QWI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.52Å | |
C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C8 | C15 | sing | 1.53Å | 1.53Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C10 | N11 | sing | 1.47Å | 1.47Å | |
N11 | C70 | sing | 1.47Å | 1.52Å | |
C15 | C70 | sing | 1.53Å | 1.55Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C17 | N1 | sing | 1.47Å | 1.47Å | |
C18 | C70 | sing | 1.53Å | 1.54Å | |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C20 | N1 | sing | 1.47Å | 1.47Å | |
C21 | C70 | sing | 1.53Å | 1.54Å | |
C22 | N23 | sing | 1.33Å | 1.35Å | Aromatic |
C22 | C31 | doub | 1.41Å | 1.43Å | Aromatic |
C22 | N1 | sing | 1.38Å | 1.43Å | |
N23 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
C24 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
N25 | C26 | doub | 1.33Å | 1.35Å | Aromatic |
C26 | N27 | sing | 1.37Å | 1.37Å | Aromatic |
C26 | C31 | sing | 1.40Å | 1.39Å | Aromatic |
N27 | C29 | sing | 1.36Å | 1.35Å | Aromatic |
C29 | N30 | doub | 1.30Å | 1.32Å | Aromatic |
N30 | C31 | sing | 1.35Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
N11 | H11 | sing | 1.01Å | 1.00Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
N27 | H27 | sing | 0.97Å | 1.00Å | |
C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C7 | 119.6° | 120.0° |
C2 | C3 | C4 | 120.3° | 120.0° |
C3 | C2 | H2 | 120.2° | 120.0° |
C2 | C3 | H3 | 119.8° | 120.0° |
C2 | C7 | C6 | 120.2° | 120.0° |
C7 | C2 | H2 | 120.2° | 120.0° |
C2 | C7 | H7 | 119.9° | 120.0° |
C3 | C4 | C5 | 120.8° | 120.0° |
C4 | C3 | H3 | 119.9° | 120.1° |
C3 | C4 | H4 | 119.6° | 120.0° |
C4 | C5 | C6 | 118.3° | 120.0° |
C4 | C5 | C8 | 121.4° | 120.0° |
C5 | C4 | H4 | 119.6° | 120.0° |
C6 | C5 | C8 | 120.3° | 120.0° |
C5 | C6 | C7 | 120.8° | 120.0° |
C5 | C6 | H6 | 119.6° | 120.0° |
C5 | C8 | C9 | 114.6° | 109.5° |
C5 | C8 | C15 | 111.5° | 109.5° |
C5 | C8 | H8 | 106.4° | 109.5° |
C6 | C7 | H7 | 119.9° | 120.0° |
C7 | C6 | H6 | 119.6° | 120.0° |
C9 | C8 | C15 | 111.2° | 109.2° |
C8 | C9 | C10 | 111.0° | 109.3° |
C9 | C8 | H8 | 106.2° | 109.5° |
C8 | C9 | H91C | 109.1° | 109.5° |
C8 | C9 | H92C | 109.1° | 109.5° |
C8 | C15 | C70 | 115.0° | 109.3° |
C15 | C8 | H8 | 106.2° | 109.6° |
C8 | C15 | H151 | 108.1° | 109.5° |
C8 | C15 | H152 | 108.1° | 109.5° |
C9 | C10 | N11 | 112.3° | 109.5° |
C10 | C9 | H91C | 109.1° | 109.6° |
C10 | C9 | H92C | 109.1° | 109.5° |
C9 | C10 | H101 | 108.7° | 109.4° |
C9 | C10 | H102 | 108.7° | 109.5° |
C10 | N11 | C70 | 113.9° | 111.2° |
N11 | C10 | H101 | 108.8° | 109.5° |
N11 | C10 | H102 | 108.8° | 109.4° |
C10 | N11 | H11 | 108.3° | 111.0° |
N11 | C70 | C15 | 108.3° | 109.6° |
