W35
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 | 1.29Å | Aromatic |
C3 | C31 | sing | 1.51Å | 1.49Å | |
C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
C31 | H311 | sing | 1.09Å | 1.11Å | |
C31 | H312 | sing | 1.09Å | 1.12Å | |
C31 | H313 | 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 | 1.50Å | |
C1C | C2C | sing | 1.53Å | 1.51Å | |
C1C | H1C1 | sing | 1.09Å | 1.11Å | |
C1C | H1C2 | sing | 1.09Å | 1.11Å | |
C2C | C3C | sing | 1.53Å | 1.52Å | |
C2C | H2C1 | sing | 1.09Å | 1.12Å | |
C2C | H2C2 | sing | 1.09Å | 1.12Å | |
C3C | C4C | sing | 1.53Å | 1.50Å | |
C3C | H3C1 | sing | 1.09Å | 1.11Å | |
C3C | H3C2 | sing | 1.09Å | 1.11Å | |
C4C | C5C | sing | 1.53Å | 1.53Å | |
C4C | H4C1 | sing | 1.09Å | 1.12Å | |
C4C | H4C2 | sing | 1.09Å | 1.12Å | |
C5C | O1B | sing | 1.43Å | 1.46Å | |
C5C | H5C1 | sing | 1.09Å | 1.11Å | |
C5C | H5C2 | sing | 1.09Å | 1.11Å | |
O1B | C1B | sing | 1.36Å | 1.38Å | |
C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
C1B | C6B | sing | 1.39Å | 1.39Å | Aromatic |
C2B | C3B | sing | 1.38Å | 1.38Å | Aromatic |
C2B | H2B | sing | 1.08Å | 1.10Å | |
C3B | C4B | doub | 1.40Å | 1.39Å | Aromatic |
C3B | H3B | sing | 1.08Å | 1.10Å | |
C4B | C5B | sing | 1.40Å | 1.40Å | Aromatic |
C4B | C2A | sing | 1.48Å | 1.46Å | |
C5B | C6B | doub | 1.38Å | 1.38Å | Aromatic |
C5B | H5B | sing | 1.08Å | 1.10Å | |
C6B | H6B | sing | 1.08Å | 1.10Å | |
C2A | N3A | doub | 1.30Å | 1.43Å | |
C2A | O1A | sing | 1.35Å | 1.29Å | |
N3A | C4A | sing | 1.48Å | 1.36Å | |
C4A | C5A | sing | 1.55Å | 1.52Å | |
C4A | H4A1 | sing | 1.09Å | 1.11Å | |
C4A | H4A2 | sing | 1.09Å | 1.12Å | |
C5A | O1A | sing | 1.44Å | 1.38Å | |
C5A | H5A1 | sing | 1.09Å | 1.11Å | |
C5A | H5A2 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | O1 | C5 | 107.9° | 111.5° |
O1 | N2 | C3 | 105.9° | 111.6° |
O1 | C5 | C4 | 108.9° | 106.5° |
O1 | C5 | C1C | 121.6° | 126.7° |
N2 | C3 | C31 | 119.9° | 126.8° |
N2 | C3 | C4 | 111.2° | 106.4° |
C31 | C3 | C4 | 128.9° | 126.8° |
C3 | C31 | H311 | 119.9° | 109.5° |
C3 | C31 | H312 | 108.5° | 109.5° |
C3 | C31 | H313 | 108.4° | 109.5° |
C3 | C4 | C5 | 106.0° | 104.0° |
C3 | C4 | H4 | 128.7° | 128.0° |
H311 | C31 | H312 | 108.4° | 109.4° |
H311 | C31 | H313 | 108.5° | 109.5° |
