AQS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | S1 | sing | 1.76Å | 1.76Å | |
C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | sing | 1.48Å | 1.50Å | |
C5 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
C6 | O6 | doub | 1.21Å | 1.22Å | |
C6 | C7 | sing | 1.48Å | 1.52Å | |
C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
C7 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.10Å | |
C18 | C19 | sing | 1.48Å | 1.51Å | |
C19 | O19 | doub | 1.22Å | 1.22Å | |
C19 | C20 | sing | 1.48Å | 1.51Å | |
S1 | O1S | doub | 1.42Å | 1.44Å | |
S1 | O2S | doub | 1.42Å | 1.44Å | |
S1 | N1 | sing | 1.66Å | 1.76Å | |
N1 | C1A | sing | 1.46Å | 1.47Å | |
N1 | C1B | sing | 1.46Å | 1.48Å | |
C1A | C2A | sing | 1.53Å | 1.54Å | |
C1A | HA11 | sing | 1.09Å | 1.12Å | |
C1A | HA12 | sing | 1.09Å | 1.12Å | |
C2A | C3A | sing | 1.53Å | 1.53Å | |
C2A | HA21 | sing | 1.09Å | 1.11Å | |
C2A | HA22 | sing | 1.09Å | 1.12Å | |
C3A | N3A | sing | 1.47Å | 1.47Å | |
C3A | HA31 | sing | 1.09Å | 1.12Å | |
C3A | HA32 | sing | 1.09Å | 1.12Å | |
N3A | HNA1 | sing | 1.01Å | 1.02Å | |
N3A | HNA2 | sing | 1.01Å | 1.02Å | |
N3A | HNA3 | sing | 1.01Å | 1.02Å | |
C1B | C2B | sing | 1.53Å | 1.55Å | |
C1B | HB11 | sing | 1.09Å | 1.12Å | |
C1B | HB12 | sing | 1.09Å | 1.11Å | |
C2B | C3B | sing | 1.53Å | 1.56Å | |
C2B | HB21 | sing | 1.09Å | 1.12Å | |
C2B | HB22 | sing | 1.09Å | 1.11Å | |
C3B | N3B | sing | 1.47Å | 1.48Å | |
C3B | HB31 | sing | 1.09Å | 1.11Å | |
C3B | HB32 | sing | 1.09Å | 1.12Å | |
N3B | HNB1 | sing | 1.01Å | 1.02Å | |
N3B | HNB2 | sing | 1.01Å | 1.02Å | |
N3B | HNB3 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C20 | 120.1° | 119.9° |
C2 | C1 | H1 | 119.8° | 120.1° |
C1 | C2 | C3 | 119.4° | 120.5° |
C1 | C2 | H2 | 120.4° | 119.8° |
C20 | C1 | H1 | 120.1° | 120.0° |
C1 | C20 | C5 | 120.4° | 119.7° |
C1 | C20 | C19 | 118.8° | 120.3° |
C3 | C2 | H2 | 120.2° | 119.8° |
C2 | C3 | C4 | 121.1° | 120.4° |
C2 | C3 | S1 | 118.7° | 119.8° |
C4 | C3 | S1 | 120.2° | 119.8° |
C3 | C4 | C5 | 119.6° | 119.9° |
C3 | C4 | H4 | 120.3° | 120.0° |
C3 | S1 | O1S | 108.7° | 105.8° |
C3 | S1 | O2S | 110.1° | 105.7° |
C3 | S1 | N1 | 106.4° | 107.4° |
C5 | C4 | H4 | 120.1° | 120.1° |
C4 | C5 | C6 | 120.2° | 120.3° |
C4 | C5 | C20 | 119.4° | 119.7° |
C6 | C5 | C20 | 120.3° | 120.1° |
C5 | C6 | O6 | 120.3° | 120.1° |
C5 | C6 | C7 | 119.1° | 119.9° |
C5 | C20 | C19 | 120.9° | 120.0° |
O6 | C6 | C7 | 120.6° | 120.0° |
C6 | C7 | C8 | 119.8° | 120.2° |
C6 | C7 | C18 | 120.4° | 120.1° |
C8 | C7 | C18 | 119.8° | 119.7° |
C7 | C8 | C9 | 119.4° | 119.8° |