N11 | C70 | C18 | 107.3° | 109.5° |
N11 | C70 | C21 | 113.1° | 109.5° |
C70 | N11 | H11 | 108.3° | 111.0° |
C15 | C70 | C18 | 104.3° | 109.5° |
C15 | C70 | C21 | 112.1° | 109.5° |
C70 | C15 | H151 | 108.1° | 109.5° |
C70 | C15 | H152 | 108.0° | 109.5° |
C18 | C17 | N1 | 115.7° | 109.5° |
C17 | C18 | C70 | 110.8° | 109.3° |
C18 | C17 | H171 | 107.9° | 109.5° |
C18 | C17 | H172 | 107.9° | 109.4° |
C17 | C18 | H181 | 109.1° | 109.5° |
C17 | C18 | H182 | 109.1° | 109.5° |
C17 | N1 | C20 | 114.4° | 111.2° |
C17 | N1 | C22 | 121.8° | 110.9° |
N1 | C17 | H171 | 107.9° | 109.5° |
N1 | C17 | H172 | 107.9° | 109.5° |
C18 | C70 | C21 | 111.3° | 109.2° |
C70 | C18 | H181 | 109.1° | 109.5° |
C70 | C18 | H182 | 109.1° | 109.5° |
C21 | C20 | N1 | 113.5° | 109.5° |
C20 | C21 | C70 | 115.4° | 109.3° |
C21 | C20 | H201 | 108.5° | 109.5° |
C21 | C20 | H202 | 108.5° | 109.5° |
C20 | C21 | H211 | 108.0° | 109.5° |
C20 | C21 | H212 | 108.0° | 109.5° |
C20 | N1 | C22 | 122.8° | 111.0° |
N1 | C20 | H201 | 108.5° | 109.4° |
N1 | C20 | H202 | 108.5° | 109.4° |
C70 | C21 | H211 | 107.9° | 109.5° |
C70 | C21 | H212 | 108.0° | 109.5° |
N23 | C22 | C31 | 125.7° | 118.5° |
N23 | C22 | N1 | 114.2° | 120.8° |
C22 | N23 | C24 | 113.7° | 121.2° |
C31 | C22 | N1 | 120.0° | 120.7° |
C22 | C31 | C26 | 111.2° | 118.2° |
C22 | C31 | N30 | 138.6° | 134.7° |
N23 | C24 | N25 | 128.6° | 122.5° |
N23 | C24 | H24 | 115.7° | 118.8° |
C24 | N25 | C26 | 114.0° | 120.7° |
N25 | C24 | H24 | 115.7° | 118.8° |
N25 | C26 | N27 | 127.6° | 134.9° |
N25 | C26 | C31 | 126.7° | 119.1° |
N27 | C26 | C31 | 105.7° | 106.1° |
C26 | N27 | C29 | 106.4° | 107.4° |
C26 | N27 | H27 | 126.8° | 126.3° |
C26 | C31 | N30 | 110.2° | 107.2° |
N27 | C29 | N30 | 113.9° | 110.0° |
C29 | N27 | H27 | 126.8° | 126.3° |
N27 | C29 | H29 | 123.0° | 125.0° |
C29 | N30 | C31 | 103.7° | 109.4° |
N30 | C29 | H29 | 123.1° | 125.0° |
H91C | C9 | H92C | 109.5° | 109.6° |
H151 | C15 | H152 | 109.5° | 109.5° |
H101 | C10 | H102 | 109.5° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H181 | C18 | H182 | 109.5° | 109.5° |
H201 | C20 | H202 | 109.4° | 109.5° |
H211 | C21 | H212 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C7 | H2 | 180.0° | 179.7° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.0° |
C3 | C2 | C7 | C6 | 0.1° | 0.0° |
C3 | C2 | C7 | H7 | 179.9° | 180.0° |
C2 | C3 | C4 | H4 | 180.0° | 179.9° |
C7 | C2 | C3 | C4 | 0.1° | 0.0° |
C2 | C7 | C6 | C5 | 0.1° | 0.0° |
C2 | C7 | C6 | H7 | 180.0° | 180.0° |
C7 | C2 | C3 | H3 | 179.9° | 180.0° |
C2 | C7 | C6 | H6 | 179.9° | 180.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.0° |
