DDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C3 | sing | 1.34Å | 1.25Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å | |
| C3 | O32 | doub | 1.21Å | 1.25Å | |
| C3 | CA4 | sing | 1.51Å | 1.57Å | |
| CA4 | CB2 | sing | 1.53Å | 1.54Å | |
| CA4 | N3 | sing | 1.51Å | 1.43Å | |
| CA4 | HA4 | sing | 1.09Å | 1.10Å | |
| CB2 | CG2 | sing | 1.50Å | 1.54Å | |
| CB2 | HB21 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| CG2 | CD1 | sing | 1.47Å | 1.59Å | |
| CG2 | HG21 | sing | 1.09Å | 1.10Å | |
| CG2 | HG22 | sing | 1.09Å | 1.10Å | |
| CD1 | OE1 | doub | 1.21Å | 1.26Å | |
| CD1 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | CA2 | sing | 1.49Å | 1.51Å | |
| N2 | CA3 | sing | 1.41Å | 1.49Å | |
| CA3 | N3 | sing | 1.46Å | 1.48Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| N3 | CD2 | sing | 1.50Å | 1.50Å | |
| CD2 | SD | sing | 1.79Å | 1.87Å | |
| CD2 | HD21 | sing | 1.09Å | 1.10Å | |
| CD2 | HD22 | sing | 1.09Å | 1.10Å | |
| SD | CB1 | sing | 1.81Å | 1.78Å | |
| CB1 | CA2 | sing | 1.47Å | 1.62Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CA2 | C2 | sing | 1.51Å | 1.58Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | doub | 1.21Å | 1.25Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | CA1 | sing | 1.46Å | 1.49Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| CA1 | C1 | sing | 1.51Å | 1.52Å | |
| CA1 | HA11 | sing | 1.09Å | 1.10Å | |
| CA1 | HA12 | sing | 1.09Å | 1.10Å | |
| C1 | O12 | doub | 1.21Å | 1.27Å | |
| C1 | O11 | sing | 1.34Å | 1.27Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O31 | HO31 | 109.5° | 117.0° |
| O31 | C3 | O32 | 121.3° | 120.0° |
| O31 | C3 | CA4 | 117.3° | 120.0° |
| O32 | C3 | CA4 | 121.3° | 120.0° |
| C3 | CA4 | CB2 | 114.7° | 109.4° |
| C3 | CA4 | N3 | 106.7° | 109.5° |
| C3 | CA4 | HA4 | 110.2° | 109.5° |
| CB2 | CA4 | N3 | 115.6° | 109.5° |
| CB2 | CA4 | HA4 | 100.1° | 109.4° |
| CA4 | CB2 | CG2 | 113.1° | 113.3° |
| CA4 | CB2 | HB21 | 108.3° | 108.7° |
| CA4 | CB2 | HB22 | 107.5° | 108.8° |
| N3 | CA4 | HA4 | 109.3° | 109.5° |
| CA4 | N3 | CA3 | 117.2° | 105.1° |
| CA4 | N3 | CD2 | 115.3° | 100.7° |
| CG2 | CB2 | HB21 | 108.3° | 108.7° |
| CG2 | CB2 | HB22 | 107.4° | 108.7° |
| CB2 | CG2 | CD1 | 105.7° | 121.6° |
| CB2 | CG2 | HG21 | 110.7° | 107.0° |
| CB2 | CG2 | HG22 | 111.5° | 107.0° |
| HB21 | CB2 | HB22 | 112.3° | 108.6° |
| CD1 | CG2 | HG21 | 110.7° | 107.0° |
| CD1 | CG2 | HG22 | 111.6° | 107.0° |
| CG2 | CD1 | OE1 | 120.0° | 120.1° |
| CG2 | CD1 | N2 | 117.5° | 119.7° |
| HG21 | CG2 | HG22 | 106.6° | 106.5° |
| OE1 | CD1 | N2 | 122.5° | 120.2° |
| CD1 | N2 | CA2 | 116.7° | 120.8° |
