DPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | HA1 | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| C | OI1 | sing | 1.34Å | 1.26Å | |
| C | OI2 | doub | 1.21Å | 1.25Å | |
| OI1 | HO1 | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | CD | sing | 1.53Å | 1.55Å | |
| CG | HG1 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CD | CE | sing | 1.53Å | 1.56Å | |
| CD | HD1 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CE | CZ | sing | 1.53Å | 1.50Å | |
| CE | HE1 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CZ | CH | sing | 1.53Å | 1.54Å | |
| CZ | N1 | sing | 1.47Å | 1.70Å | |
| CZ | HZ | sing | 1.09Å | 1.10Å | |
| CH | CS | sing | 1.53Å | 1.54Å | |
| CH | N2 | sing | 1.47Å | 1.52Å | |
| CH | HH | sing | 1.09Å | 1.10Å | |
| CS | HS1 | sing | 1.09Å | 1.10Å | |
| CS | HS2 | sing | 1.09Å | 1.10Å | |
| CS | HS3 | sing | 1.09Å | 1.10Å | |
| N1 | CN1 | sing | 1.35Å | 1.40Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| CN1 | O12 | doub | 1.21Å | 1.29Å | |
| CN1 | O1B | sing | 1.35Å | 1.74Å | |
| O2B | PB | doub | 1.48Å | 1.44Å | |
| PB | O1B | sing | 1.61Å | 1.84Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| PB | O2A | sing | 1.61Å | 1.54Å | |
| O3B | HO3 | sing | 0.97Å | 0.95Å | |
| O2A | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | CA | CB | 106.6° | 109.4° |
| C | CA | HA1 | 111.1° | 109.5° |
| C | CA | HA2 | 110.4° | 109.5° |
| CA | C | OI1 | 118.7° | 120.0° |
| CA | C | OI2 | 115.6° | 120.0° |
| CB | CA | HA1 | 111.1° | 109.5° |
| CB | CA | HA2 | 110.5° | 109.5° |
| CA | CB | CG | 111.9° | 109.4° |
| CA | CB | HB1 | 108.1° | 109.5° |
| CA | CB | HB2 | 108.7° | 109.5° |
| HA1 | CA | HA2 | 107.2° | 109.5° |
| OI1 | C | OI2 | 125.3° | 120.0° |
| C | OI1 | HO1 | 109.5° | 119.9° |
| CG | CB | HB1 | 108.1° | 109.4° |
| CG | CB | HB2 | 108.7° | 109.4° |
| CB | CG | CD | 115.7° | 109.5° |
| CB | CG | HG1 | 106.0° | 109.5° |
| CB | CG | HG2 | 107.4° | 109.5° |
| HB1 | CB | HB2 | 111.4° | 109.5° |
| CD | CG | HG1 | 106.0° | 109.5° |
| CD | CG | HG2 | 107.4° | 109.5° |
| CG | CD | CE | 110.0° | 109.5° |
| CG | CD | HD1 | 109.2° | 109.5° |
| CG | CD | HD2 | 109.3° | 109.5° |
| HG1 | CG | HG2 | 114.5° | 109.5° |
| CE | CD | HD1 | 109.1° | 109.5° |
| CE | CD | HD2 | 109.3° | 109.5° |
| CD | CE | CZ | 113.6° | 109.4° |
| CD | CE | HE1 | 107.2° | 109.4° |
