0HK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S44 | C43 | sing | 1.76Å | 1.80Å | Aromatic |
S44 | C32 | sing | 1.76Å | 1.78Å | Aromatic |
C43 | C42 | doub | 1.33Å | 1.37Å | Aromatic |
C6 | C7 | sing | 1.54Å | 1.50Å | |
C6 | C5 | sing | 1.53Å | 1.51Å | |
O29 | C28 | doub | 1.21Å | 1.23Å | |
C7 | C8 | sing | 1.55Å | 1.52Å | |
C7 | N2 | sing | 1.49Å | 1.41Å | |
C42 | C41 | sing | 1.38Å | 1.35Å | Aromatic |
C32 | C41 | doub | 1.33Å | 1.37Å | Aromatic |
C32 | C30 | sing | 1.51Å | 1.51Å | |
O33 | C30 | sing | 1.43Å | 1.38Å | |
C8 | O10 | sing | 1.43Å | 1.42Å | |
C8 | C9 | sing | 1.54Å | 1.47Å | |
C28 | C30 | sing | 1.51Å | 1.51Å | |
C28 | O11 | sing | 1.34Å | 1.41Å | |
C30 | C31 | sing | 1.51Å | 1.50Å | |
C12 | N2 | sing | 1.47Å | 1.45Å | |
C1 | N2 | sing | 1.47Å | 1.42Å | |
N2 | C3 | sing | 1.49Å | 1.40Å | |
O10 | C9 | sing | 1.43Å | 1.43Å | |
C5 | O11 | sing | 1.45Å | 1.41Å | |
C5 | C4 | sing | 1.53Å | 1.50Å | |
C9 | C3 | sing | 1.55Å | 1.52Å | |
C3 | C4 | sing | 1.54Å | 1.49Å | |
C31 | S37 | sing | 1.76Å | 1.78Å | Aromatic |
C31 | C34 | doub | 1.33Å | 1.38Å | Aromatic |
S37 | C36 | sing | 1.76Å | 1.79Å | Aromatic |
C34 | C35 | sing | 1.38Å | 1.36Å | Aromatic |
C35 | C36 | doub | 1.33Å | 1.37Å | Aromatic |
C34 | H1 | sing | 1.08Å | 1.08Å | |
C35 | H2 | sing | 1.08Å | 1.08Å | |
C36 | H3 | sing | 1.08Å | 1.08Å | |
C41 | H4 | sing | 1.08Å | 1.08Å | |
C42 | H5 | sing | 1.08Å | 1.08Å | |
C43 | H6 | sing | 1.08Å | 1.08Å | |
O33 | H7 | sing | 0.97Å | 0.95Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C4 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H13 | sing | 1.09Å | 1.10Å | |
C5 | H14 | sing | 1.09Å | 1.10Å | |
C6 | H15 | sing | 1.09Å | 1.10Å | |
C6 | H16 | sing | 1.09Å | 1.10Å | |
C7 | H17 | sing | 1.09Å | 1.10Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C9 | H19 | sing | 1.09Å | 1.10Å | |
C12 | H20 | sing | 1.09Å | 1.10Å | |
C12 | H21 | sing | 1.09Å | 1.10Å | |
C12 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C43 | S44 | C32 | 97.9° | 90.9° |
S44 | C43 | C42 | 101.6° | 109.6° |
S44 | C43 | H6 | 129.2° | 125.2° |
S44 | C32 | C41 | 101.7° | 109.6° |
S44 | C32 | C30 | 131.3° | 125.2° |
C43 | C42 | C41 | 119.1° | 114.9° |
C43 | C42 | H5 | 120.5° | 122.5° |
C42 | C43 | H6 | 129.2° | 125.2° |
C7 | C6 | C5 | 110.0° | 108.5° |
C6 | C7 | C8 | 104.6° | 108.8° |
C6 | C7 | N2 | 115.4° | 106.6° |