C3 | C4 | C5 | C8 | 179.9° | 179.9° |
C4 | C3 | C2 | H2 | 179.9° | 179.7° |
C4 | C5 | C6 | C8 | 179.7° | 179.9° |
C4 | C5 | C6 | C7 | 0.2° | 0.0° |
C4 | C5 | C8 | C9 | 60.1° | 120.0° |
C4 | C5 | C8 | C15 | 67.4° | 120.3° |
C5 | C4 | C3 | H3 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.8° | 180.0° |
C4 | C5 | C8 | H8 | 177.1° | 0.1° |
C5 | C6 | C7 | H6 | 180.0° | 179.9° |
C6 | C5 | C8 | C9 | 120.2° | 60.0° |
C6 | C5 | C8 | C15 | 112.3° | 59.7° |
C5 | C6 | C7 | H7 | 180.0° | 179.9° |
C6 | C5 | C4 | H4 | 179.8° | 180.0° |
C6 | C5 | C8 | H8 | 3.2° | 179.9° |
C8 | C5 | C6 | C7 | 179.9° | 179.9° |
C5 | C8 | C9 | C15 | 127.6° | 119.9° |
C5 | C8 | C9 | H8 | 117.2° | 120.1° |
C5 | C8 | C15 | H8 | 115.6° | 120.1° |
C5 | C8 | C9 | C10 | 178.2° | 177.6° |
C5 | C8 | C15 | C70 | 179.3° | 177.5° |
C8 | C5 | C4 | H4 | 0.1° | 0.0° |
C8 | C5 | C6 | H6 | 0.1° | 0.0° |
C5 | C8 | C9 | H91C | 57.9° | 57.6° |
C5 | C8 | C9 | H92C | 61.6° | 62.5° |
C5 | C8 | C15 | H151 | 59.9° | 62.5° |
C5 | C8 | C15 | H152 | 58.5° | 57.6° |
C6 | C7 | C2 | H2 | 179.9° | 179.7° |
C9 | C8 | C15 | H8 | 115.1° | 120.0° |
C8 | C9 | C10 | H91C | 120.2° | 119.9° |
C8 | C9 | C10 | H92C | 120.2° | 119.9° |
C8 | C9 | C10 | N11 | 55.5° | 59.2° |
C9 | C8 | C15 | C70 | 50.0° | 57.6° |
C8 | C9 | H91C | H92C | 119.3° | 120.1° |
C9 | C8 | C15 | H151 | 170.8° | 177.6° |
C9 | C8 | C15 | H152 | 70.8° | 62.4° |
C8 | C9 | C10 | H101 | 176.0° | 179.2° |
C8 | C9 | C10 | H102 | 64.9° | 60.8° |
C15 | C8 | C9 | C10 | 50.5° | 57.7° |
C8 | C15 | C70 | N11 | 50.2° | 59.1° |
C8 | C15 | C70 | H151 | 120.8° | 120.0° |
C8 | C15 | C70 | H152 | 120.8° | 119.9° |
C8 | C15 | C70 | C18 | 164.3° | 179.3° |
C8 | C15 | C70 | C21 | 75.3° | 61.0° |
C15 | C8 | C9 | H91C | 69.7° | 62.3° |
C15 | C8 | C9 | H92C | 170.8° | 177.5° |
C8 | C15 | H151 | H152 | 117.5° | 120.1° |
C9 | C10 | N11 | H101 | 120.4° | 120.0° |
C9 | C10 | N11 | H102 | 120.4° | 120.0° |
C9 | C10 | N11 | C70 | 59.0° | 61.7° |
C10 | C9 | C8 | H8 | 64.6° | 62.3° |
C10 | C9 | H91C | H92C | 119.3° | 120.1° |
C9 | C10 | H101 | H102 | 118.7° | 120.0° |
C9 | C10 | N11 | H11 | 61.6° | 62.4° |
C10 | N11 | C70 | H11 | 120.6° | 124.1° |
C10 | N11 | C70 | C15 | 54.2° | 61.7° |
C10 | N11 | C70 | C18 | 166.2° | 178.1° |
C10 | N11 | C70 | C21 | 70.7° | 58.4° |
N11 | C10 | C9 | H91C | 64.7° | 60.7° |
N11 | C10 | C9 | H92C | 175.7° | 179.1° |
N11 | C10 | H101 | H102 | 118.7° | 120.0° |
N11 | C70 | C15 | C18 | 114.1° | 120.2° |
N11 | C70 | C15 | C21 | 125.4° | 120.1° |
N11 | C70 | C18 | C17 | 166.6° | 62.2° |
N11 | C70 | C18 | C21 | 124.2° | 119.9° |
N11 | C70 | C21 | C20 | 112.8° | 62.2° |
N11 | C70 | C15 | H151 | 171.0° | 179.1° |