H312 | C31 | H313 | 101.5° | 109.5° |
C5 | C4 | H4 | 125.3° | 128.1° |
C4 | C5 | C1C | 128.2° | 126.8° |
C5 | C1C | C2C | 115.4° | 109.5° |
C5 | C1C | H1C1 | 110.1° | 109.5° |
C5 | C1C | H1C2 | 110.1° | 109.4° |
C2C | C1C | H1C1 | 110.0° | 109.5° |
C2C | C1C | H1C2 | 110.0° | 109.5° |
C1C | C2C | C3C | 123.0° | 109.5° |
C1C | C2C | H2C1 | 107.5° | 109.5° |
C1C | C2C | H2C2 | 107.4° | 109.4° |
H1C1 | C1C | H1C2 | 100.2° | 109.5° |
C3C | C2C | H2C1 | 107.4° | 109.5° |
C3C | C2C | H2C2 | 107.4° | 109.4° |
C2C | C3C | C4C | 115.2° | 109.5° |
C2C | C3C | H3C1 | 110.1° | 109.5° |
C2C | C3C | H3C2 | 110.2° | 109.4° |
H2C1 | C2C | H2C2 | 102.3° | 109.5° |
C4C | C3C | H3C1 | 110.1° | 109.5° |
C4C | C3C | H3C2 | 110.1° | 109.5° |
C3C | C4C | C5C | 114.2° | 109.5° |
C3C | C4C | H4C1 | 110.5° | 109.5° |
C3C | C4C | H4C2 | 110.5° | 109.5° |
H3C1 | C3C | H3C2 | 100.1° | 109.4° |
C5C | C4C | H4C1 | 110.5° | 109.5° |
C5C | C4C | H4C2 | 110.5° | 109.4° |
C4C | C5C | O1B | 107.8° | 109.5° |
C4C | C5C | H5C1 | 112.8° | 109.5° |
C4C | C5C | H5C2 | 112.8° | 109.5° |
H4C1 | C4C | H4C2 | 99.7° | 109.4° |
O1B | C5C | H5C1 | 112.8° | 109.5° |
O1B | C5C | H5C2 | 112.8° | 109.4° |
C5C | O1B | C1B | 119.8° | 106.8° |
H5C1 | C5C | H5C2 | 97.7° | 109.5° |
O1B | C1B | C2B | 125.0° | 119.9° |
O1B | C1B | C6B | 115.6° | 120.0° |
C2B | C1B | C6B | 119.4° | 120.2° |
C1B | C2B | C3B | 120.0° | 120.0° |
C1B | C2B | H2B | 120.6° | 120.0° |
C1B | C6B | C5B | 120.3° | 120.1° |
C1B | C6B | H6B | 120.5° | 119.9° |
C3B | C2B | H2B | 119.4° | 119.9° |
C2B | C3B | C4B | 120.9° | 120.0° |
C2B | C3B | H3B | 119.2° | 120.1° |
C4B | C3B | H3B | 120.0° | 120.0° |
C3B | C4B | C5B | 118.9° | 119.8° |
C3B | C4B | C2A | 121.5° | 120.0° |
C5B | C4B | C2A | 119.6° | 120.2° |
C4B | C5B | C6B | 120.5° | 120.0° |
C4B | C5B | H5B | 120.7° | 120.0° |
C4B | C2A | N3A | 126.2° | 123.0° |
C4B | C2A | O1A | 123.9° | 123.2° |
C6B | C5B | H5B | 118.8° | 120.0° |
C5B | C6B | H6B | 119.2° | 120.0° |
N3A | C2A | O1A | 109.9° | 113.8° |
C2A | N3A | C4A | 112.8° | 108.4° |
C2A | O1A | C5A | 107.0° | 107.7° |
N3A | C4A | C5A | 98.6° | 102.0° |
N3A | C4A | H4A1 | 116.4° | 110.9° |
N3A | C4A | H4A2 | 116.4° | 111.0° |
C5A | C4A | H4A1 | 116.4° | 110.9° |
