DDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.44Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | C | sing | 1.52Å | 1.54Å | |
| CA | CB | sing | 1.55Å | 1.52Å | |
| CA | HA | sing | 1.10Å | 1.11Å | |
| C | O | doub | 1.23Å | 1.23Å | |
| C | OXT | sing | 1.35Å | 130.28Å | |
| CB | CG | sing | 1.47Å | 1.49Å | |
| CB | HB2 | sing | 1.11Å | 1.12Å | |
| CB | HB3 | sing | 1.11Å | 1.11Å | |
| CG | ND1 | sing | 1.37Å | 1.37Å | Aromatic |
| CG | CD2 | doub | 1.37Å | 1.33Å | Aromatic |
| ND1 | CE1 | doub | 1.29Å | 1.35Å | Aromatic |
| CD2 | NE2 | sing | 1.37Å | 1.36Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | NE2 | sing | 1.35Å | 1.40Å | Aromatic |
| CE1 | CAT | sing | 1.51Å | 1.55Å | |
| NE2 | HE2 | sing | 1.01Å | 1.02Å | |
| NAD | CBI | sing | 1.38Å | 1.34Å | |
| NAD | HAD1 | sing | 1.02Å | 1.02Å | |
| NAD | HAD2 | sing | 1.01Å | 1.02Å | |
| CBI | OAG | doub | 1.23Å | 1.26Å | |
| CBI | CBW | sing | 1.52Å | 1.54Å | |
| CBW | NCB | sing | 1.49Å | 1.54Å | |
| CBW | CAU | sing | 1.53Å | 1.51Å | |
| CBW | HBW | sing | 1.09Å | 1.12Å | |
| NCB | CAB | sing | 1.53Å | 1.50Å | |
| NCB | CAC | sing | 1.53Å | 1.47Å | |
| NCB | CAA | sing | 1.53Å | 1.47Å | |
| CAB | HAB1 | sing | 1.09Å | 1.11Å | |
| CAB | HAB2 | sing | 1.09Å | 1.12Å | |
| CAB | HAB3 | sing | 1.09Å | 1.11Å | |
| CAC | HAC1 | sing | 1.09Å | 1.11Å | |
| CAC | HAC2 | sing | 1.09Å | 1.12Å | |
| CAC | HAC3 | sing | 1.09Å | 1.12Å | |
| CAA | HAA1 | sing | 1.09Å | 1.11Å | |
| CAA | HAA2 | sing | 1.09Å | 1.11Å | |
| CAA | HAA3 | sing | 1.09Å | 1.12Å | |
| CAU | CAT | sing | 1.54Å | 1.56Å | |
| CAU | HAU3 | sing | 1.10Å | 1.11Å | |
| CAU | HAU2 | sing | 1.10Å | 1.11Å | |
| CAT | HAT2 | sing | 1.10Å | 1.11Å | |
| CAT | HAT3 | sing | 1.10Å | 1.12Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 108.3° | 119.1° |
| CA | N | H2 | 112.6° | 119.0° |
| N | CA | C | 108.3° | 111.1° |
| N | CA | CB | 111.8° | 110.6° |
| N | CA | HA | 109.9° | 106.2° |
| H | N | H2 | 112.7° | 120.6° |
| C | CA | CB | 112.7° | 111.3° |
| C | CA | HA | 108.9° | 106.9° |
| CA | C | O | 120.8° | 123.0° |
| CA | C | OXT | 152.5° | 114.8° |
| CB | CA | HA | 105.2° | 110.5° |
| CA | CB | CG | 116.0° | 114.2° |
| CA | CB | HB2 | 109.8° | 108.6° |
| CA | CB | HB3 | 109.8° | 108.3° |
| O | C | OXT | 74.1° | 122.2° |
| C | OXT | HXT | 152.4° | 114.9° |
