312
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
C1 | C7 | sing | 1.48Å | 1.41Å | |
C2 | C3 | sing | 1.37Å | 1.41Å | Aromatic |
C2 | HC2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
C3 | HC3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
C4 | N3 | sing | 1.38Å | 1.29Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
C5 | N4 | sing | 1.36Å | 1.32Å | Aromatic |
C6 | HC6 | sing | 1.08Å | 1.08Å | |
C7 | N1 | sing | 1.33Å | 1.32Å | |
C7 | N2 | doub | 1.33Å | 1.32Å | |
N1 | HH11 | sing | 0.97Å | 1.01Å | |
N1 | HH12 | sing | 0.97Å | 1.00Å | |
N2 | HH21 | sing | 0.97Å | 1.01Å | |
N2 | HH22 | sing | 0.97Å | 1.00Å | |
N3 | C8 | sing | 1.37Å | 1.30Å | Aromatic |
N3 | HN3 | sing | 0.97Å | 0.99Å | |
N4 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
C8 | C1' | sing | 1.48Å | 1.43Å | Aromatic |
C1' | C2' | doub | 1.40Å | 1.41Å | Aromatic |
C1' | C6' | sing | 1.40Å | 1.42Å | Aromatic |
C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
C2' | HC2' | sing | 1.08Å | 1.08Å | |
C3' | CVX | sing | 1.51Å | 1.55Å | |
C3' | C4' | doub | 1.38Å | 1.37Å | Aromatic |
CVX | CWX | sing | 1.51Å | 1.54Å | |
CVX | C6X | sing | 1.53Å | 1.63Å | |
CVX | H31B | sing | 1.09Å | 1.08Å | |
CWX | OXX | doub | 1.22Å | 1.23Å | |
CWX | OYX | sing | 1.22Å | 1.22Å | |
C6X | C7X | sing | 1.51Å | 1.58Å | |
C6X | H42A | sing | 1.09Å | 1.08Å | |
C6X | H42B | sing | 1.09Å | 1.08Å | |
C7X | O8X | doub | 1.28Å | 1.23Å | |
C7X | O9X | sing | 1.27Å | 1.23Å | |
C4' | C5' | sing | 1.39Å | 1.36Å | Aromatic |
C4' | HC4' | sing | 1.08Å | 1.08Å | |
C5' | C6' | doub | 1.40Å | 1.40Å | Aromatic |
C5' | C1B | sing | 1.48Å | 1.39Å | Aromatic |
C6' | O6' | sing | 1.36Å | 1.39Å | |
C1B | C2B | doub | 1.40Å | 1.42Å | Aromatic |
C1B | C6B | sing | 1.39Å | 1.40Å | Aromatic |
C2B | C3B | sing | 1.39Å | 1.40Å | Aromatic |
C2B | O2B | sing | 1.36Å | 1.39Å | |
C3B | C4B | doub | 1.38Å | 1.38Å | Aromatic |
C3B | H3B | sing | 1.08Å | 1.08Å | |
C4B | C5B | sing | 1.38Å | 1.37Å | Aromatic |
C4B | H4B | sing | 1.08Å | 1.08Å | |
C5B | C6B | doub | 1.38Å | 1.40Å | Aromatic |
C5B | H5B | sing | 1.08Å | 1.08Å | |
C6B | H6B | sing | 1.08Å | 1.08Å | |
O2B | CME | sing | 1.43Å | 1.43Å | |
CME | HME1 | sing | 1.09Å | 1.08Å | |
CME | HME2 | sing | 1.09Å | 1.08Å | |
CME | HME3 | sing | 1.09Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 117.0° | 120.2° |
C2 | C1 | C7 | 120.9° | 119.9° |
C1 | C2 | C3 | 122.5° | 120.5° |
C1 | C2 | HC2 | 119.7° | 119.7° |
C6 | C1 | C7 | 122.0° | 119.9° |
C1 | C6 | C5 | 118.4° | 119.5° |