| CD | CE | HE2 | 108.1° | 109.4° |
| HD1 | CD | HD2 | 109.9° | 109.5° |
| CZ | CE | HE1 | 107.2° | 109.5° |
| CZ | CE | HE2 | 108.1° | 109.5° |
| CE | CZ | CH | 123.8° | 109.5° |
| CE | CZ | N1 | 103.7° | 109.5° |
| CE | CZ | HZ | 106.9° | 109.5° |
| HE1 | CE | HE2 | 112.8° | 109.5° |
| CH | CZ | N1 | 116.9° | 109.4° |
| CH | CZ | HZ | 89.3° | 109.4° |
| CZ | CH | CS | 108.6° | 109.5° |
| CZ | CH | N2 | 106.9° | 109.5° |
| CZ | CH | HH | 110.3° | 109.5° |
| N1 | CZ | HZ | 115.8° | 109.5° |
| CZ | N1 | CN1 | 114.1° | 120.0° |
| CZ | N1 | HN1 | 122.9° | 120.0° |
| CS | CH | N2 | 104.8° | 109.4° |
| CS | CH | HH | 112.2° | 109.5° |
| CH | CS | HS1 | 109.5° | 109.5° |
| CH | CS | HS2 | 109.5° | 109.4° |
| CH | CS | HS3 | 109.5° | 109.5° |
| N2 | CH | HH | 113.8° | 109.4° |
| CH | N2 | HN21 | 109.4° | 106.7° |
| CH | N2 | HN22 | 109.5° | 106.6° |
| HS1 | CS | HS2 | 109.5° | 109.5° |
| HS1 | CS | HS3 | 109.4° | 109.5° |
| HS2 | CS | HS3 | 109.5° | 109.4° |
| CN1 | N1 | HN1 | 123.0° | 120.0° |
| N1 | CN1 | O12 | 111.8° | 120.0° |
| N1 | CN1 | O1B | 124.4° | 120.0° |
| HN21 | N2 | HN22 | 109.5° | 106.7° |
| O12 | CN1 | O1B | 119.5° | 120.0° |
| CN1 | O1B | PB | 130.4° | 120.0° |
| O2B | PB | O1B | 98.1° | 109.5° |
| O2B | PB | O3B | 108.9° | 109.5° |
| O2B | PB | O2A | 112.7° | 109.5° |
| O1B | PB | O3B | 102.9° | 109.5° |
| O1B | PB | O2A | 116.9° | 109.5° |
| O3B | PB | O2A | 115.6° | 109.5° |
| PB | O3B | HO3 | 109.5° | 106.8° |
| PB | O2A | HO2 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | CA | CB | HA1 | 121.1° | 120.0° |
| C | CA | CB | HA2 | 120.0° | 120.0° |
| C | CA | HA1 | HA2 | 120.7° | 120.0° |
| CA | C | OI1 | OI2 | 171.8° | 180.0° |
| CA | C | OI1 | HO1 | 171.8° | 179.9° |
| C | CA | CB | CG | 175.2° | 180.0° |
| C | CA | CB | HB1 | 56.2° | 60.0° |
| C | CA | CB | HB2 | 64.8° | 60.1° |
| CB | CA | HA1 | HA2 | 120.8° | 120.0° |
| CB | CA | C | OI1 | 69.2° | 180.0° |
| CB | CA | C | OI2 | 103.4° | 0.0° |
| CA | CB | CG | HB1 | 118.9° | 120.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | HB1 | HB2 | 119.3° | 120.1° |
| CA | CB | CG | CD | 171.9° | 180.0° |
| CA | CB | CG | HG1 | 70.9° | 60.0° |
| CA | CB | CG | HG2 | 52.0° | 60.0° |
| HA1 | CA | C | OI1 | 51.9° | 60.0° |
| HA1 | CA | C | OI2 | 135.5° | 120.0° |
| HA1 | CA | CB | CG | 63.6° | 60.0° |
| HA1 | CA | CB | HB1 | 177.4° | 180.0° |
| HA1 | CA | CB | HB2 | 56.4° | 59.9° |
