MTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CN | sing | 1.47Å | 1.46Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | HN1 | sing | 1.01Å | 1.02Å | |
| CN | HN1A | sing | 1.09Å | 1.09Å | |
| CN | HN2 | sing | 1.09Å | 1.09Å | |
| CN | HN3 | sing | 1.09Å | 1.08Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.08Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CB | HB1 | sing | 1.09Å | 1.09Å | |
| CB | HB2 | sing | 1.09Å | 1.09Å | |
| CG | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.41Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.07Å | |
| CZ | OM | sing | 1.36Å | 1.32Å | |
| CZ | CE2 | sing | 1.39Å | 1.41Å | Aromatic |
| OM | CM | sing | 1.43Å | 1.41Å | |
| CM | HM1 | sing | 1.09Å | 1.09Å | |
| CM | HM2 | sing | 1.09Å | 1.09Å | |
| CM | HM3 | sing | 1.09Å | 1.09Å | |
| CE2 | CD2 | doub | 1.38Å | 1.40Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| C | O27 | doub | 1.21Å | 1.24Å | |
| C | O28 | sing | 1.34Å | 1.33Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CN | N | CA | 113.9° | 106.7° |
| CN | N | HN1 | 110.6° | 106.6° |
| N | CN | HN1A | 109.5° | 109.5° |
| N | CN | HN2 | 111.4° | 109.4° |
| N | CN | HN3 | 111.2° | 109.4° |
| CA | N | HN1 | 110.6° | 106.7° |
| N | CA | CB | 109.5° | 109.5° |
| N | CA | C | 115.1° | 109.5° |
| N | CA | HA | 108.1° | 109.5° |
| HN1A | CN | HN2 | 108.1° | 109.5° |
| HN1A | CN | HN3 | 108.8° | 109.5° |
| HN2 | CN | HN3 | 107.7° | 109.5° |
| CB | CA | C | 110.3° | 109.5° |
| CB | CA | HA | 108.2° | 109.4° |
| CA | CB | CG | 117.6° | 109.5° |
| CA | CB | HB1 | 108.0° | 109.4° |
| CA | CB | HB2 | 106.9° | 109.4° |
| C | CA | HA | 105.3° | 109.5° |
| CA | C | O27 | 120.2° | 120.0° |
| CA | C | O28 | 115.4° | 120.0° |
| CG | CB | HB1 | 108.7° | 109.5° |
| CG | CB | HB2 | 106.9° | 109.5° |
| CB | CG | CD1 | 119.3° | 120.0° |
| CB | CG | CD2 | 120.7° | 120.0° |
| HB1 | CB | HB2 | 108.5° | 109.5° |
| CD1 | CG | CD2 | 120.1° | 120.1° |
| CG | CD1 | CE1 | 120.1° | 120.1° |
| CG | CD1 | HD1 | 119.9° | 119.9° |
| CG | CD2 | CE2 | 119.9° | 120.1° |
| CG | CD2 | HD2 | 120.4° | 120.0° |
| CE1 | CD1 | HD1 | 119.9° | 120.0° |
| CD1 | CE1 | CZ | 120.2° | 120.0° |
| CD1 | CE1 | HE1 | 119.6° | 120.0° |
| CZ | CE1 | HE1 | 120.2° | 120.0° |
| CE1 | CZ | OM | 123.3° | 120.1° |
| CE1 | CZ | CE2 | 119.1° | 119.9° |
| OM | CZ | CE2 | 117.6° | 120.1° |
| CZ | OM | CM | 121.2° | 106.8° |
| CZ | CE2 | CD2 | 120.5° | 119.9° |
| CZ | CE2 | HE2 | 119.4° | 120.1° |
| OM | CM | HM1 | 110.2° | 109.4° |
| OM | CM | HM2 | 108.2° | 109.4° |
| OM | CM | HM3 | 110.3° | 109.4° |
| HM1 | CM | HM2 | 109.5° | 109.5° |
| HM1 | CM | HM3 | 109.7° | 109.5° |
| HM2 | CM | HM3 | 109.0° | 109.5° |
| CD2 | CE2 | HE2 | 120.1° | 120.0° |
| CE2 | CD2 | HD2 | 119.7° | 120.0° |
| O27 | C | O28 | 124.4° | 120.0° |
| C | O28 | H28 | 115.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN | N | CA | HN1 | 125.3° | 113.7° |
| N | CN | HN1A | HN2 | 121.5° | 120.0° |
| N | CN | HN1A | HN3 | 121.7° | 120.0° |
| N | CN | HN2 | HN3 | 122.2° | 119.9° |
| CN | N | CA | CB | 92.1° | 149.9° |
| CN | N | CA | C | 143.0° | 90.0° |
| CN | N | CA | HA | 25.6° | 30.0° |
| CA | N | CN | HN1A | 105.6° | 180.0° |
| CA | N | CN | HN2 | 13.9° | 60.0° |
| CA | N | CN | HN3 | 134.1° | 60.0° |