C7 | C6 | H15 | 109.3° | 109.6° |
C7 | C6 | H16 | 109.3° | 109.6° |
C6 | C7 | H17 | 109.7° | 112.2° |
C6 | C5 | O11 | 108.9° | 109.4° |
C6 | C5 | C4 | 114.8° | 109.7° |
C6 | C5 | H14 | 108.3° | 109.4° |
C5 | C6 | H15 | 109.4° | 110.6° |
C5 | C6 | H16 | 109.4° | 108.9° |
O29 | C28 | C30 | 121.1° | 120.0° |
O29 | C28 | O11 | 121.5° | 120.0° |
C8 | C7 | N2 | 106.4° | 104.2° |
C7 | C8 | O10 | 119.3° | 117.9° |
C7 | C8 | C9 | 101.9° | 104.8° |
C8 | C7 | H17 | 109.4° | 112.4° |
C7 | C8 | H18 | 118.4° | 118.0° |
C7 | N2 | C12 | 111.9° | 110.6° |
C7 | N2 | C1 | 114.4° | 110.6° |
C7 | N2 | C3 | 100.1° | 103.5° |
N2 | C7 | H17 | 111.1° | 112.2° |
C42 | C41 | C32 | 119.8° | 114.9° |
C42 | C41 | H4 | 120.1° | 122.6° |
C41 | C42 | H5 | 120.5° | 122.5° |
C41 | C32 | C30 | 127.0° | 125.2° |
C32 | C41 | H4 | 120.1° | 122.5° |
C32 | C30 | O33 | 112.0° | 109.5° |
C32 | C30 | C28 | 109.5° | 109.5° |
C32 | C30 | C31 | 108.7° | 109.5° |
O33 | C30 | C28 | 107.2° | 109.4° |
O33 | C30 | C31 | 111.3° | 109.5° |
C30 | O33 | H7 | 109.5° | 114.1° |
O10 | C8 | C9 | 59.0° | 57.3° |
C8 | O10 | C9 | 62.2° | 65.4° |
O10 | C8 | H18 | 120.6° | 120.0° |
C8 | C9 | O10 | 58.8° | 57.3° |
C8 | C9 | C3 | 103.9° | 104.9° |
C9 | C8 | H18 | 119.5° | 123.6° |
C8 | C9 | H19 | 119.3° | 122.7° |
C30 | C28 | O11 | 117.3° | 120.0° |
C28 | C30 | C31 | 108.1° | 109.4° |
C28 | O11 | C5 | 121.7° | 117.0° |
C30 | C31 | S37 | 129.7° | 125.2° |
C30 | C31 | C34 | 128.2° | 125.2° |
C12 | N2 | C1 | 105.6° | 110.6° |
C12 | N2 | C3 | 112.8° | 110.0° |
N2 | C12 | H20 | 109.5° | 109.5° |
N2 | C12 | H21 | 109.5° | 109.4° |
N2 | C12 | H22 | 109.5° | 109.5° |
C1 | N2 | C3 | 112.2° | 111.3° |
N2 | C1 | H8 | 109.5° | 109.4° |
N2 | C1 | H9 | 109.4° | 109.5° |
N2 | C1 | H10 | 109.5° | 109.5° |
N2 | C3 | C9 | 105.9° | 104.2° |
N2 | C3 | C4 | 114.0° | 107.2° |
N2 | C3 | H11 | 111.3° | 112.8° |
O10 | C9 | C3 | 119.2° | 117.9° |
O10 | C9 | H19 | 120.3° | 120.0° |
O11 | C5 | C4 | 106.6° | 109.4° |
O11 | C5 | H14 | 109.7° | 109.4° |
C5 | C4 | C3 | 110.0° | 108.9° |
C5 | C4 | H12 | 109.3° | 109.6° |
C5 | C4 | H13 | 109.3° | 109.7° |
C4 | C5 | H14 | 108.4° | 109.5° |
C9 | C3 | C4 | 106.0° | 107.8° |
C9 | C3 | H11 | 109.5° | 112.2° |
C3 | C9 | H19 | 118.3° | 118.4° |
C4 | C3 | H11 | 109.8° | 112.1° |
C3 | C4 | H12 | 109.4° | 109.5° |
C3 | C4 | H13 | 109.3° | 109.6° |
S37 | C31 | C34 | 102.1° | 109.6° |
