W01
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | N2 | sing | 1.21Å | 1.43Å | Aromatic |
O1 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
N2 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
C3 | CM3 | sing | 1.51Å | 1.48Å | |
C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
CM3 | HM31 | sing | 1.09Å | 1.12Å | |
CM3 | HM32 | sing | 1.09Å | 1.12Å | |
CM3 | HM33 | sing | 1.09Å | 1.11Å | |
C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C1C | sing | 1.51Å | 1.47Å | |
C1C | C2C | sing | 1.53Å | 1.51Å | |
C1C | H1C1 | sing | 1.09Å | 1.12Å | |
C1C | H1C2 | sing | 1.09Å | 1.12Å | |
C2C | C3C | sing | 1.53Å | 1.51Å | |
C2C | H2C1 | sing | 1.09Å | 1.11Å | |
C2C | H2C2 | sing | 1.09Å | 1.11Å | |
C3C | O1B | sing | 1.43Å | 1.39Å | |
C3C | H3C1 | sing | 1.09Å | 1.12Å | |
C3C | H3C2 | sing | 1.09Å | 1.11Å | |
O1B | C1B | sing | 1.36Å | 1.34Å | |
C1B | C2B | doub | 1.39Å | 1.44Å | Aromatic |
C1B | C6B | sing | 1.39Å | 1.44Å | Aromatic |
C2B | CM2 | sing | 1.51Å | 1.49Å | |
C2B | C3B | sing | 1.38Å | 1.43Å | Aromatic |
CM2 | HM21 | sing | 1.09Å | 1.11Å | |
CM2 | HM22 | sing | 1.09Å | 1.12Å | |
CM2 | HM23 | sing | 1.09Å | 1.12Å | |
C3B | C4B | doub | 1.39Å | 1.42Å | Aromatic |
C3B | H3B | sing | 1.08Å | 1.10Å | |
C4B | C5B | sing | 1.39Å | 1.42Å | Aromatic |
C4B | C2A | sing | 1.48Å | 1.42Å | Aromatic |
C5B | C6B | doub | 1.38Å | 1.42Å | Aromatic |
C5B | H5B | sing | 1.08Å | 1.10Å | |
C6B | CM6 | sing | 1.51Å | 1.50Å | |
CM6 | HM61 | sing | 1.09Å | 1.12Å | |
CM6 | HM62 | sing | 1.09Å | 1.11Å | |
CM6 | HM63 | sing | 1.09Å | 1.12Å | |
C2A | N1A | sing | 1.34Å | 1.36Å | Aromatic |
C2A | N3A | doub | 1.32Å | 1.34Å | Aromatic |
N1A | N5A | doub | 1.29Å | 1.33Å | Aromatic |
N3A | N4A | sing | 1.29Å | 1.33Å | Aromatic |
N4A | CM4 | sing | 1.46Å | 1.47Å | |
N4A | N5A | sing | 1.29Å | 1.32Å | Aromatic |
CM4 | HM41 | sing | 1.09Å | 1.11Å | |
CM4 | HM42 | sing | 1.09Å | 1.12Å | |
CM4 | HM43 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | O1 | C5 | 106.8° | 111.5° |
O1 | N2 | C3 | 107.0° | 111.6° |
O1 | C5 | C4 | 109.7° | 106.4° |
O1 | C5 | C1C | 115.2° | 126.7° |
N2 | C3 | CM3 | 120.7° | 126.8° |
N2 | C3 | C4 | 110.1° | 106.4° |
CM3 | C3 | C4 | 129.2° | 126.8° |
C3 | CM3 | HM31 | 120.7° | 109.5° |
C3 | CM3 | HM32 | 108.2° | 109.4° |
C3 | CM3 | HM33 | 108.2° | 109.5° |
C3 | C4 | C5 | 106.4° | 104.0° |
C3 | C4 | H4 | 128.3° | 128.0° |
HM31 | CM3 | HM32 | 108.1° | 109.5° |
HM31 | CM3 | HM33 | 108.2° | 109.5° |
HM32 | CM3 | HM33 | 101.8° | 109.5° |
C5 | C4 | H4 | 125.3° | 127.9° |
C4 | C5 | C1C | 134.0° | 126.8° |
C5 | C1C | C2C | 111.5° | 109.5° |
C5 | C1C | H1C1 | 111.5° | 109.5° |
C5 | C1C | H1C2 | 111.4° | 109.5° |
