W56
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 | 1.35Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C1C | sing | 1.51Å | 1.50Å | |
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 | 1.54Å | |
C2C | H2C1 | sing | 1.09Å | 1.11Å | |
C2C | H2C2 | sing | 1.09Å | 1.12Å | |
C3C | C4C | sing | 1.53Å | 1.52Å | |
C3C | H3C1 | sing | 1.09Å | 1.11Å | |
C3C | H3C2 | sing | 1.09Å | 1.11Å | |
C4C | C5C | sing | 1.53Å | 1.55Å | |
C4C | H4C1 | sing | 1.09Å | 1.12Å | |
C4C | H4C2 | sing | 1.09Å | 1.12Å | |
C5C | O1B | sing | 1.43Å | 1.47Å | |
C5C | H5C1 | sing | 1.09Å | 1.11Å | |
C5C | H5C2 | sing | 1.09Å | 1.11Å | |
O1B | C1B | sing | 1.36Å | 1.41Å | |
C1B | C2B | doub | 1.39Å | 1.41Å | Aromatic |
C1B | C6B | sing | 1.39Å | 1.40Å | Aromatic |
C2B | C3B | sing | 1.38Å | 1.39Å | 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 | 1.47Å | |
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 | CM1 | sing | 1.53Å | 1.48Å | |
C4A | C5A | sing | 1.55Å | 1.52Å | |
C4A | H4A | sing | 1.09Å | 1.11Å | |
CM1 | HM11 | sing | 1.09Å | 1.11Å | |
CM1 | HM12 | sing | 1.09Å | 1.11Å | |
CM1 | HM13 | sing | 1.09Å | 1.12Å | |
C5A | O1A | sing | 1.44Å | 1.38Å | |
C5A | H5A1 | sing | 1.09Å | 1.11Å | |
C5A | H5A2 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | O1 | C5 | 108.1° | 111.5° |
O1 | N2 | C3 | 106.0° | 111.6° |
O1 | C5 | C4 | 108.4° | 106.5° |
O1 | C5 | C1C | 117.4° | 126.8° |
N2 | C3 | C31 | 120.0° | 126.8° |
N2 | C3 | C4 | 111.0° | 106.4° |
C31 | C3 | C4 | 129.0° | 126.8° |
C3 | C31 | H311 | 120.0° | 109.4° |
C3 | C31 | H312 | 108.4° | 109.5° |
C3 | C31 | H313 | 108.5° | 109.5° |
C3 | C4 | C5 | 106.4° | 103.9° |
C3 | C4 | H4 | 128.3° | 128.0° |
H311 | C31 | H312 | 108.4° | 109.5° |
H311 | C31 | H313 | 108.5° | 109.5° |
H312 | C31 | H313 | 101.5° | 109.5° |
C5 | C4 | H4 | 125.2° | 128.0° |
C4 | C5 | C1C | 134.2° | 126.8° |
C5 | C1C | C2C | 115.5° | 109.5° |
C5 | C1C | H1C1 | 110.0° | 109.5° |
C5 | C1C | H1C2 | 110.1° | 109.5° |
C2C | C1C | H1C1 | 110.0° | 109.5° |
C2C | C1C | H1C2 | 110.0° | 109.4° |
C1C | C2C | C3C | 112.4° | 109.6° |
C1C | C2C | H2C1 | 111.1° | 109.5° |
C1C | C2C | H2C2 | 111.2° | 109.4° |
H1C1 | C1C | H1C2 | 100.3° | 109.4° |
C3C | C2C | H2C1 | 111.1° | 109.5° |
C3C | C2C | H2C2 | 111.1° | 109.5° |
C2C | C3C | C4C | 116.5° | 109.6° |