C7 | C8 | H8 | 120.3° | 120.0° |
C7 | C18 | C17 | 120.3° | 119.7° |
C7 | C18 | C19 | 120.2° | 120.1° |
C9 | C8 | H8 | 120.3° | 120.1° |
C8 | C9 | C16 | 121.0° | 120.5° |
C8 | C9 | H9 | 119.5° | 119.7° |
C16 | C9 | H9 | 119.5° | 119.8° |
C9 | C16 | C17 | 119.8° | 120.4° |
C9 | C16 | H16 | 120.3° | 119.7° |
C17 | C16 | H16 | 120.0° | 119.9° |
C16 | C17 | C18 | 119.8° | 119.9° |
C16 | C17 | H17 | 119.9° | 120.0° |
C18 | C17 | H17 | 120.3° | 120.1° |
C17 | C18 | C19 | 119.5° | 120.3° |
C18 | C19 | O19 | 121.2° | 120.0° |
C18 | C19 | C20 | 119.0° | 119.9° |
O19 | C19 | C20 | 119.8° | 120.1° |
O1S | S1 | O2S | 112.2° | 125.4° |
O1S | S1 | N1 | 109.1° | 105.8° |
O2S | S1 | N1 | 110.3° | 105.8° |
S1 | N1 | C1A | 121.3° | 120.0° |
S1 | N1 | C1B | 124.1° | 120.0° |
C1A | N1 | C1B | 112.6° | 120.1° |
N1 | C1A | C2A | 118.7° | 109.5° |
N1 | C1A | HA11 | 108.9° | 109.5° |
N1 | C1A | HA12 | 108.9° | 109.5° |
N1 | C1B | C2B | 121.1° | 109.4° |
N1 | C1B | HB11 | 108.0° | 109.6° |
N1 | C1B | HB12 | 108.0° | 109.5° |
C2A | C1A | HA11 | 108.9° | 109.5° |
C2A | C1A | HA12 | 108.9° | 109.5° |
C1A | C2A | C3A | 121.1° | 109.5° |
C1A | C2A | HA21 | 108.1° | 109.5° |
C1A | C2A | HA22 | 108.1° | 109.5° |
HA11 | C1A | HA12 | 101.1° | 109.4° |
C3A | C2A | HA21 | 108.0° | 109.4° |
C3A | C2A | HA22 | 108.0° | 109.4° |
C2A | C3A | N3A | 119.7° | 109.5° |
C2A | C3A | HA31 | 108.6° | 109.5° |
C2A | C3A | HA32 | 108.6° | 109.5° |
HA21 | C2A | HA22 | 101.9° | 109.5° |
N3A | C3A | HA31 | 108.5° | 109.5° |
N3A | C3A | HA32 | 108.5° | 109.5° |
C3A | N3A | HNA1 | 119.7° | 109.5° |
C3A | N3A | HNA2 | 108.6° | 109.5° |
C3A | N3A | HNA3 | 108.6° | 109.4° |
HA31 | C3A | HA32 | 101.5° | 109.4° |
HNA1 | N3A | HNA2 | 108.4° | 109.5° |
HNA1 | N3A | HNA3 | 108.5° | 109.5° |
HNA2 | N3A | HNA3 | 101.5° | 109.4° |
C2B | C1B | HB11 | 108.1° | 109.4° |
C2B | C1B | HB12 | 108.1° | 109.4° |
C1B | C2B | C3B | 120.4° | 109.5° |
C1B | C2B | HB21 | 108.3° | 109.5° |
C1B | C2B | HB22 | 108.3° | 109.5° |
HB11 | C1B | HB12 | 101.9° | 109.5° |
C3B | C2B | HB21 | 108.3° | 109.4° |
C3B | C2B | HB22 | 108.3° | 109.5° |
C2B | C3B | N3B | 122.6° | 109.5° |
C2B | C3B | HB31 | 107.5° | 109.5° |
C2B | C3B | HB32 | 107.5° | 109.5° |
HB21 | C2B | HB22 | 101.7° | 109.5° |
N3B | C3B | HB31 | 107.5° | 109.5° |
N3B | C3B | HB32 | 107.6° | 109.4° |
C3B | N3B | HNB1 | 122.6° | 109.5° |
C3B | N3B | HNB2 | 107.5° | 109.4° |
C3B | N3B | HNB3 | 107.5° | 109.4° |
HB31 | C3B | HB32 | 102.3° | 109.5° |
HNB1 | N3B | HNB2 | 107.5° | 109.5° |
HNB1 | N3B | HNB3 | 107.6° | 109.5° |
