CSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | N | sing | 1.47Å | 1.50Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| C | CA | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.49Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.42Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å | |
| SG | CB | sing | 1.81Å | 1.82Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| SG | CO | sing | 1.76Å | 1.76Å | |
| C1 | CO | sing | 1.47Å | 1.54Å | |
| CO | O2 | doub | 1.22Å | 1.38Å | |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.34Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | HN | 109.5° | 111.0° |
| CA | N | HNA | 109.5° | 111.0° |
| N | CA | C | 104.0° | 109.5° |
| N | CA | CB | 115.7° | 109.5° |
| N | CA | HA | 109.3° | 109.5° |
| HN | N | HNA | 109.4° | 111.0° |
| C | CA | CB | 110.1° | 109.5° |
| C | CA | HA | 115.0° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | OXT | 123.7° | 120.0° |
| CB | CA | HA | 103.1° | 109.5° |
| CA | CB | SG | 107.3° | 109.5° |
| CA | CB | HB | 110.2° | 109.5° |
| CA | CB | HBA | 110.6° | 109.5° |
| O | C | OXT | 114.9° | 120.0° |
| C | OXT | HOXT | 109.5° | 117.0° |
| SG | CB | HB | 110.2° | 109.5° |
| SG | CB | HBA | 110.7° | 109.5° |
| CB | SG | CO | 108.5° | 100.0° |
| HB | CB | HBA | 107.8° | 109.4° |
| SG | CO | C1 | 115.8° | 120.0° |
| SG | CO | O2 | 117.8° | 120.0° |
| C1 | CO | O2 | 126.3° | 120.0° |
| CO | C1 | C6 | 117.0° | 120.3° |
| CO | C1 | C2 | 123.1° | 120.2° |
| C6 | C1 | C2 | 119.8° | 119.6° |
| C1 | C6 | C5 | 118.8° | 120.0° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| C1 | C2 | C3 | 120.2° | 119.7° |
| C1 | C2 | N2 | 122.1° | 120.2° |
| C3 | C2 | N2 | 117.8° | 120.1° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C2 | N2 | HN2 | 109.5° | 120.0° |
| C2 | N2 | HN2A | 109.5° | 120.0° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C3 | C4 | C5 | 118.9° | 120.4° |
| C3 | C4 | H4 | 120.5° | 119.8° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
| C5 | C4 | H4 | 120.6° | 119.7° |
| C4 | C5 | C6 | 121.8° | 120.3° |
| C4 | C5 | H5 | 119.1° | 119.8° |
| C6 | C5 | H5 | 119.1° | 119.9° |
| C5 | C6 | H6 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | HN | HNA | 120.0° | 124.0° |
| N | CA | C | CB | 124.5° | 120.0° |
| N | CA | C | HA | 119.5° | 120.0° |
| N | CA | CB | HA | 119.3° | 120.0° |
| N | CA | C | O | 173.0° | 20.0° |
| N | CA | C | OXT | 17.3° | 160.0° |
| N | CA | CB | SG | 83.2° | 60.0° |
| N | CA | CB | HB | 36.8° | 60.0° |
| N | CA | CB | HBA | 156.0° | 180.0° |
| HN | N | CA | C | 90.5° | 60.0° |
| HN | N | CA | CB | 148.6° | 60.0° |
| HN | N | CA | HA | 32.8° | 180.0° |
| HNA | N | CA | C | 29.5° | 176.0° |
| HNA | N | CA | CB | 91.4° | 64.0° |
| HNA | N | CA | HA | 152.8° | 56.0° |
| C | CA | CB | HA | 123.2° | 120.0° |
| CA | C | O | OXT | 170.6° | 180.0° |
| CA | C | OXT | HOXT | 170.2° | 180.0° |
| C | CA | CB | SG | 159.3° | 180.0° |
| C | CA | CB | HB | 80.7° | 60.0° |
| C | CA | CB | HBA | 38.4° | 60.0° |
| CB | CA | C | O | 62.5° | 100.0° |
| CB | CA | C | OXT | 107.2° | 80.0° |
| CA | CB | SG | HB | 120.0° | 120.0° |
| CA | CB | SG | HBA | 120.8° | 120.0° |
| CA | CB | HB | HBA | 120.8° | 120.0° |
| CA | CB | SG | CO | 85.5° | 180.0° |
| HA | CA | C | O | 53.5° | 140.0° |
| HA | CA | C | OXT | 136.8° | 40.0° |
| HA | CA | CB | SG | 36.1° | 60.0° |
| HA | CA | CB | HB | 156.1° | 180.0° |
| HA | CA | CB | HBA | 84.8° | 60.0° |
| O | C | OXT | HOXT | 0.0° | 0.0° |
| SG | CB | HB | HBA | 120.9° | 120.0° |
| CB | SG | CO | C1 | 178.4° | 180.0° |
| CB | SG | CO | O2 | 2.4° | 0.0° |
| HB | CB | SG | CO | 34.4° | 60.0° |
| HBA | CB | SG | CO | 153.6° | 60.0° |
| SG | CO | C1 | O2 | 175.6° | 180.0° |
| SG | CO | C1 | C6 | 23.4° | 5.9° |
| SG | CO | C1 | C2 | 153.3° | 174.4° |
| CO | C1 | C6 | C2 | 176.9° | 179.7° |
| CO | C1 | C2 | C3 | 177.2° | 180.0° |
| CO | C1 | C2 | N2 | 3.8° | 0.1° |
| CO | C1 | C6 | C5 | 176.7° | 179.7° |
| CO | C1 | C6 | H6 | 3.3° | 0.3° |
| O2 | CO | C1 | C6 | 160.9° | 174.1° |
| O2 | CO | C1 | C2 | 22.3° | 5.6° |
| C6 | C1 | C2 | C3 | 0.5° | 0.4° |
| C6 | C1 | C2 | N2 | 179.5° | 179.8° |
| C1 | C6 | C5 | C4 | 0.7° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.3° | 179.7° |
| C1 | C2 | C3 | N2 | 179.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C1 | C2 | N2 | HN2 | 106.0° | 5.6° |
| C1 | C2 | N2 | HN2A | 14.0° | 174.4° |
| C2 | C1 | C6 | C5 | 0.2° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | N2 | HN2 | 75.1° | 174.5° |
| C3 | C2 | N2 | HN2A | 164.9° | 5.5° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| N2 | C2 | C3 | C4 | 179.7° | 180.0° |
| N2 | C2 | C3 | H3 | 0.3° | 0.1° |
| C2 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 179.7° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.3° |
