OTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA1 | sing | 1.47Å | 1.47Å | |
| O | C | doub | 1.22Å | 1.24Å | |
| C7 | CA2 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| C | CA2 | sing | 1.47Å | 1.51Å | |
| CA2 | N3 | sing | 1.33Å | 1.42Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.29Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| CA1 | C2 | sing | 1.51Å | 1.49Å | |
| S1 | C4 | sing | 1.76Å | 1.73Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.45Å | |
| C2 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| O3 | C8 | sing | 1.35Å | 1.36Å | 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 | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.35Å | 1.38Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CA1 | C2 | 113.0° | 109.5° |
| CA1 | N | H | 109.5° | 111.0° |
| CA1 | N | H2 | 109.4° | 110.9° |
| N | CA1 | H4 | 108.6° | 109.5° |
| N | CA1 | H5 | 108.6° | 109.5° |
| O | C | CA2 | 116.8° | 120.0° |
| O | C | OXT | 124.4° | 120.0° |
| CA2 | C7 | S1 | 110.6° | 109.1° |
| C7 | CA2 | C | 122.8° | 122.4° |
| C7 | CA2 | N3 | 114.4° | 115.2° |
| CA2 | C7 | H11 | 124.7° | 125.5° |
| C7 | S1 | C4 | 90.1° | 90.6° |
| S1 | C7 | H11 | 124.7° | 125.4° |
| C | CA2 | N3 | 122.8° | 122.4° |
| CA2 | C | OXT | 118.7° | 120.0° |
| CA2 | N3 | C4 | 109.2° | 115.7° |
| C2 | N2 | C3 | 106.9° | 108.5° |
| N2 | C2 | CA1 | 127.0° | 125.4° |
| N2 | C2 | O3 | 112.0° | 109.2° |
| N2 | C3 | C4 | 125.1° | 126.4° |
| N2 | C3 | C8 | 107.3° | 107.2° |
| CA1 | C2 | O3 | 121.0° | 125.4° |
| C2 | CA1 | H4 | 108.6° | 109.4° |
| C2 | CA1 | H5 | 108.6° | 109.4° |
| S1 | C4 | N3 | 114.2° | 109.4° |
| S1 | C4 | C3 | 114.6° | 125.3° |
| N3 | C4 | C3 | 131.2° | 125.3° |
| C4 | C3 | C8 | 127.5° | 126.4° |
| C2 | O3 | C8 | 106.3° | 108.1° |
| C3 | C8 | O3 | 107.5° | 107.0° |
| C3 | C8 | H13 | 126.2° | 126.5° |
| O3 | C8 | H13 | 126.3° | 126.6° |
| H | N | H2 | 109.5° | 111.0° |
| H4 | CA1 | H5 | 109.5° | 109.5° |
| C | OXT | HXT | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA1 | C2 | N2 | 95.7° | 90.2° |
| N | CA1 | C2 | H4 | 120.5° | 120.1° |
| N | CA1 | C2 | H5 | 120.5° | 120.0° |
| N | CA1 | C2 | O3 | 83.6° | 90.0° |
| CA1 | N | H | H2 | 120.0° | 123.9° |
| N | CA1 | H4 | H5 | 118.4° | 120.0° |
| O | C | CA2 | C7 | 2.4° | 0.1° |
| O | C | CA2 | OXT | 179.7° | 180.0° |
| O | C | CA2 | N3 | 177.5° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CA2 | C7 | S1 | H11 | 180.0° | 179.8° |
| C7 | CA2 | C | N3 | 179.9° | 179.9° |
| CA2 | C7 | S1 | C4 | 11.7° | 0.3° |
| C7 | CA2 | N3 | C4 | 4.3° | 0.1° |
| C7 | CA2 | C | OXT | 177.3° | 180.0° |
| S1 | C7 | CA2 | C | 168.6° | 179.7° |
| S1 | C7 | CA2 | N3 | 11.5° | 0.2° |
| C7 | S1 | C4 | N3 | 9.7° | 0.4° |
| C7 | S1 | C4 | C3 | 168.3° | 180.0° |
| C | CA2 | N3 | C4 | 175.8° | 180.0° |
| C | CA2 | C7 | H11 | 11.4° | 0.1° |
| CA2 | C | OXT | HXT | 179.7° | 180.0° |
| CA2 | N3 | C4 | S1 | 4.9° | 0.3° |
| CA2 | N3 | C4 | C3 | 172.8° | 180.0° |
| N3 | CA2 | C7 | H11 | 168.5° | 179.9° |
| N3 | CA2 | C | OXT | 2.9° | 0.1° |
| N2 | C2 | CA1 | O3 | 179.3° | 179.8° |
| C2 | N2 | C3 | C4 | 177.7° | 180.0° |
| C2 | N2 | C3 | C8 | 1.1° | 0.0° |
| N2 | C2 | O3 | C8 | 0.3° | 0.4° |
| N2 | C2 | CA1 | H4 | 143.8° | 29.8° |
| N2 | C2 | CA1 | H5 | 24.8° | 149.8° |
| C3 | N2 | C2 | CA1 | 179.8° | 180.0° |
| N2 | C3 | C4 | S1 | 142.7° | 179.7° |
| N2 | C3 | C4 | N3 | 34.9° | 0.0° |
| N2 | C3 | C4 | C8 | 176.0° | 180.0° |
| C3 | N2 | C2 | O3 | 0.9° | 0.2° |
| N2 | C3 | C8 | O3 | 0.9° | 0.3° |
| N2 | C3 | C8 | H13 | 179.1° | 180.0° |
| CA1 | C2 | O3 | C8 | 179.7° | 179.8° |
| C2 | CA1 | N | H | 180.0° | 180.0° |
| C2 | CA1 | N | H2 | 60.0° | 56.0° |
| C2 | CA1 | H4 | H5 | 118.4° | 119.9° |
| S1 | C4 | N3 | C3 | 177.6° | 179.7° |
| S1 | C4 | C3 | C8 | 33.3° | 0.4° |
| C4 | S1 | C7 | H11 | 168.3° | 179.8° |
| N3 | C4 | C3 | C8 | 149.1° | 180.0° |
| C4 | C3 | C8 | O3 | 177.4° | 179.7° |
| C4 | C3 | C8 | H13 | 2.6° | 0.0° |
| C2 | O3 | C8 | C3 | 0.4° | 0.4° |
| O3 | C2 | CA1 | H4 | 36.9° | 150.0° |
| O3 | C2 | CA1 | H5 | 155.9° | 30.0° |
| C2 | O3 | C8 | H13 | 179.6° | 179.8° |
| C3 | C8 | O3 | H13 | 180.0° | 179.7° |
| H | N | CA1 | H4 | 59.5° | 59.9° |
| H | N | CA1 | H5 | 59.5° | 60.1° |
| H2 | N | CA1 | H4 | 60.5° | 64.0° |
| H2 | N | CA1 | H5 | 179.5° | 176.0° |