| CG | CB | HB2 | 109.9° | 110.0° |
| CG | CB | HB3 | 109.9° | 111.6° |
| CB | CG | ND1 | 119.3° | 120.6° |
| CB | CG | CD2 | 131.7° | 128.2° |
| HB2 | CB | HB3 | 100.3° | 103.5° |
| ND1 | CG | CD2 | 109.0° | 111.2° |
| CG | ND1 | CE1 | 107.3° | 103.6° |
| CG | CD2 | NE2 | 109.6° | 104.9° |
| CG | CD2 | HD2 | 124.2° | 133.1° |
| ND1 | CE1 | NE2 | 108.2° | 114.2° |
| ND1 | CE1 | CAT | 130.9° | 125.7° |
| NE2 | CD2 | HD2 | 126.2° | 122.1° |
| CD2 | NE2 | CE1 | 105.9° | 106.2° |
| CD2 | NE2 | HE2 | 125.9° | 126.2° |
| NE2 | CE1 | CAT | 120.9° | 120.1° |
| CE1 | NE2 | HE2 | 128.2° | 127.6° |
| CE1 | CAT | CAU | 141.8° | 113.1° |
| CE1 | CAT | HAT2 | 101.3° | 108.5° |
| CE1 | CAT | HAT3 | 101.3° | 110.7° |
| CBI | NAD | HAD1 | 115.7° | 122.3° |
| CBI | NAD | HAD2 | 128.5° | 121.0° |
| NAD | CBI | OAG | 128.5° | 123.6° |
| NAD | CBI | CBW | 115.7° | 113.0° |
| HAD1 | NAD | HAD2 | 115.8° | 116.7° |
| OAG | CBI | CBW | 115.8° | 123.4° |
| CBI | CBW | NCB | 118.4° | 109.8° |
| CBI | CBW | CAU | 105.8° | 110.5° |
| CBI | CBW | HBW | 105.6° | 108.9° |
| NCB | CBW | CAU | 108.2° | 109.8° |
| NCB | CBW | HBW | 103.0° | 106.0° |
| CBW | NCB | CAB | 108.9° | 110.6° |
| CBW | NCB | CAC | 117.5° | 110.6° |
| CBW | NCB | CAA | 113.7° | 110.6° |
| CAU | CBW | HBW | 116.3° | 111.8° |
| CBW | CAU | CAT | 144.3° | 115.7° |
| CBW | CAU | HAU3 | 100.5° | 109.0° |
| CBW | CAU | HAU2 | 100.5° | 109.2° |
| CAB | NCB | CAC | 102.2° | 108.3° |
| CAB | NCB | CAA | 104.4° | 108.3° |
| NCB | CAB | HAB1 | 108.9° | 107.8° |
| NCB | CAB | HAB2 | 112.4° | 107.9° |
| NCB | CAB | HAB3 | 112.4° | 107.8° |
| CAC | NCB | CAA | 108.7° | 108.3° |
| NCB | CAC | HAC1 | 117.5° | 107.8° |
| NCB | CAC | HAC2 | 109.3° | 107.8° |
| NCB | CAC | HAC3 | 109.3° | 107.8° |
| NCB | CAA | HAA1 | 113.7° | 107.8° |
| NCB | CAA | HAA2 | 110.7° | 107.8° |
| NCB | CAA | HAA3 | 110.7° | 107.8° |
| HAB1 | CAB | HAB2 | 112.4° | 111.1° |
| HAB1 | CAB | HAB3 | 112.4° | 111.1° |
| HAB2 | CAB | HAB3 | 98.0° | 111.0° |
| HAC1 | CAC | HAC2 | 109.3° | 111.0° |
| HAC1 | CAC | HAC3 | 109.4° | 111.1° |
| HAC2 | CAC | HAC3 | 100.8° | 111.2° |
| HAA1 | CAA | HAA2 | 110.7° | 111.1° |
| HAA1 | CAA | HAA3 | 110.7° | 111.0° |
| HAA2 | CAA | HAA3 | 99.5° | 111.0° |
| CAT | CAU | HAU3 | 100.5° | 108.0° |
| CAT | CAU | HAU2 | 100.5° | 109.0° |
