W03
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | N2 | sing | 1.21Å | 1.41Å | Aromatic |
O1 | C5 | sing | 1.34Å | 1.34Å | Aromatic |
N2 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
C3 | CM3 | sing | 1.51Å | 1.48Å | |
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 | 1.48Å | |
C1C | C2C | sing | 1.53Å | 1.52Å | |
C1C | H1C2 | sing | 1.09Å | 1.12Å | |
C1C | H1C1 | sing | 1.09Å | 1.12Å | |
C2C | C3C | sing | 1.53Å | 1.52Å | |
C2C | H2C2 | sing | 1.09Å | 1.11Å | |
C2C | H2C1 | sing | 1.09Å | 1.11Å | |
C3C | O1B | sing | 1.43Å | 1.40Å | |
C3C | H3C2 | sing | 1.09Å | 1.12Å | |
C3C | H3C1 | sing | 1.09Å | 1.11Å | |
O1B | C1B | sing | 1.36Å | 1.36Å | |
C1B | C2B | doub | 1.39Å | 1.43Å | Aromatic |
C1B | C6B | sing | 1.39Å | 1.43Å | Aromatic |
C2B | CM2 | sing | 1.51Å | 1.50Å | |
C2B | C3B | sing | 1.38Å | 1.43Å | Aromatic |
CM2 | HM23 | sing | 1.09Å | 1.11Å | |
CM2 | HM22 | sing | 1.09Å | 1.11Å | |
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 | 1.41Å | Aromatic |
C4B | C2A | sing | 1.48Å | 1.44Å | Aromatic |
C5B | C6B | doub | 1.38Å | 1.40Å | Aromatic |
C5B | H5B | sing | 1.08Å | 1.10Å | |
C6B | CM6 | sing | 1.51Å | 1.50Å | |
CM6 | HM63 | sing | 1.09Å | 1.12Å | |
CM6 | HM62 | sing | 1.09Å | 1.12Å | |
CM6 | HM61 | sing | 1.09Å | 1.11Å | |
C2A | C1A | doub | 1.35Å | 1.35Å | Aromatic |
C2A | N3A | sing | 1.35Å | 1.35Å | Aromatic |
C1A | O5A | sing | 1.35Å | 1.36Å | Aromatic |
C1A | H1A | sing | 1.08Å | 1.10Å | |
N3A | C4A | doub | 1.30Å | 1.32Å | Aromatic |
C4A | CM4 | sing | 1.51Å | 1.48Å | |
C4A | O5A | sing | 1.34Å | 1.37Å | Aromatic |
CM4 | HM43 | sing | 1.09Å | 1.12Å | |
CM4 | HM42 | sing | 1.09Å | 1.11Å | |
CM4 | HM41 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | O1 | C5 | 107.9° | 111.6° |
O1 | N2 | C3 | 105.9° | 111.6° |
O1 | C5 | C4 | 109.4° | 106.4° |
O1 | C5 | C1C | 115.1° | 126.8° |
N2 | C3 | CM3 | 120.0° | 126.8° |
N2 | C3 | C4 | 111.2° | 106.4° |
CM3 | C3 | C4 | 128.8° | 126.8° |
C3 | CM3 | HM33 | 119.9° | 109.4° |
C3 | CM3 | HM32 | 108.5° | 109.5° |
C3 | CM3 | HM31 | 108.5° | 109.5° |
C3 | C4 | C5 | 105.5° | 104.0° |
C3 | C4 | H4 | 128.6° | 128.0° |
