AL1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | S1 | sing | 1.76Å | 1.72Å | |
C3 | S2 | sing | 1.79Å | 1.72Å | Aromatic |
C3 | C4 | doub | 1.35Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.52Å | 1.52Å | |
C9 | N8 | sing | 1.48Å | 1.45Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C10 | C5 | sing | 1.52Å | 1.52Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.11Å | |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.10Å | |
C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.10Å | |
C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | O23 | sing | 1.36Å | 1.30Å | |
C22 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C24 | O23 | sing | 1.43Å | 1.45Å | |
C24 | H241 | sing | 1.09Å | 1.11Å | |
C24 | H242 | sing | 1.09Å | 1.12Å | |
C24 | H243 | sing | 1.09Å | 1.11Å | |
N21 | S1 | sing | 1.66Å | 1.48Å | |
N21 | HNL1 | sing | 0.97Å | 1.02Å | |
N21 | HNL2 | sing | 0.97Å | 1.02Å | |
S1 | O1A | doub | 1.42Å | 1.42Å | |
S1 | O2A | doub | 1.42Å | 1.40Å | |
S2 | C6 | sing | 1.76Å | 1.70Å | Aromatic |
C6 | C5 | doub | 1.36Å | 1.42Å | Aromatic |
C6 | S7 | sing | 1.75Å | 1.72Å | |
C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
N8 | S7 | sing | 1.68Å | 1.52Å | |
N8 | C17 | sing | 1.40Å | 1.34Å | |
S7 | O3B | doub | 1.42Å | 1.49Å | |
S7 | O4B | doub | 1.42Å | 1.49Å | |
C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S1 | C3 | S2 | 120.2° | 129.1° |
S1 | C3 | C4 | 124.8° | 129.1° |
C3 | S1 | N21 | 116.3° | 107.4° |
C3 | S1 | O1A | 103.8° | 105.8° |
C3 | S1 | O2A | 102.6° | 105.7° |
S2 | C3 | C4 | 115.0° | 101.9° |
C3 | S2 | C6 | 87.7° | 97.4° |
C3 | C4 | C5 | 112.3° | 120.4° |
C3 | C4 | H4 | 124.1° | 119.8° |
C10 | C9 | N8 | 108.0° | 111.4° |
C10 | C9 | H91 | 112.8° | 109.1° |
C10 | C9 | H92 | 112.7° | 109.1° |
C9 | C10 | C5 | 113.2° | 112.6° |
C9 | C10 | H101 | 110.9° | 108.8° |
C9 | C10 | H102 | 110.8° | 108.9° |
N8 | C9 | H91 | 112.8° | 109.1° |
N8 | C9 | H92 | 112.8° | 109.1° |
C9 | N8 | S7 | 118.2° | 115.0° |
C9 | N8 | C17 | 117.3° | 122.5° |
H91 | C9 | H92 | 97.6° | 109.1° |
C5 | C10 | H101 | 110.8° | 108.9° |
C5 | C10 | H102 | 110.9° | 108.8° |
C10 | C5 | C6 | 119.2° | 121.2° |
C10 | C5 | C4 | 131.8° | 123.2° |
H101 | C10 | H102 | 99.4° | 108.7° |
C20 | C19 | C18 | 119.6° | 120.1° |
C20 | C19 | H19 | 119.9° | 119.9° |
C19 | C20 | C21 | 118.9° | 120.1° |
C19 | C20 | H20 | 119.7° | 119.9° |
C18 | C19 | H19 | 120.4° | 119.9° |
C19 | C18 | C17 | 119.1° | 120.0° |
C19 | C18 | H18 | 120.4° | 120.0° |
C21 | C20 | H20 | 121.4° | 119.9° |
C20 | C21 | C22 | 122.7° | 119.9° |
C20 | C21 | O23 | 122.7° | 120.0° |
C22 | C21 | O23 | 114.6° | 120.1° |
C21 | C22 | C17 | 116.5° | 119.9° |
C21 | C22 | H22 | 122.0° | 120.0° |
C21 | O23 | C24 | 116.1° | 106.8° |
C17 | C22 | H22 | 121.6° | 120.1° |
C22 | C17 | N8 | 117.1° | 120.1° |
C22 | C17 | C18 | 123.2° | 119.9° |
O23 | C24 | H241 | 116.1° | 109.5° |
O23 | C24 | H242 | 109.8° | 109.5° |