C2C | C1C | H1C1 | 111.5° | 109.5° |
C2C | C1C | H1C2 | 111.5° | 109.5° |
C1C | C2C | C3C | 110.3° | 109.4° |
C1C | C2C | H2C1 | 111.9° | 109.5° |
C1C | C2C | H2C2 | 111.9° | 109.5° |
H1C1 | C1C | H1C2 | 98.8° | 109.4° |
C3C | C2C | H2C1 | 111.9° | 109.5° |
C3C | C2C | H2C2 | 111.9° | 109.5° |
C2C | C3C | O1B | 103.7° | 109.4° |
C2C | C3C | H3C1 | 114.4° | 109.5° |
C2C | C3C | H3C2 | 114.4° | 109.5° |
H2C1 | C2C | H2C2 | 98.5° | 109.5° |
O1B | C3C | H3C1 | 114.4° | 109.5° |
O1B | C3C | H3C2 | 114.5° | 109.4° |
C3C | O1B | C1B | 119.1° | 106.8° |
H3C1 | C3C | H3C2 | 96.0° | 109.5° |
O1B | C1B | C2B | 120.6° | 119.9° |
O1B | C1B | C6B | 121.8° | 120.0° |
C2B | C1B | C6B | 117.5° | 120.1° |
C1B | C2B | CM2 | 120.3° | 120.0° |
C1B | C2B | C3B | 121.6° | 120.1° |
C1B | C6B | C5B | 121.3° | 120.1° |
C1B | C6B | CM6 | 121.4° | 119.9° |
CM2 | C2B | C3B | 118.1° | 120.0° |
C2B | CM2 | HM21 | 120.3° | 109.5° |
C2B | CM2 | HM22 | 108.3° | 109.5° |
C2B | CM2 | HM23 | 108.3° | 109.5° |
C2B | C3B | C4B | 119.2° | 119.9° |
C2B | C3B | H3B | 120.5° | 120.0° |
HM21 | CM2 | HM22 | 108.3° | 109.5° |
HM21 | CM2 | HM23 | 108.4° | 109.4° |
HM22 | CM2 | HM23 | 101.6° | 109.5° |
C4B | C3B | H3B | 120.2° | 120.1° |
C3B | C4B | C5B | 120.3° | 119.9° |
C3B | C4B | C2A | 118.7° | 120.1° |
C5B | C4B | C2A | 121.0° | 120.1° |
C4B | C5B | C6B | 120.0° | 120.0° |
C4B | C5B | H5B | 120.2° | 120.0° |
C4B | C2A | N1A | 123.8° | 126.7° |
C4B | C2A | N3A | 123.3° | 126.7° |
C6B | C5B | H5B | 119.8° | 120.0° |
C5B | C6B | CM6 | 117.3° | 120.0° |
C6B | CM6 | HM61 | 121.4° | 109.5° |
C6B | CM6 | HM62 | 108.0° | 109.4° |
C6B | CM6 | HM63 | 108.0° | 109.4° |
HM61 | CM6 | HM62 | 108.0° | 109.5° |
HM61 | CM6 | HM63 | 107.9° | 109.6° |
HM62 | CM6 | HM63 | 101.9° | 109.4° |
N1A | C2A | N3A | 112.9° | 106.6° |
C2A | N1A | N5A | 103.8° | 107.2° |
C2A | N3A | N4A | 102.3° | 107.9° |
N1A | N5A | N4A | 108.6° | 109.0° |
N3A | N4A | CM4 | 123.2° | 125.4° |
N3A | N4A | N5A | 112.5° | 109.3° |
CM4 | N4A | N5A | 124.3° | 125.3° |
N4A | CM4 | HM41 | 123.2° | 109.5° |
N4A | CM4 | HM42 | 107.4° | 109.5° |
N4A | CM4 | HM43 | 107.4° | 109.5° |
HM41 | CM4 | HM42 | 107.3° | 109.4° |
HM41 | CM4 | HM43 | 107.3° | 109.4° |
HM42 | CM4 | HM43 | 102.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | N2 | C3 | CM3 | 179.8° | 180.0° |
O1 | N2 | C3 | C4 | 0.1° | 0.2° |
N2 | O1 | C5 | C4 | 0.0° | 0.3° |
N2 | O1 | C5 | C1C | 170.0° | 180.0° |
C5 | O1 | N2 | C3 | 0.1° | 0.0° |
O1 | C5 | C4 | C3 | 0.1° | 0.4° |
O1 | C5 | C4 | C1C | 167.4° | 179.7° |
O1 | C5 | C4 | H4 | 179.9° | 180.0° |
O1 | C5 | C1C | C2C | 66.2° | 89.9° |
O1 | C5 | C1C | H1C1 | 59.1° | 150.0° |
O1 | C5 | C1C | H1C2 | 168.5° | 30.1° |
N2 | C3 | CM3 | C4 | 179.9° | 179.7° |