| CD1 | N2 | CA3 | 120.1° | 116.8° |
| CA2 | N2 | CA3 | 122.5° | 122.4° |
| N2 | CA2 | CB1 | 110.1° | 107.2° |
| N2 | CA2 | C2 | 112.8° | 109.9° |
| N2 | CA2 | HA2 | 107.6° | 109.9° |
| N2 | CA3 | N3 | 106.8° | 119.0° |
| N2 | CA3 | HA31 | 110.4° | 107.5° |
| N2 | CA3 | HA32 | 111.0° | 107.6° |
| N3 | CA3 | HA31 | 110.4° | 107.5° |
| N3 | CA3 | HA32 | 111.0° | 107.5° |
| CA3 | N3 | CD2 | 121.6° | 112.8° |
| HA31 | CA3 | HA32 | 107.4° | 107.2° |
| N3 | CD2 | SD | 111.5° | 112.1° |
| N3 | CD2 | HD21 | 108.8° | 109.0° |
| N3 | CD2 | HD22 | 108.3° | 109.0° |
| SD | CD2 | HD21 | 108.8° | 109.0° |
| SD | CD2 | HD22 | 108.4° | 108.9° |
| CD2 | SD | CB1 | 98.1° | 102.6° |
| HD21 | CD2 | HD22 | 111.0° | 108.9° |
| SD | CB1 | CA2 | 110.8° | 113.1° |
| SD | CB1 | HB11 | 109.0° | 108.7° |
| SD | CB1 | HB12 | 108.8° | 108.8° |
| CA2 | CB1 | HB11 | 109.0° | 108.7° |
| CA2 | CB1 | HB12 | 108.7° | 108.8° |
| CB1 | CA2 | C2 | 112.1° | 109.9° |
| CB1 | CA2 | HA2 | 108.4° | 109.9° |
| HB11 | CB1 | HB12 | 110.5° | 108.7° |
| C2 | CA2 | HA2 | 105.5° | 110.0° |
| CA2 | C2 | O2 | 120.4° | 120.1° |
| CA2 | C2 | N1 | 115.4° | 120.0° |
| O2 | C2 | N1 | 123.9° | 120.0° |
| C2 | N1 | CA1 | 130.5° | 120.0° |
| C2 | N1 | HN1 | 114.7° | 120.0° |
| CA1 | N1 | HN1 | 114.7° | 120.0° |
| N1 | CA1 | C1 | 122.4° | 109.5° |
| N1 | CA1 | HA11 | 105.4° | 109.5° |
| N1 | CA1 | HA12 | 102.3° | 109.5° |
| C1 | CA1 | HA11 | 105.4° | 109.4° |
| C1 | CA1 | HA12 | 102.3° | 109.5° |
| CA1 | C1 | O12 | 118.5° | 119.9° |
| CA1 | C1 | O11 | 112.7° | 120.0° |
| HA11 | CA1 | HA12 | 120.3° | 109.5° |
| O12 | C1 | O11 | 128.6° | 120.0° |
| C1 | O11 | HO11 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C3 | O32 | CA4 | 179.8° | 180.0° |
| O31 | C3 | CA4 | CB2 | 144.5° | 60.0° |
| O31 | C3 | CA4 | N3 | 86.1° | 180.0° |
| O31 | C3 | CA4 | HA4 | 32.4° | 59.9° |
| HO31 | O31 | C3 | O32 | 0.0° | 0.0° |
| HO31 | O31 | C3 | CA4 | 179.8° | 179.9° |
| O32 | C3 | CA4 | CB2 | 35.6° | 120.1° |
| O32 | C3 | CA4 | N3 | 93.7° | 0.0° |
| O32 | C3 | CA4 | HA4 | 147.7° | 120.0° |
| C3 | CA4 | CB2 | N3 | 124.8° | 120.0° |
| C3 | CA4 | CB2 | HA4 | 118.0° | 120.0° |
| C3 | CA4 | N3 | HA4 | 119.2° | 120.0° |
| C3 | CA4 | CB2 | CG2 | 69.1° | 154.4° |
| C3 | CA4 | CB2 | HB21 | 50.9° | 84.6° |
| C3 | CA4 | CB2 | HB22 | 172.4° | 33.4° |
| C3 | CA4 | N3 | CA3 | 69.2° | 148.1° |
| C3 | CA4 | N3 | CD2 | 137.3° | 94.6° |
| CB2 | CA4 | N3 | HA4 | 112.0° | 120.0° |
| CA4 | CB2 | CG2 | HB21 | 120.0° | 120.9° |
| CA4 | CB2 | CG2 | HB22 | 118.4° | 121.1° |
| CA4 | CB2 | HB21 | HB22 | 118.5° | 118.1° |
| CA4 | CB2 | CG2 | CD1 | 81.1° | 38.0° |