HNB2 | N3B | HNB3 | 102.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C20 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 1.2° | 0.2° |
C1 | C2 | C3 | S1 | 179.3° | 180.0° |
C2 | C1 | C20 | C5 | 0.8° | 0.0° |
C2 | C1 | C20 | C19 | 179.7° | 179.9° |
C20 | C1 | C2 | C3 | 1.6° | 0.1° |
C20 | C1 | C2 | H2 | 178.4° | 180.0° |
C1 | C20 | C5 | C4 | 0.3° | 0.3° |
C1 | C20 | C5 | C6 | 179.2° | 180.0° |
C1 | C20 | C5 | C19 | 178.9° | 179.9° |
C1 | C20 | C19 | C18 | 179.9° | 180.0° |
C1 | C20 | C19 | O19 | 1.7° | 0.1° |
H1 | C1 | C2 | C3 | 178.4° | 180.0° |
H1 | C1 | C2 | H2 | 1.6° | 0.0° |
H1 | C1 | C20 | C5 | 179.2° | 180.0° |
H1 | C1 | C20 | C19 | 0.3° | 0.1° |
C2 | C3 | C4 | S1 | 179.5° | 179.8° |
C2 | C3 | C4 | C5 | 0.0° | 0.4° |
C2 | C3 | C4 | H4 | 180.0° | 179.8° |
C2 | C3 | S1 | O1S | 148.9° | 157.4° |
C2 | C3 | S1 | O2S | 25.7° | 22.6° |
C2 | C3 | S1 | N1 | 93.7° | 89.9° |
H2 | C2 | C3 | C4 | 178.8° | 179.8° |
H2 | C2 | C3 | S1 | 0.7° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 179.5° | 179.8° |
C3 | C4 | C5 | C20 | 0.7° | 0.5° |
C4 | C3 | S1 | O1S | 31.6° | 22.4° |
C4 | C3 | S1 | O2S | 154.8° | 157.2° |
C4 | C3 | S1 | N1 | 85.8° | 90.2° |
S1 | C3 | C4 | C5 | 179.6° | 179.7° |
S1 | C3 | C4 | H4 | 0.5° | 0.0° |
C3 | S1 | O1S | O2S | 121.9° | 123.1° |
C3 | S1 | O1S | N1 | 115.6° | 113.7° |
C3 | S1 | O2S | N1 | 117.0° | 113.7° |
C3 | S1 | N1 | C1A | 98.2° | 90.0° |
C3 | S1 | N1 | C1B | 64.5° | 90.0° |
C4 | C5 | C6 | C20 | 178.8° | 179.7° |
C4 | C5 | C6 | O6 | 0.4° | 0.3° |
C4 | C5 | C6 | C7 | 179.2° | 179.8° |
C4 | C5 | C20 | C19 | 178.5° | 179.8° |
H4 | C4 | C5 | C6 | 0.4° | 0.0° |
H4 | C4 | C5 | C20 | 179.3° | 179.7° |
C5 | C6 | O6 | C7 | 179.6° | 179.9° |
C5 | C6 | C7 | C8 | 179.6° | 180.0° |
C5 | C6 | C7 | C18 | 0.0° | 0.0° |
C6 | C5 | C20 | C19 | 0.3° | 0.1° |
C20 | C5 | C6 | O6 | 179.3° | 180.0° |
C20 | C5 | C6 | C7 | 0.4° | 0.1° |
C5 | C20 | C19 | C18 | 1.3° | 0.1° |
C5 | C20 | C19 | O19 | 179.4° | 180.0° |
O6 | C6 | C7 | C8 | 0.1° | 0.0° |
O6 | C6 | C7 | C18 | 179.6° | 180.0° |
C6 | C7 | C8 | C18 | 179.5° | 180.0° |
C6 | C7 | C8 | C9 | 178.9° | 180.0° |
C6 | C7 | C8 | H8 | 1.1° | 0.0° |
C6 | C7 | C18 | C17 | 179.1° | 180.0° |
C6 | C7 | C18 | C19 | 1.0° | 0.0° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | C16 | 0.3° | 0.0° |
C7 | C8 | C9 | H9 | 179.7° | 180.0° |
C8 | C7 | C18 | C17 | 1.4° | 0.0° |
C8 | C7 | C18 | C19 | 178.6° | 180.0° |
C18 | C7 | C8 | C9 | 1.5° | 0.0° |
C18 | C7 | C8 | H8 | 178.5° | 180.0° |
C7 | C18 | C17 | C16 | 0.1° | 0.0° |
C7 | C18 | C17 | C19 | 180.0° | 180.0° |
C7 | C18 | C17 | H17 | 180.0° | 180.0° |
