CK5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O7B | C3B | sing | 1.36Å | 1.36Å | |
O7B | H7B | sing | 0.97Å | 0.95Å | |
C3B | C2B | doub | 1.39Å | 1.42Å | Aromatic |
C3B | C4B | sing | 1.39Å | 1.41Å | Aromatic |
C2B | C1B | sing | 1.39Å | 1.44Å | Aromatic |
C2B | H2B | sing | 1.08Å | 1.10Å | |
C1B | C6B | doub | 1.39Å | 1.41Å | Aromatic |
C1B | N7 | sing | 1.40Å | 1.47Å | |
C6B | C5B | sing | 1.38Å | 1.42Å | Aromatic |
C6B | H6B | sing | 1.08Å | 1.10Å | |
C5B | C4B | doub | 1.38Å | 1.42Å | Aromatic |
C5B | H5B | sing | 1.08Å | 1.10Å | |
C4B | H4B | sing | 1.08Å | 1.10Å | |
N7 | C2 | sing | 1.39Å | 1.42Å | |
N7 | HN7 | sing | 0.97Å | 1.02Å | |
C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
C4 | C5A | sing | 1.48Å | 1.43Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C5A | C1A | doub | 1.37Å | 1.41Å | Aromatic |
C5A | S4A | sing | 1.79Å | 1.74Å | Aromatic |
C1A | C6A | sing | 1.51Å | 1.53Å | |
C1A | N2A | sing | 1.31Å | 1.39Å | Aromatic |
C6A | H6A1 | sing | 1.09Å | 1.11Å | |
C6A | H6A2 | sing | 1.09Å | 1.11Å | |
C6A | H6A3 | sing | 1.09Å | 1.12Å | |
S4A | C3A | sing | 1.74Å | 1.66Å | Aromatic |
C3A | N2A | doub | 1.32Å | 1.32Å | Aromatic |
C3A | C7A | sing | 1.51Å | 1.50Å | |
C7A | H7A1 | sing | 1.09Å | 1.11Å | |
C7A | H7A2 | sing | 1.09Å | 1.11Å | |
C7A | H7A3 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3B | O7B | H7B | 122.4° | 106.8° |
O7B | C3B | C2B | 122.4° | 120.0° |
O7B | C3B | C4B | 118.2° | 120.0° |
C2B | C3B | C4B | 119.4° | 120.0° |
C3B | C2B | C1B | 120.9° | 119.9° |
C3B | C2B | H2B | 118.8° | 120.1° |
C3B | C4B | C5B | 120.7° | 120.1° |
C3B | C4B | H4B | 119.4° | 120.0° |
C1B | C2B | H2B | 120.4° | 120.1° |
C2B | C1B | C6B | 118.0° | 119.9° |
C2B | C1B | N7 | 126.8° | 120.0° |
C6B | C1B | N7 | 115.2° | 120.0° |
C1B | C6B | C5B | 121.4° | 120.0° |
C1B | C6B | H6B | 119.2° | 120.1° |
C1B | N7 | C2 | 129.6° | 120.0° |
C1B | N7 | HN7 | 105.2° | 120.0° |
C5B | C6B | H6B | 119.4° | 119.9° |
C6B | C5B | C4B | 119.7° | 120.1° |
C6B | C5B | H5B | 120.2° | 119.9° |
C4B | C5B | H5B | 120.1° | 119.9° |
C5B | C4B | H4B | 119.9° | 119.9° |
C2 | N7 | HN7 | 105.2° | 120.0° |
N7 | C2 | N1 | 113.2° | 119.1° |
N7 | C2 | N3 | 122.9° | 119.1° |
N1 | C2 | N3 | 123.8° | 121.8° |
C2 | N1 | C6 | 119.6° | 121.0° |
C2 | N3 | C4 | 120.1° | 120.5° |
N1 | C6 | C5 | 120.5° | 119.3° |
N1 | C6 | H6 | 117.3° | 120.3° |
C5 | C6 | H6 | 122.2° | 120.4° |
C6 | C5 | C4 | 116.3° | 118.4° |
C6 | C5 | H5 | 121.3° | 120.8° |
