W33
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 | 1.12Å | |
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 | 1.48Å | |
C1C | C2C | sing | 1.53Å | 1.53Å | |
C1C | H1C1 | sing | 1.09Å | 1.11Å | |
C1C | H1C2 | sing | 1.09Å | 1.11Å | |
C2C | C3C | sing | 1.53Å | 1.53Å | |
C2C | H2C1 | sing | 1.09Å | 1.12Å | |
C2C | H2C2 | sing | 1.09Å | 1.12Å | |
C3C | C4C | sing | 1.53Å | 1.51Å | |
C3C | H3C1 | sing | 1.09Å | 1.11Å | |
C3C | H3C2 | sing | 1.09Å | 1.11Å | |
C4C | C5C | sing | 1.53Å | 1.52Å | |
C4C | H4C1 | sing | 1.09Å | 1.12Å | |
C4C | H4C2 | sing | 1.09Å | 1.12Å | |
C5C | O1B | sing | 1.43Å | 1.44Å | |
C5C | H5C1 | sing | 1.09Å | 1.11Å | |
C5C | H5C2 | sing | 1.09Å | 1.11Å | |
O1B | C1B | sing | 1.36Å | 1.37Å | |
C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
C1B | C6B | sing | 1.39Å | 1.38Å | 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 | 1.37Å | Aromatic |
C5B | H5B | sing | 1.08Å | 1.10Å | |
C6B | CL1 | sing | 1.74Å | 1.72Å | |
C2A | N3A | doub | 1.30Å | 1.43Å | |
C2A | O1A | sing | 1.35Å | 1.30Å | |
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 | 1.37Å | |
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 | 108.1° | 111.6° |
O1 | N2 | C3 | 105.9° | 111.6° |
O1 | C5 | C4 | 108.6° | 106.4° |
O1 | C5 | C1C | 116.2° | 126.7° |
N2 | C3 | C31 | 120.4° | 126.8° |
N2 | C3 | C4 | 111.2° | 106.4° |
C31 | C3 | C4 | 128.3° | 126.8° |
C3 | C31 | H311 | 120.4° | 109.5° |
C3 | C31 | H312 | 108.3° | 109.4° |
C3 | C31 | H313 | 108.3° | 109.5° |
C3 | C4 | C5 | 106.2° | 104.0° |
C3 | C4 | H4 | 128.7° | 128.1° |
H311 | C31 | H312 | 108.3° | 109.4° |
H311 | C31 | H313 | 108.3° | 109.5° |
H312 | C31 | H313 | 101.6° | 109.5° |
C5 | C4 | H4 | 125.2° | 127.9° |
C4 | C5 | C1C | 135.2° | 126.8° |
C5 | C1C | C2C | 113.5° | 109.5° |
C5 | C1C | H1C1 | 110.8° | 109.5° |
C5 | C1C | H1C2 | 110.8° | 109.5° |
C2C | C1C | H1C1 | 110.7° | 109.4° |
C2C | C1C | H1C2 | 110.7° | 109.5° |
C1C | C2C | C3C | 111.3° | 109.5° |
C1C | C2C | H2C1 | 111.5° | 109.4° |
C1C | C2C | H2C2 | 111.6° | 109.5° |
H1C1 | C1C | H1C2 | 99.6° | 109.5° |
C3C | C2C | H2C1 | 111.5° | 109.5° |
C3C | C2C | H2C2 | 111.5° | 109.5° |
C2C | C3C | C4C | 114.8° | 109.5° |
C2C | C3C | H3C1 | 110.3° | 109.5° |
C2C | C3C | H3C2 | 110.3° | 109.5° |
H2C1 | C2C | H2C2 | 98.8° | 109.5° |
C4C | C3C | H3C1 | 110.2° | 109.4° |
C4C | C3C | H3C2 | 110.2° | 109.5° |
C3C | C4C | C5C | 114.5° | 109.5° |
C3C | C4C | H4C1 | 110.4° | 109.4° |
C3C | C4C | H4C2 | 110.4° | 109.5° |
H3C1 | C3C | H3C2 | 100.0° | 109.4° |
C5C | C4C | H4C1 | 110.4° | 109.5° |
C5C | C4C | H4C2 | 110.4° | 109.5° |
