1RV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N05 | sing | 1.33Å | 1.36Å | Aromatic |
| C09 | N04 | doub | 1.31Å | 1.34Å | Aromatic |
| N05 | C08 | doub | 1.32Å | 1.36Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.33Å | Aromatic |
| C04 | S02 | sing | 1.75Å | 1.67Å | Aromatic |
| C04 | C03 | doub | 1.33Å | 1.41Å | Aromatic |
| S02 | C05 | sing | 1.71Å | 1.69Å | Aromatic |
| C03 | C02 | sing | 1.45Å | 1.45Å | Aromatic |
| N03 | C08 | sing | 1.35Å | 1.34Å | Aromatic |
| C08 | S01 | sing | 1.76Å | 1.79Å | |
| O02 | C06 | doub | 1.21Å | 1.21Å | |
| C05 | C02 | doub | 1.37Å | 1.42Å | Aromatic |
| C05 | N02 | sing | 1.39Å | 1.43Å | |
| C02 | C01 | sing | 1.47Å | 1.52Å | |
| S01 | C07 | sing | 1.81Å | 1.78Å | |
| C06 | N02 | sing | 1.35Å | 1.43Å | |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| C01 | O01 | doub | 1.22Å | 1.22Å | |
| C01 | N01 | sing | 1.35Å | 1.42Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| N02 | H3 | sing | 0.97Å | 1.00Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| N03 | H6 | sing | 0.97Å | 1.00Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C09 | N04 | 107.0° | 109.1° |
| C09 | N05 | C08 | 108.7° | 109.6° |
| N05 | C09 | H7 | 126.5° | 125.4° |
| C09 | N04 | N03 | 108.7° | 107.0° |
| N04 | C09 | H7 | 126.5° | 125.5° |
| N05 | C08 | N03 | 106.2° | 107.8° |
| N05 | C08 | S01 | 126.9° | 126.0° |
| N04 | N03 | C08 | 109.4° | 106.3° |
| N04 | N03 | H6 | 125.3° | 126.8° |
| S02 | C04 | C03 | 105.9° | 110.8° |
| C04 | S02 | C05 | 100.6° | 92.5° |
| S02 | C04 | H8 | 127.1° | 124.6° |
| C04 | C03 | C02 | 114.8° | 113.1° |
| C03 | C04 | H8 | 127.1° | 124.6° |
| C04 | C03 | H9 | 122.6° | 123.4° |
| S02 | C05 | C02 | 106.3° | 110.7° |
| S02 | C05 | N02 | 124.4° | 124.6° |
| C03 | C02 | C05 | 112.4° | 112.8° |
| C03 | C02 | C01 | 123.0° | 123.6° |
| C02 | C03 | H9 | 122.6° | 123.5° |
| N03 | C08 | S01 | 126.8° | 126.1° |
| C08 | N03 | H6 | 125.3° | 126.8° |
| C08 | S01 | C07 | 109.7° | 100.0° |
| O02 | C06 | N02 | 121.0° | 120.1° |
| O02 | C06 | C07 | 116.6° | 120.0° |
| C02 | C05 | N02 | 129.3° | 124.7° |
| C05 | C02 | C01 | 124.6° | 123.6° |
| C05 | N02 | C06 | 119.9° | 120.0° |
| C05 | N02 | H3 | 120.1° | 120.0° |
| C02 | C01 | O01 | 120.2° | 120.0° |
| C02 | C01 | N01 | 120.5° | 120.0° |
| S01 | C07 | C06 | 105.4° | 109.4° |
| S01 | C07 | H4 | 110.5° | 109.5° |
| S01 | C07 | H5 | 110.5° | 109.5° |
| N02 | C06 | C07 | 122.3° | 119.9° |
| C06 | N02 | H3 | 120.1° | 120.1° |
| C06 | C07 | H4 | 110.5° | 109.5° |
| C06 | C07 | H5 | 110.5° | 109.5° |
| O01 | C01 | N01 | 119.3° | 120.0° |
| C01 | N01 | H1 | 120.0° | 120.0° |
| C01 | N01 | H2 | 120.0° | 120.0° |
| H1 | N01 | H2 | 120.0° | 120.0° |
| H4 | C07 | H5 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C09 | N04 | H7 | 180.0° | 179.5° |
| N05 | C09 | N04 | N03 | 0.0° | 0.2° |
