DMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CN | sing | 1.47Å | 1.50Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| CN | HCN1 | sing | 1.09Å | 1.12Å | |
| CN | HCN2 | sing | 1.09Å | 1.11Å | |
| CN | HCN3 | sing | 1.09Å | 1.12Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.62Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| CB | CG2 | sing | 1.53Å | 1.58Å | |
| CB | OG1 | sing | 1.43Å | 1.42Å | |
| CB | HB | sing | 1.09Å | 1.11Å | |
| CG2 | CD1 | sing | 1.53Å | 1.56Å | |
| CG2 | CD2 | sing | 1.53Å | 1.54Å | |
| CG2 | CD3 | sing | 1.53Å | 1.54Å | |
| CD1 | CE | sing | 1.51Å | 1.53Å | |
| CD1 | HD12 | sing | 1.09Å | 1.12Å | |
| CD1 | HD13 | sing | 1.09Å | 1.11Å | |
| CD2 | HD21 | sing | 1.09Å | 1.12Å | |
| CD2 | HD22 | sing | 1.09Å | 1.11Å | |
| CD2 | HD23 | sing | 1.09Å | 1.11Å | |
| CD3 | HD31 | sing | 1.09Å | 1.12Å | |
| CD3 | HD32 | sing | 1.09Å | 1.11Å | |
| CD3 | HD33 | sing | 1.09Å | 1.12Å | |
| CE | CZ | doub | 1.31Å | 1.33Å | |
| CE | HE | sing | 1.08Å | 1.10Å | |
| CZ | CH | sing | 1.51Å | 1.54Å | |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| CH | HH1 | sing | 1.09Å | 1.11Å | |
| CH | HH2 | sing | 1.09Å | 1.11Å | |
| CH | HH3 | sing | 1.09Å | 1.12Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| OG1 | HG1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CN | N | CA | 121.5° | 106.7° |
| CN | N | H | 107.9° | 106.7° |
| N | CN | HCN1 | 121.5° | 109.5° |
| N | CN | HCN2 | 107.9° | 109.5° |
| N | CN | HCN3 | 107.9° | 109.5° |
| CA | N | H | 107.9° | 106.7° |
| N | CA | C | 115.3° | 109.4° |
| N | CA | CB | 113.4° | 109.4° |
| N | CA | HA | 101.8° | 109.4° |
| HCN1 | CN | HCN2 | 108.0° | 109.4° |
| HCN1 | CN | HCN3 | 107.9° | 109.5° |
| HCN2 | CN | HCN3 | 101.9° | 109.4° |
| C | CA | CB | 107.9° | 109.6° |
| C | CA | HA | 108.0° | 109.5° |
| CA | C | O | 122.9° | 120.0° |
| CA | C | OXT | 116.6° | 120.0° |
| CB | CA | HA | 110.1° | 109.5° |
| CA | CB | CG2 | 115.4° | 109.5° |
| CA | CB | OG1 | 105.5° | 109.5° |
| CA | CB | HB | 109.9° | 109.4° |
| O | C | OXT | 120.3° | 120.0° |
| C | OXT | HXT | 116.6° | 120.0° |
| CG2 | CB | OG1 | 113.6° | 109.5° |
| CG2 | CB | HB | 100.9° | 109.5° |
| CB | CG2 | CD1 | 108.3° | 109.5° |
| CB | CG2 | CD2 | 112.7° | 109.4° |
| CB | CG2 | CD3 | 117.5° | 109.5° |
| OG1 | CB | HB | 111.7° | 109.4° |
| CB | OG1 | HG1 | 105.4° | 106.8° |
| CD1 | CG2 | CD2 | 111.3° | 109.5° |
| CD1 | CG2 | CD3 | 103.2° | 109.5° |
| CG2 | CD1 | CE | 117.2° | 109.5° |
| CG2 | CD1 | HD12 | 109.5° | 109.5° |
| CG2 | CD1 | HD13 | 109.4° | 109.4° |
| CD2 | CG2 | CD3 | 103.3° | 109.5° |
| CG2 | CD2 | HD21 | 112.7° | 109.5° |
| CG2 | CD2 | HD22 | 111.0° | 109.5° |
| CG2 | CD2 | HD23 | 111.0° | 109.4° |
| CG2 | CD3 | HD31 | 117.5° | 109.5° |
| CG2 | CD3 | HD32 | 109.3° | 109.5° |
| CG2 | CD3 | HD33 | 109.3° | 109.5° |
| CE | CD1 | HD12 | 109.4° | 109.5° |