C4C | C5C | O1B | 107.6° | 109.4° |
C4C | C5C | H5C1 | 112.9° | 109.4° |
C4C | C5C | H5C2 | 112.9° | 109.5° |
H4C1 | C4C | H4C2 | 99.8° | 109.5° |
O1B | C5C | H5C1 | 112.9° | 109.5° |
O1B | C5C | H5C2 | 112.9° | 109.5° |
C5C | O1B | C1B | 120.0° | 106.7° |
H5C1 | C5C | H5C2 | 97.6° | 109.5° |
O1B | C1B | C2B | 125.5° | 119.9° |
O1B | C1B | C6B | 114.8° | 119.9° |
C2B | C1B | C6B | 119.7° | 120.2° |
C1B | C2B | C3B | 119.9° | 120.1° |
C1B | C2B | H2B | 120.7° | 120.0° |
C1B | C6B | C5B | 120.2° | 120.0° |
C1B | C6B | CL1 | 120.7° | 120.0° |
C3B | C2B | H2B | 119.4° | 120.0° |
C2B | C3B | C4B | 120.8° | 120.0° |
C2B | C3B | H3B | 119.1° | 120.0° |
C4B | C3B | H3B | 120.0° | 120.0° |
C3B | C4B | C5B | 118.5° | 119.8° |
C3B | C4B | C2A | 123.5° | 120.1° |
C5B | C4B | C2A | 118.0° | 120.1° |
C4B | C5B | C6B | 120.9° | 119.9° |
C4B | C5B | H5B | 120.9° | 120.0° |
C4B | C2A | N3A | 126.3° | 123.1° |
C4B | C2A | O1A | 124.0° | 123.1° |
C6B | C5B | H5B | 118.2° | 120.1° |
C5B | C6B | CL1 | 119.1° | 120.0° |
N3A | C2A | O1A | 109.7° | 113.8° |
C2A | N3A | C4A | 112.9° | 108.5° |
C2A | O1A | C5A | 107.0° | 107.6° |
N3A | C4A | C5A | 98.6° | 102.0° |
N3A | C4A | H4A1 | 116.4° | 110.9° |
N3A | C4A | H4A2 | 116.4° | 110.9° |
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° | 111.1° |
C4A | C5A | H5A2 | 111.4° | 111.1° |
H4A1 | C4A | H4A2 | 94.0° | 110.8° |
O1A | C5A | H5A1 | 111.4° | 111.2° |
O1A | C5A | H5A2 | 111.3° | 110.9° |
H5A1 | C5A | H5A2 | 99.1° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | N2 | C3 | C31 | 179.8° | 179.8° |
O1 | N2 | C3 | C4 | 0.1° | 0.5° |
N2 | O1 | C5 | C4 | 0.2° | 0.3° |
N2 | O1 | C5 | C1C | 178.8° | 179.7° |
C5 | O1 | N2 | C3 | 0.2° | 0.5° |
O1 | C5 | C4 | C3 | 0.2° | 0.0° |
O1 | C5 | C4 | C1C | 178.2° | 180.0° |
O1 | C5 | C4 | H4 | 179.9° | 179.9° |
O1 | C5 | C1C | C2C | 81.3° | 90.0° |
O1 | C5 | C1C | H1C1 | 153.5° | 30.0° |
O1 | C5 | C1C | H1C2 | 44.0° | 150.0° |
N2 | C3 | C31 | C4 | 179.9° | 179.7° |
N2 | C3 | C31 | H311 | 180.0° | 90.3° |
N2 | C3 | C31 | H312 | 54.8° | 29.7° |
N2 | C3 | C31 | H313 | 54.7° | 149.7° |
N2 | C3 | C4 | C5 | 0.1° | 0.3° |
N2 | C3 | C4 | H4 | 180.0° | 179.8° |
C3 | C31 | H311 | H312 | 125.2° | 120.0° |
C3 | C31 | H311 | H313 | 125.3° | 120.0° |
C3 | C31 | H312 | H313 | 113.9° | 120.0° |
C31 | C3 | C4 | C5 | 179.9° | 180.0° |
C31 | C3 | C4 | H4 | 0.1° | 0.1° |
C4 | C3 | C31 | H311 | 0.2° | 90.0° |
C4 | C3 | C31 | H312 | 125.4° | 150.0° |
C4 | C3 | C31 | H313 | 125.2° | 30.0° |
C3 | C4 | C5 | H4 | 179.9° | 179.9° |
C3 | C4 | C5 | C1C | 178.3° | 180.0° |
H311 | C31 | H312 | H313 | 114.0° | 120.0° |