| CAU | CAT | HAT2 | 101.3° | 108.4° |
| CAU | CAT | HAT3 | 101.3° | 110.4° |
| HAU3 | CAU | HAU2 | 106.9° | 105.4° |
| HAT2 | CAT | HAT3 | 106.5° | 105.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.3° | 166.4° |
| N | CA | C | CB | 124.2° | 123.7° |
| N | CA | C | HA | 119.4° | 115.5° |
| N | CA | CB | HA | 119.2° | 117.3° |
| N | CA | C | O | 179.4° | 34.5° |
| N | CA | C | OXT | 62.4° | 145.1° |
| N | CA | CB | CG | 59.0° | 177.3° |
| N | CA | CB | HB2 | 66.3° | 54.2° |
| N | CA | CB | HB3 | 175.7° | 57.6° |
| H | N | CA | C | 180.0° | 16.5° |
| H | N | CA | CB | 55.3° | 107.6° |
| H | N | CA | HA | 61.2° | 132.4° |
| H2 | N | CA | C | 54.7° | 150.1° |
| H2 | N | CA | CB | 70.1° | 85.8° |
| H2 | N | CA | HA | 173.5° | 34.2° |
| C | CA | CB | HA | 118.5° | 118.7° |
| CA | C | O | OXT | 154.6° | 179.6° |
| C | CA | CB | CG | 178.7° | 58.7° |
| C | CA | CB | HB2 | 56.0° | 178.2° |
| C | CA | CB | HB3 | 53.4° | 66.4° |
| CA | C | OXT | HXT | 180.0° | 179.7° |
| CB | CA | C | O | 56.4° | 89.1° |
| CB | CA | C | OXT | 173.4° | 91.2° |
| CA | CB | CG | HB2 | 125.3° | 122.4° |
| CA | CB | CG | HB3 | 125.3° | 123.3° |
| CA | CB | HB2 | HB3 | 115.6° | 114.9° |
| CA | CB | CG | ND1 | 68.5° | 90.0° |
| CA | CB | CG | CD2 | 109.6° | 90.0° |
| HA | CA | C | O | 60.0° | 150.0° |
| HA | CA | C | OXT | 57.0° | 29.6° |
| HA | CA | CB | CG | 60.2° | 60.0° |
| HA | CA | CB | HB2 | 174.5° | 63.1° |
| HA | CA | CB | HB3 | 65.1° | 174.9° |
| O | C | OXT | HXT | 52.8° | 0.0° |
| CG | CB | HB2 | HB3 | 115.7° | 119.4° |
| CB | CG | ND1 | CD2 | 178.5° | 179.9° |
| CB | CG | ND1 | CE1 | 178.7° | 180.0° |
| CB | CG | CD2 | NE2 | 178.0° | 179.9° |
| CB | CG | CD2 | HD2 | 2.0° | 0.1° |
| HB2 | CB | CG | ND1 | 166.2° | 147.6° |
| HB2 | CB | CG | CD2 | 15.7° | 32.4° |
| HB3 | CB | CG | ND1 | 56.8° | 33.2° |
| HB3 | CB | CG | CD2 | 125.2° | 146.7° |
| ND1 | CG | CD2 | NE2 | 0.2° | 0.0° |
| ND1 | CG | CD2 | HD2 | 179.8° | 180.0° |
| CG | ND1 | CE1 | NE2 | 0.6° | 0.1° |
| CG | ND1 | CE1 | CAT | 179.1° | 180.0° |
| CD2 | CG | ND1 | CE1 | 0.2° | 0.1° |
| CG | CD2 | NE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | NE2 | CE1 | 0.6° | 0.0° |
| CG | CD2 | NE2 | HE2 | 179.4° | 179.9° |
| ND1 | CE1 | NE2 | CD2 | 0.7° | 0.1° |
| ND1 | CE1 | NE2 | CAT | 179.7° | 179.9° |
| ND1 | CE1 | NE2 | HE2 | 179.3° | 180.0° |