O23 | C24 | H243 | 109.8° | 109.4° |
H241 | C24 | H242 | 109.9° | 109.5° |
H241 | C24 | H243 | 109.9° | 109.4° |
H242 | C24 | H243 | 100.3° | 109.5° |
S1 | N21 | HNL1 | 116.2° | 120.0° |
S1 | N21 | HNL2 | 109.7° | 120.0° |
N21 | S1 | O1A | 106.6° | 105.8° |
N21 | S1 | O2A | 110.2° | 105.8° |
HNL1 | N21 | HNL2 | 109.8° | 120.0° |
O1A | S1 | O2A | 117.7° | 125.4° |
S2 | C6 | C5 | 116.0° | 104.8° |
S2 | C6 | S7 | 120.4° | 129.9° |
C5 | C6 | S7 | 123.6° | 125.4° |
C6 | C5 | C4 | 109.0° | 115.5° |
C6 | S7 | N8 | 101.9° | 102.9° |
C6 | S7 | O3B | 104.5° | 106.5° |
C6 | S7 | O4B | 115.6° | 106.5° |
C5 | C4 | H4 | 123.6° | 119.8° |
S7 | N8 | C17 | 122.9° | 122.5° |
N8 | S7 | O3B | 115.0° | 106.4° |
N8 | S7 | O4B | 116.4° | 106.3° |
N8 | C17 | C18 | 119.6° | 120.0° |
O3B | S7 | O4B | 103.3° | 126.1° |
C17 | C18 | H18 | 120.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C3 | S2 | C4 | 179.7° | 179.9° |
C3 | S1 | N21 | O1A | 115.1° | 112.6° |
C3 | S1 | N21 | O2A | 116.1° | 112.6° |
C3 | S1 | N21 | HNL1 | 180.0° | 180.0° |
C3 | S1 | N21 | HNL2 | 54.7° | 0.0° |
C3 | S1 | O1A | O2A | 112.5° | 123.1° |
S1 | C3 | S2 | C6 | 179.2° | 179.9° |
S1 | C3 | C4 | C5 | 179.8° | 179.8° |
S1 | C3 | C4 | H4 | 0.2° | 0.3° |
S2 | C3 | S1 | N21 | 137.7° | 89.9° |
S2 | C3 | S1 | O1A | 105.7° | 22.6° |
S2 | C3 | S1 | O2A | 17.4° | 157.4° |
C3 | S2 | C6 | C5 | 1.0° | 0.4° |
C3 | S2 | C6 | S7 | 177.2° | 179.2° |
S2 | C3 | C4 | C5 | 0.1° | 0.2° |
S2 | C3 | C4 | H4 | 179.9° | 179.8° |
C3 | C4 | C5 | C10 | 177.1° | 179.3° |
C4 | C3 | S1 | N21 | 42.0° | 90.0° |
C4 | C3 | S1 | O1A | 74.7° | 157.5° |
C4 | C3 | S1 | O2A | 162.3° | 22.7° |
C4 | C3 | S2 | C6 | 0.5° | 0.2° |
C3 | C4 | C5 | C6 | 0.8° | 0.5° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C10 | C9 | N8 | H91 | 125.3° | 120.5° |
C10 | C9 | N8 | H92 | 125.3° | 120.5° |
C10 | C9 | H91 | H92 | 118.6° | 119.0° |
C9 | C10 | C5 | H101 | 125.3° | 120.8° |
C9 | C10 | C5 | H102 | 125.3° | 120.9° |
C9 | C10 | H101 | H102 | 116.7° | 118.5° |
C9 | C10 | C5 | C6 | 23.2° | 25.7° |
C9 | C10 | C5 | C4 | 159.2° | 154.5° |
C10 | C9 | N8 | S7 | 72.7° | 65.5° |
C10 | C9 | N8 | C17 | 121.0° | 114.2° |
N8 | C9 | H91 | H92 | 118.7° | 119.1° |
N8 | C9 | C10 | C5 | 52.9° | 57.8° |
N8 | C9 | C10 | H101 | 178.1° | 178.6° |
N8 | C9 | C10 | H102 | 72.4° | 63.0° |
C9 | N8 | C17 | C22 | 98.8° | 123.1° |
C9 | N8 | S7 | C6 | 49.6° | 36.6° |
C9 | N8 | S7 | C17 | 165.5° | 179.7° |
C9 | N8 | S7 | O3B | 62.7° | 148.4° |
C9 | N8 | S7 | O4B | 176.3° | 75.1° |
C9 | N8 | C17 | C18 | 77.8° | 57.1° |
H91 | C9 | C10 | C5 | 178.2° | 62.7° |
H91 | C9 | C10 | H101 | 56.5° | 58.1° |
H91 | C9 | C10 | H102 | 52.9° | 176.5° |
H91 | C9 | N8 | S7 | 162.0° | 55.0° |
H91 | C9 | N8 | C17 | 4.3° | 125.3° |
H92 | C9 | C10 | C5 | 72.4° | 178.2° |
H92 | C9 | C10 | H101 | 52.8° | 60.9° |
H92 | C9 | C10 | H102 | 162.3° | 57.5° |
H92 | C9 | N8 | S7 | 52.5° | 174.1° |
H92 | C9 | N8 | C17 | 113.8° | 6.2° |