C2C | C3C | H3C1 | 109.7° | 109.5° |
C2C | C3C | H3C2 | 109.7° | 109.5° |
H2C1 | C2C | H2C2 | 99.2° | 109.4° |
C4C | C3C | H3C1 | 109.6° | 109.5° |
C4C | C3C | H3C2 | 109.6° | 109.4° |
C3C | C4C | C5C | 115.4° | 109.5° |
C3C | C4C | H4C1 | 110.1° | 109.5° |
C3C | C4C | H4C2 | 110.1° | 109.4° |
H3C1 | C3C | H3C2 | 100.6° | 109.4° |
C5C | C4C | H4C1 | 110.0° | 109.5° |
C5C | C4C | H4C2 | 110.0° | 109.4° |
C4C | C5C | O1B | 108.7° | 109.5° |
C4C | C5C | H5C1 | 112.5° | 109.5° |
C4C | C5C | H5C2 | 112.4° | 109.4° |
H4C1 | C4C | H4C2 | 100.1° | 109.4° |
O1B | C5C | H5C1 | 112.5° | 109.5° |
O1B | C5C | H5C2 | 112.5° | 109.5° |
C5C | O1B | C1B | 123.2° | 106.8° |
H5C1 | C5C | H5C2 | 97.9° | 109.5° |
O1B | C1B | C2B | 127.4° | 119.9° |
O1B | C1B | C6B | 115.0° | 119.9° |
C2B | C1B | C6B | 117.6° | 120.2° |
C1B | C2B | C3B | 120.7° | 120.1° |
C1B | C2B | H2B | 120.5° | 119.9° |
C1B | C6B | C5B | 121.3° | 120.1° |
C1B | C6B | H6B | 120.0° | 120.0° |
C3B | C2B | H2B | 118.8° | 120.0° |
C2B | C3B | C4B | 121.0° | 119.9° |
C2B | C3B | H3B | 119.4° | 120.0° |
C4B | C3B | H3B | 119.6° | 120.1° |
C3B | C4B | C5B | 118.4° | 119.9° |
C3B | C4B | C2A | 122.4° | 120.0° |
C5B | C4B | C2A | 119.1° | 120.1° |
C4B | C5B | C6B | 120.9° | 119.9° |
C4B | C5B | H5B | 120.3° | 120.0° |
C4B | C2A | N3A | 126.4° | 123.0° |
C4B | C2A | O1A | 123.9° | 123.1° |
C6B | C5B | H5B | 118.8° | 120.0° |
C5B | C6B | H6B | 118.7° | 120.0° |
N3A | C2A | O1A | 109.8° | 113.8° |
C2A | N3A | C4A | 112.8° | 108.4° |
C2A | O1A | C5A | 107.1° | 107.8° |
N3A | C4A | CM1 | 134.4° | 110.9° |
N3A | C4A | C5A | 98.7° | 102.1° |
N3A | C4A | H4A | 99.5° | 110.9° |
CM1 | C4A | C5A | 103.9° | 110.9° |
CM1 | C4A | H4A | 93.8° | 110.8° |
C4A | CM1 | HM11 | 134.4° | 109.5° |
C4A | CM1 | HM12 | 103.7° | 109.5° |
C4A | CM1 | HM13 | 103.7° | 109.5° |
C5A | C4A | H4A | 132.3° | 110.9° |
C4A | C5A | O1A | 111.6° | 101.3° |
C4A | C5A | H5A1 | 111.4° | 111.0° |
C4A | C5A | H5A2 | 111.4° | 111.1° |
HM11 | CM1 | HM12 | 103.7° | 109.5° |
HM11 | CM1 | HM13 | 103.6° | 109.4° |
HM12 | CM1 | HM13 | 104.9° | 109.5° |
O1A | C5A | H5A1 | 111.4° | 111.0° |
O1A | C5A | H5A2 | 111.4° | 111.2° |
H5A1 | C5A | H5A2 | 99.0° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | N2 | C3 | C31 | 179.7° | 180.0° |