N3 | C4 | C5 | 119.6° | 118.9° |
N3 | C4 | C5A | 117.1° | 120.6° |
C5 | C4 | C5A | 123.2° | 120.5° |
C4 | C5 | H5 | 122.4° | 120.8° |
C4 | C5A | C1A | 137.4° | 129.7° |
C4 | C5A | S4A | 115.4° | 129.8° |
C1A | C5A | S4A | 107.2° | 100.5° |
C5A | C1A | C6A | 129.6° | 120.9° |
C5A | C1A | N2A | 113.8° | 118.1° |
C5A | S4A | C3A | 92.7° | 97.5° |
C6A | C1A | N2A | 116.6° | 121.0° |
C1A | C6A | H6A1 | 105.2° | 109.4° |
C1A | C6A | H6A2 | 129.6° | 109.4° |
C1A | C6A | H6A3 | 105.2° | 109.5° |
C1A | N2A | C3A | 112.0° | 121.6° |
H6A1 | C6A | H6A2 | 105.2° | 109.5° |
H6A1 | C6A | H6A3 | 104.0° | 109.5° |
H6A2 | C6A | H6A3 | 105.2° | 109.5° |
S4A | C3A | N2A | 114.4° | 102.3° |
S4A | C3A | C7A | 119.4° | 128.9° |
N2A | C3A | C7A | 126.2° | 128.8° |
C3A | C7A | H7A1 | 108.6° | 109.5° |
C3A | C7A | H7A2 | 119.4° | 109.4° |
C3A | C7A | H7A3 | 108.7° | 109.5° |
H7A1 | C7A | H7A2 | 108.7° | 109.5° |
H7A1 | C7A | H7A3 | 101.4° | 109.5° |
H7A2 | C7A | H7A3 | 108.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O7B | C3B | C2B | C4B | 179.7° | 179.7° |
O7B | C3B | C2B | C1B | 179.6° | 179.7° |
O7B | C3B | C2B | H2B | 0.4° | 0.2° |
O7B | C3B | C4B | C5B | 179.6° | 180.0° |
O7B | C3B | C4B | H4B | 0.4° | 0.1° |
H7B | O7B | C3B | C2B | 180.0° | 89.8° |
H7B | O7B | C3B | C4B | 0.3° | 89.9° |
C3B | C2B | C1B | H2B | 180.0° | 179.5° |
C3B | C2B | C1B | C6B | 0.1° | 0.5° |
C3B | C2B | C1B | N7 | 179.9° | 179.8° |
C2B | C3B | C4B | C5B | 0.0° | 0.3° |
C2B | C3B | C4B | H4B | 180.0° | 179.8° |
C4B | C3B | C2B | C1B | 0.1° | 0.6° |
C4B | C3B | C2B | H2B | 179.9° | 179.9° |
C3B | C4B | C5B | C6B | 0.2° | 0.0° |
C3B | C4B | C5B | H4B | 180.0° | 179.9° |
C3B | C4B | C5B | H5B | 179.8° | 180.0° |
C2B | C1B | C6B | N7 | 180.0° | 179.7° |
C2B | C1B | C6B | C5B | 0.3° | 0.3° |
C2B | C1B | C6B | H6B | 179.7° | 179.8° |
C2B | C1B | N7 | C2 | 0.9° | 33.9° |
C2B | C1B | N7 | HN7 | 124.4° | 146.2° |
H2B | C2B | C1B | C6B | 179.9° | 179.9° |
H2B | C2B | C1B | N7 | 0.1° | 0.3° |
C1B | C6B | C5B | H6B | 180.0° | 180.0° |
C1B | C6B | C5B | C4B | 0.4° | 0.0° |
C1B | C6B | C5B | H5B | 179.6° | 180.0° |
C6B | C1B | N7 | C2 | 179.1° | 146.4° |
C6B | C1B | N7 | HN7 | 55.6° | 33.5° |
N7 | C1B | C6B | C5B | 179.7° | 180.0° |
N7 | C1B | C6B | H6B | 0.3° | 0.1° |
C1B | N7 | C2 | HN7 | 125.3° | 179.9° |
C1B | N7 | C2 | N1 | 164.6° | 5.4° |
C1B | N7 | C2 | N3 | 14.3° | 174.8° |
C6B | C5B | C4B | H5B | 180.0° | 180.0° |
C6B | C5B | C4B | H4B | 179.8° | 179.9° |
H6B | C6B | C5B | C4B | 179.7° | 180.0° |