HM33 | CM3 | HM32 | 108.4° | 109.4° |
HM33 | CM3 | HM31 | 108.5° | 109.4° |
HM32 | CM3 | HM31 | 101.5° | 109.5° |
C5 | C4 | H4 | 125.8° | 128.0° |
C4 | C5 | C1C | 135.5° | 126.8° |
C5 | C1C | C2C | 113.5° | 109.5° |
C5 | C1C | H1C2 | 110.7° | 109.5° |
C5 | C1C | H1C1 | 110.7° | 109.5° |
C2C | C1C | H1C2 | 110.8° | 109.4° |
C2C | C1C | H1C1 | 110.8° | 109.5° |
C1C | C2C | C3C | 111.0° | 109.5° |
C1C | C2C | H2C2 | 111.6° | 109.4° |
C1C | C2C | H2C1 | 111.6° | 109.5° |
H1C2 | C1C | H1C1 | 99.5° | 109.5° |
C3C | C2C | H2C2 | 111.6° | 109.5° |
C3C | C2C | H2C1 | 111.6° | 109.5° |
C2C | C3C | O1B | 109.4° | 109.5° |
C2C | C3C | H3C2 | 112.2° | 109.5° |
C2C | C3C | H3C1 | 112.3° | 109.5° |
H2C2 | C2C | H2C1 | 98.8° | 109.5° |
O1B | C3C | H3C2 | 112.2° | 109.4° |
O1B | C3C | H3C1 | 112.3° | 109.5° |
C3C | O1B | C1B | 121.0° | 106.9° |
H3C2 | C3C | H3C1 | 98.2° | 109.5° |
O1B | C1B | C2B | 122.1° | 120.0° |
O1B | C1B | C6B | 121.4° | 119.9° |
C2B | C1B | C6B | 116.5° | 120.2° |
C1B | C2B | CM2 | 119.1° | 120.0° |
C1B | C2B | C3B | 122.1° | 120.1° |
C1B | C6B | C5B | 122.0° | 120.0° |
C1B | C6B | CM6 | 122.4° | 120.0° |
CM2 | C2B | C3B | 118.8° | 120.0° |
C2B | CM2 | HM23 | 119.1° | 109.4° |
C2B | CM2 | HM22 | 108.7° | 109.5° |
C2B | CM2 | HM21 | 108.7° | 109.5° |
C2B | C3B | C4B | 119.4° | 119.9° |
C2B | C3B | H3B | 120.5° | 120.0° |
HM23 | CM2 | HM22 | 108.8° | 109.5° |
HM23 | CM2 | HM21 | 108.8° | 109.4° |
HM22 | CM2 | HM21 | 101.3° | 109.5° |
C4B | C3B | H3B | 120.1° | 120.1° |
C3B | C4B | C5B | 119.0° | 119.8° |
C3B | C4B | C2A | 123.4° | 120.1° |
C5B | C4B | C2A | 117.6° | 120.1° |
C4B | C5B | C6B | 121.0° | 120.0° |
C4B | C5B | H5B | 119.9° | 120.1° |
C4B | C2A | C1A | 121.1° | 126.4° |
C4B | C2A | N3A | 128.8° | 126.4° |
C6B | C5B | H5B | 119.1° | 120.0° |
C5B | C6B | CM6 | 115.6° | 120.0° |
C6B | CM6 | HM63 | 122.4° | 109.4° |
C6B | CM6 | HM62 | 107.7° | 109.5° |
C6B | CM6 | HM61 | 107.6° | 109.4° |
HM63 | CM6 | HM62 | 107.6° | 109.5° |
HM63 | CM6 | HM61 | 107.6° | 109.5° |
HM62 | CM6 | HM61 | 102.2° | 109.5° |
C1A | C2A | N3A | 109.7° | 107.3° |
C2A | C1A | O5A | 108.2° | 107.0° |
C2A | C1A | H1A | 125.8° | 126.5° |
