TOZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA1 | sing | 1.47Å | 1.48Å | |
| CA1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.39Å | Aromatic |
| S1 | C8 | sing | 1.76Å | 1.71Å | Aromatic |
| C3 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.44Å | |
| N3 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | CA2 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| CA2 | C | sing | 1.47Å | 1.48Å | |
| CA2 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.22Å | |
| C | OXT | sing | 1.35Å | 1.23Å | |
| O3 | C7 | sing | 1.34Å | 1.37Å | Aromatic |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA1 | H4 | sing | 1.09Å | 1.10Å | |
| CA1 | H5 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CA1 | C2 | 113.9° | 109.5° |
| CA1 | N | H | 109.5° | 110.9° |
| CA1 | N | H2 | 109.5° | 111.0° |
| N | CA1 | H4 | 108.3° | 109.4° |
| N | CA1 | H5 | 108.3° | 109.5° |
| CA1 | C2 | N2 | 123.7° | 124.7° |
| CA1 | C2 | S1 | 121.2° | 124.7° |
| C2 | CA1 | H4 | 108.4° | 109.5° |
| C2 | CA1 | H5 | 108.4° | 109.5° |
| N2 | C2 | S1 | 115.1° | 110.6° |
| C2 | N2 | C3 | 110.1° | 117.2° |
| C2 | S1 | C8 | 88.5° | 90.5° |
| N2 | C3 | C8 | 114.3° | 114.0° |
| N2 | C3 | C4 | 119.7° | 123.0° |
| S1 | C8 | C3 | 111.4° | 107.9° |
| S1 | C8 | H8 | 124.3° | 126.0° |
| C8 | C3 | C4 | 126.0° | 123.0° |
| C3 | C8 | H8 | 124.3° | 126.1° |
| C3 | C4 | N3 | 126.8° | 125.6° |
| C3 | C4 | O3 | 121.6° | 125.5° |
| C4 | N3 | CA2 | 106.1° | 108.5° |
| N3 | C4 | O3 | 111.6° | 109.0° |
| N3 | CA2 | C | 122.7° | 126.4° |
| N3 | CA2 | C7 | 107.9° | 107.2° |
| C4 | O3 | C7 | 106.2° | 108.2° |
| C | CA2 | C7 | 129.4° | 126.4° |
| CA2 | C | O | 117.6° | 120.0° |
| CA2 | C | OXT | 117.4° | 120.0° |
| CA2 | C7 | O3 | 108.3° | 107.2° |
| CA2 | C7 | H7 | 125.9° | 126.4° |
| O | C | OXT | 125.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| O3 | C7 | H7 | 125.8° | 126.4° |
| H | N | H2 | 109.5° | 111.0° |
| H4 | CA1 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA1 | C2 | H4 | 120.6° | 119.9° |
| N | CA1 | C2 | H5 | 120.6° | 120.1° |
| N | CA1 | C2 | N2 | 138.4° | 90.0° |
| N | CA1 | C2 | S1 | 41.6° | 90.4° |
| CA1 | N | H | H2 | 120.0° | 123.9° |
| N | CA1 | H4 | H5 | 118.0° | 120.0° |
| CA1 | C2 | N2 | S1 | 180.0° | 179.7° |
| CA1 | C2 | N2 | C3 | 172.6° | 179.9° |
| CA1 | C2 | S1 | C8 | 176.1° | 180.0° |
| C2 | CA1 | N | H | 180.0° | 56.1° |
| C2 | CA1 | N | H2 | 60.0° | 180.0° |
| C2 | CA1 | H4 | H5 | 118.0° | 120.0° |
| N2 | C2 | S1 | C8 | 3.8° | 0.3° |
| C2 | N2 | C3 | C8 | 8.1° | 0.0° |
| C2 | N2 | C3 | C4 | 172.8° | 180.0° |
| N2 | C2 | CA1 | H4 | 101.0° | 30.0° |
| N2 | C2 | CA1 | H5 | 17.7° | 149.9° |
| S1 | C2 | N2 | C3 | 7.3° | 0.2° |
| C2 | S1 | C8 | C3 | 1.0° | 0.3° |
| S1 | C2 | CA1 | H4 | 79.1° | 149.7° |
| S1 | C2 | CA1 | H5 | 162.2° | 29.7° |
| C2 | S1 | C8 | H8 | 179.0° | 179.9° |
| N2 | C3 | C8 | S1 | 5.3° | 0.3° |
| N2 | C3 | C8 | C4 | 179.1° | 180.0° |
| N2 | C3 | C4 | N3 | 9.7° | 0.2° |
| N2 | C3 | C4 | O3 | 168.9° | 180.0° |
| N2 | C3 | C8 | H8 | 174.7° | 180.0° |
| S1 | C8 | C3 | H8 | 180.0° | 179.7° |
| S1 | C8 | C3 | C4 | 175.6° | 179.8° |
| C8 | C3 | C4 | N3 | 171.3° | 179.8° |
| C8 | C3 | C4 | O3 | 10.1° | 0.1° |
| C3 | C4 | N3 | O3 | 178.7° | 179.8° |
| C3 | C4 | N3 | CA2 | 179.0° | 180.0° |
| C3 | C4 | O3 | C7 | 178.9° | 179.8° |
| C4 | C3 | C8 | H8 | 4.4° | 0.0° |
| C4 | N3 | CA2 | C | 178.8° | 180.0° |
| C4 | N3 | CA2 | C7 | 0.4° | 0.1° |
| N3 | C4 | O3 | C7 | 0.2° | 0.4° |
| CA2 | N3 | C4 | O3 | 0.4° | 0.2° |
| N3 | CA2 | C | C7 | 179.0° | 180.0° |
| N3 | CA2 | C | O | 110.6° | 180.0° |
| N3 | CA2 | C | OXT | 69.5° | 0.1° |
| N3 | CA2 | C7 | O3 | 0.3° | 0.3° |
| N3 | CA2 | C7 | H7 | 179.7° | 179.9° |
| C4 | O3 | C7 | CA2 | 0.1° | 0.4° |
| C4 | O3 | C7 | H7 | 180.0° | 179.8° |
| CA2 | C | O | OXT | 179.8° | 180.0° |
| C | CA2 | C7 | O3 | 178.8° | 179.7° |
| CA2 | C | OXT | HXT | 179.8° | 180.0° |
| C | CA2 | C7 | H7 | 1.2° | 0.0° |
| C7 | CA2 | C | O | 70.4° | 0.0° |
| C7 | CA2 | C | OXT | 109.5° | 180.0° |
| CA2 | C7 | O3 | H7 | 180.0° | 179.8° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H | N | CA1 | H4 | 59.4° | 176.1° |
| H | N | CA1 | H5 | 59.3° | 64.0° |
| H2 | N | CA1 | H4 | 60.7° | 60.1° |
| H2 | N | CA1 | H5 | 179.4° | 59.9° |