N2 | C3 | CM3 | HM31 | 180.0° | 90.0° |
N2 | C3 | CM3 | HM32 | 54.8° | 150.0° |
N2 | C3 | CM3 | HM33 | 54.8° | 30.0° |
N2 | C3 | C4 | C5 | 0.1° | 0.4° |
N2 | C3 | C4 | H4 | 179.9° | 180.0° |
C3 | CM3 | HM31 | HM32 | 125.2° | 120.0° |
C3 | CM3 | HM31 | HM33 | 125.3° | 120.0° |
C3 | CM3 | HM32 | HM33 | 113.9° | 120.0° |
CM3 | C3 | C4 | C5 | 179.8° | 179.9° |
CM3 | C3 | C4 | H4 | 0.2° | 0.3° |
C4 | C3 | CM3 | HM31 | 0.2° | 89.7° |
C4 | C3 | CM3 | HM32 | 125.3° | 30.3° |
C4 | C3 | CM3 | HM33 | 125.1° | 150.3° |
C3 | C4 | C5 | H4 | 180.0° | 179.6° |
C3 | C4 | C5 | C1C | 167.5° | 179.9° |
HM31 | CM3 | HM32 | HM33 | 113.8° | 120.1° |
C4 | C5 | C1C | C2C | 126.9° | 89.7° |
C4 | C5 | C1C | H1C1 | 107.8° | 30.4° |
C4 | C5 | C1C | H1C2 | 1.6° | 150.3° |
H4 | C4 | C5 | C1C | 12.5° | 0.3° |
C5 | C1C | C2C | H1C1 | 125.3° | 120.0° |
C5 | C1C | C2C | H1C2 | 125.3° | 120.0° |
C5 | C1C | H1C1 | H1C2 | 117.3° | 120.0° |
C5 | C1C | C2C | C3C | 179.0° | 180.0° |
C5 | C1C | C2C | H2C1 | 53.7° | 60.0° |
C5 | C1C | C2C | H2C2 | 55.8° | 60.0° |
C2C | C1C | H1C1 | H1C2 | 117.4° | 120.0° |
C1C | C2C | C3C | H2C1 | 125.3° | 120.0° |
C1C | C2C | C3C | H2C2 | 125.2° | 120.0° |
C1C | C2C | H2C1 | H2C2 | 117.8° | 120.0° |
C1C | C2C | C3C | O1B | 97.2° | 180.0° |
C1C | C2C | C3C | H3C1 | 28.1° | 60.0° |
C1C | C2C | C3C | H3C2 | 137.5° | 60.1° |
H1C1 | C1C | C2C | C3C | 55.7° | 60.0° |
H1C1 | C1C | C2C | H2C1 | 179.0° | 180.0° |
H1C1 | C1C | C2C | H2C2 | 69.6° | 60.0° |
H1C2 | C1C | C2C | C3C | 53.7° | 60.0° |
H1C2 | C1C | C2C | H2C1 | 71.5° | 60.0° |
H1C2 | C1C | C2C | H2C2 | 179.0° | 180.0° |
C3C | C2C | H2C1 | H2C2 | 117.9° | 120.0° |
C2C | C3C | O1B | H3C1 | 125.3° | 120.0° |
C2C | C3C | O1B | H3C2 | 125.3° | 119.9° |
C2C | C3C | H3C1 | H3C2 | 120.3° | 120.1° |
C2C | C3C | O1B | C1B | 174.4° | 180.0° |
H2C1 | C2C | C3C | O1B | 137.6° | 60.0° |
H2C1 | C2C | C3C | H3C1 | 97.2° | 180.0° |
H2C1 | C2C | C3C | H3C2 | 12.2° | 59.9° |
H2C2 | C2C | C3C | O1B | 28.0° | 60.0° |
H2C2 | C2C | C3C | H3C1 | 153.3° | 60.0° |
H2C2 | C2C | C3C | H3C2 | 97.3° | 180.0° |
O1B | C3C | H3C1 | H3C2 | 120.3° | 120.0° |
C3C | O1B | C1B | C2B | 92.5° | 90.0° |
C3C | O1B | C1B | C6B | 85.5° | 90.0° |
H3C1 | C3C | O1B | C1B | 60.3° | 60.0° |
H3C2 | C3C | O1B | C1B | 49.2° | 60.0° |
O1B | C1B | C2B | C6B | 178.1° | 179.9° |
O1B | C1B | C2B | CM2 | 2.4° | 0.0° |
O1B | C1B | C2B | C3B | 177.8° | 180.0° |
O1B | C1B | C6B | C5B | 177.4° | 179.7° |
O1B | C1B | C6B | CM6 | 4.4° | 0.1° |
C1B | C2B | CM2 | C3B | 179.9° | 179.9° |
C1B | C2B | CM2 | HM21 | 180.0° | 90.0° |
C1B | C2B | CM2 | HM22 | 54.7° | 30.1° |
C1B | C2B | CM2 | HM23 | 54.7° | 150.1° |
C1B | C2B | C3B | C4B | 0.3° | 0.0° |