C5A | C4A | H4A2 | 116.4° | 110.9° |
C4A | C5A | O1A | 111.7° | 101.3° |
C4A | C5A | H5A1 | 111.4° | 111.0° |
C4A | C5A | H5A2 | 111.4° | 111.1° |
H4A1 | C4A | H4A2 | 94.0° | 110.8° |
O1A | C5A | H5A1 | 111.4° | 111.3° |
O1A | C5A | H5A2 | 111.3° | 111.0° |
H5A1 | C5A | H5A2 | 99.0° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | N2 | C3 | C31 | 179.9° | 179.8° |
O1 | N2 | C3 | C4 | 0.2° | 0.4° |
N2 | O1 | C5 | C4 | 0.2° | 0.3° |
N2 | O1 | C5 | C1C | 167.7° | 179.7° |
C5 | O1 | N2 | C3 | 0.0° | 0.5° |
O1 | C5 | C4 | C3 | 0.3° | 0.0° |
O1 | C5 | C4 | C1C | 166.9° | 180.0° |
O1 | C5 | C4 | H4 | 179.7° | 180.0° |
O1 | C5 | C1C | C2C | 68.0° | 90.0° |
O1 | C5 | C1C | H1C1 | 166.8° | 30.0° |
O1 | C5 | C1C | H1C2 | 57.3° | 150.0° |
N2 | C3 | C31 | C4 | 179.9° | 179.8° |
N2 | C3 | C31 | H311 | 180.0° | 90.2° |
N2 | C3 | C31 | H312 | 54.8° | 29.7° |
N2 | C3 | C31 | H313 | 54.7° | 149.7° |
N2 | C3 | C4 | C5 | 0.3° | 0.2° |
N2 | C3 | C4 | H4 | 179.7° | 179.8° |
C3 | C31 | H311 | H312 | 125.2° | 120.0° |
C3 | C31 | H311 | H313 | 125.3° | 120.1° |
C3 | C31 | H312 | H313 | 114.1° | 120.0° |
C31 | C3 | C4 | C5 | 179.8° | 180.0° |
C31 | C3 | C4 | H4 | 0.2° | 0.0° |
C4 | C3 | C31 | H311 | 0.1° | 90.0° |
C4 | C3 | C31 | H312 | 125.3° | 150.1° |
C4 | C3 | C31 | H313 | 125.2° | 30.1° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C1C | 166.6° | 180.0° |
H311 | C31 | H312 | H313 | 114.2° | 120.0° |
C4 | C5 | C1C | C2C | 97.4° | 89.9° |
C4 | C5 | C1C | H1C1 | 27.8° | 150.0° |
C4 | C5 | C1C | H1C2 | 137.3° | 30.0° |
H4 | C4 | C5 | C1C | 13.4° | 0.0° |
C5 | C1C | C2C | H1C1 | 125.3° | 120.0° |
C5 | C1C | C2C | H1C2 | 125.3° | 119.9° |
C5 | C1C | H1C1 | H1C2 | 115.9° | 120.0° |
C5 | C1C | C2C | C3C | 170.8° | 180.0° |
C5 | C1C | C2C | H2C1 | 63.9° | 59.9° |
C5 | C1C | C2C | H2C2 | 45.5° | 60.1° |
C2C | C1C | H1C1 | H1C2 | 115.9° | 120.0° |
C1C | C2C | C3C | H2C1 | 125.3° | 120.1° |
C1C | C2C | C3C | H2C2 | 125.3° | 119.9° |
C1C | C2C | H2C1 | H2C2 | 113.0° | 120.0° |
C1C | C2C | C3C | C4C | 130.7° | 180.0° |
C1C | C2C | C3C | H3C1 | 104.1° | 59.9° |
C1C | C2C | C3C | H3C2 | 5.5° | 60.0° |
H1C1 | C1C | C2C | C3C | 45.5° | 60.0° |
H1C1 | C1C | C2C | H2C1 | 170.8° | 180.0° |
H1C1 | C1C | C2C | H2C2 | 79.7° | 60.0° |
