228
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C27 | O31 | sing | 1.36Å | 1.36Å | |
C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
O31 | C30 | sing | 1.44Å | 1.43Å | |
C30 | O29 | sing | 1.44Å | 1.43Å | |
C30 | H301 | sing | 1.10Å | 1.10Å | |
C30 | H302 | sing | 1.10Å | 1.10Å | |
O29 | C26 | sing | 1.36Å | 1.36Å | |
C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
C25 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C24 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
C24 | H24 | sing | 1.09Å | 1.08Å | |
C23 | C22 | sing | 1.51Å | 1.53Å | |
C22 | C21 | sing | 1.53Å | 1.54Å | |
C22 | H221 | sing | 1.10Å | 1.10Å | |
C22 | H222 | sing | 1.10Å | 1.10Å | |
C21 | N20 | sing | 1.45Å | 1.48Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
N20 | C18 | sing | 1.38Å | 1.34Å | |
N20 | HN20 | sing | 1.01Å | 1.00Å | |
C18 | O19 | doub | 1.23Å | 1.23Å | |
C18 | C17 | sing | 1.50Å | 1.54Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C17 | N13 | sing | 1.46Å | 1.49Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C16 | C15 | sing | 1.52Å | 1.52Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.10Å | 1.10Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.10Å | 1.10Å | |
C14 | N13 | sing | 1.46Å | 1.48Å | |
C14 | H141 | sing | 1.10Å | 1.10Å | |
C14 | H142 | sing | 1.10Å | 1.10Å | |
N13 | C1 | sing | 1.38Å | 1.35Å | |
C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C1 | N1 | doub | 1.38Å | 1.35Å | Aromatic |
N1 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C5 | C12 | sing | 1.49Å | 1.53Å | |
C5 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
C12 | H121 | sing | 1.10Å | 1.10Å | |
C12 | H122 | sing | 1.10Å | 1.10Å | |
C12 | H123 | sing | 1.10Å | 1.10Å | |
N4 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
C3 | N7 | sing | 1.39Å | 1.33Å | Aromatic |
N7 | C8 | sing | 1.37Å | 1.33Å | Aromatic |
N7 | C11 | sing | 1.37Å | 1.33Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.33Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | NFE | sing | 1.37Å | 1.34Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
NFE | C11 | doub | 1.31Å | 1.32Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | C28 | C27 | 120.4° | 117.0° |
C23 | C28 | H28 | 119.8° | 121.9° |
C28 | C23 | C24 | 119.8° | 121.8° |
C28 | C23 | C22 | 120.1° | 119.1° |