C4 | C5 | C1C | C2C | 100.7° | 90.0° |
C4 | C5 | C1C | H1C1 | 24.5° | 150.0° |
C4 | C5 | C1C | H1C2 | 134.1° | 30.0° |
H4 | C4 | C5 | C1C | 1.7° | 0.1° |
C5 | C1C | C2C | H1C1 | 125.3° | 120.0° |
C5 | C1C | C2C | H1C2 | 125.3° | 120.0° |
C5 | C1C | H1C1 | H1C2 | 116.6° | 120.0° |
C5 | C1C | C2C | C3C | 167.0° | 180.0° |
C5 | C1C | C2C | H2C1 | 41.7° | 60.0° |
C5 | C1C | C2C | H2C2 | 67.7° | 60.0° |
C2C | C1C | H1C1 | H1C2 | 116.6° | 120.0° |
C1C | C2C | C3C | H2C1 | 125.3° | 120.0° |
C1C | C2C | C3C | H2C2 | 125.3° | 120.0° |
C1C | C2C | H2C1 | H2C2 | 117.5° | 120.0° |
C1C | C2C | C3C | C4C | 173.0° | 180.0° |
C1C | C2C | C3C | H3C1 | 61.7° | 60.1° |
C1C | C2C | C3C | H3C2 | 47.8° | 59.9° |
H1C1 | C1C | C2C | C3C | 67.7° | 60.0° |
H1C1 | C1C | C2C | H2C1 | 167.0° | 180.0° |
H1C1 | C1C | C2C | H2C2 | 57.6° | 60.0° |
H1C2 | C1C | C2C | C3C | 41.8° | 59.9° |
H1C2 | C1C | C2C | H2C1 | 83.5° | 60.0° |
H1C2 | C1C | C2C | H2C2 | 167.0° | 180.0° |
C3C | C2C | H2C1 | H2C2 | 117.4° | 120.0° |
C2C | C3C | C4C | H3C1 | 125.3° | 120.0° |
C2C | C3C | C4C | H3C2 | 125.2° | 120.1° |
C2C | C3C | H3C1 | H3C2 | 116.2° | 120.0° |
C2C | C3C | C4C | C5C | 166.1° | 180.0° |
C2C | C3C | C4C | H4C1 | 40.8° | 60.0° |
C2C | C3C | C4C | H4C2 | 68.6° | 59.9° |
H2C1 | C2C | C3C | C4C | 47.8° | 60.0° |
H2C1 | C2C | C3C | H3C1 | 173.0° | 180.0° |
H2C1 | C2C | C3C | H3C2 | 77.5° | 60.0° |
H2C2 | C2C | C3C | C4C | 61.6° | 60.0° |
H2C2 | C2C | C3C | H3C1 | 63.6° | 59.9° |
H2C2 | C2C | C3C | H3C2 | 173.2° | 179.9° |
C4C | C3C | H3C1 | H3C2 | 116.1° | 120.0° |
C3C | C4C | C5C | H4C1 | 125.3° | 120.0° |
C3C | C4C | C5C | H4C2 | 125.3° | 120.0° |
C3C | C4C | H4C1 | H4C2 | 116.2° | 120.0° |
C3C | C4C | C5C | O1B | 48.2° | 180.0° |
C3C | C4C | C5C | H5C1 | 77.1° | 60.0° |
C3C | C4C | C5C | H5C2 | 173.5° | 60.0° |
H3C1 | C3C | C4C | C5C | 68.6° | 60.0° |
H3C1 | C3C | C4C | H4C1 | 166.1° | 180.0° |
H3C1 | C3C | C4C | H4C2 | 56.7° | 60.0° |
H3C2 | C3C | C4C | C5C | 40.9° | 59.9° |
H3C2 | C3C | C4C | H4C1 | 84.4° | 60.1° |
H3C2 | C3C | C4C | H4C2 | 166.2° | 180.0° |
C5C | C4C | H4C1 | H4C2 | 116.2° | 120.0° |
C4C | C5C | O1B | H5C1 | 125.3° | 119.9° |
C4C | C5C | O1B | H5C2 | 125.2° | 120.0° |
C4C | C5C | H5C1 | H5C2 | 118.8° | 120.0° |
C4C | C5C | O1B | C1B | 142.0° | 180.0° |
H4C1 | C4C | C5C | O1B | 173.5° | 60.0° |
H4C1 | C4C | C5C | H5C1 | 48.2° | 180.0° |
H4C1 | C4C | C5C | H5C2 | 61.3° | 60.0° |
H4C2 | C4C | C5C | O1B | 77.1° | 60.0° |
H4C2 | C4C | C5C | H5C1 | 157.6° | 60.0° |
H4C2 | C4C | C5C | H5C2 | 48.2° | 180.0° |
O1B | C5C | H5C1 | H5C2 | 118.8° | 120.1° |
C5C | O1B | C1B | C2B | 5.1° | 0.0° |