H6B | C6B | C5B | H5B | 0.4° | 0.0° |
H5B | C5B | C4B | H4B | 0.2° | 0.1° |
N7 | C2 | N1 | N3 | 178.9° | 179.8° |
N7 | C2 | N1 | C6 | 179.1° | 180.0° |
N7 | C2 | N3 | C4 | 178.9° | 179.7° |
HN7 | N7 | C2 | N1 | 70.1° | 174.4° |
HN7 | N7 | C2 | N3 | 111.0° | 5.4° |
C2 | N1 | C6 | C5 | 0.3° | 0.0° |
C2 | N1 | C6 | H6 | 179.7° | 180.0° |
N1 | C2 | N3 | C4 | 0.1° | 0.5° |
N3 | C2 | N1 | C6 | 0.3° | 0.2° |
C2 | N3 | C4 | C5 | 0.0° | 0.5° |
C2 | N3 | C4 | C5A | 178.9° | 179.8° |
N1 | C6 | C5 | H6 | 180.0° | 180.0° |
N1 | C6 | C5 | C4 | 0.1° | 0.0° |
N1 | C6 | C5 | H5 | 179.9° | 179.9° |
C6 | C5 | C4 | N3 | 0.0° | 0.3° |
C6 | C5 | C4 | H5 | 180.0° | 179.9° |
C6 | C5 | C4 | C5A | 178.9° | 180.0° |
H6 | C6 | C5 | C4 | 179.9° | 180.0° |
H6 | C6 | C5 | H5 | 0.1° | 0.0° |
N3 | C4 | C5 | C5A | 178.9° | 179.7° |
N3 | C4 | C5 | H5 | 180.0° | 179.8° |
N3 | C4 | C5A | C1A | 161.9° | 0.2° |
N3 | C4 | C5A | S4A | 18.6° | 179.7° |
C5 | C4 | C5A | C1A | 19.1° | 179.9° |
C5 | C4 | C5A | S4A | 160.3° | 0.0° |
C5A | C4 | C5 | H5 | 1.1° | 0.1° |
C4 | C5A | C1A | S4A | 179.5° | 179.9° |
C4 | C5A | C1A | C6A | 0.4° | 0.1° |
C4 | C5A | C1A | N2A | 179.5° | 179.7° |
C4 | C5A | S4A | C3A | 179.6° | 180.0° |
C5A | C1A | C6A | N2A | 179.8° | 179.7° |
C5A | C1A | C6A | H6A1 | 54.7° | 90.1° |
C5A | C1A | C6A | H6A2 | 180.0° | 150.0° |
C5A | C1A | C6A | H6A3 | 54.8° | 29.9° |
C1A | C5A | S4A | C3A | 0.0° | 0.0° |
C5A | C1A | N2A | C3A | 0.0° | 0.6° |
S4A | C5A | C1A | C6A | 179.8° | 180.0° |
S4A | C5A | C1A | N2A | 0.0° | 0.3° |
C5A | S4A | C3A | N2A | 0.0° | 0.3° |
C5A | S4A | C3A | C7A | 180.0° | 179.9° |
C1A | C6A | H6A1 | H6A2 | 139.3° | 120.0° |
C1A | C6A | H6A1 | H6A3 | 110.3° | 120.0° |
C1A | C6A | H6A2 | H6A3 | 125.2° | 120.0° |
C6A | C1A | N2A | C3A | 179.9° | 179.7° |
N2A | C1A | C6A | H6A1 | 125.5° | 89.7° |
N2A | C1A | C6A | H6A2 | 0.2° | 30.3° |
N2A | C1A | C6A | H6A3 | 125.1° | 150.3° |
C1A | N2A | C3A | S4A | 0.0° | 0.5° |
C1A | N2A | C3A | C7A | 180.0° | 179.7° |
H6A1 | C6A | H6A2 | H6A3 | 109.5° | 120.1° |
S4A | C3A | N2A | C7A | 180.0° | 179.8° |
S4A | C3A | C7A | H7A1 | 54.7° | 179.9° |
S4A | C3A | C7A | H7A2 | 180.0° | 60.1° |
S4A | C3A | C7A | H7A3 | 54.7° | 59.9° |
N2A | C3A | C7A | H7A1 | 125.2° | 0.3° |
N2A | C3A | C7A | H7A2 | 0.0° | 119.7° |
N2A | C3A | C7A | H7A3 | 125.3° | 120.3° |
C3A | C7A | H7A1 | H7A2 | 131.3° | 120.0° |
C3A | C7A | H7A1 | H7A3 | 114.4° | 120.0° |
C3A | C7A | H7A2 | H7A3 | 125.3° | 120.0° |
H7A1 | C7A | H7A2 | H7A3 | 109.5° | 120.0° |