C1B | C2B | C3B | H3B | 179.7° | 180.0° |
C2B | C1B | C6B | C5B | 0.7° | 0.4° |
C2B | C1B | C6B | CM6 | 177.6° | 180.0° |
C6B | C1B | C2B | CM2 | 179.6° | 180.0° |
C6B | C1B | C2B | C3B | 0.3° | 0.1° |
C1B | C6B | C5B | C4B | 0.4° | 0.6° |
C1B | C6B | C5B | CM6 | 178.3° | 179.6° |
C1B | C6B | C5B | H5B | 179.6° | 180.0° |
C1B | C6B | CM6 | HM61 | 180.0° | 90.0° |
C1B | C6B | CM6 | HM62 | 54.7° | 150.0° |
C1B | C6B | CM6 | HM63 | 54.8° | 30.1° |
C2B | CM2 | HM21 | HM22 | 125.2° | 120.1° |
C2B | CM2 | HM21 | HM23 | 125.3° | 120.0° |
C2B | CM2 | HM22 | HM23 | 113.9° | 120.0° |
CM2 | C2B | C3B | C4B | 179.8° | 180.0° |
CM2 | C2B | C3B | H3B | 0.2° | 0.0° |
C3B | C2B | CM2 | HM21 | 0.2° | 89.9° |
C3B | C2B | CM2 | HM22 | 125.4° | 150.0° |
C3B | C2B | CM2 | HM23 | 125.2° | 30.0° |
C2B | C3B | C4B | H3B | 180.0° | 180.0° |
C2B | C3B | C4B | C5B | 0.6° | 0.2° |
C2B | C3B | C4B | C2A | 177.1° | 180.0° |
HM21 | CM2 | HM22 | HM23 | 114.1° | 119.9° |
C3B | C4B | C5B | C2A | 177.7° | 179.8° |
C3B | C4B | C5B | C6B | 0.3° | 0.5° |
C3B | C4B | C5B | H5B | 179.7° | 179.9° |
C3B | C4B | C2A | N1A | 12.0° | 0.0° |
C3B | C4B | C2A | N3A | 166.3° | 179.8° |
H3B | C3B | C4B | C5B | 179.4° | 179.7° |
H3B | C3B | C4B | C2A | 2.9° | 0.0° |
C4B | C5B | C6B | H5B | 180.0° | 179.4° |
C4B | C5B | C6B | CM6 | 177.9° | 179.8° |
C5B | C4B | C2A | N1A | 170.2° | 179.8° |
C5B | C4B | C2A | N3A | 11.4° | 0.0° |
C2A | C4B | C5B | C6B | 177.4° | 179.7° |
C2A | C4B | C5B | H5B | 2.6° | 0.3° |
C4B | C2A | N1A | N3A | 178.5° | 179.8° |
C4B | C2A | N1A | N5A | 178.1° | 180.0° |
C4B | C2A | N3A | N4A | 177.8° | 179.8° |
C5B | C6B | CM6 | HM61 | 1.7° | 89.6° |
C5B | C6B | CM6 | HM62 | 123.6° | 30.3° |
C5B | C6B | CM6 | HM63 | 126.9° | 150.2° |
H5B | C5B | C6B | CM6 | 2.1° | 0.4° |
C6B | CM6 | HM61 | HM62 | 125.3° | 119.9° |
C6B | CM6 | HM61 | HM63 | 125.2° | 120.0° |
C6B | CM6 | HM62 | HM63 | 113.6° | 119.9° |
HM61 | CM6 | HM62 | HM63 | 113.5° | 120.1° |
N1A | C2A | N3A | N4A | 0.7° | 0.3° |
C2A | N1A | N5A | N4A | 0.2° | 0.1° |
N3A | C2A | N1A | N5A | 0.4° | 0.2° |
C2A | N3A | N4A | CM4 | 178.0° | 179.9° |
C2A | N3A | N4A | N5A | 0.8° | 0.4° |
N1A | N5A | N4A | N3A | 0.7° | 0.3° |
N1A | N5A | N4A | CM4 | 178.1° | 180.0° |
N3A | N4A | CM4 | N5A | 178.6° | 179.7° |
N3A | N4A | CM4 | HM41 | 180.0° | 90.3° |
N3A | N4A | CM4 | HM42 | 54.7° | 29.7° |
N3A | N4A | CM4 | HM43 | 54.7° | 149.8° |
N4A | CM4 | HM41 | HM42 | 125.3° | 120.0° |
N4A | CM4 | HM41 | HM43 | 125.3° | 120.0° |
N4A | CM4 | HM42 | HM43 | 112.9° | 120.1° |
N5A | N4A | CM4 | HM41 | 1.4° | 90.0° |
N5A | N4A | CM4 | HM42 | 126.6° | 150.0° |
N5A | N4A | CM4 | HM43 | 123.9° | 29.9° |
HM41 | CM4 | HM42 | HM43 | 112.8° | 119.9° |