| CA4 | CB2 | CG2 | HG21 | 38.9° | 161.1° |
| CA4 | CB2 | CG2 | HG22 | 157.5° | 85.1° |
| CB2 | CA4 | N3 | CA3 | 59.7° | 28.1° |
| CB2 | CA4 | N3 | CD2 | 93.9° | 145.4° |
| N3 | CA4 | CB2 | CG2 | 55.6° | 85.6° |
| N3 | CA4 | CB2 | HB21 | 175.6° | 35.4° |
| N3 | CA4 | CB2 | HB22 | 62.8° | 153.4° |
| CA4 | N3 | CA3 | N2 | 88.2° | 69.2° |
| CA4 | N3 | CA3 | CD2 | 151.8° | 108.8° |
| CA4 | N3 | CA3 | HA31 | 31.8° | 53.1° |
| CA4 | N3 | CA3 | HA32 | 150.7° | 168.3° |
| CA4 | N3 | CD2 | SD | 89.4° | 152.1° |
| CA4 | N3 | CD2 | HD21 | 30.6° | 31.5° |
| CA4 | N3 | CD2 | HD22 | 151.4° | 87.2° |
| HA4 | CA4 | CB2 | CG2 | 172.9° | 34.5° |
| HA4 | CA4 | CB2 | HB21 | 67.1° | 155.4° |
| HA4 | CA4 | CB2 | HB22 | 54.5° | 86.5° |
| HA4 | CA4 | N3 | CA3 | 171.7° | 91.9° |
| HA4 | CA4 | N3 | CD2 | 18.1° | 25.4° |
| CG2 | CB2 | HB21 | HB22 | 118.5° | 118.1° |
| CB2 | CG2 | CD1 | HG21 | 120.0° | 123.1° |
| CB2 | CG2 | CD1 | HG22 | 121.4° | 123.1° |
| CB2 | CG2 | HG21 | HG22 | 121.5° | 114.1° |
| CB2 | CG2 | CD1 | OE1 | 106.6° | 155.9° |
| CB2 | CG2 | CD1 | N2 | 75.8° | 24.1° |
| HB21 | CB2 | CG2 | CD1 | 158.9° | 83.0° |
| HB21 | CB2 | CG2 | HG21 | 81.1° | 40.1° |
| HB21 | CB2 | CG2 | HG22 | 37.5° | 153.9° |
| HB22 | CB2 | CG2 | CD1 | 37.3° | 159.0° |
| HB22 | CB2 | CG2 | HG21 | 157.3° | 77.9° |
| HB22 | CB2 | CG2 | HG22 | 84.1° | 35.9° |
| CD1 | CG2 | HG21 | HG22 | 121.5° | 114.2° |
| CG2 | CD1 | OE1 | N2 | 177.5° | 180.0° |
| CG2 | CD1 | N2 | CA2 | 174.4° | 175.3° |
| CG2 | CD1 | N2 | CA3 | 3.8° | 2.0° |
| HG21 | CG2 | CD1 | OE1 | 133.4° | 81.0° |
| HG21 | CG2 | CD1 | N2 | 44.2° | 99.0° |
| HG22 | CG2 | CD1 | OE1 | 14.8° | 32.8° |
| HG22 | CG2 | CD1 | N2 | 162.8° | 147.2° |
| OE1 | CD1 | N2 | CA2 | 8.1° | 4.7° |
| OE1 | CD1 | N2 | CA3 | 178.7° | 178.1° |
| CD1 | N2 | CA2 | CA3 | 170.4° | 177.1° |
| CD1 | N2 | CA3 | N3 | 71.4° | 82.7° |
| CD1 | N2 | CA3 | HA31 | 48.6° | 39.7° |
| CD1 | N2 | CA3 | HA32 | 167.5° | 154.8° |
| CD1 | N2 | CA2 | CB1 | 104.5° | 104.8° |
| CD1 | N2 | CA2 | C2 | 129.5° | 135.8° |
| CD1 | N2 | CA2 | HA2 | 13.6° | 14.6° |
| CA2 | N2 | CA3 | N3 | 98.6° | 100.1° |
| CA2 | N2 | CA3 | HA31 | 141.4° | 137.5° |
| CA2 | N2 | CA3 | HA32 | 22.4° | 22.4° |
| N2 | CA2 | CB1 | SD | 30.4° | 58.5° |
| N2 | CA2 | CB1 | C2 | 126.4° | 119.4° |
| N2 | CA2 | CB1 | HA2 | 117.5° | 119.4° |
| N2 | CA2 | CB1 | HB11 | 150.5° | 62.4° |
| N2 | CA2 | CB1 | HB12 | 89.0° | 179.4° |
| N2 | CA2 | C2 | HA2 | 117.2° | 121.2° |
| N2 | CA2 | C2 | O2 | 21.5° | 8.2° |
| N2 | CA2 | C2 | N1 | 152.7° | 171.9° |
| N2 | CA3 | N3 | HA31 | 120.0° | 122.4° |
