 1.09Å | 1.12Å | |
| CB | HCB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.53Å | 1.55Å | |
| CG | HCG1 | sing | 1.09Å | 1.11Å | |
| CG | HCG2 | sing | 1.09Å | 1.11Å | |
| CD | CE | sing | 1.53Å | 1.55Å | |
| CD | HCD1 | sing | 1.09Å | 1.12Å | |
| CD | HCD2 | sing | 1.09Å | 1.12Å | |
| CE | CZ | sing | 1.53Å | 1.54Å | |
| CE | HCE1 | sing | 1.09Å | 1.11Å | |
| CE | HCE2 | sing | 1.09Å | 1.11Å | |
| CZ | CH | sing | 1.53Å | 1.55Å | |
| CZ | N1 | sing | 1.46Å | 1.51Å | |
| CZ | HCZ | sing | 1.09Å | 1.12Å | |
| CH | CS | sing | 1.53Å | 1.54Å | |
| CH | N2 | sing | 1.47Å | 1.48Å | |
| CH | HCH | sing | 1.09Å | 1.12Å | |
| CS | HCS1 | sing | 1.09Å | 1.12Å | |
| CS | HCS2 | sing | 1.09Å | 1.11Å | |
| CS | HCS3 | sing | 1.09Å | 1.11Å | |
| N1 | CN1 | sing | 1.35Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| CN1 | O11 | sing | 1.35Å | 1.45Å | |
| CN1 | O12 | doub | 1.21Å | 1.25Å | |
| O11 | AL | sing | 1.76Å | 1.87Å | |
| N2 | HN21 | sing | 1.01Å | 1.02Å | |
| N2 | HN22 | sing | 1.01Å | 1.02Å | |
| AL | F1 | sing | 1.71Å | 1.60Å | |
| AL | F2 | sing | 1.71Å | 1.60Å | |
| AL | F3 | sing | 1.71Å | 1.62Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | CA | CB | 105.1° | 109.5° |
| C | CA | HCA1 | 113.8° | 109.5° |
| C | CA | HCA2 | 113.8° | 109.4° |
| CA | C | OI1 | 118.5° | 120.0° |
| CA | C | OI2 | 117.1° | 120.0° |
| CB | CA | HCA1 | 113.8° | 109.5° |
| CB | CA | HCA2 | 113.8° | 109.4° |
| CA | CB | CG | 114.2° | 109.5° |
| CA | CB | HCB1 | 110.5° | 109.5° |
| CA | CB | HCB2 | 110.5° | 109.4° |
| HCA1 | CA | HCA2 | 96.7° | 109.6° |
| OI1 | C | OI2 | 124.3° | 120.0° |
| C | OI2 | HI2 | 117.1° | 120.0° |
| CG | CB | HCB1 | 110.5° | 109.5° |
| CG | CB | HCB2 | 110.5° | 109.4° |
| CB | CG | CD | 108.2° | 109.5° |
| CB | CG | HCG1 | 112.7° | 109.5° |
| CB | CG | HCG2 | 112.7° | 109.4° |
| HCB1 | CB | HCB2 | 99.7° | 109.5° |
| CD | CG | HCG1 | 112.7° | 109.5° |
| CD | CG | HCG2 | 112.7° | 109.5° |
| CG | CD | CE | 105.5° | 109.5° |
| CG | CD | HCD1 | 113.7° | 109.5° |
| CG | CD | HCD2 | 113.7° | 109.4° |
| HCG1 | CG | HCG2 | 97.8° | 109.4° |
| CE | CD | HCD1 | 113.7° | 109.5° |
| CE | CD | HCD2 | 113.7° | 109.4° |
| CD | CE | CZ | 116.9° | 109.5° |
| CD | CE | HCE1 | 109.5° | 109.5° |
| CD | CE | HCE2 | 109.5° | 109.4° |
