EXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.21Å | 1.24Å | |
| C | O2 | sing | 1.34Å | 1.27Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| N | CA | sing | 1.47Å | 1.49Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CB | C1 | sing | 1.51Å | 1.55Å | |
| C1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | C9 | sing | 1.45Å | 1.40Å | Aromatic |
| C2 | S3 | sing | 1.75Å | 1.71Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
| S3 | C4 | sing | 1.76Å | 1.69Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| CA | H8 | sing | 1.09Å | 1.10Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| CB | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 122.3° | 120.0° |
| O1 | C | CA | 118.7° | 120.0° |
| O2 | C | CA | 118.9° | 120.0° |
| C | O2 | H12 | 109.5° | 117.0° |
| C | CA | N | 111.6° | 109.5° |
| C | CA | CB | 106.3° | 109.5° |
| C | CA | H8 | 106.9° | 109.5° |
| N | CA | CB | 117.7° | 109.4° |
| CA | N | H7 | 109.5° | 111.0° |
| CA | N | H5 | 109.5° | 111.0° |
| N | CA | H8 | 107.3° | 109.4° |
| CA | CB | C1 | 113.3° | 109.5° |
| CB | CA | H8 | 106.5° | 109.5° |
| CA | CB | H10 | 108.5° | 109.4° |
| CA | CB | H9 | 108.5° | 109.5° |
| CB | C1 | C2 | 126.1° | 122.5° |
| CB | C1 | C9 | 118.8° | 122.5° |
| C1 | CB | H10 | 108.5° | 109.5° |
| C1 | CB | H9 | 108.5° | 109.5° |
| C2 | C1 | C9 | 115.1° | 114.9° |
| C1 | C2 | S3 | 105.0° | 111.4° |
| C1 | C2 | H11 | 127.5° | 124.3° |
| C1 | C9 | C8 | 121.9° | 129.4° |
| C1 | C9 | C4 | 116.1° | 111.8° |
| C2 | S3 | C4 | 98.3° | 92.2° |
| S3 | C2 | H11 | 127.5° | 124.3° |
| C9 | C8 | C5 | 117.5° | 120.5° |
| C8 | C9 | C4 | 121.9° | 118.8° |
| C9 | C8 | H4 | 121.3° | 119.7° |
| C8 | C5 | C6 | 119.7° | 120.6° |
| C8 | C5 | H1 | 120.1° | 119.7° |
| C5 | C8 | H4 | 121.2° | 119.8° |
| C9 | C4 | S3 | 105.4° | 109.6° |
| C9 | C4 | C7 | 120.2° | 119.8° |
| S3 | C4 | C7 | 134.4° | 130.6° |
| C5 | C6 | C7 | 122.1° | 120.2° |
| C6 | C5 | H1 | 120.1° | 119.7° |
| C5 | C6 | H2 | 118.9° | 119.9° |
| C4 | C7 | C6 | 118.5° | 120.2° |
| C4 | C7 | H3 | 120.8° | 119.9° |
| C7 | C6 | H2 | 119.0° | 119.9° |
| C6 | C7 | H3 | 120.7° | 119.9° |
| H7 | N | H5 | 109.5° | 111.0° |
| H10 | CB | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | CA | 175.6° | 180.0° |
| O1 | C | CA | N | 0.6° | 20.0° |
| O1 | C | CA | CB | 130.2° | 100.0° |
| O1 | C | CA | H8 | 116.4° | 139.9° |
| O1 | C | O2 | H12 | 0.0° | 0.0° |
| O2 | C | CA | N | 175.1° | 160.0° |
| O2 | C | CA | CB | 45.6° | 80.0° |
| O2 | C | CA | H8 | 67.9° | 40.0° |
| C | CA | N | CB | 123.3° | 120.0° |
| C | CA | N | H8 | 116.8° | 120.0° |
| C | CA | CB | H8 | 113.7° | 120.0° |
| C | CA | CB | C1 | 74.7° | 175.0° |
| C | CA | N | H7 | 180.0° | 176.0° |