| N2 | CA3 | N3 | HA32 | 121.1° | 122.5° |
| N2 | CA3 | HA31 | HA32 | 121.1° | 115.4° |
| N2 | CA3 | N3 | CD2 | 63.6° | 39.5° |
| CA3 | N2 | CA2 | CB1 | 65.9° | 78.1° |
| CA3 | N2 | CA2 | C2 | 60.1° | 41.3° |
| CA3 | N2 | CA2 | HA2 | 176.1° | 162.5° |
| N3 | CA3 | HA31 | HA32 | 121.1° | 115.4° |
| CA3 | N3 | CD2 | SD | 62.8° | 40.6° |
| CA3 | N3 | CD2 | HD21 | 177.2° | 80.0° |
| CA3 | N3 | CD2 | HD22 | 56.3° | 161.3° |
| HA31 | CA3 | N3 | CD2 | 176.4° | 161.9° |
| HA32 | CA3 | N3 | CD2 | 57.5° | 82.9° |
| N3 | CD2 | SD | HD21 | 120.0° | 120.7° |
| N3 | CD2 | SD | HD22 | 119.1° | 120.7° |
| N3 | CD2 | HD21 | HD22 | 119.2° | 118.8° |
| N3 | CD2 | SD | CB1 | 81.8° | 88.1° |
| SD | CD2 | HD21 | HD22 | 119.2° | 118.7° |
| CD2 | SD | CB1 | CA2 | 85.4° | 78.1° |
| CD2 | SD | CB1 | HB11 | 154.5° | 42.8° |
| CD2 | SD | CB1 | HB12 | 34.0° | 161.0° |
| HD21 | CD2 | SD | CB1 | 158.2° | 32.6° |
| HD22 | CD2 | SD | CB1 | 37.4° | 151.2° |
| SD | CB1 | CA2 | HB11 | 120.0° | 120.9° |
| SD | CB1 | CA2 | HB12 | 119.5° | 120.9° |
| SD | CB1 | HB11 | HB12 | 119.5° | 118.2° |
| SD | CB1 | CA2 | C2 | 156.9° | 60.9° |
| SD | CB1 | CA2 | HA2 | 87.1° | 177.9° |
| CA2 | CB1 | HB11 | HB12 | 119.4° | 118.2° |
| CB1 | CA2 | C2 | HA2 | 117.8° | 121.1° |
| CB1 | CA2 | C2 | O2 | 103.4° | 125.9° |
| CB1 | CA2 | C2 | N1 | 82.4° | 54.2° |
| HB11 | CB1 | CA2 | C2 | 83.1° | 178.2° |
| HB11 | CB1 | CA2 | HA2 | 32.9° | 57.0° |
| HB12 | CB1 | CA2 | C2 | 37.4° | 60.0° |
| HB12 | CB1 | CA2 | HA2 | 153.4° | 61.2° |
| CA2 | C2 | O2 | N1 | 173.7° | 179.9° |
| CA2 | C2 | N1 | CA1 | 177.8° | 179.9° |
| CA2 | C2 | N1 | HN1 | 2.2° | 0.1° |
| HA2 | CA2 | C2 | O2 | 138.8° | 113.0° |
| HA2 | CA2 | C2 | N1 | 35.4° | 66.9° |
| O2 | C2 | N1 | CA1 | 8.2° | 0.0° |
| O2 | C2 | N1 | HN1 | 171.7° | 180.0° |
| C2 | N1 | CA1 | HN1 | 180.0° | 180.0° |
| C2 | N1 | CA1 | C1 | 65.2° | 180.0° |
| C2 | N1 | CA1 | HA11 | 174.7° | 60.0° |
| C2 | N1 | CA1 | HA12 | 48.2° | 60.0° |
| N1 | CA1 | C1 | HA11 | 120.0° | 120.0° |
| N1 | CA1 | C1 | HA12 | 113.4° | 120.0° |
| N1 | CA1 | HA11 | HA12 | 114.6° | 120.0° |
| N1 | CA1 | C1 | O12 | 53.2° | 0.0° |
| N1 | CA1 | C1 | O11 | 132.0° | 180.0° |
| HN1 | N1 | CA1 | C1 | 114.8° | 0.0° |
| HN1 | N1 | CA1 | HA11 | 5.3° | 120.0° |
| HN1 | N1 | CA1 | HA12 | 131.8° | 120.0° |
| C1 | CA1 | HA11 | HA12 | 114.6° | 120.0° |
| CA1 | C1 | O12 | O11 | 173.8° | 180.0° |
| CA1 | C1 | O11 | HO11 | 174.1° | 180.0° |
| HA11 | CA1 | C1 | O12 | 66.8° | 120.0° |
| HA11 | CA1 | C1 | O11 | 107.9° | 60.0° |
| HA12 | CA1 | C1 | O12 | 166.7° | 120.0° |
| HA12 | CA1 | C1 | O11 | 18.6° | 60.0° |
| O12 | C1 | O11 | HO11 | 0.0° | 0.0° |