C2A | N3A | C4A | 104.8° | 108.7° |
O5A | C1A | H1A | 126.0° | 126.5° |
C1A | O5A | C4A | 104.3° | 107.9° |
N3A | C4A | CM4 | 119.3° | 125.5° |
N3A | C4A | O5A | 113.0° | 109.1° |
CM4 | C4A | O5A | 127.7° | 125.4° |
C4A | CM4 | HM43 | 119.3° | 109.5° |
C4A | CM4 | HM42 | 108.7° | 109.4° |
C4A | CM4 | HM41 | 108.6° | 109.5° |
HM43 | CM4 | HM42 | 108.7° | 109.5° |
HM43 | CM4 | HM41 | 108.7° | 109.5° |
HM42 | CM4 | HM41 | 101.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | N2 | C3 | CM3 | 180.0° | 180.0° |
O1 | N2 | C3 | C4 | 0.0° | 0.2° |
N2 | O1 | C5 | C4 | 0.0° | 0.3° |
N2 | O1 | C5 | C1C | 178.9° | 180.0° |
C5 | O1 | N2 | C3 | 0.0° | 0.0° |
O1 | C5 | C4 | C3 | 0.0° | 0.4° |
O1 | C5 | C4 | C1C | 178.6° | 179.7° |
O1 | C5 | C4 | H4 | 179.9° | 179.9° |
O1 | C5 | C1C | C2C | 55.2° | 89.9° |
O1 | C5 | C1C | H1C2 | 70.2° | 150.1° |
O1 | C5 | C1C | H1C1 | 179.6° | 30.1° |
N2 | C3 | CM3 | C4 | 180.0° | 179.8° |
N2 | C3 | CM3 | HM33 | 180.0° | 90.0° |
N2 | C3 | CM3 | HM32 | 54.8° | 150.0° |
N2 | C3 | CM3 | HM31 | 54.7° | 29.9° |
N2 | C3 | C4 | C5 | 0.0° | 0.3° |
N2 | C3 | C4 | H4 | 179.9° | 179.9° |
C3 | CM3 | HM33 | HM32 | 125.2° | 119.9° |
C3 | CM3 | HM33 | HM31 | 125.3° | 120.0° |
C3 | CM3 | HM32 | HM31 | 114.1° | 120.1° |
CM3 | C3 | C4 | C5 | 180.0° | 179.8° |
CM3 | C3 | C4 | H4 | 0.0° | 0.1° |
C4 | C3 | CM3 | HM33 | 0.0° | 89.8° |
C4 | C3 | CM3 | HM32 | 125.2° | 30.2° |
C4 | C3 | CM3 | HM31 | 125.3° | 150.3° |
C3 | C4 | C5 | H4 | 179.9° | 179.7° |
C3 | C4 | C5 | C1C | 178.6° | 180.0° |
HM33 | CM3 | HM32 | HM31 | 114.2° | 120.0° |
C4 | C5 | C1C | C2C | 123.4° | 89.7° |
C4 | C5 | C1C | H1C2 | 111.3° | 30.3° |
C4 | C5 | C1C | H1C1 | 1.9° | 150.3° |
H4 | C4 | C5 | C1C | 1.5° | 0.2° |
C5 | C1C | C2C | H1C2 | 125.3° | 120.0° |
C5 | C1C | C2C | H1C1 | 125.3° | 120.0° |
C5 | C1C | H1C2 | H1C1 | 116.6° | 120.0° |
C5 | C1C | C2C | C3C | 177.0° | 180.0° |
C5 | C1C | C2C | H2C2 | 57.7° | 60.0° |
C5 | C1C | C2C | H2C1 | 51.8° | 60.0° |
C2C | C1C | H1C2 | H1C1 | 116.6° | 120.0° |
C1C | C2C | C3C | H2C2 | 125.2° | 120.0° |
C1C | C2C | C3C | H2C1 | 125.2° | 120.0° |
C1C | C2C | H2C2 | H2C1 | 117.5° | 120.0° |
C1C | C2C | C3C | O1B | 111.6° | 180.0° |