O1 | N2 | C3 | C4 | 0.6° | 0.2° |
N2 | O1 | C5 | C4 | 0.6° | 0.3° |
N2 | O1 | C5 | C1C | 177.9° | 180.0° |
C5 | O1 | N2 | C3 | 0.0° | 0.0° |
O1 | C5 | C4 | C3 | 0.9° | 0.3° |
O1 | C5 | C4 | C1C | 178.1° | 179.7° |
O1 | C5 | C4 | H4 | 179.0° | 180.0° |
O1 | C5 | C1C | C2C | 63.4° | 89.9° |
O1 | C5 | C1C | H1C1 | 171.4° | 150.0° |
O1 | C5 | C1C | H1C2 | 61.8° | 30.0° |
N2 | C3 | C31 | C4 | 179.7° | 179.7° |
N2 | C3 | C31 | H311 | 180.0° | 90.0° |
N2 | C3 | C31 | H312 | 54.7° | 150.0° |
N2 | C3 | C31 | H313 | 54.7° | 30.0° |
N2 | C3 | C4 | C5 | 1.0° | 0.3° |
N2 | C3 | C4 | H4 | 179.0° | 180.0° |
C3 | C31 | H311 | H312 | 125.2° | 119.9° |
C3 | C31 | H311 | H313 | 125.3° | 120.0° |
C3 | C31 | H312 | H313 | 114.1° | 120.1° |
C31 | C3 | C4 | C5 | 179.3° | 179.9° |
C31 | C3 | C4 | H4 | 0.7° | 0.2° |
C4 | C3 | C31 | H311 | 0.3° | 89.7° |
C4 | C3 | C31 | H312 | 124.9° | 30.2° |
C4 | C3 | C31 | H313 | 125.6° | 150.3° |
C3 | C4 | C5 | H4 | 180.0° | 179.7° |
C3 | C4 | C5 | C1C | 177.2° | 179.9° |
H311 | C31 | H312 | H313 | 114.1° | 120.0° |
C4 | C5 | C1C | C2C | 118.6° | 89.7° |
C4 | C5 | C1C | H1C1 | 6.6° | 30.4° |
C4 | C5 | C1C | H1C2 | 116.2° | 150.3° |
H4 | C4 | C5 | C1C | 2.8° | 0.2° |
C5 | C1C | C2C | H1C1 | 125.2° | 120.1° |
C5 | C1C | C2C | H1C2 | 125.3° | 120.0° |
C5 | C1C | H1C1 | H1C2 | 115.9° | 120.0° |
C5 | C1C | C2C | C3C | 173.7° | 180.0° |
C5 | C1C | C2C | H2C1 | 61.0° | 59.9° |
C5 | C1C | C2C | H2C2 | 48.4° | 60.0° |
C2C | C1C | H1C1 | H1C2 | 115.8° | 120.0° |
C1C | C2C | C3C | H2C1 | 125.3° | 120.0° |
C1C | C2C | C3C | H2C2 | 125.3° | 120.0° |
C1C | C2C | H2C1 | H2C2 | 117.0° | 119.9° |
C1C | C2C | C3C | C4C | 162.7° | 180.0° |
C1C | C2C | C3C | H3C1 | 37.4° | 59.9° |
C1C | C2C | C3C | H3C2 | 72.1° | 60.0° |
H1C1 | C1C | C2C | C3C | 48.5° | 60.0° |
H1C1 | C1C | C2C | H2C1 | 173.8° | 180.0° |
H1C1 | C1C | C2C | H2C2 | 76.8° | 60.1° |
H1C2 | C1C | C2C | C3C | 61.1° | 60.0° |
H1C2 | C1C | C2C | H2C1 | 64.2° | 60.1° |
H1C2 | C1C | C2C | H2C2 | 173.7° | 180.0° |
C3C | C2C | H2C1 | H2C2 | 117.0° | 120.0° |
C2C | C3C | C4C | H3C1 | 125.3° | 120.1° |
C2C | C3C | C4C | H3C2 | 125.3° | 120.0° |
C2C | C3C | H3C1 | H3C2 | 115.5° | 120.0° |
C2C | C3C | C4C | C5C | 120.5° | 180.0° |
C2C | C3C | C4C | H4C1 | 4.7° | 59.9° |
C2C | C3C | C4C | H4C2 | 114.2° | 60.0° |