| HCD1 | CD | HCD2 | 96.7° | 109.5° |
| CZ | CE | HCE1 | 109.5° | 109.5° |
| CZ | CE | HCE2 | 109.5° | 109.5° |
| CE | CZ | CH | 108.6° | 109.5° |
| CE | CZ | N1 | 109.7° | 109.5° |
| CE | CZ | HCZ | 110.0° | 109.4° |
| HCE1 | CE | HCE2 | 100.6° | 109.4° |
| CH | CZ | N1 | 109.7° | 109.5° |
| CH | CZ | HCZ | 109.9° | 109.5° |
| CZ | CH | CS | 108.0° | 109.5° |
| CZ | CH | N2 | 101.6° | 109.5° |
| CZ | CH | HCH | 114.0° | 109.4° |
| N1 | CZ | HCZ | 108.9° | 109.4° |
| CZ | N1 | CN1 | 118.2° | 120.1° |
| CZ | N1 | HN1 | 125.2° | 120.0° |
| CS | CH | N2 | 105.3° | 109.5° |
| CS | CH | HCH | 110.8° | 109.5° |
| CH | CS | HCS1 | 108.0° | 109.5° |
| CH | CS | HCS2 | 112.8° | 109.5° |
| CH | CS | HCS3 | 112.7° | 109.6° |
| N2 | CH | HCH | 116.4° | 109.5° |
| CH | N2 | HN21 | 101.6° | 106.7° |
| CH | N2 | HN22 | 115.3° | 106.7° |
| HCS1 | CS | HCS2 | 112.7° | 109.4° |
| HCS1 | CS | HCS3 | 112.8° | 109.5° |
| HCS2 | CS | HCS3 | 97.8° | 109.5° |
| CN1 | N1 | HN1 | 116.6° | 119.9° |
| N1 | CN1 | O11 | 117.0° | 120.0° |
| N1 | CN1 | O12 | 124.1° | 120.0° |
| O11 | CN1 | O12 | 118.8° | 120.0° |
| CN1 | O11 | AL | 139.3° | 120.0° |
| O11 | AL | F1 | 109.6° | 109.4° |
| O11 | AL | F2 | 97.3° | 109.4° |
| O11 | AL | F3 | 129.9° | 109.5° |
| HN21 | N2 | HN22 | 115.2° | 106.7° |
| F1 | AL | F2 | 107.2° | 109.5° |
| F1 | AL | F3 | 106.2° | 109.5° |
| F2 | AL | F3 | 104.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | CA | CB | HCA1 | 125.2° | 120.0° |
| C | CA | CB | HCA2 | 125.2° | 119.9° |
| C | CA | HCA1 | HCA2 | 119.8° | 120.0° |
| CA | C | OI1 | OI2 | 179.2° | 179.9° |
| CA | C | OI2 | HI2 | 180.0° | 179.9° |
| C | CA | CB | CG | 172.1° | 180.0° |
| C | CA | CB | HCB1 | 46.8° | 59.9° |
| C | CA | CB | HCB2 | 62.6° | 60.1° |
| CB | CA | HCA1 | HCA2 | 119.8° | 120.0° |
| CB | CA | C | OI1 | 74.1° | 0.1° |
| CB | CA | C | OI2 | 106.6° | 180.0° |
| CA | CB | CG | HCB1 | 125.3° | 120.1° |
| CA | CB | CG | HCB2 | 125.3° | 119.9° |
| CA | CB | HCB1 | HCB2 | 116.3° | 120.0° |
| CA | CB | CG | CD | 160.3° | 180.0° |
| CA | CB | CG | HCG1 | 35.1° | 59.9° |
| CA | CB | CG | HCG2 | 74.5° | 60.0° |
| HCA1 | CA | C | OI1 | 160.6° | 120.0° |
| HCA1 | CA | C | OI2 | 18.6° | 59.9° |
| HCA1 | CA | CB | CG | 62.6° | 60.0° |
| HCA1 | CA | CB | HCB1 | 172.0° | 180.0° |