C27 | C28 | H28 | 119.8° | 121.1° |
C28 | C27 | O31 | 131.1° | 125.9° |
C28 | C27 | C26 | 119.8° | 121.8° |
O31 | C27 | C26 | 109.1° | 112.3° |
C27 | O31 | C30 | 106.3° | 101.0° |
C27 | C26 | O29 | 109.2° | 112.3° |
C27 | C26 | C25 | 119.8° | 121.7° |
O31 | C30 | O29 | 106.4° | 113.3° |
O31 | C30 | H301 | 110.5° | 108.7° |
O31 | C30 | H302 | 111.2° | 108.7° |
O29 | C30 | H301 | 110.5° | 108.6° |
O29 | C30 | H302 | 111.1° | 108.6° |
C30 | O29 | C26 | 106.2° | 101.0° |
H301 | C30 | H302 | 107.1° | 108.8° |
O29 | C26 | C25 | 131.0° | 125.9° |
C26 | C25 | C24 | 120.3° | 117.6° |
C26 | C25 | H25 | 119.8° | 121.5° |
C24 | C25 | H25 | 119.9° | 120.8° |
C25 | C24 | C23 | 120.0° | 120.0° |
C25 | C24 | H24 | 120.0° | 119.3° |
C23 | C24 | H24 | 120.0° | 120.7° |
C24 | C23 | C22 | 120.0° | 119.1° |
C23 | C22 | C21 | 112.4° | 112.9° |
C23 | C22 | H221 | 108.5° | 108.6° |
C23 | C22 | H222 | 107.9° | 109.8° |
C21 | C22 | H221 | 108.5° | 109.3° |
C21 | C22 | H222 | 107.9° | 110.1° |
C22 | C21 | N20 | 110.8° | 112.6° |
C22 | C21 | H211 | 109.0° | 109.9° |
C22 | C21 | H212 | 108.8° | 111.6° |
H221 | C22 | H222 | 111.8° | 105.9° |
N20 | C21 | H211 | 109.1° | 106.8° |
N20 | C21 | H212 | 108.8° | 107.6° |
C21 | N20 | C18 | 122.0° | 123.1° |
C21 | N20 | HN20 | 119.0° | 118.4° |
H211 | C21 | H212 | 110.5° | 108.2° |
C18 | N20 | HN20 | 119.0° | 118.5° |
N20 | C18 | O19 | 124.2° | 126.5° |
N20 | C18 | C17 | 115.5° | 114.0° |
O19 | C18 | C17 | 120.3° | 119.5° |
C18 | C17 | C16 | 108.6° | 110.3° |
C18 | C17 | N13 | 112.8° | 109.8° |
C18 | C17 | H17 | 106.1° | 108.9° |
C16 | C17 | N13 | 103.5° | 104.1° |
C16 | C17 | H17 | 115.0° | 111.3° |
C17 | C16 | C15 | 101.7° | 103.6° |
C17 | C16 | H161 | 112.2° | 113.7° |
C17 | C16 | H162 | 113.8° | 109.7° |
N13 | C17 | H17 | 110.9° | 112.5° |
C17 | N13 | C14 | 108.9° | 111.6° |
C17 | N13 | C1 | 127.2° | 124.8° |
C15 | C16 | H161 | 112.1° | 112.2° |
C15 | C16 | H162 | 113.8° | 109.4° |
C16 | C15 | C14 | 100.3° | 103.4° |
C16 | C15 | H151 | 112.6° | 112.9° |
C16 | C15 | H152 | 114.5° | 110.1° |
H161 | C16 | H162 | 103.7° | 108.2° |
C14 | C15 | H151 | 112.6° | 112.4° |
C14 | C15 | H152 | 114.6° | 110.0° |
C15 | C14 | N13 | 100.9° | 104.3° |
C15 | C14 | H141 | 112.4° | 110.5° |
C15 | C14 | H142 | 114.2° | 111.3° |
H151 | C15 | H152 | 102.7° | 108.1° |
N13 | C14 | H141 | 112.4° | 109.7° |