| C09 | N05 | C08 | N03 | 0.0° | 0.4° |
| C09 | N05 | C08 | S01 | 180.0° | 179.8° |
| N04 | C09 | N05 | C08 | 0.0° | 0.4° |
| C09 | N04 | N03 | C08 | 0.0° | 0.0° |
| C09 | N04 | N03 | H6 | 180.0° | 180.0° |
| N05 | C08 | N03 | N04 | 0.0° | 0.3° |
| N05 | C08 | N03 | S01 | 180.0° | 179.7° |
| N05 | C08 | S01 | C07 | 178.7° | 0.3° |
| N05 | C08 | N03 | H6 | 180.0° | 179.8° |
| C08 | N05 | C09 | H7 | 180.0° | 179.9° |
| N04 | N03 | C08 | H6 | 180.0° | 180.0° |
| N04 | N03 | C08 | S01 | 180.0° | 180.0° |
| N03 | N04 | C09 | H7 | 180.0° | 179.8° |
| S02 | C04 | C03 | H8 | 180.0° | 179.7° |
| S02 | C04 | C03 | C02 | 0.1° | 0.5° |
| C04 | S02 | C05 | C02 | 0.2° | 0.0° |
| C04 | S02 | C05 | N02 | 179.1° | 179.9° |
| S02 | C04 | C03 | H9 | 179.9° | 180.0° |
| C03 | C04 | S02 | C05 | 0.1° | 0.3° |
| C04 | C03 | C02 | H9 | 180.0° | 179.5° |
| C04 | C03 | C02 | C05 | 0.0° | 0.5° |
| C04 | C03 | C02 | C01 | 179.7° | 179.8° |
| S02 | C05 | C02 | C03 | 0.1° | 0.3° |
| S02 | C05 | C02 | N02 | 178.9° | 179.9° |
| S02 | C05 | C02 | C01 | 179.6° | 180.0° |
| S02 | C05 | N02 | C06 | 100.5° | 0.1° |
| S02 | C05 | N02 | H3 | 79.5° | 180.0° |
| C05 | S02 | C04 | H8 | 179.9° | 180.0° |
| C03 | C02 | C05 | C01 | 179.8° | 179.7° |
| C03 | C02 | C05 | N02 | 179.0° | 179.7° |
| C03 | C02 | C01 | O01 | 127.6° | 179.7° |
| C03 | C02 | C01 | N01 | 51.7° | 0.3° |
| C02 | C03 | C04 | H8 | 179.9° | 179.8° |
| N03 | C08 | S01 | C07 | 1.3° | 180.0° |
| C08 | S01 | C07 | C06 | 64.1° | 180.0° |
| C08 | S01 | C07 | H4 | 176.5° | 60.1° |
| C08 | S01 | C07 | H5 | 55.3° | 60.0° |
| S01 | C08 | N03 | H6 | 0.0° | 0.0° |
| O02 | C06 | N02 | C05 | 0.7° | 0.0° |
| O02 | C06 | C07 | S01 | 42.5° | 0.1° |
| O02 | C06 | N02 | C07 | 179.1° | 179.9° |
| O02 | C06 | N02 | H3 | 179.3° | 179.9° |
| O02 | C06 | C07 | H4 | 76.9° | 119.9° |
| O02 | C06 | C07 | H5 | 161.8° | 120.0° |
| C02 | C05 | N02 | C06 | 78.2° | 180.0° |
| C05 | C02 | C01 | O01 | 52.1° | 0.0° |
| C05 | C02 | C01 | N01 | 128.6° | 180.0° |
| C02 | C05 | N02 | H3 | 101.8° | 0.1° |
| C05 | C02 | C03 | H9 | 180.0° | 180.0° |
| N02 | C05 | C02 | C01 | 0.8° | 0.0° |
| C05 | N02 | C06 | H3 | 180.0° | 180.0° |
| C05 | N02 | C06 | C07 | 178.4° | 180.0° |
| C02 | C01 | O01 | N01 | 179.3° | 180.0° |
| C02 | C01 | N01 | H1 | 179.4° | 180.0° |
| C02 | C01 | N01 | H2 | 0.7° | 0.3° |
| C01 | C02 | C03 | H9 | 0.3° | 0.3° |
| S01 | C07 | C06 | N02 | 136.6° | 180.0° |
| S01 | C07 | C06 | H4 | 119.4° | 120.0° |
| S01 | C07 | C06 | H5 | 119.3° | 119.9° |
| S01 | C07 | H4 | H5 | 121.9° | 120.0° |
| N02 | C06 | C07 | H4 | 104.0° | 60.0° |
| N02 | C06 | C07 | H5 | 17.3° | 60.1° |
| C07 | C06 | N02 | H3 | 1.7° | 0.0° |
| C06 | C07 | H4 | H5 | 121.9° | 120.0° |
| O01 | C01 | N01 | H1 | 0.0° | 0.0° |
| O01 | C01 | N01 | H2 | 180.0° | 179.7° |
| C01 | N01 | H1 | H2 | 180.0° | 179.7° |
| H8 | C04 | C03 | H9 | 0.1° | 0.3° |