| HCA1 | CA | CB | HCB2 | 62.7° | 59.9° |
| HCA2 | CA | C | OI1 | 51.1° | 119.9° |
| HCA2 | CA | C | OI2 | 128.2° | 60.1° |
| HCA2 | CA | CB | CG | 46.9° | 60.2° |
| HCA2 | CA | CB | HCB1 | 78.4° | 59.9° |
| HCA2 | CA | CB | HCB2 | 172.2° | 179.9° |
| OI1 | C | OI2 | HI2 | 0.8° | 0.1° |
| CG | CB | HCB1 | HCB2 | 116.3° | 120.0° |
| CB | CG | CD | HCG1 | 125.2° | 120.1° |
| CB | CG | CD | HCG2 | 125.2° | 120.0° |
| CB | CG | HCG1 | HCG2 | 118.6° | 120.0° |
| CB | CG | CD | CE | 172.0° | 180.0° |
| CB | CG | CD | HCD1 | 62.7° | 59.9° |
| CB | CG | CD | HCD2 | 46.7° | 60.1° |
| HCB1 | CB | CG | CD | 74.4° | 59.9° |
| HCB1 | CB | CG | HCG1 | 160.4° | 180.0° |
| HCB1 | CB | CG | HCG2 | 50.8° | 60.1° |
| HCB2 | CB | CG | CD | 35.0° | 60.1° |
| HCB2 | CB | CG | HCG1 | 90.2° | 60.0° |
| HCB2 | CB | CG | HCG2 | 160.3° | 179.9° |
| CD | CG | HCG1 | HCG2 | 118.6° | 119.9° |
| CG | CD | CE | HCD1 | 125.3° | 120.1° |
| CG | CD | CE | HCD2 | 125.3° | 119.9° |
| CG | CD | HCD1 | HCD2 | 119.6° | 119.9° |
| CG | CD | CE | CZ | 177.1° | 180.0° |
| CG | CD | CE | HCE1 | 51.8° | 59.9° |
| CG | CD | CE | HCE2 | 57.7° | 60.0° |
| HCG1 | CG | CD | CE | 46.8° | 59.9° |
| HCG1 | CG | CD | HCD1 | 172.1° | 180.0° |
| HCG1 | CG | CD | HCD2 | 78.5° | 60.0° |
| HCG2 | CG | CD | CE | 62.7° | 60.0° |
| HCG2 | CG | CD | HCD1 | 62.5° | 60.1° |
| HCG2 | CG | CD | HCD2 | 171.9° | 179.9° |
| CE | CD | HCD1 | HCD2 | 119.6° | 120.0° |
| CD | CE | CZ | HCE1 | 125.3° | 120.1° |
| CD | CE | CZ | HCE2 | 125.3° | 120.0° |
| CD | CE | HCE1 | HCE2 | 115.3° | 119.9° |
| CD | CE | CZ | CH | 61.1° | 180.0° |
| CD | CE | CZ | N1 | 179.0° | 59.9° |
| CD | CE | CZ | HCZ | 59.3° | 60.0° |
| HCD1 | CD | CE | CZ | 57.6° | 59.9° |
| HCD1 | CD | CE | HCE1 | 177.1° | 180.0° |
| HCD1 | CD | CE | HCE2 | 67.6° | 60.1° |
| HCD2 | CD | CE | CZ | 51.8° | 60.1° |
| HCD2 | CD | CE | HCE1 | 73.5° | 60.0° |
| HCD2 | CD | CE | HCE2 | 177.0° | 179.9° |
| CZ | CE | HCE1 | HCE2 | 115.3° | 120.0° |
| CE | CZ | CH | N1 | 119.9° | 120.1° |
| CE | CZ | CH | HCZ | 120.4° | 119.9° |
| CE | CZ | N1 | HCZ | 120.4° | 119.9° |
| CE | CZ | CH | CS | 54.9° | 180.0° |
| CE | CZ | CH | N2 | 165.3° | 59.9° |
| CE | CZ | CH | HCH | 68.7° | 60.1° |
| CE | CZ | N1 | CN1 | 130.6° | 149.9° |
| CE | CZ | N1 | HN1 | 49.5° | 30.0° |