H2C1 | C2C | C3C | C4C | 72.0° | 60.0° |
H2C1 | C2C | C3C | H3C1 | 162.7° | 180.0° |
H2C1 | C2C | C3C | H3C2 | 53.2° | 60.1° |
H2C2 | C2C | C3C | C4C | 37.4° | 60.0° |
H2C2 | C2C | C3C | H3C1 | 87.9° | 60.1° |
H2C2 | C2C | C3C | H3C2 | 162.6° | 180.0° |
C4C | C3C | H3C1 | H3C2 | 115.4° | 119.9° |
C3C | C4C | C5C | H4C1 | 125.3° | 120.1° |
C3C | C4C | C5C | H4C2 | 125.3° | 120.0° |
C3C | C4C | H4C1 | H4C2 | 115.9° | 119.9° |
C3C | C4C | C5C | O1B | 50.1° | 180.0° |
C3C | C4C | C5C | H5C1 | 75.2° | 60.0° |
C3C | C4C | C5C | H5C2 | 175.4° | 60.0° |
H3C1 | C3C | C4C | C5C | 114.2° | 59.9° |
H3C1 | C3C | C4C | H4C1 | 120.5° | 180.0° |
H3C1 | C3C | C4C | H4C2 | 11.1° | 60.1° |
H3C2 | C3C | C4C | C5C | 4.7° | 60.0° |
H3C2 | C3C | C4C | H4C1 | 130.0° | 60.1° |
H3C2 | C3C | C4C | H4C2 | 120.6° | 180.0° |
C5C | C4C | H4C1 | H4C2 | 115.8° | 119.9° |
C4C | C5C | O1B | H5C1 | 125.2° | 120.0° |
C4C | C5C | O1B | H5C2 | 125.2° | 119.9° |
C4C | C5C | H5C1 | H5C2 | 118.3° | 120.0° |
C4C | C5C | O1B | C1B | 150.0° | 180.0° |
H4C1 | C4C | C5C | O1B | 175.4° | 59.9° |
H4C1 | C4C | C5C | H5C1 | 50.1° | 179.9° |
H4C1 | C4C | C5C | H5C2 | 59.3° | 60.1° |
H4C2 | C4C | C5C | O1B | 75.2° | 60.0° |
H4C2 | C4C | C5C | H5C1 | 159.5° | 60.0° |
H4C2 | C4C | C5C | H5C2 | 50.1° | 180.0° |
O1B | C5C | H5C1 | H5C2 | 118.5° | 120.0° |
C5C | O1B | C1B | C2B | 30.7° | 180.0° |
C5C | O1B | C1B | C6B | 149.5° | 0.0° |
H5C1 | C5C | O1B | C1B | 84.7° | 60.0° |
H5C2 | C5C | O1B | C1B | 24.8° | 60.0° |
O1B | C1B | C2B | C6B | 179.8° | 180.0° |
O1B | C1B | C2B | C3B | 176.2° | 180.0° |
O1B | C1B | C2B | H2B | 3.8° | 0.0° |
O1B | C1B | C6B | C5B | 176.9° | 179.7° |
O1B | C1B | C6B | H6B | 3.1° | 0.0° |
C1B | C2B | C3B | H2B | 180.0° | 180.0° |
C1B | C2B | C3B | C4B | 1.1° | 0.0° |
C1B | C2B | C3B | H3B | 178.8° | 180.0° |
C2B | C1B | C6B | C5B | 2.9° | 0.3° |
C2B | C1B | C6B | H6B | 177.1° | 180.0° |
C6B | C1B | C2B | C3B | 3.6° | 0.0° |
C6B | C1B | C2B | H2B | 176.5° | 180.0° |
C1B | C6B | C5B | C4B | 0.1° | 0.5° |
C1B | C6B | C5B | H6B | 180.0° | 179.7° |
C1B | C6B | C5B | H5B | 179.9° | 180.0° |
C2B | C3B | C4B | H3B | 179.9° | 180.0° |
C2B | C3B | C4B | C5B | 2.0° | 0.2° |
C2B | C3B | C4B | C2A | 174.1° | 180.0° |
H2B | C2B | C3B | C4B | 178.9° | 180.0° |
H2B | C2B | C3B | H3B | 1.2° | 0.0° |