| N | CA | CB | C | 127.7° | 120.0° |
| N | CA | CB | HA | 117.7° | 120.0° |
| N | CA | C | HA | 119.0° | 120.0° |
| N | CA | CB | CG | 41.7° | 60.0° |
| N | CA | CB | HB1 | 165.1° | 60.1° |
| N | CA | CB | HB2 | 78.4° | 180.0° |
| N | CA | C | O27 | 139.7° | 150.0° |
| N | CA | C | O28 | 40.4° | 30.0° |
| HN1 | N | CN | HN1A | 129.1° | 66.2° |
| HN1 | N | CN | HN2 | 111.4° | 53.8° |
| HN1 | N | CN | HN3 | 8.8° | 173.8° |
| HN1 | N | CA | CB | 142.6° | 36.2° |
| HN1 | N | CA | C | 17.7° | 156.3° |
| HN1 | N | CA | HA | 99.7° | 83.8° |
| HN1A | CN | HN2 | HN3 | 117.5° | 120.1° |
| CB | CA | C | HA | 116.5° | 120.0° |
| CA | CB | CG | HB1 | 123.0° | 119.9° |
| CA | CB | CG | HB2 | 120.1° | 120.0° |
| CA | CB | HB1 | HB2 | 115.5° | 119.9° |
| CA | CB | CG | CD1 | 95.0° | 90.0° |
| CA | CB | CG | CD2 | 85.1° | 90.4° |
| CB | CA | C | O27 | 15.2° | 89.9° |
| CB | CA | C | O28 | 164.9° | 90.0° |
| C | CA | CB | CG | 169.4° | 180.0° |
| C | CA | CB | HB1 | 67.3° | 60.0° |
| C | CA | CB | HB2 | 49.3° | 60.0° |
| CA | C | O27 | O28 | 179.8° | 180.0° |
| CA | C | O28 | H28 | 180.0° | 179.9° |
| HA | CA | CB | CG | 75.9° | 60.0° |
| HA | CA | CB | HB1 | 47.4° | 180.0° |
| HA | CA | CB | HB2 | 164.0° | 60.0° |
| HA | CA | C | O27 | 101.3° | 30.0° |
| HA | CA | C | O28 | 78.6° | 150.0° |
| CG | CB | HB1 | HB2 | 115.9° | 120.1° |
| CB | CG | CD1 | CD2 | 179.9° | 179.6° |
| CB | CG | CD1 | CE1 | 179.8° | 180.0° |
| CB | CG | CD1 | HD1 | 1.5° | 0.1° |
| CB | CG | CD2 | CE2 | 179.0° | 179.8° |
| CB | CG | CD2 | HD2 | 1.5° | 0.3° |
| HB1 | CB | CG | CD1 | 142.1° | 29.9° |
| HB1 | CB | CG | CD2 | 37.8° | 149.7° |
| HB2 | CB | CG | CD1 | 25.1° | 150.0° |
| HB2 | CB | CG | CD2 | 154.8° | 29.6° |
| CG | CD1 | CE1 | HD1 | 178.3° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.8° | 0.1° |
| CG | CD1 | CE1 | HE1 | 179.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.9° | 0.6° |
| CD1 | CG | CD2 | HD2 | 178.6° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.3° | 0.4° |
| CD2 | CG | CD1 | HD1 | 178.5° | 179.7° |
| CG | CD2 | CE2 | CZ | 1.5° | 0.5° |
| CG | CD2 | CE2 | HD2 | 179.5° | 179.4° |
| CG | CD2 | CE2 | HE2 | 178.8° | 179.6° |
| CD1 | CE1 | CZ | HE1 | 179.8° | 180.0° |
| CD1 | CE1 | CZ | OM | 179.9° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.1° |
| HD1 | CD1 | CE1 | CZ | 179.1° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.7° | 0.0° |
| CE1 | CZ | OM | CE2 | 179.7° | 179.9° |
| CE1 | CZ | OM | CM | 27.5° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.9° | 0.2° |
| CE1 | CZ | CE2 | HE2 | 178.2° | 180.0° |
| HE1 | CE1 | CZ | OM | 0.1° | 0.1° |
| HE1 | CE1 | CZ | CE2 | 179.6° | 180.0° |
| CZ | OM | CM | HM1 | 68.2° | 180.0° |
| CZ | OM | CM | HM2 | 172.1° | 60.0° |
| CZ | OM | CM | HM3 | 53.0° | 59.9° |
| OM | CZ | CE2 | CD2 | 178.8° | 179.7° |
| OM | CZ | CE2 | HE2 | 1.5° | 0.2° |
| CE2 | CZ | OM | CM | 152.2° | 0.1° |
| CZ | CE2 | CD2 | HE2 | 177.3° | 179.9° |
| CZ | CE2 | CD2 | HD2 | 178.0° | 179.9° |
| OM | CM | HM1 | HM2 | 118.9° | 119.9° |
| OM | CM | HM1 | HM3 | 121.6° | 120.0° |
| OM | CM | HM2 | HM3 | 119.9° | 119.9° |
| HM1 | CM | HM2 | HM3 | 120.0° | 120.1° |
| HE2 | CE2 | CD2 | HD2 | 0.7° | 0.2° |
| O27 | C | O28 | H28 | 0.1° | 0.0° |