C1 | C6 | HC6 | 121.6° | 120.2° |
C1 | C7 | N1 | 119.7° | 120.0° |
C1 | C7 | N2 | 119.8° | 120.0° |
C3 | C2 | HC2 | 117.8° | 119.7° |
C2 | C3 | C4 | 117.0° | 120.1° |
C2 | C3 | HC3 | 121.7° | 120.0° |
C4 | C3 | HC3 | 121.3° | 119.9° |
C3 | C4 | C5 | 122.8° | 120.2° |
C3 | C4 | N3 | 130.9° | 133.6° |
C5 | C4 | N3 | 106.3° | 106.2° |
C4 | C5 | C6 | 122.4° | 119.5° |
C4 | C5 | N4 | 112.5° | 107.2° |
C4 | N3 | C8 | 106.5° | 107.3° |
C4 | N3 | HN3 | 128.9° | 126.3° |
C6 | C5 | N4 | 125.2° | 133.3° |
C5 | C6 | HC6 | 120.0° | 120.2° |
C5 | N4 | C8 | 100.3° | 109.5° |
N1 | C7 | N2 | 120.5° | 120.0° |
C7 | N1 | HH11 | 118.3° | 120.0° |
C7 | N1 | HH12 | 126.6° | 120.0° |
C7 | N2 | HH21 | 120.2° | 120.0° |
C7 | N2 | HH22 | 123.0° | 120.0° |
HH11 | N1 | HH12 | 115.0° | 120.0° |
HH21 | N2 | HH22 | 116.6° | 120.0° |
C8 | N3 | HN3 | 124.5° | 126.4° |
N3 | C8 | N4 | 114.4° | 109.8° |
N3 | C8 | C1' | 122.7° | 125.1° |
N4 | C8 | C1' | 122.9° | 125.1° |
C8 | C1' | C2' | 121.7° | 120.1° |
C8 | C1' | C6' | 122.5° | 120.1° |
C2' | C1' | C6' | 115.8° | 119.8° |
C1' | C2' | C3' | 122.2° | 120.1° |
C1' | C2' | HC2' | 119.2° | 119.9° |
C1' | C6' | C5' | 122.0° | 119.6° |
C1' | C6' | O6' | 119.0° | 120.2° |
C3' | C2' | HC2' | 118.7° | 119.9° |
C2' | C3' | CVX | 120.9° | 119.8° |
C2' | C3' | C4' | 118.9° | 120.4° |
CVX | C3' | C4' | 120.2° | 119.8° |
C3' | CVX | CWX | 103.6° | 109.5° |
C3' | CVX | C6X | 114.2° | 109.5° |
C3' | CVX | H31B | 107.9° | 109.5° |
C3' | C4' | C5' | 122.5° | 120.2° |
C3' | C4' | HC4' | 120.8° | 119.9° |
CWX | CVX | C6X | 113.6° | 109.5° |
CWX | CVX | H31B | 108.5° | 109.5° |
CVX | CWX | OXX | 115.1° | 120.0° |
CVX | CWX | OYX | 118.9° | 120.0° |
C6X | CVX | H31B | 108.7° | 109.5° |
CVX | C6X | C7X | 115.3° | 109.5° |
CVX | C6X | H42A | 111.6° | 109.5° |
CVX | C6X | H42B | 110.3° | 109.5° |
OXX | CWX | OYX | 126.0° | 120.0° |
C7X | C6X | H42A | 104.9° | 109.4° |
C7X | C6X | H42B | 108.0° | 109.5° |
C6X | C7X | O8X | 119.3° | 120.0° |
C6X | C7X | O9X | 117.8° | 120.0° |
H42A | C6X | H42B | 106.5° | 109.5° |
O8X | C7X | O9X | 122.9° | 120.0° |
C5' | C4' | HC4' | 116.7° | 119.9° |
C4' | C5' | C6' | 118.7° | 119.9° |
C4' | C5' | C1B | 116.0° | 120.1° |
C6' | C5' | C1B | 125.2° | 120.0° |
C5' | C6' | O6' | 119.0° | 120.2° |
C5' | C1B | C2B | 124.7° | 120.2° |
C5' | C1B | C6B | 117.8° | 120.2° |
C2B | C1B | C6B | 117.5° | 119.7° |
C1B | C2B | C3B | 120.0° | 119.7° |
C1B | C2B | O2B | 120.6° | 120.1° |
C1B | C6B | C5B | 121.4° | 120.0° |
C1B | C6B | H6B | 119.3° | 120.0° |