N13 | C14 | H142 | 114.2° | 112.0° |
C14 | N13 | C1 | 123.1° | 123.3° |
H141 | C14 | H142 | 103.1° | 109.0° |
N13 | C1 | C6 | 122.7° | 119.3° |
N13 | C1 | N1 | 118.3° | 120.8° |
C6 | C1 | N1 | 119.0° | 119.9° |
C1 | C6 | C5 | 118.3° | 117.6° |
C1 | C6 | H6 | 120.8° | 120.5° |
C1 | N1 | C3 | 121.6° | 116.9° |
N1 | C3 | N4 | 120.4° | 126.9° |
N1 | C3 | N7 | 119.0° | 116.5° |
C5 | C6 | H6 | 120.9° | 122.0° |
C6 | C5 | C12 | 120.6° | 119.5° |
C6 | C5 | N4 | 119.9° | 123.7° |
C12 | C5 | N4 | 119.5° | 116.8° |
C5 | C12 | H121 | 109.5° | 110.3° |
C5 | C12 | H122 | 109.5° | 111.3° |
C5 | C12 | H123 | 109.5° | 111.2° |
C5 | N4 | C3 | 120.7° | 115.0° |
H121 | C12 | H122 | 109.5° | 108.5° |
H121 | C12 | H123 | 109.5° | 108.5° |
H122 | C12 | H123 | 109.5° | 106.8° |
N4 | C3 | N7 | 120.6° | 116.5° |
C3 | N7 | C8 | 126.7° | 126.4° |
C3 | N7 | C11 | 125.2° | 126.3° |
C8 | N7 | C11 | 108.1° | 107.2° |
N7 | C8 | C9 | 107.7° | 105.0° |
N7 | C8 | H8 | 126.1° | 122.8° |
N7 | C11 | NFE | 108.3° | 111.9° |
N7 | C11 | H11 | 125.9° | 122.6° |
C9 | C8 | H8 | 126.2° | 132.2° |
C8 | C9 | NFE | 108.1° | 111.1° |
C8 | C9 | H9 | 126.0° | 127.6° |
NFE | C9 | H9 | 125.9° | 121.3° |
C9 | NFE | C11 | 107.8° | 104.8° |
NFE | C11 | H11 | 125.8° | 125.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C28 | C27 | H28 | 180.0° | 180.0° |
C23 | C28 | C27 | O31 | 178.3° | 180.0° |
C23 | C28 | C27 | C26 | 0.1° | 0.0° |
C28 | C23 | C24 | C25 | 0.3° | 0.1° |
C28 | C23 | C24 | C22 | 177.5° | 179.9° |
C28 | C23 | C24 | H24 | 179.7° | 180.0° |
C28 | C23 | C22 | C21 | 107.6° | 90.1° |
C28 | C23 | C22 | H221 | 132.4° | 31.3° |
C28 | C23 | C22 | H222 | 11.2° | 146.7° |
C28 | C27 | O31 | C26 | 178.5° | 180.0° |
C28 | C27 | O31 | C30 | 169.7° | 180.0° |
C28 | C27 | C26 | O29 | 179.2° | 180.0° |
C28 | C27 | C26 | C25 | 0.3° | 0.1° |
C27 | C28 | C23 | C24 | 0.2° | 0.1° |
C27 | C28 | C23 | C22 | 177.3° | 180.0° |
H28 | C28 | C27 | O31 | 1.7° | 0.0° |
H28 | C28 | C27 | C26 | 179.9° | 180.0° |
H28 | C28 | C23 | C24 | 179.8° | 179.9° |
H28 | C28 | C23 | C22 | 2.7° | 0.0° |
C27 | O31 | C30 | O29 | 16.7° | 0.0° |
C27 | O31 | C30 | H301 | 103.3° | 120.8° |
C27 | O31 | C30 | H302 | 137.8° | 120.9° |
O31 | C27 | C26 | O29 | 2.1° | 0.1° |
O31 | C27 | C26 | C25 | 178.4° | 180.0° |
C26 | C27 | O31 | C30 | 11.7° | 0.0° |
C27 | C26 | O29 | C30 | 8.4° | 0.1° |