| HA2 | CA | C | OI1 | 170.8° | 60.0° |
| HA2 | CA | C | OI2 | 16.6° | 120.0° |
| HA2 | CA | CB | CG | 55.2° | 60.0° |
| HA2 | CA | CB | HB1 | 63.8° | 60.0° |
| HA2 | CA | CB | HB2 | 175.2° | 179.9° |
| OI2 | C | OI1 | HO1 | 0.0° | 0.0° |
| CG | CB | HB1 | HB2 | 119.3° | 120.0° |
| CB | CG | CD | HG1 | 117.2° | 120.0° |
| CB | CG | CD | HG2 | 120.0° | 120.0° |
| CB | CG | HG1 | HG2 | 118.3° | 120.0° |
| CB | CG | CD | CE | 179.9° | 180.0° |
| CB | CG | CD | HD1 | 60.2° | 60.0° |
| CB | CG | CD | HD2 | 60.1° | 60.0° |
| HB1 | CB | CG | CD | 53.0° | 60.0° |
| HB1 | CB | CG | HG1 | 170.1° | 180.0° |
| HB1 | CB | CG | HG2 | 67.0° | 60.0° |
| HB2 | CB | CG | CD | 68.1° | 60.0° |
| HB2 | CB | CG | HG1 | 49.1° | 60.0° |
| HB2 | CB | CG | HG2 | 172.0° | 180.0° |
| CD | CG | HG1 | HG2 | 118.2° | 120.0° |
| CG | CD | CE | HD1 | 119.8° | 120.0° |
| CG | CD | CE | HD2 | 120.0° | 120.0° |
| CG | CD | HD1 | HD2 | 119.9° | 120.0° |
| CG | CD | CE | CZ | 177.2° | 180.0° |
| CG | CD | CE | HE1 | 64.6° | 60.0° |
| CG | CD | CE | HE2 | 57.2° | 60.0° |
| HG1 | CG | CD | CE | 62.9° | 60.0° |
| HG1 | CG | CD | HD1 | 177.3° | 180.0° |
| HG1 | CG | CD | HD2 | 57.1° | 60.0° |
| HG2 | CG | CD | CE | 59.9° | 60.0° |
| HG2 | CG | CD | HD1 | 59.8° | 60.0° |
| HG2 | CG | CD | HD2 | 179.9° | 180.0° |
| CE | CD | HD1 | HD2 | 119.8° | 120.0° |
| CD | CE | CZ | HE1 | 118.2° | 119.9° |
| CD | CE | CZ | HE2 | 120.0° | 120.0° |
| CD | CE | HE1 | HE2 | 118.9° | 120.0° |
| CD | CE | CZ | CH | 41.6° | 175.0° |
| CD | CE | CZ | N1 | 178.0° | 65.0° |
| CD | CE | CZ | HZ | 59.2° | 55.0° |
| HD1 | CD | CE | CZ | 57.5° | 60.0° |
| HD1 | CD | CE | HE1 | 175.6° | 180.0° |
| HD1 | CD | CE | HE2 | 62.5° | 60.0° |
| HD2 | CD | CE | CZ | 62.8° | 60.0° |
| HD2 | CD | CE | HE1 | 55.4° | 60.0° |
| HD2 | CD | CE | HE2 | 177.2° | 180.0° |
| CZ | CE | HE1 | HE2 | 118.9° | 120.1° |
| CE | CZ | CH | N1 | 131.3° | 120.0° |
| CE | CZ | CH | HZ | 109.9° | 120.0° |
| CE | CZ | N1 | HZ | 116.7° | 120.1° |
| CE | CZ | CH | CS | 70.8° | 180.0° |
| CE | CZ | CH | N2 | 176.6° | 60.0° |
| CE | CZ | CH | HH | 52.5° | 60.0° |
| CE | CZ | N1 | CN1 | 121.6° | 155.0° |
| CE | CZ | N1 | HN1 | 58.4° | 24.9° |
| HE1 | CE | CZ | CH | 76.6° | 55.1° |
| HE1 | CE | CZ | N1 | 59.8° | 175.0° |
| HE1 | CE | CZ | HZ | 177.4° | 64.9° |
| HE2 | CE | CZ | CH | 161.5° | 65.0° |