C3B | C2B | O2B | 119.4° | 120.2° |
C2B | C3B | C4B | 120.7° | 120.1° |
C2B | C3B | H3B | 120.7° | 119.9° |
C2B | O2B | CME | 122.0° | 106.8° |
C4B | C3B | H3B | 118.6° | 120.0° |
C3B | C4B | C5B | 120.6° | 120.3° |
C3B | C4B | H4B | 119.1° | 119.9° |
C5B | C4B | H4B | 120.3° | 119.8° |
C4B | C5B | C6B | 119.8° | 120.2° |
C4B | C5B | H5B | 119.4° | 119.9° |
C6B | C5B | H5B | 120.8° | 119.9° |
C5B | C6B | H6B | 119.3° | 120.1° |
O2B | CME | HME1 | 109.4° | 109.5° |
O2B | CME | HME2 | 111.8° | 109.5° |
O2B | CME | HME3 | 108.9° | 109.5° |
HME1 | CME | HME2 | 108.8° | 109.4° |
HME1 | CME | HME3 | 108.8° | 109.5° |
HME2 | CME | HME3 | 109.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 178.5° | 179.9° |
C1 | C2 | C3 | HC2 | 178.5° | 180.0° |
C1 | C2 | C3 | C4 | 1.0° | 0.0° |
C1 | C2 | C3 | HC3 | 179.5° | 180.0° |
C2 | C1 | C6 | C5 | 0.3° | 0.0° |
C2 | C1 | C6 | HC6 | 179.9° | 180.0° |
C2 | C1 | C7 | N1 | 172.2° | 0.1° |
C2 | C1 | C7 | N2 | 7.9° | 180.0° |
C6 | C1 | C2 | C3 | 1.1° | 0.0° |
C6 | C1 | C2 | HC2 | 179.5° | 180.0° |
C1 | C6 | C5 | C4 | 0.6° | 0.0° |
C1 | C6 | C5 | HC6 | 179.8° | 180.0° |
C1 | C6 | C5 | N4 | 179.7° | 179.7° |
C6 | C1 | C7 | N1 | 6.2° | 180.0° |
C6 | C1 | C7 | N2 | 173.6° | 0.0° |
C7 | C1 | C2 | C3 | 179.6° | 180.0° |
C7 | C1 | C2 | HC2 | 1.9° | 0.1° |
C7 | C1 | C6 | C5 | 178.8° | 179.9° |
C7 | C1 | C6 | HC6 | 1.4° | 0.0° |
C1 | C7 | N1 | N2 | 179.9° | 180.0° |
C1 | C7 | N1 | HH11 | 2.9° | 180.0° |
C1 | C7 | N1 | HH12 | 178.3° | 0.1° |
C1 | C7 | N2 | HH21 | 2.5° | 0.0° |
C1 | C7 | N2 | HH22 | 177.9° | 180.0° |
C2 | C3 | C4 | HC3 | 179.5° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | N3 | 178.4° | 180.0° |
HC2 | C2 | C3 | C4 | 179.5° | 180.0° |
HC2 | C2 | C3 | HC3 | 1.0° | 0.0° |
C3 | C4 | C5 | N3 | 178.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.7° | 0.0° |
C3 | C4 | C5 | N4 | 179.5° | 179.7° |
C3 | C4 | N3 | C8 | 179.5° | 180.0° |
C3 | C4 | N3 | HN3 | 0.2° | 0.0° |
HC3 | C3 | C4 | C5 | 179.6° | 180.0° |
HC3 | C3 | C4 | N3 | 1.1° | 0.0° |
C4 | C5 | C6 | N4 | 179.7° | 179.7° |
C4 | C5 | C6 | HC6 | 179.3° | 180.0° |
C5 | C4 | N3 | C8 | 0.8° | 0.0° |
C5 | C4 | N3 | HN3 | 178.5° | 180.0° |
C4 | C5 | N4 | C8 | 0.3° | 0.4° |
N3 | C4 | C5 | C6 | 179.5° | 180.0° |
N3 | C4 | C5 | N4 | 0.7° | 0.3° |
C4 | N3 | C8 | HN3 | 179.3° | 179.9° |
C4 | N3 | C8 | N4 | 0.7° | 0.2° |
C4 | N3 | C8 | C1' | 178.4° | 180.0° |
C6 | C5 | N4 | C8 | 179.9° | 179.9° |
N4 | C5 | C6 | HC6 | 0.5° | 0.4° |
C5 | N4 | C8 | N3 | 0.2° | 0.4° |
C5 | N4 | C8 | C1' | 178.9° | 179.8° |