| CE | CD1 | HD13 | 109.5° | 109.5° |
| CD1 | CE | CZ | 128.1° | 120.0° |
| CD1 | CE | HE | 124.1° | 120.1° |
| HD12 | CD1 | HD13 | 100.7° | 109.4° |
| HD21 | CD2 | HD22 | 110.9° | 109.5° |
| HD21 | CD2 | HD23 | 111.0° | 109.5° |
| HD22 | CD2 | HD23 | 99.4° | 109.5° |
| HD31 | CD3 | HD32 | 109.3° | 109.5° |
| HD31 | CD3 | HD33 | 109.3° | 109.5° |
| HD32 | CD3 | HD33 | 100.9° | 109.4° |
| CZ | CE | HE | 107.8° | 119.9° |
| CE | CZ | CH | 120.0° | 120.1° |
| CE | CZ | HZ | 112.6° | 120.0° |
| CH | CZ | HZ | 127.4° | 120.0° |
| CZ | CH | HH1 | 120.0° | 109.5° |
| CZ | CH | HH2 | 108.5° | 109.5° |
| CZ | CH | HH3 | 108.4° | 109.4° |
| HH1 | CH | HH2 | 108.5° | 109.5° |
| HH1 | CH | HH3 | 108.4° | 109.4° |
| HH2 | CH | HH3 | 101.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN | N | CA | H | 125.3° | 113.8° |
| N | CN | HCN1 | HCN2 | 125.3° | 120.0° |
| N | CN | HCN1 | HCN3 | 125.2° | 120.1° |
| N | CN | HCN2 | HCN3 | 113.5° | 120.0° |
| CN | N | CA | C | 55.7° | 107.7° |
| CN | N | CA | CB | 69.5° | 132.2° |
| CN | N | CA | HA | 172.3° | 12.3° |
| CA | N | CN | HCN1 | 180.0° | 180.0° |
| CA | N | CN | HCN2 | 54.7° | 60.0° |
| CA | N | CN | HCN3 | 54.7° | 60.0° |
| N | CA | C | CB | 127.9° | 120.0° |
| N | CA | C | HA | 113.1° | 119.9° |
| N | CA | CB | HA | 113.3° | 119.9° |
| N | CA | C | O | 4.7° | 150.0° |
| N | CA | C | OXT | 171.1° | 30.0° |
| N | CA | CB | CG2 | 63.7° | 73.7° |
| N | CA | CB | OG1 | 62.6° | 46.3° |
| N | CA | CB | HB | 176.9° | 166.3° |
| H | N | CN | HCN1 | 54.7° | 66.2° |
| H | N | CN | HCN2 | 180.0° | 53.8° |
| H | N | CN | HCN3 | 70.5° | 173.7° |
| H | N | CA | C | 179.0° | 138.5° |
| H | N | CA | CB | 55.8° | 18.4° |
| H | N | CA | HA | 62.4° | 101.5° |
| HCN1 | CN | HCN2 | HCN3 | 113.5° | 119.9° |
| C | CA | CB | HA | 117.6° | 120.1° |
| CA | C | O | OXT | 175.6° | 180.0° |
| C | CA | CB | CG2 | 167.3° | 166.3° |
| C | CA | CB | OG1 | 66.5° | 73.7° |
| C | CA | CB | HB | 54.1° | 46.2° |
| CA | C | OXT | HXT | 180.0° | 179.9° |
| CB | CA | C | O | 123.2° | 90.0° |
| CB | CA | C | OXT | 61.0° | 90.0° |
| CA | CB | CG2 | OG1 | 122.0° | 120.1° |
| CA | CB | CG2 | HB | 118.3° | 120.0° |
| CA | CB | OG1 | HB | 119.3° | 119.9° |
| CA | CB | CG2 | CD1 | 176.8° | 172.8° |
| CA | CB | CG2 | CD2 | 53.2° | 52.9° |
| CA | CB | CG2 | CD3 | 66.8° | 67.2° |
| CA | CB | OG1 | HG1 | 180.0° | 60.1° |
| HA | CA | C | O | 117.8° | 30.1° |
| HA | CA | C | OXT | 58.0° | 150.0° |
| HA | CA | CB | CG2 | 49.6° | 46.2° |
| HA | CA | CB | OG1 | 175.9° | 166.3° |
| HA | CA | CB | HB | 63.6° | 73.8° |
| O | C | OXT | HXT | 4.1° | 0.1° |
| CG2 | CB | OG1 | HB | 113.3° | 120.0° |
| CB | CG2 | CD1 | CD2 | 124.4° | 120.0° |
| CB | CG2 | CD1 | CD3 | 125.3° | 120.0° |
| CB | CG2 | CD2 | CD3 | 127.9° | 120.0° |
| CB | CG2 | CD1 | CE | 69.4° | 180.0° |
| CB | CG2 | CD1 | HD12 | 165.3° | 59.9° |
| CB | CG2 | CD1 | HD13 | 55.9° | 60.0° |