C5 | C10 | H101 | H102 | 116.7° | 118.4° |
C10 | C5 | C6 | S2 | 176.9° | 179.2° |
C10 | C5 | C6 | C4 | 178.2° | 179.8° |
C10 | C5 | C6 | S7 | 5.0° | 1.2° |
C10 | C5 | C4 | H4 | 3.0° | 0.8° |
H101 | C10 | C5 | C6 | 148.5° | 146.5° |
H101 | C10 | C5 | C4 | 33.9° | 33.7° |
H102 | C10 | C5 | C6 | 102.1° | 95.1° |
H102 | C10 | C5 | C4 | 75.5° | 84.6° |
C20 | C19 | C18 | H19 | 180.0° | 180.0° |
C19 | C20 | C21 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.1° | 0.3° |
C19 | C20 | C21 | O23 | 179.3° | 180.0° |
C20 | C19 | C18 | C17 | 0.1° | 0.0° |
C20 | C19 | C18 | H18 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.2° | 0.1° |
C18 | C19 | C20 | H20 | 179.8° | 180.0° |
C19 | C18 | C17 | C22 | 0.4° | 0.2° |
C19 | C18 | C17 | N8 | 176.0° | 180.0° |
C19 | C18 | C17 | H18 | 180.0° | 180.0° |
H19 | C19 | C20 | C21 | 179.9° | 179.9° |
H19 | C19 | C20 | H20 | 0.2° | 0.0° |
H19 | C19 | C18 | C17 | 179.9° | 180.0° |
H19 | C19 | C18 | H18 | 0.1° | 0.0° |
C20 | C21 | C22 | O23 | 179.3° | 179.7° |
C20 | C21 | C22 | C17 | 0.2° | 0.6° |
C20 | C21 | C22 | H22 | 179.8° | 180.0° |
C20 | C21 | O23 | C24 | 0.5° | 0.0° |
H20 | C20 | C21 | C22 | 179.9° | 179.7° |
H20 | C20 | C21 | O23 | 0.7° | 0.0° |
C21 | C22 | C17 | H22 | 179.9° | 179.5° |
C22 | C21 | O23 | C24 | 178.7° | 179.7° |
C21 | C22 | C17 | N8 | 176.0° | 179.7° |
C21 | C22 | C17 | C18 | 0.5° | 0.5° |
O23 | C21 | C22 | C17 | 179.0° | 179.8° |
O23 | C21 | C22 | H22 | 0.9° | 0.3° |
C21 | O23 | C24 | H241 | 180.0° | 180.0° |
C21 | O23 | C24 | H242 | 54.7° | 60.0° |
C21 | O23 | C24 | H243 | 54.7° | 60.0° |
C22 | C17 | N8 | S7 | 95.6° | 57.2° |
C22 | C17 | N8 | C18 | 176.6° | 179.8° |
C22 | C17 | C18 | H18 | 179.6° | 179.7° |
H22 | C22 | C17 | N8 | 3.9° | 0.2° |
H22 | C22 | C17 | C18 | 179.6° | 180.0° |
O23 | C24 | H241 | H242 | 125.3° | 120.1° |
O23 | C24 | H241 | H243 | 125.3° | 119.9° |
O23 | C24 | H242 | H243 | 115.6° | 120.0° |
H241 | C24 | H242 | H243 | 115.7° | 120.0° |
S1 | N21 | HNL1 | HNL2 | 125.2° | 180.0° |
N21 | S1 | O1A | O2A | 124.3° | 123.2° |
HNL1 | N21 | S1 | O1A | 64.9° | 67.4° |
HNL1 | N21 | S1 | O2A | 63.9° | 67.4° |
HNL2 | N21 | S1 | O1A | 60.4° | 112.6° |
HNL2 | N21 | S1 | O2A | 170.8° | 112.6° |
S2 | C6 | C5 | S7 | 178.1° | 179.6° |
S2 | C6 | C5 | C4 | 1.2° | 0.6° |
S2 | C6 | S7 | N8 | 166.8° | 175.1° |
S2 | C6 | S7 | O3B | 73.1° | 63.3° |
S2 | C6 | S7 | O4B | 39.7° | 73.4° |
C6 | C5 | C4 | H4 | 179.2° | 179.4° |
C5 | C6 | S7 | N8 | 15.1° | 5.4° |
C5 | C6 | S7 | O3B | 104.9° | 117.2° |
C5 | C6 | S7 | O4B | 142.3° | 106.1° |
S7 | C6 | C5 | C4 | 176.9° | 179.1° |
C6 | S7 | N8 | O3B | 112.3° | 111.8° |
C6 | S7 | N8 | O4B | 126.6° | 111.7° |
C6 | S7 | N8 | C17 | 144.9° | 143.1° |
C6 | S7 | O3B | O4B | 121.3° | 125.5° |
N8 | S7 | O3B | O4B | 127.9° | 125.2° |
S7 | N8 | C17 | C18 | 87.8° | 122.6° |
C17 | N8 | S7 | O3B | 102.7° | 31.3° |
C17 | N8 | S7 | O4B | 18.3° | 105.2° |
N8 | C17 | C18 | H18 | 4.0° | 0.1° |