C7 | N1 | HH11 | HH12 | 175.9° | 179.9° |
N1 | C7 | N2 | HH21 | 177.4° | 180.0° |
N1 | C7 | N2 | HH22 | 1.9° | 0.0° |
N2 | C7 | N1 | HH11 | 176.9° | 0.1° |
N2 | C7 | N1 | HH12 | 1.6° | 180.0° |
C7 | N2 | HH21 | HH22 | 175.8° | 180.0° |
N3 | C8 | N4 | C1' | 179.1° | 179.8° |
N3 | C8 | C1' | C2' | 176.2° | 140.3° |
N3 | C8 | C1' | C6' | 3.1° | 39.5° |
HN3 | N3 | C8 | N4 | 178.6° | 179.7° |
HN3 | N3 | C8 | C1' | 2.2° | 0.1° |
N4 | C8 | C1' | C2' | 2.9° | 40.0° |
N4 | C8 | C1' | C6' | 177.8° | 140.3° |
C8 | C1' | C2' | C6' | 179.4° | 179.7° |
C8 | C1' | C2' | C3' | 179.8° | 179.9° |
C8 | C1' | C2' | HC2' | 0.3° | 0.0° |
C8 | C1' | C6' | C5' | 179.1° | 179.7° |
C8 | C1' | C6' | O6' | 3.1° | 0.3° |
C1' | C2' | C3' | HC2' | 179.9° | 179.9° |
C1' | C2' | C3' | CVX | 179.9° | 180.0° |
C1' | C2' | C3' | C4' | 0.5° | 0.1° |
C2' | C1' | C6' | C5' | 0.2° | 0.6° |
C2' | C1' | C6' | O6' | 177.6° | 180.0° |
C6' | C1' | C2' | C3' | 0.5° | 0.3° |
C6' | C1' | C2' | HC2' | 179.6° | 179.7° |
C1' | C6' | C5' | C4' | 0.9° | 0.6° |
C1' | C6' | C5' | O6' | 177.8° | 179.4° |
C1' | C6' | C5' | C1B | 173.9° | 179.7° |
C2' | C3' | CVX | C4' | 179.6° | 180.0° |
C2' | C3' | CVX | CWX | 73.0° | 60.0° |
C2' | C3' | CVX | C6X | 162.8° | 60.0° |
C2' | C3' | CVX | H31B | 41.9° | 180.0° |
C2' | C3' | C4' | C5' | 0.2° | 0.0° |
C2' | C3' | C4' | HC4' | 179.1° | 180.0° |
HC2' | C2' | C3' | CVX | 0.0° | 0.0° |
HC2' | C2' | C3' | C4' | 179.6° | 180.0° |
C3' | CVX | CWX | C6X | 124.5° | 120.0° |
C3' | CVX | CWX | H31B | 114.5° | 120.0° |
C3' | CVX | C6X | H31B | 120.5° | 120.0° |
C3' | CVX | CWX | OXX | 92.9° | 0.0° |
C3' | CVX | CWX | OYX | 86.2° | 180.0° |
C3' | CVX | C6X | C7X | 127.6° | 175.0° |
C3' | CVX | C6X | H42A | 8.2° | 55.0° |
C3' | CVX | C6X | H42B | 109.8° | 65.0° |
CVX | C3' | C4' | C5' | 179.4° | 180.0° |
CVX | C3' | C4' | HC4' | 1.3° | 0.1° |
C4' | C3' | CVX | CWX | 107.3° | 120.0° |
C4' | C3' | CVX | C6X | 16.8° | 120.0° |
C4' | C3' | CVX | H31B | 137.7° | 0.0° |
C3' | C4' | C5' | HC4' | 179.3° | 179.9° |
C3' | C4' | C5' | C6' | 0.9° | 0.3° |
C3' | C4' | C5' | C1B | 174.4° | 180.0° |
CWX | CVX | C6X | H31B | 120.9° | 120.0° |
CVX | CWX | OXX | OYX | 179.0° | 180.0° |
CWX | CVX | C6X | C7X | 113.8° | 65.0° |
CWX | CVX | C6X | H42A | 126.8° | 175.0° |
CWX | CVX | C6X | H42B | 8.7° | 55.0° |
C6X | CVX | CWX | OXX | 142.6° | 120.0° |
C6X | CVX | CWX | OYX | 38.3° | 60.0° |
CVX | C6X | C7X | H42A | 123.1° | 120.0° |
CVX | C6X | C7X | H42B | 123.7° | 120.0° |
CVX | C6X | H42A | H42B | 120.3° | 120.0° |