| ND1 | CE1 | CAT | CAU | 80.7° | 90.0° |
| ND1 | CE1 | CAT | HAT2 | 154.1° | 149.7° |
| ND1 | CE1 | CAT | HAT3 | 44.5° | 34.5° |
| CD2 | NE2 | CE1 | HE2 | 180.0° | 179.9° |
| CD2 | NE2 | CE1 | CAT | 179.0° | 180.0° |
| HD2 | CD2 | NE2 | CE1 | 179.4° | 180.0° |
| HD2 | CD2 | NE2 | HE2 | 0.6° | 0.1° |
| NE2 | CE1 | CAT | CAU | 99.7° | 90.0° |
| NE2 | CE1 | CAT | HAT2 | 25.6° | 30.3° |
| NE2 | CE1 | CAT | HAT3 | 135.1° | 145.4° |
| CAT | CE1 | NE2 | HE2 | 1.0° | 0.1° |
| CE1 | CAT | CAU | CBW | 78.2° | 57.5° |
| CE1 | CAT | CAU | HAT2 | 125.2° | 120.4° |
| CE1 | CAT | CAU | HAT3 | 125.2° | 124.7° |
| CE1 | CAT | CAU | HAU3 | 156.6° | 180.0° |
| CE1 | CAT | CAU | HAU2 | 47.0° | 65.9° |
| CE1 | CAT | HAT2 | HAT3 | 105.5° | 118.6° |
| CBI | NAD | HAD1 | HAD2 | 179.5° | 180.0° |
| NAD | CBI | OAG | CBW | 179.6° | 179.8° |
| NAD | CBI | CBW | NCB | 0.5° | 115.4° |
| NAD | CBI | CBW | CAU | 121.0° | 123.4° |
| NAD | CBI | CBW | HBW | 115.2° | 0.2° |
| HAD1 | NAD | CBI | OAG | 0.5° | 179.9° |
| HAD1 | NAD | CBI | CBW | 179.9° | 0.1° |
| HAD2 | NAD | CBI | OAG | 180.0° | 0.1° |
| HAD2 | NAD | CBI | CBW | 0.5° | 179.9° |
| OAG | CBI | CBW | NCB | 179.8° | 64.4° |
| OAG | CBI | CBW | CAU | 58.6° | 56.8° |
| OAG | CBI | CBW | HBW | 65.2° | 180.0° |
| CBI | CBW | NCB | CAU | 120.3° | 121.6° |
| CBI | CBW | NCB | HBW | 116.0° | 117.4° |
| CBI | CBW | CAU | HBW | 116.8° | 121.4° |
| CBI | CBW | NCB | CAB | 179.1° | 180.0° |
| CBI | CBW | NCB | CAC | 65.4° | 60.0° |
| CBI | CBW | NCB | CAA | 63.1° | 60.0° |
| CBI | CBW | CAU | CAT | 53.5° | 62.0° |
| CBI | CBW | CAU | HAU3 | 71.8° | 60.0° |
| CBI | CBW | CAU | HAU2 | 178.7° | 174.7° |
| NCB | CBW | CAU | HBW | 115.3° | 117.4° |
| CBW | NCB | CAB | CAC | 125.0° | 121.3° |
| CBW | NCB | CAB | CAA | 121.8° | 121.4° |
| CBW | NCB | CAC | CAA | 130.8° | 121.3° |
| CBW | NCB | CAB | HAB1 | 180.0° | 165.7° |
| CBW | NCB | CAB | HAB2 | 54.8° | 45.7° |
| CBW | NCB | CAB | HAB3 | 54.7° | 74.3° |
| CBW | NCB | CAC | HAC1 | 180.0° | 158.6° |
| CBW | NCB | CAC | HAC2 | 54.7° | 81.5° |
| CBW | NCB | CAC | HAC3 | 54.7° | 38.6° |
| CBW | NCB | CAA | HAA1 | 180.0° | 85.6° |
| CBW | NCB | CAA | HAA2 | 54.7° | 154.4° |
| CBW | NCB | CAA | HAA3 | 54.7° | 34.4° |
| NCB | CBW | CAU | CAT | 178.7° | 176.8° |
| NCB | CBW | CAU | HAU3 | 56.1° | 61.2° |