C1C | C2C | C3C | H3C2 | 13.7° | 60.0° |
C1C | C2C | C3C | H3C1 | 123.1° | 60.0° |
H1C2 | C1C | C2C | C3C | 51.7° | 60.0° |
H1C2 | C1C | C2C | H2C2 | 177.0° | 180.0° |
H1C2 | C1C | C2C | H2C1 | 73.5° | 60.0° |
H1C1 | C1C | C2C | C3C | 57.7° | 60.0° |
H1C1 | C1C | C2C | H2C2 | 67.5° | 60.0° |
H1C1 | C1C | C2C | H2C1 | 177.0° | 180.0° |
C3C | C2C | H2C2 | H2C1 | 117.5° | 120.0° |
C2C | C3C | O1B | H3C2 | 125.2° | 120.0° |
C2C | C3C | O1B | H3C1 | 125.3° | 120.0° |
C2C | C3C | H3C2 | H3C1 | 118.2° | 120.0° |
C2C | C3C | O1B | C1B | 175.4° | 180.0° |
H2C2 | C2C | C3C | O1B | 123.2° | 60.0° |
H2C2 | C2C | C3C | H3C2 | 111.6° | 180.0° |
H2C2 | C2C | C3C | H3C1 | 2.1° | 60.0° |
H2C1 | C2C | C3C | O1B | 13.6° | 60.0° |
H2C1 | C2C | C3C | H3C2 | 138.9° | 60.0° |
H2C1 | C2C | C3C | H3C1 | 111.7° | NaN° |
O1B | C3C | H3C2 | H3C1 | 118.2° | 120.0° |
C3C | O1B | C1B | C2B | 104.7° | 90.0° |
C3C | O1B | C1B | C6B | 71.5° | 90.0° |
H3C2 | C3C | O1B | C1B | 50.2° | 60.0° |
H3C1 | C3C | O1B | C1B | 59.3° | 60.0° |
O1B | C1B | C2B | C6B | 176.4° | 179.9° |
O1B | C1B | C2B | CM2 | 4.3° | 0.1° |
O1B | C1B | C2B | C3B | 175.8° | 180.0° |
O1B | C1B | C6B | C5B | 175.2° | 179.8° |
O1B | C1B | C6B | CM6 | 7.0° | 0.0° |
C1B | C2B | CM2 | C3B | 179.9° | 180.0° |
C1B | C2B | CM2 | HM23 | 180.0° | 90.0° |
C1B | C2B | CM2 | HM22 | 54.8° | 30.0° |
C1B | C2B | CM2 | HM21 | 54.7° | 150.0° |
C1B | C2B | C3B | C4B | 0.4° | 0.0° |
C1B | C2B | C3B | H3B | 179.6° | 180.0° |
C2B | C1B | C6B | C5B | 1.2° | 0.1° |
C2B | C1B | C6B | CM6 | 176.5° | 180.0° |
C6B | C1B | C2B | CM2 | 179.3° | 180.0° |
C6B | C1B | C2B | C3B | 0.7° | 0.0° |
C1B | C6B | C5B | C4B | 0.7° | 0.4° |
C1B | C6B | C5B | CM6 | 177.9° | 179.8° |
C1B | C6B | C5B | H5B | 179.3° | 180.0° |
C1B | C6B | CM6 | HM63 | 180.0° | 90.0° |
C1B | C6B | CM6 | HM62 | 54.8° | 150.0° |
C1B | C6B | CM6 | HM61 | 54.8° | 30.0° |
C2B | CM2 | HM23 | HM22 | 125.2° | 120.0° |
C2B | CM2 | HM23 | HM21 | 125.3° | 120.0° |
C2B | CM2 | HM22 | HM21 | 114.4° | 120.1° |
CM2 | C2B | C3B | C4B | 179.6° | 180.0° |
CM2 | C2B | C3B | H3B | 0.3° | 0.0° |
C3B | C2B | CM2 | HM23 | 0.1° | 90.0° |