H1C2 | C1C | C2C | C3C | 63.9° | 60.0° |
H1C2 | C1C | C2C | H2C1 | 61.3° | 60.0° |
H1C2 | C1C | C2C | H2C2 | 170.8° | 180.0° |
C3C | C2C | H2C1 | H2C2 | 112.9° | 119.9° |
C2C | C3C | C4C | H3C1 | 125.2° | 120.0° |
C2C | C3C | C4C | H3C2 | 125.3° | 120.0° |
C2C | C3C | H3C1 | H3C2 | 116.0° | 120.0° |
C2C | C3C | C4C | C5C | 112.5° | 180.0° |
C2C | C3C | C4C | H4C1 | 12.8° | 60.0° |
C2C | C3C | C4C | H4C2 | 122.2° | 60.0° |
H2C1 | C2C | C3C | C4C | 5.4° | 60.0° |
H2C1 | C2C | C3C | H3C1 | 130.6° | 180.0° |
H2C1 | C2C | C3C | H3C2 | 119.9° | 60.1° |
H2C2 | C2C | C3C | C4C | 104.0° | 60.0° |
H2C2 | C2C | C3C | H3C1 | 21.2° | 60.0° |
H2C2 | C2C | C3C | H3C2 | 130.7° | 179.9° |
C4C | C3C | H3C1 | H3C2 | 115.9° | 120.0° |
C3C | C4C | C5C | H4C1 | 125.3° | 120.0° |
C3C | C4C | C5C | H4C2 | 125.3° | 120.0° |
C3C | C4C | H4C1 | H4C2 | 116.3° | 120.0° |
C3C | C4C | C5C | O1B | 40.8° | 180.0° |
C3C | C4C | C5C | H5C1 | 84.5° | 60.0° |
C3C | C4C | C5C | H5C2 | 166.1° | 60.0° |
H3C1 | C3C | C4C | C5C | 122.2° | 60.0° |
H3C1 | C3C | C4C | H4C1 | 112.5° | 180.0° |
H3C1 | C3C | C4C | H4C2 | 3.1° | 60.0° |
H3C2 | C3C | C4C | C5C | 12.8° | 60.0° |
H3C2 | C3C | C4C | H4C1 | 138.1° | 60.0° |
H3C2 | C3C | C4C | H4C2 | 112.5° | 180.0° |
C5C | C4C | H4C1 | H4C2 | 116.4° | 120.0° |
C4C | C5C | O1B | H5C1 | 125.2° | 120.0° |
C4C | C5C | O1B | H5C2 | 125.2° | 120.0° |
C4C | C5C | H5C1 | H5C2 | 118.7° | 120.0° |
C4C | C5C | O1B | C1B | 131.3° | 180.0° |
H4C1 | C4C | C5C | O1B | 166.1° | 60.0° |
H4C1 | C4C | C5C | H5C1 | 40.8° | 180.0° |
H4C1 | C4C | C5C | H5C2 | 68.7° | 60.0° |
H4C2 | C4C | C5C | O1B | 84.5° | 60.0° |
H4C2 | C4C | C5C | H5C1 | 150.3° | 60.0° |
H4C2 | C4C | C5C | H5C2 | 40.8° | 180.0° |
O1B | C5C | H5C1 | H5C2 | 118.8° | 120.0° |
C5C | O1B | C1B | C2B | 29.9° | 180.0° |
C5C | O1B | C1B | C6B | 150.2° | 0.4° |
H5C1 | C5C | O1B | C1B | 103.5° | 60.0° |
H5C2 | C5C | O1B | C1B | 6.1° | 59.9° |
O1B | C1B | C2B | C6B | 180.0° | 179.6° |
O1B | C1B | C2B | C3B | 179.8° | 180.0° |
O1B | C1B | C2B | H2B | 0.1° | 0.1° |
O1B | C1B | C6B | C5B | 179.9° | 179.7° |
O1B | C1B | C6B | H6B | 0.1° | 0.3° |
C1B | C2B | C3B | H2B | 180.0° | 179.9° |
C1B | C2B | C3B | C4B | 0.0° | 0.1° |
C1B | C2B | C3B | H3B | 180.0° | 180.0° |