| NCB | CBW | CAU | HAU2 | 53.4° | 53.5° |
| CAU | CBW | NCB | CAB | 60.6° | 58.4° |
| CAU | CBW | NCB | CAC | 54.9° | 61.6° |
| CAU | CBW | NCB | CAA | 176.6° | 178.4° |
| CBW | CAU | CAT | HAU3 | 125.2° | 122.5° |
| CBW | CAU | CAT | HAU2 | 125.2° | 123.4° |
| CBW | CAU | HAU3 | HAU2 | 104.5° | 117.1° |
| CBW | CAU | CAT | HAT2 | 156.6° | 177.9° |
| CBW | CAU | CAT | HAT3 | 47.0° | 67.2° |
| HBW | CBW | NCB | CAB | 63.1° | 62.6° |
| HBW | CBW | NCB | CAC | 178.6° | 177.4° |
| HBW | CBW | NCB | CAA | 52.9° | 57.5° |
| HBW | CBW | CAU | CAT | 63.4° | 59.4° |
| HBW | CBW | CAU | HAU3 | 171.4° | 178.6° |
| HBW | CBW | CAU | HAU2 | 61.9° | 63.9° |
| CAB | NCB | CAC | CAA | 110.0° | 117.3° |
| NCB | CAB | HAB1 | HAB2 | 125.2° | 118.0° |
| NCB | CAB | HAB1 | HAB3 | 125.3° | 117.9° |
| NCB | CAB | HAB2 | HAB3 | 118.4° | 117.9° |
| CAB | NCB | CAC | HAC1 | 60.9° | 80.0° |
| CAB | NCB | CAC | HAC2 | 64.4° | 39.9° |
| CAB | NCB | CAC | HAC3 | 173.8° | 160.0° |
| CAB | NCB | CAA | HAA1 | 61.4° | 35.8° |
| CAB | NCB | CAA | HAA2 | 173.3° | 84.2° |
| CAB | NCB | CAA | HAA3 | 63.9° | 155.8° |
| CAC | NCB | CAB | HAB1 | 55.0° | 73.0° |
| CAC | NCB | CAB | HAB2 | 179.8° | 167.0° |
| CAC | NCB | CAB | HAB3 | 70.3° | 47.0° |
| NCB | CAC | HAC1 | HAC2 | 125.2° | 117.9° |
| NCB | CAC | HAC1 | HAC3 | 125.3° | 117.9° |
| NCB | CAC | HAC2 | HAC3 | 115.0° | 117.9° |
| CAC | NCB | CAA | HAA1 | 47.1° | 153.1° |
| CAC | NCB | CAA | HAA2 | 78.2° | 33.1° |
| CAC | NCB | CAA | HAA3 | 172.4° | 86.9° |
| CAA | NCB | CAB | HAB1 | 58.2° | 44.3° |
| CAA | NCB | CAB | HAB2 | 67.0° | 75.7° |
| CAA | NCB | CAB | HAB3 | 176.5° | 164.3° |
| CAA | NCB | CAC | HAC1 | 49.2° | 37.2° |
| CAA | NCB | CAC | HAC2 | 174.4° | 157.2° |
| CAA | NCB | CAC | HAC3 | 76.1° | 82.7° |
| NCB | CAA | HAA1 | HAA2 | 125.3° | 118.0° |
| NCB | CAA | HAA1 | HAA3 | 125.3° | 118.0° |
| NCB | CAA | HAA2 | HAA3 | 116.5° | 118.0° |
| HAB1 | CAB | HAB2 | HAB3 | 118.3° | 124.1° |
| HAC1 | CAC | HAC2 | HAC3 | 115.1° | 124.2° |
| HAA1 | CAA | HAA2 | HAA3 | 116.5° | 124.1° |
| CAT | CAU | HAU3 | HAU2 | 104.5° | 116.4° |
| CAU | CAT | HAT2 | HAT3 | 105.5° | 118.2° |
| HAU3 | CAU | CAT | HAT2 | 31.3° | 59.6° |
| HAU3 | CAU | CAT | HAT3 | 78.2° | 55.3° |
| HAU2 | CAU | CAT | HAT2 | 78.2° | 54.4° |
| HAU2 | CAU | CAT | HAT3 | 172.2° | 169.4° |