C7 | C18 | C19 | O19 | 179.7° | 180.0° |
C7 | C18 | C19 | C20 | 1.6° | 0.1° |
C8 | C9 | C16 | H9 | 180.0° | 180.0° |
C8 | C9 | C16 | C17 | 1.2° | 0.0° |
C8 | C9 | C16 | H16 | 178.8° | 180.0° |
H8 | C8 | C9 | C16 | 179.7° | 180.0° |
H8 | C8 | C9 | H9 | 0.3° | 0.0° |
C9 | C16 | C17 | H16 | 180.0° | 180.0° |
C9 | C16 | C17 | C18 | 1.3° | 0.0° |
C9 | C16 | C17 | H17 | 178.7° | 180.0° |
H9 | C9 | C16 | C17 | 178.9° | 180.0° |
H9 | C9 | C16 | H16 | 1.2° | 0.0° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 180.0° | 180.0° |
H16 | C16 | C17 | C18 | 178.6° | 180.0° |
H16 | C16 | C17 | H17 | 1.3° | 0.0° |
C17 | C18 | C19 | O19 | 0.4° | 0.1° |
C17 | C18 | C19 | C20 | 178.4° | 180.0° |
H17 | C17 | C18 | C19 | 0.0° | 0.0° |
C18 | C19 | O19 | C20 | 178.1° | 179.9° |
O1S | S1 | O2S | N1 | 121.8° | 123.2° |
O1S | S1 | N1 | C1A | 144.7° | 22.6° |
O1S | S1 | N1 | C1B | 52.6° | 157.4° |
O2S | S1 | N1 | C1A | 21.1° | 157.4° |
O2S | S1 | N1 | C1B | 176.2° | 22.6° |
S1 | N1 | C1A | C1B | 164.5° | 180.0° |
S1 | N1 | C1A | C2A | 86.6° | 95.0° |
S1 | N1 | C1A | HA11 | 38.6° | 145.0° |
S1 | N1 | C1A | HA12 | 148.1° | 25.0° |
S1 | N1 | C1B | C2B | 102.4° | 120.0° |
S1 | N1 | C1B | HB11 | 132.4° | 0.0° |
S1 | N1 | C1B | HB12 | 22.9° | 120.1° |
N1 | C1A | C2A | HA11 | 125.3° | 120.0° |
N1 | C1A | C2A | HA12 | 125.3° | 120.1° |
N1 | C1A | HA11 | HA12 | 114.6° | 120.0° |
N1 | C1A | C2A | C3A | 136.0° | 180.0° |
N1 | C1A | C2A | HA21 | 98.7° | 60.1° |
N1 | C1A | C2A | HA22 | 10.8° | 60.0° |
C1A | N1 | C1B | C2B | 93.6° | 60.0° |
C1A | N1 | C1B | HB11 | 31.7° | 180.0° |
C1A | N1 | C1B | HB12 | 141.1° | 59.9° |
C1B | N1 | C1A | C2A | 108.8° | 85.0° |
C1B | N1 | C1A | HA11 | 125.9° | 35.0° |
C1B | N1 | C1A | HA12 | 16.5° | 155.0° |
N1 | C1B | C2B | HB11 | 125.2° | 120.1° |
N1 | C1B | C2B | HB12 | 125.3° | 120.0° |
N1 | C1B | HB11 | HB12 | 113.7° | 120.1° |
N1 | C1B | C2B | C3B | 16.7° | 180.0° |
N1 | C1B | C2B | HB21 | 108.5° | 60.0° |
N1 | C1B | C2B | HB22 | 142.0° | 60.0° |
C2A | C1A | HA11 | HA12 | 114.6° | 120.0° |
C1A | C2A | C3A | HA21 | 125.3° | 120.0° |
C1A | C2A | C3A | HA22 | 125.3° | 120.0° |
C1A | C2A | HA21 | HA22 | 113.7° | 120.0° |
C1A | C2A | C3A | N3A | 114.6° | 180.0° |
C1A | C2A | C3A | HA31 | 120.1° | 60.0° |
C1A | C2A | C3A | HA32 | 10.6° | 60.0° |
HA11 | C1A | C2A | C3A | 10.7° | 60.0° |
HA11 | C1A | C2A | HA21 | 136.0° | 180.0° |
HA11 | C1A | C2A | HA22 | 114.5° | 60.0° |
HA12 | C1A | C2A | C3A | 98.7° | 60.0° |
HA12 | C1A | C2A | HA21 | 26.6° | 60.0° |
HA12 | C1A | C2A | HA22 | 136.1° | 179.9° |
C3A | C2A | HA21 | HA22 | 113.6° | 120.0° |