C2B | C1B | C6B | C5B | 0.1° | 0.6° |
C2B | C1B | C6B | H6B | 180.0° | 179.9° |
C6B | C1B | C2B | C3B | 0.1° | 0.4° |
C6B | C1B | C2B | H2B | 179.9° | 179.7° |
C1B | C6B | C5B | C4B | 0.1° | 0.6° |
C1B | C6B | C5B | H6B | 180.0° | 179.4° |
C1B | C6B | C5B | H5B | 180.0° | 179.7° |
C2B | C3B | C4B | H3B | 180.0° | 179.9° |
C2B | C3B | C4B | C5B | 0.1° | 0.1° |
C2B | C3B | C4B | C2A | 179.6° | 180.0° |
H2B | C2B | C3B | C4B | 180.0° | 180.0° |
H2B | C2B | C3B | H3B | 0.0° | 0.0° |
C3B | C4B | C5B | C2A | 179.8° | 179.9° |
C3B | C4B | C5B | C6B | 0.2° | 0.4° |
C3B | C4B | C5B | H5B | 179.9° | 180.0° |
C3B | C4B | C2A | N3A | 5.9° | 179.9° |
C3B | C4B | C2A | O1A | 174.1° | 0.2° |
H3B | C3B | C4B | C5B | 179.9° | 180.0° |
H3B | C3B | C4B | C2A | 0.4° | 0.1° |
C4B | C5B | C6B | H5B | 180.0° | 179.6° |
C4B | C5B | C6B | H6B | 179.9° | 179.9° |
C5B | C4B | C2A | N3A | 174.3° | 0.0° |
C5B | C4B | C2A | O1A | 5.7° | 179.7° |
C2A | C4B | C5B | C6B | 179.6° | 179.7° |
C2A | C4B | C5B | H5B | 0.4° | 0.1° |
C4B | C2A | N3A | O1A | 180.0° | 179.7° |
C4B | C2A | N3A | C4A | 180.0° | 179.6° |
C4B | C2A | O1A | C5A | 180.0° | 162.6° |
H5B | C5B | C6B | H6B | 0.1° | 0.3° |
C2A | N3A | C4A | C5A | 0.0° | 15.0° |
C2A | N3A | C4A | H4A1 | 125.3° | 133.3° |
C2A | N3A | C4A | H4A2 | 125.2° | 103.1° |
N3A | C2A | O1A | C5A | 0.0° | 17.7° |
O1A | C2A | N3A | C4A | 0.0° | 0.6° |
C2A | O1A | C5A | C4A | 0.0° | 25.2° |
C2A | O1A | C5A | H5A1 | 125.2° | 92.8° |
C2A | O1A | C5A | H5A2 | 125.2° | 143.2° |
N3A | C4A | C5A | H4A1 | 125.3° | 118.2° |
N3A | C4A | C5A | H4A2 | 125.2° | 118.2° |
N3A | C4A | H4A1 | H4A2 | 122.2° | 123.7° |
N3A | C4A | C5A | O1A | 0.0° | 23.6° |
N3A | C4A | C5A | H5A1 | 125.2° | 94.6° |
N3A | C4A | C5A | H5A2 | 125.2° | 141.5° |
C5A | C4A | H4A1 | H4A2 | 122.2° | 123.6° |
C4A | C5A | O1A | H5A1 | 125.3° | 118.0° |
C4A | C5A | O1A | H5A2 | 125.2° | 118.0° |
C4A | C5A | H5A1 | H5A2 | 117.3° | 124.0° |
H4A1 | C4A | C5A | O1A | 125.3° | 141.9° |
H4A1 | C4A | C5A | H5A1 | 0.0° | 23.7° |
H4A1 | C4A | C5A | H5A2 | 109.5° | 100.2° |
H4A2 | C4A | C5A | O1A | 125.2° | 94.6° |
H4A2 | C4A | C5A | H5A1 | 109.6° | 147.2° |
H4A2 | C4A | C5A | H5A2 | 0.0° | 23.3° |
O1A | C5A | H5A1 | H5A2 | 117.3° | 124.0° |