W02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | CM3 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| CM3 | HM33 | sing | 1.09Å | 1.12Å | |
| CM3 | HM32 | sing | 1.09Å | 1.12Å | |
| CM3 | HM31 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C1C | sing | 1.51Å | 1.46Å | |
| C1C | C2C | sing | 1.53Å | 1.51Å | |
| C1C | H1C2 | sing | 1.09Å | 1.12Å | |
| C1C | H1C1 | sing | 1.09Å | 1.12Å | |
| C2C | C3C | sing | 1.53Å | 1.51Å | |
| C2C | H2C2 | sing | 1.09Å | 1.11Å | |
| C2C | H2C1 | sing | 1.09Å | 1.11Å | |
| C3C | O1B | sing | 1.43Å | 1.37Å | |
| C3C | H3C2 | sing | 1.09Å | 1.12Å | |
| C3C | H3C1 | sing | 1.09Å | 1.12Å | |
| O1B | C1B | sing | 1.36Å | 1.37Å | |
| C1B | C2B | doub | 1.39Å | 1.42Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.43Å | Aromatic |
| C2B | CM2 | sing | 1.51Å | 1.52Å | |
| C2B | C3B | sing | 1.38Å | 1.42Å | Aromatic |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| C3B | C4B | doub | 1.39Å | 1.42Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C5B | sing | 1.39Å | 1.42Å | Aromatic |
| C4B | N2A | sing | 1.40Å | 1.49Å | Aromatic |
| C5B | C6B | doub | 1.38Å | 1.40Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | CM6 | sing | 1.51Å | 1.52Å | |
| CM6 | HM63 | sing | 1.09Å | 1.12Å | |
| CM6 | HM62 | sing | 1.09Å | 1.12Å | |
| CM6 | HM61 | sing | 1.09Å | 1.11Å | |
| N2A | N1A | sing | 1.29Å | 1.30Å | Aromatic |
| N2A | N3A | sing | 1.40Å | 1.35Å | Aromatic |
| N1A | N5A | doub | 1.29Å | 1.32Å | Aromatic |
| N3A | C4A | doub | 1.31Å | 1.33Å | Aromatic |
| C4A | CM4 | sing | 1.51Å | 1.48Å | |
| C4A | N5A | sing | 1.33Å | 1.36Å | Aromatic |
| CM4 | HM43 | sing | 1.09Å | 1.12Å | |
| CM4 | HM42 | sing | 1.09Å | 1.12Å | |
| CM4 | HM41 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | O1 | C5 | 107.6° | 111.6° |
| O1 | N2 | C3 | 105.5° | 111.7° |
| O1 | C5 | C4 | 109.6° | 106.4° |
| O1 | C5 | C1C | 114.5° | 126.8° |
| N2 | C3 | CM3 | 120.7° | 126.9° |
| N2 | C3 | C4 | 111.4° | 106.4° |
| CM3 | C3 | C4 | 128.0° | 126.7° |
| C3 | CM3 | HM33 | 120.7° | 109.5° |
| C3 | CM3 | HM32 | 108.2° | 109.4° |
| C3 | CM3 | HM31 | 108.2° | 109.5° |
| C3 | C4 | C5 | 105.8° | 104.0° |
| C3 | C4 | H4 | 128.5° | 128.1° |
| HM33 | CM3 | HM32 | 108.1° | 109.6° |
| HM33 | CM3 | HM31 | 108.2° | 109.4° |
| HM32 | CM3 | HM31 | 101.8° | 109.4° |
| C5 | C4 | H4 | 125.6° | 128.0° |
| C4 | C5 | C1C | 135.1° | 126.8° |
| C5 | C1C | C2C | 109.9° | 109.5° |
| C5 | C1C | H1C2 | 112.1° | 109.4° |
| C5 | C1C | H1C1 | 112.0° | 109.4° |
| C2C | C1C | H1C2 | 112.1° | 109.5° |
| C2C | C1C | H1C1 | 112.1° | 109.5° |
| C1C | C2C | C3C | 110.8° | 109.5° |
| C1C | C2C | H2C2 | 111.7° | 109.4° |
| C1C | C2C | H2C1 | 111.7° | 109.5° |
| H1C2 | C1C | H1C1 | 98.3° | 109.5° |