C27 | C26 | O29 | C25 | 179.4° | 179.9° |
C27 | C26 | C25 | C24 | 0.3° | 0.1° |
C27 | C26 | C25 | H25 | 179.7° | 179.9° |
O31 | C30 | O29 | H301 | 120.0° | 120.9° |
O31 | C30 | O29 | H302 | 121.2° | 121.0° |
O31 | C30 | H301 | H302 | 121.3° | 118.2° |
O31 | C30 | O29 | C26 | 15.4° | 0.1° |
O29 | C30 | H301 | H302 | 121.2° | 118.1° |
C30 | O29 | C26 | C25 | 170.9° | 179.9° |
H301 | C30 | O29 | C26 | 104.6° | 120.8° |
H302 | C30 | O29 | C26 | 136.6° | 121.0° |
O29 | C26 | C25 | C24 | 179.1° | 180.0° |
O29 | C26 | C25 | H25 | 0.9° | 0.1° |
C26 | C25 | C24 | H25 | 180.0° | 179.9° |
C26 | C25 | C24 | C23 | 0.0° | 0.1° |
C26 | C25 | C24 | H24 | 179.9° | 180.0° |
C25 | C24 | C23 | H24 | 180.0° | 179.9° |
C25 | C24 | C23 | C22 | 177.2° | 180.0° |
H25 | C25 | C24 | C23 | 180.0° | 179.9° |
H25 | C25 | C24 | H24 | 0.1° | 0.1° |
C24 | C23 | C22 | C21 | 74.9° | 90.0° |
C24 | C23 | C22 | H221 | 45.1° | 148.6° |
C24 | C23 | C22 | H222 | 166.3° | 33.3° |
H24 | C24 | C23 | C22 | 2.8° | 0.1° |
C23 | C22 | C21 | H221 | 120.0° | 120.9° |
C23 | C22 | C21 | H222 | 118.8° | 123.1° |
C23 | C22 | H221 | H222 | 118.8° | 117.8° |
C23 | C22 | C21 | N20 | 68.4° | 178.9° |
C23 | C22 | C21 | H211 | 171.6° | 60.0° |
C23 | C22 | C21 | H212 | 51.0° | 60.0° |
C21 | C22 | H221 | H222 | 118.8° | 118.6° |
C22 | C21 | N20 | H211 | 120.0° | 120.6° |
C22 | C21 | N20 | H212 | 119.5° | 123.4° |
C22 | C21 | H211 | H212 | 119.5° | 122.1° |
C22 | C21 | N20 | C18 | 102.4° | 90.0° |
C22 | C21 | N20 | HN20 | 77.6° | 90.0° |
H221 | C22 | C21 | N20 | 171.6° | 57.9° |
H221 | C22 | C21 | H211 | 51.6° | 60.9° |
H221 | C22 | C21 | H212 | 69.0° | 179.1° |
H222 | C22 | C21 | N20 | 50.3° | 58.1° |
H222 | C22 | C21 | H211 | 69.7° | 176.9° |
H222 | C22 | C21 | H212 | 169.8° | 63.1° |
N20 | C21 | H211 | H212 | 119.5° | 115.6° |
C21 | N20 | C18 | HN20 | 180.0° | 180.0° |
C21 | N20 | C18 | O19 | 0.6° | 0.1° |
C21 | N20 | C18 | C17 | 179.7° | 179.9° |
H211 | C21 | N20 | C18 | 17.6° | 149.3° |
H211 | C21 | N20 | HN20 | 162.4° | 30.7° |
H212 | C21 | N20 | C18 | 138.1° | 33.4° |
H212 | C21 | N20 | HN20 | 41.9° | 146.6° |
N20 | C18 | O19 | C17 | 179.7° | 179.8° |
N20 | C18 | C17 | C16 | 87.0° | 92.5° |
N20 | C18 | C17 | N13 | 27.2° | 153.4° |
N20 | C18 | C17 | H17 | 148.9° | 29.8° |
HN20 | N20 | C18 | O19 | 179.4° | 179.9° |
HN20 | N20 | C18 | C17 | 0.3° | 0.1° |
