ITZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG1 | CD1 | sing | 1.53Å | 1.51Å | |
| CG1 | CB | sing | 1.53Å | 1.53Å | |
| CG2 | CB | sing | 1.53Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CA | CB1 | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| SG1 | CB1 | sing | 1.71Å | 1.74Å | Aromatic |
| SG1 | CD2 | sing | 1.71Å | 1.71Å | Aromatic |
| CB1 | NG1 | doub | 1.29Å | 1.30Å | Aromatic |
| CD2 | CD3 | doub | 1.35Å | 1.35Å | Aromatic |
| NG1 | CD3 | sing | 1.34Å | 1.38Å | Aromatic |
| CD3 | C | sing | 1.47Å | 1.49Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CG1 | HG11 | sing | 1.09Å | 1.10Å | |
| CG2 | HG23 | sing | 1.09Å | 1.10Å | |
| CG2 | HG21 | sing | 1.09Å | 1.10Å | |
| CG2 | HG22 | sing | 1.09Å | 1.10Å | |
| CD1 | HD11 | sing | 1.09Å | 1.10Å | |
| CD1 | HD12 | sing | 1.09Å | 1.10Å | |
| CD1 | HD13 | sing | 1.09Å | 1.10Å | |
| CD2 | HQ | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.35Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD1 | CG1 | CB | 113.6° | 109.4° |
| CD1 | CG1 | HG12 | 108.5° | 109.5° |
| CD1 | CG1 | HG11 | 108.4° | 109.5° |
| CG1 | CD1 | HD11 | 109.5° | 109.5° |
| CG1 | CD1 | HD12 | 109.5° | 109.5° |
| CG1 | CD1 | HD13 | 109.5° | 109.4° |
| CG1 | CB | CG2 | 110.6° | 109.4° |
| CG1 | CB | CA | 110.3° | 109.5° |
| CG1 | CB | HB | 108.5° | 109.5° |
| CB | CG1 | HG12 | 108.4° | 109.4° |
| CB | CG1 | HG11 | 108.4° | 109.4° |
| CG2 | CB | CA | 110.5° | 109.5° |
| CG2 | CB | HB | 108.6° | 109.5° |
| CB | CG2 | HG23 | 109.5° | 109.4° |
| CB | CG2 | HG21 | 109.5° | 109.4° |
| CB | CG2 | HG22 | 109.4° | 109.5° |
| CB | CA | CB1 | 112.5° | 109.5° |
| CB | CA | N | 111.7° | 109.4° |
| CB | CA | HA | 107.4° | 109.5° |
| CA | CB | HB | 108.3° | 109.5° |
| CB1 | CA | N | 108.8° | 109.5° |
| CA | CB1 | SG1 | 121.5° | 124.7° |
| CA | CB1 | NG1 | 124.1° | 124.8° |
| CB1 | CA | HA | 107.8° | 109.5° |
| CA | N | H | 109.5° | 110.9° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 108.5° | 109.5° |
| CB1 | SG1 | CD2 | 89.4° | 91.1° |
| SG1 | CB1 | NG1 | 114.3° | 110.5° |
| SG1 | CD2 | CD3 | 110.3° | 108.8° |
| SG1 | CD2 | HQ | 124.9° | 125.6° |
| CB1 | NG1 | CD3 | 110.4° | 115.8° |
| CD2 | CD3 | NG1 | 115.6° | 113.7° |
| CD2 | CD3 | C | 123.6° | 123.1° |
| CD3 | CD2 | HQ | 124.9° | 125.6° |
| NG1 | CD3 | C | 120.8° | 123.2° |
| CD3 | C | O | 121.3° | 120.0° |
| CD3 | C | OXT | 115.4° | 120.0° |
| O | C | OXT | 123.3° | 120.0° |
| H | N | H2 | 109.5° | 111.0° |
| HG12 | CG1 | HG11 | 109.5° | 109.5° |
| HG23 | CG2 | HG21 | 109.5° | 109.5° |
| HG23 | CG2 | HG22 | 109.5° | 109.5° |
| HG21 | CG2 | HG22 | 109.5° | 109.5° |
| HD11 | CD1 | HD12 | 109.5° | 109.5° |
| HD11 | CD1 | HD13 | 109.5° | 109.5° |
| HD12 | CD1 | HD13 | 109.5° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD1 | CG1 | CB | HG12 | 120.6° | 120.0° |
| CD1 | CG1 | CB | HG11 | 120.6° | 120.0° |
| CD1 | CG1 | CB | CG2 | 163.7° | 65.0° |
| CD1 | CG1 | CB | CA | 73.7° | 175.0° |
| CD1 | CG1 | CB | HB | 44.7° | 55.0° |
| CD1 | CG1 | HG12 | HG11 | 118.1° | 120.1° |
| CG1 | CD1 | HD11 | HD12 | 120.0° | 120.1° |
| CG1 | CD1 | HD11 | HD13 | 120.0° | 120.0° |
| CG1 | CD1 | HD12 | HD13 | 120.0° | 119.9° |
| CG1 | CB | CG2 | CA | 122.5° | 120.0° |
| CG1 | CB | CG2 | HB | 118.9° | 120.0° |
| CG1 | CB | CA | HB | 118.6° | 120.0° |