| C3C | C2C | H2C2 | 111.7° | 109.5° |
| C3C | C2C | H2C1 | 111.7° | 109.5° |
| C2C | C3C | O1B | 105.4° | 109.5° |
| C2C | C3C | H3C2 | 113.8° | 109.5° |
| C2C | C3C | H3C1 | 113.8° | 109.5° |
| H2C2 | C2C | H2C1 | 98.8° | 109.4° |
| O1B | C3C | H3C2 | 113.7° | 109.5° |
| O1B | C3C | H3C1 | 113.8° | 109.4° |
| C3C | O1B | C1B | 118.5° | 106.8° |
| H3C2 | C3C | H3C1 | 96.7° | 109.4° |
| O1B | C1B | C2B | 120.3° | 120.0° |
| O1B | C1B | C6B | 122.3° | 120.0° |
| C2B | C1B | C6B | 117.3° | 120.0° |
| C1B | C2B | CM2 | 118.6° | 120.0° |
| C1B | C2B | C3B | 122.0° | 120.0° |
| C1B | C6B | C5B | 121.7° | 120.0° |
| C1B | C6B | CM6 | 120.8° | 120.0° |
| CM2 | C2B | C3B | 119.4° | 120.0° |
| C2B | CM2 | HM23 | 118.6° | 109.5° |
| C2B | CM2 | HM22 | 108.9° | 109.5° |
| C2B | CM2 | HM21 | 108.9° | 109.5° |
| C2B | C3B | C4B | 119.1° | 120.0° |
| C2B | C3B | H3B | 120.4° | 120.0° |
| HM23 | CM2 | HM22 | 109.0° | 109.5° |
| HM23 | CM2 | HM21 | 109.0° | 109.5° |
| HM22 | CM2 | HM21 | 101.1° | 109.4° |
| C4B | C3B | H3B | 120.5° | 119.9° |
| C3B | C4B | C5B | 120.0° | 119.9° |
| C3B | C4B | N2A | 119.8° | 120.1° |
| C5B | C4B | N2A | 120.2° | 120.0° |
| C4B | C5B | C6B | 119.9° | 120.1° |
| C4B | C5B | H5B | 120.7° | 120.0° |
| C4B | N2A | N1A | 120.7° | 126.5° |
| C4B | N2A | N3A | 124.7° | 126.6° |
| C6B | C5B | H5B | 119.5° | 120.0° |
| C5B | C6B | CM6 | 117.5° | 120.0° |
| C6B | CM6 | HM63 | 120.8° | 109.5° |
| C6B | CM6 | HM62 | 108.2° | 109.5° |
| C6B | CM6 | HM61 | 108.2° | 109.5° |
| HM63 | CM6 | HM62 | 108.2° | 109.5° |
| HM63 | CM6 | HM61 | 108.1° | 109.5° |
| HM62 | CM6 | HM61 | 101.7° | 109.4° |
| N1A | N2A | N3A | 114.5° | 106.9° |
| N2A | N1A | N5A | 106.2° | 109.5° |
| N2A | N3A | C4A | 101.1° | 106.0° |
| N1A | N5A | C4A | 106.7° | 110.0° |
| N3A | C4A | CM4 | 126.6° | 126.2° |
| N3A | C4A | N5A | 111.4° | 107.6° |
| CM4 | C4A | N5A | 122.0° | 126.2° |
| C4A | CM4 | HM43 | 126.6° | 109.5° |
| C4A | CM4 | HM42 | 106.2° | 109.5° |
| C4A | CM4 | HM41 | 106.2° | 109.5° |
| HM43 | CM4 | HM42 | 106.2° | 109.5° |
| HM43 | CM4 | HM41 | 106.2° | 109.4° |
| HM42 | CM4 | HM41 | 103.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N2 | C3 | CM3 | 179.3° | 179.8° |
| O1 | N2 | C3 | C4 | 0.1° | 0.5° |
| N2 | O1 | C5 | C4 | 0.0° | 0.3° |
| N2 | O1 | C5 | C1C | 171.3° | 179.7° |
| C5 | O1 | N2 | C3 | 0.1° | 0.5° |
| O1 | C5 | C4 | C3 | 0.0° | 0.0° |
| O1 | C5 | C4 | C1C | 168.8° | 180.0° |
| O1 | C5 | C4 | H4 | 179.9° | 179.9° |
| O1 | C5 | C1C | C2C | 70.3° | 90.0° |
| O1 | C5 | C1C | H1C2 | 55.0° | 150.0° |
| O1 | C5 | C1C | H1C1 | 164.4° | 30.0° |
| N2 | C3 | CM3 | C4 | 179.3° | 179.6° |
| N2 | C3 | CM3 | HM33 | 180.0° | 149.7° |
| N2 | C3 | CM3 | HM32 | 54.8° | 29.6° |
| N2 | C3 | CM3 | HM31 | 54.8° | 90.3° |