C3B | C4B | C5B | C2A | 176.2° | 179.8° |
C3B | C4B | C5B | C6B | 2.7° | 0.5° |
C3B | C4B | C5B | H5B | 177.4° | 180.0° |
C3B | C4B | C2A | N3A | 1.5° | 179.9° |
C3B | C4B | C2A | O1A | 179.3° | 0.0° |
H3B | C3B | C4B | C5B | 178.0° | 179.8° |
H3B | C3B | C4B | C2A | 5.9° | 0.0° |
C4B | C5B | C6B | H5B | 179.9° | 179.5° |
C4B | C5B | C6B | H6B | 179.9° | 179.7° |
C5B | C4B | C2A | N3A | 174.5° | 0.3° |
C5B | C4B | C2A | O1A | 4.6° | 179.8° |
C2A | C4B | C5B | C6B | 173.5° | 179.7° |
C2A | C4B | C5B | H5B | 6.4° | 0.2° |
C4B | C2A | N3A | O1A | 179.3° | 179.9° |
C4B | C2A | N3A | C4A | 178.2° | 179.6° |
C4B | C2A | O1A | C5A | 178.4° | 162.7° |
H5B | C5B | C6B | H6B | 0.1° | 0.3° |
C2A | N3A | C4A | CM1 | 118.7° | 103.1° |
C2A | N3A | C4A | C5A | 0.7° | 15.1° |
C2A | N3A | C4A | H4A | 136.4° | 133.3° |
N3A | C2A | O1A | C5A | 0.9° | 17.2° |
O1A | C2A | N3A | C4A | 1.1° | 0.4° |
C2A | O1A | C5A | C4A | 0.4° | 24.8° |
C2A | O1A | C5A | H5A1 | 125.7° | 93.1° |
C2A | O1A | C5A | H5A2 | 124.8° | 142.9° |
N3A | C4A | CM1 | C5A | 117.5° | 112.7° |
N3A | C4A | CM1 | H4A | 107.2° | 123.7° |
N3A | C4A | C5A | H4A | 111.4° | 118.2° |
N3A | C4A | CM1 | HM11 | 180.0° | 64.4° |
N3A | C4A | CM1 | HM12 | 54.7° | 55.6° |
N3A | C4A | CM1 | HM13 | 54.7° | 175.7° |
N3A | C4A | C5A | O1A | 0.2° | 23.5° |
N3A | C4A | C5A | H5A1 | 125.0° | 94.5° |
N3A | C4A | C5A | H5A2 | 125.4° | 141.6° |
CM1 | C4A | C5A | H4A | 108.5° | 123.6° |
C4A | CM1 | HM11 | HM12 | 125.3° | 120.1° |
C4A | CM1 | HM11 | HM13 | 125.3° | 120.0° |
C4A | CM1 | HM12 | HM13 | 108.4° | 120.1° |
CM1 | C4A | C5A | O1A | 139.9° | 94.7° |
CM1 | C4A | C5A | H5A1 | 94.9° | 147.3° |
CM1 | C4A | C5A | H5A2 | 14.7° | 23.4° |
C5A | C4A | CM1 | HM11 | 62.5° | 177.1° |
C5A | C4A | CM1 | HM12 | 172.2° | 57.0° |
C5A | C4A | CM1 | HM13 | 62.7° | 63.0° |
C4A | C5A | O1A | H5A1 | 125.3° | 117.9° |
C4A | C5A | O1A | H5A2 | 125.2° | 118.1° |
C4A | C5A | H5A1 | H5A2 | 117.3° | 124.0° |
H4A | C4A | CM1 | HM11 | 72.8° | 59.3° |
H4A | C4A | CM1 | HM12 | 52.5° | 179.3° |
H4A | C4A | CM1 | HM13 | 161.9° | 60.6° |
H4A | C4A | C5A | O1A | 111.6° | 141.7° |
H4A | C4A | C5A | H5A1 | 13.7° | 23.7° |
H4A | C4A | C5A | H5A2 | 123.2° | 100.2° |
HM11 | CM1 | HM12 | HM13 | 108.4° | 119.9° |
O1A | C5A | H5A1 | H5A2 | 117.3° | 124.2° |