N11 | C70 | C15 | H152 | 70.6° | 60.8° |
C70 | N11 | C10 | H101 | 179.4° | 178.3° |
C70 | N11 | C10 | H102 | 61.4° | 58.3° |
N11 | C70 | C18 | H181 | 46.4° | 57.7° |
N11 | C70 | C18 | H182 | 73.2° | 177.8° |
N11 | C70 | C21 | H211 | 126.3° | 177.8° |
N11 | C70 | C21 | H212 | 8.1° | 57.7° |
C15 | C70 | C18 | C17 | 78.6° | 177.6° |
C15 | C70 | C18 | C21 | 121.0° | 119.9° |
C15 | C70 | C21 | C20 | 124.4° | 177.6° |
C70 | C15 | C8 | H8 | 65.1° | 62.4° |
C70 | C15 | H151 | H152 | 117.5° | 120.1° |
C15 | C70 | N11 | H11 | 66.5° | 62.4° |
C15 | C70 | C18 | H181 | 161.2° | 62.5° |
C15 | C70 | C18 | H182 | 41.5° | 57.6° |
C15 | C70 | C21 | H211 | 3.6° | 57.7° |
C15 | C70 | C21 | H212 | 114.7° | 62.5° |
C18 | C17 | N1 | H171 | 120.9° | 120.0° |
C18 | C17 | N1 | H172 | 120.9° | 119.9° |
C17 | C18 | C70 | H181 | 120.2° | 120.0° |
C17 | C18 | C70 | H182 | 120.2° | 119.9° |
C18 | C17 | N1 | C20 | 14.6° | 61.7° |
C17 | C18 | C70 | C21 | 42.4° | 57.7° |
C18 | C17 | N1 | C22 | 154.4° | 174.2° |
C18 | C17 | H171 | H172 | 117.2° | 119.9° |
C17 | C18 | H181 | H182 | 119.4° | 120.1° |
N1 | C17 | C18 | C70 | 56.8° | 59.1° |
C17 | N1 | C20 | C21 | 38.2° | 61.7° |
C17 | N1 | C20 | C22 | 168.8° | 124.1° |
C17 | N1 | C22 | N23 | 159.7° | 0.0° |
C17 | N1 | C22 | C31 | 15.4° | 179.7° |
N1 | C17 | H171 | H172 | 117.2° | 120.0° |
N1 | C17 | C18 | H181 | 63.4° | 179.1° |
N1 | C17 | C18 | H182 | 177.0° | 60.8° |
C17 | N1 | C20 | H201 | 82.4° | 58.3° |
C17 | N1 | C20 | H202 | 158.8° | 178.2° |
C18 | C70 | C21 | C20 | 8.1° | 57.7° |
C18 | C70 | C15 | H151 | 74.9° | 60.7° |
C18 | C70 | C15 | H152 | 43.4° | 59.4° |
C18 | C70 | N11 | H11 | 45.6° | 57.8° |
C70 | C18 | C17 | H171 | 64.1° | 179.2° |
C70 | C18 | C17 | H172 | 177.7° | 60.8° |
C70 | C18 | H181 | H182 | 119.4° | 120.1° |
C18 | C70 | C21 | H211 | 112.8° | 62.2° |
C18 | C70 | C21 | H212 | 129.0° | 177.6° |
C21 | C20 | N1 | H201 | 120.6° | 120.0° |
C21 | C20 | N1 | H202 | 120.6° | 120.1° |
C20 | C21 | C70 | H211 | 120.9° | 119.9° |
C20 | C21 | C70 | H212 | 120.9° | 119.9° |
C21 | C20 | N1 | C22 | 152.9° | 174.2° |
C21 | C20 | H201 | H202 | 118.2° | 120.0° |
C20 | C21 | H211 | H212 | 117.3° | 120.1° |
N1 | C20 | C21 | C70 | 50.7° | 59.2° |
C20 | N1 | C22 | N23 | 8.3° | 124.3° |
C20 | N1 | C22 | C31 | 176.6° | 55.5° |
C20 | N1 | C17 | H171 | 106.3° | 178.3° |
C20 | N1 | C17 | H172 | 135.5° | 58.2° |
N1 | C20 | H201 | H202 | 118.2° | 119.9° |
N1 | C20 | C21 | H211 | 70.2° | 60.8° |
N1 | C20 | C21 | H212 | 171.6° | 179.1° |
C21 | C70 | C15 | H151 | 45.5° | 59.0° |
C21 | C70 | C15 | H152 | 163.9° | 179.1° |
C21 | C70 | N11 | H11 | 168.7° | 177.5° |