CVX | C6X | C7X | O8X | 42.7° | 0.0° |
CVX | C6X | C7X | O9X | 137.5° | 180.0° |
H31B | CVX | CWX | OXX | 21.5° | 120.0° |
H31B | CVX | CWX | OYX | 159.4° | 60.0° |
H31B | CVX | C6X | C7X | 7.2° | 55.0° |
H31B | CVX | C6X | H42A | 112.3° | 65.0° |
H31B | CVX | C6X | H42B | 129.7° | 175.0° |
C7X | C6X | H42A | H42B | 114.3° | 120.0° |
C6X | C7X | O8X | O9X | 179.8° | 179.9° |
H42A | C6X | C7X | O8X | 165.7° | 120.0° |
H42A | C6X | C7X | O9X | 14.5° | 60.1° |
H42B | C6X | C7X | O8X | 81.1° | 120.0° |
H42B | C6X | C7X | O9X | 98.7° | 60.0° |
C4' | C5' | C6' | C1B | 174.8° | 179.7° |
C4' | C5' | C6' | O6' | 176.9° | 180.0° |
C4' | C5' | C1B | C2B | 66.2° | 115.4° |
C4' | C5' | C1B | C6B | 112.8° | 65.0° |
HC4' | C4' | C5' | C6' | 178.4° | 179.8° |
HC4' | C4' | C5' | C1B | 6.3° | 0.1° |
C6' | C5' | C1B | C2B | 118.9° | 64.2° |
C6' | C5' | C1B | C6B | 62.1° | 115.3° |
C1B | C5' | C6' | O6' | 8.3° | 0.3° |
C5' | C1B | C2B | C6B | 179.0° | 179.6° |
C5' | C1B | C2B | C3B | 179.0° | 180.0° |
C5' | C1B | C2B | O2B | 0.7° | 0.3° |
C5' | C1B | C6B | C5B | 179.3° | 180.0° |
C5' | C1B | C6B | H6B | 1.3° | 0.2° |
C1B | C2B | C3B | O2B | 179.7° | 179.7° |
C1B | C2B | C3B | C4B | 0.2° | 0.2° |
C1B | C2B | C3B | H3B | 179.9° | 179.8° |
C2B | C1B | C6B | C5B | 0.2° | 0.4° |
C2B | C1B | C6B | H6B | 179.6° | 179.8° |
C1B | C2B | O2B | CME | 157.9° | 179.7° |
C6B | C1B | C2B | C3B | 0.0° | 0.5° |
C6B | C1B | C2B | O2B | 179.7° | 179.8° |
C1B | C6B | C5B | C4B | 0.2° | 0.2° |
C1B | C6B | C5B | H6B | 179.4° | 179.8° |
C1B | C6B | C5B | H5B | 179.8° | 179.8° |
C2B | C3B | C4B | H3B | 179.7° | 180.0° |
C2B | C3B | C4B | C5B | 0.3° | 0.0° |
C2B | C3B | C4B | H4B | 179.9° | 179.9° |
C3B | C2B | O2B | CME | 22.4° | 0.0° |
O2B | C2B | C3B | C4B | 179.9° | 179.9° |
O2B | C2B | C3B | H3B | 0.4° | 0.1° |
C2B | O2B | CME | HME1 | 140.8° | 180.0° |
C2B | O2B | CME | HME2 | 20.2° | 60.0° |
C2B | O2B | CME | HME3 | 100.4° | 60.0° |
C3B | C4B | C5B | H4B | 179.8° | 179.9° |
C3B | C4B | C5B | C6B | 0.1° | 0.1° |
C3B | C4B | C5B | H5B | 179.9° | 179.9° |
H3B | C3B | C4B | C5B | 180.0° | 179.9° |
H3B | C3B | C4B | H4B | 0.2° | 0.1° |
C4B | C5B | C6B | H5B | 180.0° | 180.0° |
C4B | C5B | C6B | H6B | 179.6° | 180.0° |
H4B | C4B | C5B | C6B | 179.9° | 180.0° |
H4B | C4B | C5B | H5B | 0.1° | 0.1° |
H5B | C5B | C6B | H6B | 0.4° | 0.0° |
O2B | CME | HME1 | HME2 | 122.4° | 120.0° |
O2B | CME | HME1 | HME3 | 118.9° | 120.0° |
O2B | CME | HME2 | HME3 | 120.5° | 120.0° |
HME1 | CME | HME2 | HME3 | 118.5° | 120.0° |