C3B | C2B | CM2 | HM22 | 125.3° | 150.0° |
C3B | C2B | CM2 | HM21 | 125.2° | 29.9° |
C2B | C3B | C4B | H3B | 180.0° | 180.0° |
C2B | C3B | C4B | C5B | 1.0° | 0.2° |
C2B | C3B | C4B | C2A | 178.6° | 180.0° |
HM23 | CM2 | HM22 | HM21 | 114.6° | 120.0° |
C3B | C4B | C5B | C2A | 177.8° | 179.8° |
C3B | C4B | C5B | C6B | 0.4° | 0.4° |
C3B | C4B | C5B | H5B | 179.6° | 180.0° |
C3B | C4B | C2A | C1A | 160.7° | 140.3° |
C3B | C4B | C2A | N3A | 12.1° | 39.5° |
H3B | C3B | C4B | C5B | 179.1° | 179.8° |
H3B | C3B | C4B | C2A | 1.4° | 0.0° |
C4B | C5B | C6B | H5B | 180.0° | 179.6° |
C4B | C5B | C6B | CM6 | 177.2° | 179.8° |
C5B | C4B | C2A | C1A | 21.6° | 39.9° |
C5B | C4B | C2A | N3A | 165.6° | 140.3° |
C2A | C4B | C5B | C6B | 178.2° | 179.8° |
C2A | C4B | C5B | H5B | 1.8° | 0.2° |
C4B | C2A | C1A | N3A | 174.1° | 179.8° |
C4B | C2A | C1A | O5A | 174.0° | 180.0° |
C4B | C2A | C1A | H1A | 6.0° | 0.0° |
C4B | C2A | N3A | C4A | 173.6° | 179.8° |
C5B | C6B | CM6 | HM63 | 2.1° | 89.8° |
C5B | C6B | CM6 | HM62 | 123.2° | 30.2° |
C5B | C6B | CM6 | HM61 | 127.3° | 150.2° |
H5B | C5B | C6B | CM6 | 2.8° | 0.2° |
C6B | CM6 | HM63 | HM62 | 125.3° | 120.0° |
C6B | CM6 | HM63 | HM61 | 125.3° | 119.9° |
C6B | CM6 | HM62 | HM61 | 113.2° | 120.0° |
HM63 | CM6 | HM62 | HM61 | 113.2° | 120.1° |
C2A | C1A | O5A | H1A | 180.0° | 180.0° |
C1A | C2A | N3A | C4A | 0.2° | 0.4° |
C2A | C1A | O5A | C4A | 0.2° | 0.0° |
N3A | C2A | C1A | O5A | 0.1° | 0.2° |
N3A | C2A | C1A | H1A | 179.9° | 179.8° |
C2A | N3A | C4A | CM4 | 179.2° | 179.8° |
C2A | N3A | C4A | O5A | 0.3° | 0.4° |
C1A | O5A | C4A | N3A | 0.4° | 0.3° |
C1A | O5A | C4A | CM4 | 179.1° | 180.0° |
H1A | C1A | O5A | C4A | 179.8° | 180.0° |
N3A | C4A | CM4 | O5A | 179.4° | 179.7° |
N3A | C4A | CM4 | HM43 | 180.0° | 179.7° |
N3A | C4A | CM4 | HM42 | 54.8° | 60.3° |
N3A | C4A | CM4 | HM41 | 54.7° | 59.7° |
C4A | CM4 | HM43 | HM42 | 125.2° | 120.0° |
C4A | CM4 | HM43 | HM41 | 125.2° | 120.0° |
C4A | CM4 | HM42 | HM41 | 114.4° | 120.0° |
O5A | C4A | CM4 | HM43 | 0.6° | 0.0° |
O5A | C4A | CM4 | HM42 | 125.8° | 120.0° |
O5A | C4A | CM4 | HM41 | 124.7° | 120.0° |
HM43 | CM4 | HM42 | HM41 | 114.4° | 120.0° |