O19 | C18 | C17 | C16 | 93.3° | 87.6° |
O19 | C18 | C17 | N13 | 152.5° | 26.4° |
O19 | C18 | C17 | H17 | 30.8° | 150.0° |
C18 | C17 | C16 | N13 | 120.2° | 117.7° |
C18 | C17 | C16 | H17 | 118.7° | 120.9° |
C18 | C17 | N13 | H17 | 118.9° | 121.4° |
C18 | C17 | C16 | C15 | 149.7° | 88.4° |
C18 | C17 | C16 | H161 | 90.3° | 33.6° |
C18 | C17 | C16 | H162 | 26.9° | 154.9° |
C18 | C17 | N13 | C14 | 117.7° | 107.1° |
C18 | C17 | N13 | C1 | 72.2° | 79.9° |
C16 | C17 | N13 | H17 | 123.9° | 120.6° |
C17 | C16 | C15 | H161 | 120.0° | 123.0° |
C17 | C16 | C15 | H162 | 122.8° | 116.9° |
C17 | C16 | H161 | H162 | 123.1° | 122.1° |
C17 | C16 | C15 | C14 | 47.1° | 36.5° |
C17 | C16 | C15 | H151 | 72.9° | 158.2° |
C17 | C16 | C15 | H152 | 170.3° | 80.9° |
C16 | C17 | N13 | C14 | 0.4° | 10.9° |
C16 | C17 | N13 | C1 | 170.6° | 162.1° |
N13 | C17 | C16 | C15 | 29.5° | 29.3° |
N13 | C17 | C16 | H161 | 149.5° | 151.3° |
N13 | C17 | C16 | H162 | 93.2° | 87.4° |
C17 | N13 | C14 | C15 | 28.6° | 11.9° |
C17 | N13 | C14 | C1 | 170.7° | 173.1° |
C17 | N13 | C14 | H141 | 91.4° | 106.5° |
C17 | N13 | C14 | H142 | 151.6° | 132.3° |
C17 | N13 | C1 | C6 | 0.3° | 172.2° |
C17 | N13 | C1 | N1 | 179.8° | 7.8° |
H17 | C17 | C16 | C15 | 91.7° | 150.7° |
H17 | C17 | C16 | H161 | 28.3° | 87.3° |
H17 | C17 | C16 | H162 | 145.6° | 34.0° |
H17 | C17 | N13 | C14 | 123.5° | 131.5° |
H17 | C17 | N13 | C1 | 46.7° | 41.5° |
C15 | C16 | H161 | H162 | 123.1° | 120.8° |
C16 | C15 | C14 | H151 | 120.0° | 122.0° |
C16 | C15 | C14 | H152 | 123.2° | 117.5° |
C16 | C15 | H151 | H152 | 123.7° | 122.0° |
C16 | C15 | C14 | N13 | 46.4° | 29.8° |
C16 | C15 | C14 | H141 | 73.6° | 88.0° |
C16 | C15 | C14 | H142 | 169.4° | 150.7° |
H161 | C16 | C15 | C14 | 167.1° | 159.5° |
H161 | C16 | C15 | H151 | 47.1° | 78.8° |
H161 | C16 | C15 | H152 | 69.7° | 42.0° |
H162 | C16 | C15 | C14 | 75.7° | 80.4° |
H162 | C16 | C15 | H151 | 164.3° | 41.3° |
H162 | C16 | C15 | H152 | 47.5° | 162.2° |
C14 | C15 | H151 | H152 | 123.7° | 121.6° |
C15 | C14 | N13 | H141 | 120.0° | 118.4° |
C15 | C14 | N13 | H142 | 123.0° | 120.4° |
C15 | C14 | H141 | H142 | 123.5° | 122.6° |
C15 | C14 | N13 | C1 | 142.0° | 175.0° |
H151 | C15 | C14 | N13 | 73.6° | 151.9° |
H151 | C15 | C14 | H141 | 166.4° | 34.0° |
H151 | C15 | C14 | H142 | 49.4° | 87.3° |
H152 | C15 | C14 | N13 | 169.6° | 87.7° |