| HCE1 | CE | CZ | CH | 173.7° | 59.9° |
| HCE1 | CE | CZ | N1 | 53.8° | 180.0° |
| HCE1 | CE | CZ | HCZ | 66.0° | 60.1° |
| HCE2 | CE | CZ | CH | 64.2° | 60.0° |
| HCE2 | CE | CZ | N1 | 55.7° | 60.1° |
| HCE2 | CE | CZ | HCZ | 175.4° | 180.0° |
| CH | CZ | N1 | HCZ | 120.4° | 120.0° |
| CZ | CH | CS | N2 | 107.9° | 120.1° |
| CZ | CH | CS | HCH | 125.5° | 119.9° |
| CZ | CH | N2 | HCH | 124.4° | 119.9° |
| CZ | CH | CS | HCS1 | 180.0° | 180.0° |
| CZ | CH | CS | HCS2 | 54.8° | 60.1° |
| CZ | CH | CS | HCS3 | 54.8° | 59.9° |
| CH | CZ | N1 | CN1 | 110.2° | 90.0° |
| CH | CZ | N1 | HN1 | 69.7° | 90.0° |
| CZ | CH | N2 | HN21 | 179.9° | 60.0° |
| CZ | CH | N2 | HN22 | 54.8° | 173.8° |
| N1 | CZ | CH | CS | 65.0° | 59.9° |
| N1 | CZ | CH | N2 | 45.4° | 180.0° |
| N1 | CZ | CH | HCH | 171.4° | 60.0° |
| CZ | N1 | CN1 | HN1 | 179.9° | 180.0° |
| CZ | N1 | CN1 | O11 | 11.2° | 179.9° |
| CZ | N1 | CN1 | O12 | 170.3° | 0.1° |
| HCZ | CZ | CH | CS | 175.3° | 60.1° |
| HCZ | CZ | CH | N2 | 74.3° | 60.0° |
| HCZ | CZ | CH | HCH | 51.7° | 180.0° |
| HCZ | CZ | N1 | CN1 | 10.2° | 30.0° |
| HCZ | CZ | N1 | HN1 | 169.9° | 150.0° |
| CS | CH | N2 | HCH | 123.1° | 120.0° |
| CH | CS | HCS1 | HCS2 | 125.3° | 119.9° |
| CH | CS | HCS1 | HCS3 | 125.2° | 120.1° |
| CH | CS | HCS2 | HCS3 | 118.7° | 120.1° |
| CS | CH | N2 | HN21 | 67.5° | 60.0° |
| CS | CH | N2 | HN22 | 57.8° | 53.7° |
| N2 | CH | CS | HCS1 | 72.1° | 59.9° |
| N2 | CH | CS | HCS2 | 53.1° | 60.0° |
| N2 | CH | CS | HCS3 | 162.7° | 180.0° |
| CH | N2 | HN21 | HN22 | 125.3° | 113.8° |
| HCH | CH | CS | HCS1 | 54.5° | 60.1° |
| HCH | CH | CS | HCS2 | 179.7° | 180.0° |
| HCH | CH | CS | HCS3 | 70.7° | 60.0° |
| HCH | CH | N2 | HN21 | 55.5° | 179.9° |
| HCH | CH | N2 | HN22 | 179.2° | 66.3° |
| HCS1 | CS | HCS2 | HCS3 | 118.7° | 120.0° |
| N1 | CN1 | O11 | O12 | 178.6° | 179.8° |
| N1 | CN1 | O11 | AL | 65.8° | 180.0° |
| HN1 | N1 | CN1 | O11 | 168.8° | 0.1° |
| HN1 | N1 | CN1 | O12 | 9.6° | 180.0° |
| CN1 | O11 | AL | F1 | 116.2° | 179.9° |
| CN1 | O11 | AL | F2 | 5.0° | 60.1° |
| CN1 | O11 | AL | F3 | 110.6° | 60.0° |
| O12 | CN1 | O11 | AL | 115.6° | 0.1° |
| O11 | AL | F1 | F2 | 104.6° | 119.9° |
| O11 | AL | F1 | F3 | 144.4° | 120.0° |
| O11 | AL | F2 | F3 | 134.4° | 120.1° |
| F1 | AL | F2 | F3 | 112.4° | 120.0° |