C5C | O1B | C1B | C6B | 174.9° | 179.8° |
H5C1 | C5C | O1B | C1B | 92.7° | 60.1° |
H5C2 | C5C | O1B | C1B | 16.8° | 60.0° |
O1B | C1B | C2B | C6B | 180.0° | 179.8° |
O1B | C1B | C2B | C3B | 179.9° | 179.9° |
O1B | C1B | C2B | H2B | 0.1° | 0.1° |
O1B | C1B | C6B | C5B | 180.0° | 179.8° |
O1B | C1B | C6B | CL1 | 0.1° | 0.2° |
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° | 0.5° |
C2B | C1B | C6B | CL1 | 179.9° | 180.0° |
C6B | C1B | C2B | C3B | 0.1° | 0.3° |
C6B | C1B | C2B | H2B | 179.9° | 179.8° |
C1B | C6B | C5B | C4B | 0.1° | 0.5° |
C1B | C6B | C5B | CL1 | 180.0° | 179.5° |
C1B | C6B | C5B | H5B | 179.9° | 179.8° |
C2B | C3B | C4B | H3B | 179.9° | 179.9° |
C2B | C3B | C4B | C5B | 0.1° | 0.1° |
C2B | C3B | C4B | C2A | 179.4° | 180.0° |
H2B | C2B | C3B | C4B | 179.9° | 180.0° |
H2B | C2B | C3B | H3B | 0.0° | 0.1° |
C3B | C4B | C5B | C2A | 179.5° | 179.9° |
C3B | C4B | C5B | C6B | 0.1° | 0.3° |
C3B | C4B | C5B | H5B | 179.8° | 180.0° |
C3B | C4B | C2A | N3A | 1.4° | 179.9° |
C3B | C4B | C2A | O1A | 179.8° | 0.3° |
H3B | C3B | C4B | C5B | 179.8° | 180.0° |
H3B | C3B | C4B | C2A | 0.6° | 0.1° |
C4B | C5B | C6B | H5B | 180.0° | 179.8° |
C4B | C5B | C6B | CL1 | 180.0° | 180.0° |
C5B | C4B | C2A | N3A | 178.1° | 0.0° |
C5B | C4B | C2A | O1A | 0.7° | 179.6° |
C2A | C4B | C5B | C6B | 179.4° | 179.8° |
C2A | C4B | C5B | H5B | 0.6° | 0.0° |
C4B | C2A | N3A | O1A | 178.9° | 179.7° |
C4B | C2A | N3A | C4A | 179.6° | 179.7° |
C4B | C2A | O1A | C5A | 179.8° | 162.6° |
H5B | C5B | C6B | CL1 | 0.1° | 0.2° |
C2A | N3A | C4A | C5A | 0.2° | 15.0° |
C2A | N3A | C4A | H4A1 | 125.5° | 133.2° |
C2A | N3A | C4A | H4A2 | 125.0° | 103.1° |
N3A | C2A | O1A | C5A | 0.8° | 17.7° |
O1A | C2A | N3A | C4A | 0.7° | 0.7° |
C2A | O1A | C5A | C4A | 0.7° | 25.2° |
C2A | O1A | C5A | H5A1 | 126.0° | 92.9° |
C2A | O1A | C5A | H5A2 | 124.5° | 143.2° |
N3A | C4A | C5A | H4A1 | 125.2° | 118.2° |
N3A | C4A | C5A | H4A2 | 125.2° | 118.2° |
N3A | C4A | H4A1 | H4A2 | 122.1° | 123.7° |
N3A | C4A | C5A | O1A | 0.3° | 23.7° |
N3A | C4A | C5A | H5A1 | 125.5° | 94.5° |
N3A | C4A | C5A | H5A2 | 124.9° | 141.5° |
C5A | C4A | H4A1 | H4A2 | 122.2° | 123.7° |
C4A | C5A | O1A | H5A1 | 125.3° | 118.1° |
C4A | C5A | O1A | H5A2 | 125.2° | 118.0° |
C4A | C5A | H5A1 | H5A2 | 117.3° | 124.0° |
H4A1 | C4A | C5A | O1A | 125.0° | 141.8° |
H4A1 | C4A | C5A | H5A1 | 0.3° | 23.7° |
H4A1 | C4A | C5A | H5A2 | 109.8° | 100.3° |
H4A2 | C4A | C5A | O1A | 125.5° | 94.5° |
H4A2 | C4A | C5A | H5A1 | 109.3° | 147.3° |
H4A2 | C4A | C5A | H5A2 | 0.3° | 23.4° |
O1A | C5A | H5A1 | H5A2 | 117.2° | 124.0° |