| CG1 | CB | CA | CB1 | 63.1° | 180.0° |
| CG1 | CB | CA | N | 174.2° | 60.0° |
| CG1 | CB | CA | HA | 55.4° | 60.0° |
| CB | CG1 | HG12 | HG11 | 118.1° | 120.0° |
| CG1 | CB | CG2 | HG23 | 180.0° | 60.0° |
| CG1 | CB | CG2 | HG21 | 60.0° | 180.0° |
| CG1 | CB | CG2 | HG22 | 60.0° | 60.0° |
| CB | CG1 | CD1 | HD11 | 180.0° | 60.0° |
| CB | CG1 | CD1 | HD12 | 60.0° | 60.1° |
| CB | CG1 | CD1 | HD13 | 60.0° | 180.0° |
| CG2 | CB | CA | HB | 118.8° | 120.0° |
| CG2 | CB | CA | CB1 | 59.5° | 60.0° |
| CG2 | CB | CA | N | 63.2° | 180.0° |
| CG2 | CB | CA | HA | 178.0° | 60.0° |
| CG2 | CB | CG1 | HG12 | 75.7° | 55.0° |
| CG2 | CB | CG1 | HG11 | 43.1° | 175.0° |
| CB | CG2 | HG23 | HG21 | 120.0° | 119.9° |
| CB | CG2 | HG23 | HG22 | 120.0° | 120.0° |
| CB | CG2 | HG21 | HG22 | 120.0° | 120.0° |
| CB | CA | CB1 | N | 124.3° | 119.9° |
| CB | CA | CB1 | HA | 118.3° | 120.0° |
| CB | CA | N | HA | 118.2° | 120.0° |
| CB | CA | CB1 | SG1 | 88.7° | 74.7° |
| CB | CA | CB1 | NG1 | 91.5° | 105.0° |
| CB | CA | N | H | 180.0° | 176.0° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CA | CB | CG1 | HG12 | 46.9° | 65.0° |
| CA | CB | CG1 | HG11 | 165.6° | 55.0° |
| CA | CB | CG2 | HG23 | 57.5° | 180.0° |
| CA | CB | CG2 | HG21 | 62.5° | 60.0° |
| CA | CB | CG2 | HG22 | 177.5° | 60.0° |
| CB1 | CA | N | HA | 117.0° | 120.0° |
| CA | CB1 | SG1 | NG1 | 179.9° | 179.7° |
| CA | CB1 | SG1 | CD2 | 179.9° | 180.0° |
| CA | CB1 | NG1 | CD3 | 179.9° | 180.0° |
| CB1 | CA | N | H | 55.2° | 64.0° |
| CB1 | CA | N | H2 | 64.8° | 60.0° |
| CB1 | CA | CB | HB | 178.3° | 60.0° |
| N | CA | CB1 | SG1 | 147.1° | 45.3° |
| N | CA | CB1 | NG1 | 32.8° | 135.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HB | 55.7° | 60.0° |
| CB1 | SG1 | CD2 | CD3 | 0.0° | 0.2° |
| SG1 | CB1 | NG1 | CD3 | 0.0° | 0.2° |
| SG1 | CB1 | CA | HA | 29.6° | 165.3° |
| CB1 | SG1 | CD2 | HQ | 180.0° | 180.0° |
| CD2 | SG1 | CB1 | NG1 | 0.0° | 0.2° |
| SG1 | CD2 | CD3 | HQ | 180.0° | 179.8° |
| SG1 | CD2 | CD3 | NG1 | 0.0° | 0.1° |
| SG1 | CD2 | CD3 | C | 179.9° | 179.8° |
| CB1 | NG1 | CD3 | CD2 | 0.0° | 0.1° |
| CB1 | NG1 | CD3 | C | 179.9° | 180.0° |
| NG1 | CB1 | CA | HA | 150.2° | 15.0° |
| CD2 | CD3 | NG1 | C | 179.9° | 179.9° |
| CD2 | CD3 | C | O | 0.0° | 0.1° |
| CD2 | CD3 | C | OXT | 180.0° | 179.9° |
| NG1 | CD3 | C | O | 179.9° | 180.0° |
| NG1 | CD3 | CD2 | HQ | 180.0° | 179.9° |
| NG1 | CD3 | C | OXT | 0.1° | 0.0° |
| CD3 | C | O | OXT | 180.0° | 180.0° |
| C | CD3 | CD2 | HQ | 0.1° | 0.0° |
| CD3 | C | OXT | HXT | 180.0° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H | N | CA | HA | 61.8° | 56.0° |
| H2 | N | CA | HA | 178.2° | 180.0° |
| HA | CA | CB | HB | 63.2° | 180.0° |
| HB | CB | CG1 | HG12 | 165.4° | 175.0° |
| HB | CB | CG1 | HG11 | 75.9° | 65.0° |
| HB | CB | CG2 | HG23 | 61.1° | 60.0° |
| HB | CB | CG2 | HG21 | 178.9° | 60.0° |
| HB | CB | CG2 | HG22 | 58.9° | 180.0° |
| HG12 | CG1 | CD1 | HD11 | 59.4° | 179.9° |
| HG12 | CG1 | CD1 | HD12 | 60.6° | 59.9° |
| HG12 | CG1 | CD1 | HD13 | 179.4° | 60.1° |
| HG11 | CG1 | CD1 | HD11 | 59.4° | 60.0° |
| HG11 | CG1 | CD1 | HD12 | 179.4° | 180.0° |
| HG11 | CG1 | CD1 | HD13 | 60.6° | 60.0° |
| HG23 | CG2 | HG21 | HG22 | 120.0° | 120.1° |
| HD11 | CD1 | HD12 | HD13 | 120.0° | 120.0° |