| CB | CG2 | CD2 | HD21 | 180.0° | 55.2° |
| CB | CG2 | CD2 | HD22 | 54.8° | 64.8° |
| CB | CG2 | CD2 | HD23 | 54.8° | 175.2° |
| CB | CG2 | CD3 | HD31 | 180.0° | 40.1° |
| CB | CG2 | CD3 | HD32 | 54.8° | 160.2° |
| CB | CG2 | CD3 | HD33 | 54.7° | 79.9° |
| CG2 | CB | OG1 | HG1 | 52.7° | 60.0° |
| OG1 | CB | CG2 | CD1 | 61.2° | 67.1° |
| OG1 | CB | CG2 | CD2 | 175.2° | 172.9° |
| OG1 | CB | CG2 | CD3 | 55.2° | 52.9° |
| HB | CB | CG2 | CD1 | 58.5° | 52.9° |
| HB | CB | CG2 | CD2 | 65.1° | 67.1° |
| HB | CB | CG2 | CD3 | 174.9° | 172.8° |
| HB | CB | OG1 | HG1 | 60.7° | 180.0° |
| CD1 | CG2 | CD2 | CD3 | 110.2° | 120.0° |
| CG2 | CD1 | CE | HD12 | 125.3° | 120.0° |
| CG2 | CD1 | CE | HD13 | 125.3° | 120.0° |
| CG2 | CD1 | HD12 | HD13 | 115.2° | 119.9° |
| CD1 | CG2 | CD2 | HD21 | 58.0° | 64.8° |
| CD1 | CG2 | CD2 | HD22 | 67.1° | 175.2° |
| CD1 | CG2 | CD2 | HD23 | 176.7° | 55.2° |
| CD1 | CG2 | CD3 | HD31 | 60.8° | 79.8° |
| CD1 | CG2 | CD3 | HD32 | 173.9° | 40.2° |
| CD1 | CG2 | CD3 | HD33 | 64.4° | 160.2° |
| CG2 | CD1 | CE | CZ | 124.4° | 120.0° |
| CG2 | CD1 | CE | HE | 55.6° | 60.0° |
| CD2 | CG2 | CD1 | CE | 55.0° | 60.0° |
| CD2 | CG2 | CD1 | HD12 | 70.2° | 179.9° |
| CD2 | CG2 | CD1 | HD13 | 179.7° | 60.0° |
| CG2 | CD2 | HD21 | HD22 | 125.2° | 120.0° |
| CG2 | CD2 | HD21 | HD23 | 125.2° | 119.9° |
| CG2 | CD2 | HD22 | HD23 | 116.9° | 120.0° |
| CD2 | CG2 | CD3 | HD31 | 55.2° | 160.1° |
| CD2 | CG2 | CD3 | HD32 | 70.1° | 79.9° |
| CD2 | CG2 | CD3 | HD33 | 179.6° | 40.1° |
| CD3 | CG2 | CD1 | CE | 165.2° | 60.0° |
| CD3 | CG2 | CD1 | HD12 | 40.0° | 60.0° |
| CD3 | CG2 | CD1 | HD13 | 69.4° | 179.9° |
| CD3 | CG2 | CD2 | HD21 | 52.1° | 175.2° |
| CD3 | CG2 | CD2 | HD22 | 177.3° | 55.2° |
| CD3 | CG2 | CD2 | HD23 | 73.1° | 64.8° |
| CG2 | CD3 | HD31 | HD32 | 125.3° | 120.0° |
| CG2 | CD3 | HD31 | HD33 | 125.2° | 120.0° |
| CG2 | CD3 | HD32 | HD33 | 115.1° | 120.0° |
| CE | CD1 | HD12 | HD13 | 115.2° | 120.0° |
| CD1 | CE | CZ | HE | 180.0° | 180.0° |
| CD1 | CE | CZ | CH | 180.0° | 180.0° |
| CD1 | CE | CZ | HZ | 0.0° | 0.0° |
| HD12 | CD1 | CE | CZ | 110.3° | 0.0° |
| HD12 | CD1 | CE | HE | 69.7° | 180.0° |
| HD13 | CD1 | CE | CZ | 0.9° | 120.0° |
| HD13 | CD1 | CE | HE | 179.1° | 60.0° |
| HD21 | CD2 | HD22 | HD23 | 116.9° | 120.0° |
| HD31 | CD3 | HD32 | HD33 | 115.0° | 120.0° |
| CE | CZ | CH | HZ | 180.0° | 179.9° |
| CE | CZ | CH | HH1 | 180.0° | 180.0° |
| CE | CZ | CH | HH2 | 54.7° | 59.9° |
| CE | CZ | CH | HH3 | 54.7° | 60.0° |
| HE | CE | CZ | CH | 0.1° | 0.1° |
| HE | CE | CZ | HZ | 179.9° | 180.0° |
| CZ | CH | HH1 | HH2 | 125.3° | 120.1° |
| CZ | CH | HH1 | HH3 | 125.2° | 119.9° |
| CZ | CH | HH2 | HH3 | 114.1° | 120.0° |
| HZ | CZ | CH | HH1 | 0.0° | 0.1° |
| HZ | CZ | CH | HH2 | 125.3° | 120.0° |
| HZ | CZ | CH | HH3 | 125.2° | 120.0° |
| HH1 | CH | HH2 | HH3 | 114.1° | 120.0° |