| C | CA | N | H5 | 60.0° | 60.0° |
| C | CA | CB | H10 | 45.9° | 55.0° |
| C | CA | CB | H9 | 164.7° | 65.0° |
| CA | C | O2 | H12 | 175.6° | 180.0° |
| N | CA | CB | H8 | 120.3° | 120.0° |
| N | CA | CB | C1 | 159.4° | 65.0° |
| CA | N | H7 | H5 | 120.0° | 124.0° |
| N | CA | CB | H10 | 80.1° | 175.0° |
| N | CA | CB | H9 | 38.8° | 55.0° |
| CA | CB | C1 | H10 | 120.5° | 120.0° |
| CA | CB | C1 | H9 | 120.6° | 120.1° |
| CA | CB | C1 | C2 | 104.0° | 95.0° |
| CA | CB | C1 | C9 | 75.8° | 85.0° |
| CB | CA | N | H7 | 56.7° | 64.0° |
| CB | CA | N | H5 | 63.3° | 60.0° |
| CA | CB | H10 | H9 | 118.2° | 120.0° |
| CB | C1 | C2 | C9 | 179.8° | 180.0° |
| CB | C1 | C2 | S3 | 178.5° | 179.8° |
| CB | C1 | C9 | C8 | 0.4° | 0.0° |
| CB | C1 | C9 | C4 | 178.6° | 180.0° |
| C1 | CB | CA | H8 | 39.0° | 54.9° |
| C1 | CB | H10 | H9 | 118.3° | 120.0° |
| CB | C1 | C2 | H11 | 1.5° | 0.0° |
| C1 | C2 | S3 | H11 | 180.0° | 179.7° |
| C2 | C1 | C9 | C8 | 179.8° | 180.0° |
| C2 | C1 | C9 | C4 | 1.6° | 0.1° |
| C1 | C2 | S3 | C4 | 1.2° | 0.3° |
| C2 | C1 | CB | H10 | 16.6° | 145.0° |
| C2 | C1 | CB | H9 | 135.5° | 25.0° |
| C9 | C1 | C2 | S3 | 1.7° | 0.3° |
| C1 | C9 | C8 | C4 | 178.1° | 179.9° |
| C1 | C9 | C8 | C5 | 178.9° | 179.9° |
| C1 | C9 | C4 | S3 | 0.5° | 0.2° |
| C1 | C9 | C4 | C7 | 179.9° | 180.0° |
| C1 | C9 | C8 | H4 | 1.1° | 0.1° |
| C9 | C1 | CB | H10 | 163.6° | 35.0° |
| C9 | C1 | CB | H9 | 44.7° | 155.0° |
| C9 | C1 | C2 | H11 | 178.3° | 180.0° |
| C2 | S3 | C4 | C9 | 0.4° | 0.3° |
| C2 | S3 | C4 | C7 | 178.8° | 180.0° |
| C9 | C8 | C5 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | S3 | 178.7° | 179.8° |
| C9 | C8 | C5 | C6 | 0.3° | 0.0° |
| C8 | C9 | C4 | C7 | 1.9° | 0.0° |
| C9 | C8 | C5 | H1 | 179.7° | 180.0° |
| C5 | C8 | C9 | C4 | 0.8° | 0.0° |
| C8 | C5 | C6 | H1 | 180.0° | 180.0° |
| C8 | C5 | C6 | C7 | 0.4° | 0.1° |
| C8 | C5 | C6 | H2 | 179.6° | 180.0° |
| C9 | C4 | S3 | C7 | 179.3° | 179.8° |
| C9 | C4 | C7 | C6 | 1.7° | 0.0° |
| C9 | C4 | C7 | H3 | 178.3° | 179.9° |
| C4 | C9 | C8 | H4 | 179.2° | 180.0° |
| S3 | C4 | C7 | C6 | 179.1° | 179.7° |
| S3 | C4 | C7 | H3 | 0.9° | 0.4° |
| C4 | S3 | C2 | H11 | 178.8° | 180.0° |
| C5 | C6 | C7 | C4 | 0.6° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | H3 | 179.4° | 180.0° |
| C6 | C5 | C8 | H4 | 179.7° | 180.0° |
| C4 | C7 | C6 | H3 | 180.0° | 179.9° |
| C4 | C7 | C6 | H2 | 179.4° | 180.0° |
| C7 | C6 | C5 | H1 | 179.6° | 180.0° |
| H1 | C5 | C6 | H2 | 0.4° | 0.1° |
| H1 | C5 | C8 | H4 | 0.3° | 0.0° |
| H2 | C6 | C7 | H3 | 0.6° | 0.1° |
| H7 | N | CA | H8 | 63.2° | 56.1° |
| H5 | N | CA | H8 | 176.8° | 180.0° |
| H8 | CA | CB | H10 | 159.6° | 65.1° |
| H8 | CA | CB | H9 | 81.5° | 175.0° |