| HE2 | CE | CZ | N1 | 62.0° | 54.9° |
| HE2 | CE | CZ | HZ | 60.7° | 175.0° |
| CH | CZ | N1 | HZ | 103.3° | 120.0° |
| CZ | CH | CS | N2 | 113.9° | 120.0° |
| CZ | CH | CS | HH | 122.2° | 120.0° |
| CZ | CH | N2 | HH | 122.0° | 120.0° |
| CZ | CH | CS | HS1 | 173.7° | 60.0° |
| CZ | CH | CS | HS2 | 53.7° | 60.1° |
| CZ | CH | CS | HS3 | 66.3° | 180.0° |
| CH | CZ | N1 | CN1 | 98.4° | 85.0° |
| CH | CZ | N1 | HN1 | 81.6° | 95.1° |
| CZ | CH | N2 | HN21 | 8.3° | 180.0° |
| CZ | CH | N2 | HN22 | 111.7° | 66.2° |
| N1 | CZ | CH | CS | 60.5° | 60.0° |
| N1 | CZ | CH | N2 | 52.1° | 180.0° |
| N1 | CZ | CH | HH | 176.2° | 60.0° |
| CZ | N1 | CN1 | HN1 | 180.0° | 179.9° |
| CZ | N1 | CN1 | O12 | 179.6° | 0.0° |
| CZ | N1 | CN1 | O1B | 23.0° | 179.9° |
| HZ | CZ | CH | CS | 179.3° | 60.0° |
| HZ | CZ | CH | N2 | 66.7° | 60.0° |
| HZ | CZ | CH | HH | 57.4° | 180.0° |
| HZ | CZ | N1 | CN1 | 4.9° | 35.0° |
| HZ | CZ | N1 | HN1 | 175.1° | 145.0° |
| CS | CH | N2 | HH | 122.9° | 120.0° |
| CH | CS | HS1 | HS2 | 120.0° | 120.0° |
| CH | CS | HS1 | HS3 | 120.0° | 120.0° |
| CH | CS | HS2 | HS3 | 120.1° | 120.0° |
| CS | CH | N2 | HN21 | 106.8° | 60.0° |
| CS | CH | N2 | HN22 | 133.1° | 173.8° |
| N2 | CH | CS | HS1 | 72.3° | 60.0° |
| N2 | CH | CS | HS2 | 167.6° | 180.0° |
| N2 | CH | CS | HS3 | 47.6° | 60.0° |
| CH | N2 | HN21 | HN22 | 120.0° | 113.7° |
| HH | CH | CS | HS1 | 51.6° | NaN° |
| HH | CH | CS | HS2 | 68.5° | 60.0° |
| HH | CH | CS | HS3 | 171.5° | 60.0° |
| HH | CH | N2 | HN21 | 130.3° | 60.0° |
| HH | CH | N2 | HN22 | 10.2° | 53.8° |
| HS1 | CS | HS2 | HS3 | 119.9° | 120.0° |
| N1 | CN1 | O12 | O1B | 157.8° | 179.9° |
| N1 | CN1 | O1B | PB | 72.7° | 180.0° |
| HN1 | N1 | CN1 | O12 | 0.4° | 179.9° |
| HN1 | N1 | CN1 | O1B | 156.9° | 0.0° |
| O12 | CN1 | O1B | PB | 132.4° | 0.1° |
| CN1 | O1B | PB | O2B | 129.4° | 55.0° |
| CN1 | O1B | PB | O3B | 17.8° | 65.0° |
| CN1 | O1B | PB | O2A | 110.0° | 175.0° |
| O2B | PB | O1B | O3B | 111.6° | 120.0° |
| O2B | PB | O1B | O2A | 120.6° | 120.0° |
| O2B | PB | O3B | O2A | 128.0° | 120.0° |
| O2B | PB | O3B | HO3 | 117.5° | 179.9° |
| O2B | PB | O2A | HO2 | 66.8° | 60.0° |
| O1B | PB | O3B | O2A | 128.6° | 120.0° |
| O1B | PB | O3B | HO3 | 139.1° | 60.0° |
| O1B | PB | O2A | HO2 | 45.7° | 180.0° |
| O3B | PB | O2A | HO2 | 167.1° | 60.0° |
| O2A | PB | O3B | HO3 | 10.5° | 60.0° |