H152 | C15 | C14 | H141 | 49.6° | 154.5° |
H152 | C15 | C14 | H142 | 67.4° | 33.2° |
N13 | C14 | H141 | H142 | 123.5° | 122.9° |
C14 | N13 | C1 | C6 | 168.6° | 0.0° |
C14 | N13 | C1 | N1 | 11.0° | 180.0° |
H141 | C14 | N13 | C1 | 98.0° | 66.6° |
H142 | C14 | N13 | C1 | 19.0° | 54.6° |
N13 | C1 | C6 | N1 | 179.5° | 180.0° |
N13 | C1 | N1 | C3 | 179.4° | 180.0° |
N13 | C1 | C6 | C5 | 179.5° | 180.0° |
N13 | C1 | C6 | H6 | 0.5° | 0.1° |
C6 | C1 | N1 | C3 | 0.1° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C1 | C6 | C5 | C12 | 178.5° | 179.9° |
C1 | C6 | C5 | N4 | 0.2° | 0.0° |
N1 | C1 | C6 | C5 | 0.0° | 0.0° |
N1 | C1 | C6 | H6 | 180.0° | 179.9° |
C1 | N1 | C3 | N4 | 0.1° | 0.0° |
C1 | N1 | C3 | N7 | 177.4° | 180.0° |
N1 | C3 | N4 | C5 | 0.1° | 0.0° |
N1 | C3 | N4 | N7 | 177.2° | 180.0° |
N1 | C3 | N7 | C8 | 178.6° | 0.0° |
N1 | C3 | N7 | C11 | 0.8° | 179.9° |
C6 | C5 | C12 | N4 | 178.7° | 180.0° |
C6 | C5 | C12 | H121 | 175.2° | 146.7° |
C6 | C5 | C12 | H122 | 55.2° | 26.2° |
C6 | C5 | C12 | H123 | 64.7° | 92.8° |
C6 | C5 | N4 | C3 | 0.3° | 0.1° |
H6 | C6 | C5 | C12 | 1.5° | 0.0° |
H6 | C6 | C5 | N4 | 179.8° | 180.0° |
C5 | C12 | H121 | H122 | 120.0° | 122.1° |
C5 | C12 | H121 | H123 | 120.0° | 122.1° |
C5 | C12 | H122 | H123 | 120.0° | 121.6° |
C12 | C5 | N4 | C3 | 178.4° | 179.9° |
N4 | C5 | C12 | H121 | 3.4° | 33.3° |
N4 | C5 | C12 | H122 | 123.4° | 153.8° |
N4 | C5 | C12 | H123 | 116.6° | 87.2° |
C5 | N4 | C3 | N7 | 177.1° | 179.9° |
H121 | C12 | H122 | H123 | 120.0° | 116.9° |
N4 | C3 | N7 | C8 | 4.1° | 180.0° |
N4 | C3 | N7 | C11 | 176.5° | 0.0° |
C3 | N7 | C8 | C11 | 179.5° | 180.0° |
C3 | N7 | C8 | C9 | 179.7° | 180.0° |
C3 | N7 | C8 | H8 | 0.4° | 0.1° |
C3 | N7 | C11 | NFE | 179.9° | 180.0° |
C3 | N7 | C11 | H11 | 0.2° | 0.1° |
N7 | C8 | C9 | H8 | 180.0° | 179.9° |
N7 | C8 | C9 | NFE | 0.1° | 0.0° |
N7 | C8 | C9 | H9 | 180.0° | 180.0° |
C8 | N7 | C11 | NFE | 0.4° | 0.0° |
C8 | N7 | C11 | H11 | 179.7° | 179.9° |
C11 | N7 | C8 | C9 | 0.2° | 0.0° |
C11 | N7 | C8 | H8 | 179.8° | 179.9° |
N7 | C11 | NFE | C9 | 0.4° | 0.0° |
N7 | C11 | NFE | H11 | 180.0° | 179.9° |
C8 | C9 | NFE | H9 | 180.0° | 180.0° |
C8 | C9 | NFE | C11 | 0.3° | 0.0° |
H8 | C8 | C9 | NFE | 179.9° | 179.9° |
H8 | C8 | C9 | H9 | 0.1° | 0.1° |
C9 | NFE | C11 | H11 | 179.6° | 179.9° |
H9 | C9 | NFE | C11 | 179.7° | 180.0° |