| N2 | C3 | C4 | C5 | 0.1° | 0.3° |
| N2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | CM3 | HM33 | HM32 | 125.2° | 120.0° |
| C3 | CM3 | HM33 | HM31 | 125.3° | 120.0° |
| C3 | CM3 | HM32 | HM31 | 113.9° | 119.9° |
| CM3 | C3 | C4 | C5 | 179.3° | 180.0° |
| CM3 | C3 | C4 | H4 | 0.8° | 0.1° |
| C4 | C3 | CM3 | HM33 | 0.7° | 29.9° |
| C4 | C3 | CM3 | HM32 | 125.9° | 150.1° |
| C4 | C3 | CM3 | HM31 | 124.6° | 90.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | C1C | 168.9° | 180.0° |
| HM33 | CM3 | HM32 | HM31 | 113.8° | 120.0° |
| C4 | C5 | C1C | C2C | 121.2° | 90.0° |
| C4 | C5 | C1C | H1C2 | 113.5° | 30.0° |
| C4 | C5 | C1C | H1C1 | 4.1° | 150.0° |
| H4 | C4 | C5 | C1C | 11.1° | 0.1° |
| C5 | C1C | C2C | H1C2 | 125.3° | 120.0° |
| C5 | C1C | C2C | H1C1 | 125.3° | 120.0° |
| C5 | C1C | H1C2 | H1C1 | 117.9° | 119.9° |
| C5 | C1C | C2C | C3C | 179.2° | 180.0° |
| C5 | C1C | C2C | H2C2 | 54.0° | 60.0° |
| C5 | C1C | C2C | H2C1 | 55.6° | 59.9° |
| C2C | C1C | H1C2 | H1C1 | 118.0° | 120.1° |
| C1C | C2C | C3C | H2C2 | 125.2° | 119.9° |
| C1C | C2C | C3C | H2C1 | 125.2° | 120.1° |
| C1C | C2C | H2C2 | H2C1 | 117.6° | 120.0° |
| C1C | C2C | C3C | O1B | 96.1° | 179.9° |
| C1C | C2C | C3C | H3C2 | 29.2° | 60.0° |
| C1C | C2C | C3C | H3C1 | 138.7° | 59.9° |
| H1C2 | C1C | C2C | C3C | 55.5° | 60.1° |
| H1C2 | C1C | C2C | H2C2 | 179.3° | 180.0° |
| H1C2 | C1C | C2C | H2C1 | 69.7° | 60.0° |
| H1C1 | C1C | C2C | C3C | 53.9° | 60.0° |
| H1C1 | C1C | C2C | H2C2 | 71.3° | 60.0° |
| H1C1 | C1C | C2C | H2C1 | 179.2° | 179.9° |
| C3C | C2C | H2C2 | H2C1 | 117.7° | 120.0° |
| C2C | C3C | O1B | H3C2 | 125.2° | 120.0° |
| C2C | C3C | O1B | H3C1 | 125.3° | 120.0° |
| C2C | C3C | H3C2 | H3C1 | 119.7° | 120.0° |
| C2C | C3C | O1B | C1B | 178.5° | 180.0° |
| H2C2 | C2C | C3C | O1B | 138.7° | 60.0° |
| H2C2 | C2C | C3C | H3C2 | 96.0° | 180.0° |
| H2C2 | C2C | C3C | H3C1 | 13.5° | 60.0° |
| H2C1 | C2C | C3C | O1B | 29.2° | 60.0° |
| H2C1 | C2C | C3C | H3C2 | 154.4° | 60.1° |
| H2C1 | C2C | C3C | H3C1 | 96.1° | 180.0° |
| O1B | C3C | H3C2 | H3C1 | 119.7° | 120.0° |
| C3C | O1B | C1B | C2B | 94.5° | 90.0° |
| C3C | O1B | C1B | C6B | 83.0° | 90.3° |
| H3C2 | C3C | O1B | C1B | 56.3° | 60.0° |
| H3C1 | C3C | O1B | C1B | 53.2° | 60.0° |
| O1B | C1B | C2B | C6B | 177.6° | 179.7° |
| O1B | C1B | C2B | CM2 | 2.3° | 0.0° |
| O1B | C1B | C2B | C3B | 177.2° | 180.0° |
| O1B | C1B | C6B | C5B | 176.7° | 179.8° |
| O1B | C1B | C6B | CM6 | 5.2° | 0.2° |
| C1B | C2B | CM2 | C3B | 179.5° | 180.0° |
| C1B | C2B | CM2 | HM23 | 180.0° | 30.0° |
| C1B | C2B | CM2 | HM22 | 54.7° | 150.1° |
| C1B | C2B | CM2 | HM21 | 54.7° | 90.0° |
| C1B | C2B | C3B | C4B | 0.3° | 0.0° |
| C1B | C2B | C3B | H3B | 179.8° | 180.0° |