C2A | C3A | N3A | HA31 | 125.3° | 120.1° |
C2A | C3A | N3A | HA32 | 125.3° | 120.0° |
C2A | C3A | HA31 | HA32 | 114.3° | 120.0° |
C2A | C3A | N3A | HNA1 | 180.0° | 60.0° |
C2A | C3A | N3A | HNA2 | 54.8° | 180.0° |
C2A | C3A | N3A | HNA3 | 54.8° | 60.0° |
HA21 | C2A | C3A | N3A | 10.7° | 60.0° |
HA21 | C2A | C3A | HA31 | 114.6° | 179.9° |
HA21 | C2A | C3A | HA32 | 135.9° | 60.0° |
HA22 | C2A | C3A | N3A | 120.1° | 60.0° |
HA22 | C2A | C3A | HA31 | 5.1° | 60.0° |
HA22 | C2A | C3A | HA32 | 114.6° | 179.9° |
N3A | C3A | HA31 | HA32 | 114.1° | 120.0° |
C3A | N3A | HNA1 | HNA2 | 125.2° | 120.1° |
C3A | N3A | HNA1 | HNA3 | 125.3° | 120.0° |
C3A | N3A | HNA2 | HNA3 | 114.3° | 120.0° |
HA31 | C3A | N3A | HNA1 | 54.8° | 60.1° |
HA31 | C3A | N3A | HNA2 | 179.9° | 60.0° |
HA31 | C3A | N3A | HNA3 | 70.5° | 179.9° |
HA32 | C3A | N3A | HNA1 | 54.7° | 180.0° |
HA32 | C3A | N3A | HNA2 | 70.5° | 60.0° |
HA32 | C3A | N3A | HNA3 | 179.9° | 60.0° |
HNA1 | N3A | HNA2 | HNA3 | 114.2° | 120.0° |
C2B | C1B | HB11 | HB12 | 113.7° | 119.9° |
C1B | C2B | C3B | HB21 | 125.2° | 120.0° |
C1B | C2B | C3B | HB22 | 125.2° | 120.0° |
C1B | C2B | HB21 | HB22 | 113.9° | 120.1° |
C1B | C2B | C3B | N3B | 172.0° | 180.0° |
C1B | C2B | C3B | HB31 | 62.7° | 60.0° |
C1B | C2B | C3B | HB32 | 46.8° | 60.0° |
HB11 | C1B | C2B | C3B | 141.9° | 60.0° |
HB11 | C1B | C2B | HB21 | 16.7° | 179.9° |
HB11 | C1B | C2B | HB22 | 92.8° | 60.0° |
HB12 | C1B | C2B | C3B | 108.6° | 60.0° |
HB12 | C1B | C2B | HB21 | 126.2° | 60.0° |
HB12 | C1B | C2B | HB22 | 16.7° | 180.0° |
C3B | C2B | HB21 | HB22 | 114.0° | 120.0° |
C2B | C3B | N3B | HB31 | 125.3° | 120.0° |
C2B | C3B | N3B | HB32 | 125.2° | 120.0° |
C2B | C3B | HB31 | HB32 | 113.0° | 120.0° |
C2B | C3B | N3B | HNB1 | 179.9° | 60.0° |
C2B | C3B | N3B | HNB2 | 54.8° | 60.1° |
C2B | C3B | N3B | HNB3 | 54.7° | 180.0° |
HB21 | C2B | C3B | N3B | 46.8° | 60.0° |
HB21 | C2B | C3B | HB31 | 172.1° | 180.0° |
HB21 | C2B | C3B | HB32 | 78.5° | 60.0° |
HB22 | C2B | C3B | N3B | 62.7° | 60.0° |
HB22 | C2B | C3B | HB31 | 62.5° | 60.1° |
HB22 | C2B | C3B | HB32 | 172.0° | 180.0° |
N3B | C3B | HB31 | HB32 | 113.1° | 120.0° |
C3B | N3B | HNB1 | HNB2 | 125.2° | 119.9° |
C3B | N3B | HNB1 | HNB3 | 125.3° | 120.0° |
C3B | N3B | HNB2 | HNB3 | 113.1° | 119.9° |
HB31 | C3B | N3B | HNB1 | 54.8° | 180.0° |
HB31 | C3B | N3B | HNB2 | 179.9° | 60.0° |
HB31 | C3B | N3B | HNB3 | 70.6° | 60.0° |
HB32 | C3B | N3B | HNB1 | 54.7° | 60.0° |
HB32 | C3B | N3B | HNB2 | 70.5° | 180.0° |
HB32 | C3B | N3B | HNB3 | 179.9° | 60.0° |
HNB1 | N3B | HNB2 | HNB3 | 113.1° | 120.1° |