C21 | C70 | C18 | H181 | 77.8° | 177.6° |
C21 | C70 | C18 | H182 | 162.6° | 62.3° |
C70 | C21 | C20 | H201 | 69.9° | 60.8° |
C70 | C21 | C20 | H202 | 171.3° | 179.2° |
C70 | C21 | H211 | H212 | 117.3° | 120.1° |
N23 | C22 | C31 | N1 | 174.4° | 179.8° |
C22 | N23 | C24 | N25 | 0.2° | 0.1° |
N23 | C22 | C31 | C26 | 3.7° | 0.0° |
N23 | C22 | C31 | N30 | 175.0° | 179.9° |
C22 | N23 | C24 | H24 | 179.8° | 180.0° |
C31 | C22 | N23 | C24 | 3.0° | 0.0° |
C22 | C31 | C26 | N25 | 1.6° | 0.0° |
C22 | C31 | C26 | N27 | 180.0° | 180.0° |
C22 | C31 | C26 | N30 | 179.1° | 179.9° |
C22 | C31 | N30 | C29 | 179.4° | 180.0° |
N1 | C22 | N23 | C24 | 171.8° | 179.7° |
N1 | C22 | C31 | C26 | 170.7° | 179.8° |
N1 | C22 | C31 | N30 | 10.6° | 0.3° |
C22 | N1 | C17 | H171 | 84.7° | 54.1° |
C22 | N1 | C17 | H172 | 33.5° | 65.9° |
C22 | N1 | C20 | H201 | 86.5° | 65.8° |
C22 | N1 | C20 | H202 | 32.3° | 54.1° |
N23 | C24 | N25 | H24 | 180.0° | 180.0° |
N23 | C24 | N25 | C26 | 2.0° | 0.1° |
C24 | N25 | C26 | N27 | 177.2° | 180.0° |
C24 | N25 | C26 | C31 | 0.9° | 0.0° |
N25 | C26 | N27 | C31 | 178.4° | 180.0° |
N25 | C26 | N27 | C29 | 177.6° | 179.9° |
N25 | C26 | C31 | N30 | 177.5° | 179.9° |
C26 | N25 | C24 | H24 | 178.0° | 180.0° |
N25 | C26 | N27 | H27 | 2.4° | 0.0° |
C26 | N27 | C29 | H27 | 180.0° | 179.9° |
C26 | N27 | C29 | N30 | 0.4° | 0.0° |
N27 | C26 | C31 | N30 | 1.0° | 0.0° |
C26 | N27 | C29 | H29 | 179.6° | 179.9° |
C31 | C26 | N27 | C29 | 0.8° | 0.0° |
C26 | C31 | N30 | C29 | 0.7° | 0.0° |
C31 | C26 | N27 | H27 | 179.1° | 179.9° |
N27 | C29 | N30 | H29 | 180.0° | 180.0° |
N27 | C29 | N30 | C31 | 0.2° | 0.0° |
N30 | C29 | N27 | H27 | 179.5° | 179.9° |
C31 | N30 | C29 | H29 | 179.8° | 180.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.3° |
H2 | C2 | C7 | H7 | 0.1° | 0.3° |
H3 | C3 | C4 | H4 | 0.0° | 0.0° |
H7 | C7 | C6 | H6 | 0.0° | 0.0° |
H8 | C8 | C9 | H91C | 175.1° | 177.7° |
H8 | C8 | C9 | H92C | 55.6° | 57.6° |
H8 | C8 | C15 | H151 | 55.7° | 57.6° |
H8 | C8 | C15 | H152 | 174.1° | 177.7° |
H91C | C9 | C10 | H101 | 55.8° | 59.3° |
H91C | C9 | C10 | H102 | 174.9° | 179.3° |
H92C | C9 | C10 | H101 | 63.8° | 60.9° |
H92C | C9 | C10 | H102 | 55.3° | 59.1° |
H101 | C10 | N11 | H11 | 58.8° | 57.6° |
H102 | C10 | N11 | H11 | 178.0° | 177.6° |
H171 | C17 | C18 | H181 | 175.7° | 60.9° |
H171 | C17 | C18 | H182 | 56.1° | 59.2° |
H172 | C17 | C18 | H181 | 57.5° | 59.1° |
H172 | C17 | C18 | H182 | 62.1° | 179.2° |
H201 | C20 | C21 | H211 | 169.2° | 179.2° |
H201 | C20 | C21 | H212 | 51.0° | 59.1° |
H202 | C20 | C21 | H211 | 50.5° | 59.2° |
H202 | C20 | C21 | H212 | 67.8° | 60.9° |
H27 | N27 | C29 | H29 | 0.4° | 0.0° |