| C2B | C1B | C6B | C5B | 0.8° | 0.5° |
| C2B | C1B | C6B | CM6 | 177.3° | 180.0° |
| C6B | C1B | C2B | CM2 | 179.9° | 179.7° |
| C6B | C1B | C2B | C3B | 0.4° | 0.2° |
| C1B | C6B | C5B | C4B | 0.6° | 0.5° |
| C1B | C6B | C5B | CM6 | 178.2° | 179.5° |
| C1B | C6B | C5B | H5B | 179.4° | 179.8° |
| C1B | C6B | CM6 | HM63 | 180.0° | 149.5° |
| C1B | C6B | CM6 | HM62 | 54.7° | 29.5° |
| C1B | C6B | CM6 | HM61 | 54.7° | 90.5° |
| C2B | CM2 | HM23 | HM22 | 125.2° | 120.0° |
| C2B | CM2 | HM23 | HM21 | 125.3° | 120.0° |
| C2B | CM2 | HM22 | HM21 | 114.6° | 119.9° |
| CM2 | C2B | C3B | C4B | 179.2° | 180.0° |
| CM2 | C2B | C3B | H3B | 0.8° | 0.0° |
| C3B | C2B | CM2 | HM23 | 0.5° | 150.0° |
| C3B | C2B | CM2 | HM22 | 124.8° | 29.9° |
| C3B | C2B | CM2 | HM21 | 125.8° | 90.0° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 0.5° | 0.0° |
| C2B | C3B | C4B | N2A | 177.8° | 180.0° |
| HM23 | CM2 | HM22 | HM21 | 114.7° | 120.0° |
| C3B | C4B | C5B | N2A | 178.3° | 180.0° |
| C3B | C4B | C5B | C6B | 0.1° | 0.3° |
| C3B | C4B | C5B | H5B | 179.9° | 180.0° |
| C3B | C4B | N2A | N1A | 14.5° | 0.0° |
| C3B | C4B | N2A | N3A | 165.9° | 179.7° |
| H3B | C3B | C4B | C5B | 179.5° | 180.0° |
| H3B | C3B | C4B | N2A | 2.2° | 0.0° |
| C4B | C5B | C6B | H5B | 180.0° | 179.7° |
| C4B | C5B | C6B | CM6 | 177.6° | 180.0° |
| C5B | C4B | N2A | N1A | 167.2° | 180.0° |
| C5B | C4B | N2A | N3A | 12.5° | 0.3° |
| N2A | C4B | C5B | C6B | 178.2° | 179.7° |
| N2A | C4B | C5B | H5B | 1.8° | 0.0° |
| C4B | N2A | N1A | N3A | 179.7° | 179.8° |
| C4B | N2A | N1A | N5A | 179.9° | 179.9° |
| C4B | N2A | N3A | C4A | 180.0° | 179.8° |
| C5B | C6B | CM6 | HM63 | 1.9° | 30.0° |
| C5B | C6B | CM6 | HM62 | 123.4° | 150.0° |
| C5B | C6B | CM6 | HM61 | 127.1° | 90.0° |
| H5B | C5B | C6B | CM6 | 2.4° | 0.2° |
| C6B | CM6 | HM63 | HM62 | 125.3° | 120.0° |
| C6B | CM6 | HM63 | HM61 | 125.3° | 120.1° |
| C6B | CM6 | HM62 | HM61 | 113.8° | 120.0° |
| HM63 | CM6 | HM62 | HM61 | 113.7° | 120.0° |
| N1A | N2A | N3A | C4A | 0.3° | 0.5° |
| N2A | N1A | N5A | C4A | 0.0° | 0.0° |
| N3A | N2A | N1A | N5A | 0.2° | 0.3° |
| N2A | N3A | C4A | CM4 | 178.5° | 179.8° |
| N2A | N3A | C4A | N5A | 0.3° | 0.4° |
| N1A | N5A | C4A | N3A | 0.2° | 0.3° |
| N1A | N5A | C4A | CM4 | 178.7° | 180.0° |
| N3A | C4A | CM4 | N5A | 178.7° | 179.7° |
| N3A | C4A | CM4 | HM43 | 180.0° | 89.7° |
| N3A | C4A | CM4 | HM42 | 54.7° | 30.3° |
| N3A | C4A | CM4 | HM41 | 54.7° | 150.4° |
| C4A | CM4 | HM43 | HM42 | 125.3° | 120.0° |
| C4A | CM4 | HM43 | HM41 | 125.3° | 120.0° |
| C4A | CM4 | HM42 | HM41 | 111.5° | 120.1° |
| N5A | C4A | CM4 | HM43 | 1.3° | 90.0° |
| N5A | C4A | CM4 | HM42 | 126.6° | 150.0° |
| N5A | C4A | CM4 | HM41 | 124.0° | 29.9° |
| HM43 | CM4 | HM42 | HM41 | 111.5° | 119.9° |