C31 | S37 | C36 | 97.9° | 91.0° |
C31 | C34 | C35 | 119.2° | 114.9° |
C31 | C34 | H1 | 120.4° | 122.6° |
S37 | C36 | C35 | 102.2° | 109.6° |
S37 | C36 | H3 | 128.9° | 125.2° |
C34 | C35 | C36 | 118.6° | 114.9° |
C35 | C34 | H1 | 120.4° | 122.5° |
C34 | C35 | H2 | 120.7° | 122.6° |
C36 | C35 | H2 | 120.7° | 122.5° |
C35 | C36 | H3 | 128.9° | 125.2° |
H8 | C1 | H9 | 109.5° | 109.4° |
H8 | C1 | H10 | 109.5° | 109.5° |
H9 | C1 | H10 | 109.5° | 109.5° |
H12 | C4 | H13 | 109.4° | 109.6° |
H15 | C6 | H16 | 109.5° | 109.6° |
H20 | C12 | H21 | 109.5° | 109.5° |
H20 | C12 | H22 | 109.4° | 109.5° |
H21 | C12 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S44 | C43 | C42 | H6 | 180.0° | 179.8° |
S44 | C43 | C42 | C41 | 0.1° | 0.2° |
C43 | S44 | C32 | C41 | 0.4° | 0.3° |
C43 | S44 | C32 | C30 | 179.1° | 180.0° |
S44 | C43 | C42 | H5 | 179.9° | 179.8° |
C32 | S44 | C43 | C42 | 0.2° | 0.3° |
S44 | C32 | C41 | C42 | 0.6° | 0.2° |
S44 | C32 | C41 | C30 | 178.8° | 179.7° |
S44 | C32 | C30 | O33 | 21.6° | 149.7° |
S44 | C32 | C30 | C28 | 97.2° | 90.3° |
S44 | C32 | C30 | C31 | 144.9° | 29.7° |
S44 | C32 | C41 | H4 | 179.4° | 179.7° |
C32 | S44 | C43 | H6 | 179.8° | 179.9° |
C43 | C42 | C41 | H5 | 180.0° | 180.0° |
C43 | C42 | C41 | C32 | 0.5° | 0.0° |
C43 | C42 | C41 | H4 | 179.5° | 180.0° |
C7 | C6 | C5 | H15 | 120.1° | 120.2° |
C7 | C6 | C5 | H16 | 120.1° | 119.2° |
C6 | C7 | C8 | N2 | 122.6° | 113.5° |
C6 | C7 | C8 | H17 | 117.4° | 124.9° |
C6 | C7 | N2 | H17 | 125.6° | 123.1° |
C6 | C7 | C8 | O10 | 154.9° | 148.8° |
C6 | C7 | C8 | C9 | 93.9° | 88.2° |
C6 | C7 | N2 | C12 | 170.3° | 168.8° |
C6 | C7 | N2 | C1 | 50.2° | 45.9° |
C6 | C7 | N2 | C3 | 69.9° | 73.4° |
C7 | C6 | C5 | O11 | 86.4° | 65.1° |
C7 | C6 | C5 | C4 | 33.0° | 54.9° |
C7 | C6 | C5 | H14 | 154.4° | 175.0° |
C7 | C6 | H15 | H16 | 119.7° | 120.3° |
C6 | C7 | C8 | H18 | 39.6° | 53.9° |
C5 | C6 | C7 | C8 | 63.3° | 46.6° |
C5 | C6 | C7 | N2 | 53.2° | 65.3° |
C6 | C5 | O11 | C28 | 74.2° | 89.8° |
C6 | C5 | O11 | C4 | 124.4° | 120.2° |
C6 | C5 | O11 | H14 | 118.4° | 119.8° |
C6 | C5 | C4 | H14 | 121.3° | 120.0° |
C6 | C5 | C4 | C3 | 35.2° | 54.0° |
C6 | C5 | C4 | H12 | 155.3° | 65.8° |
C6 | C5 | C4 | H13 | 84.9° | 173.9° |
C5 | C6 | H15 | H16 | 119.8° | 120.2° |
C5 | C6 | C7 | H17 | 179.5° | 171.6° |
O29 | C28 | C30 | C32 | 111.4° | 95.3° |
O29 | C28 | C30 | O33 | 10.3° | 144.7° |
O29 | C28 | C30 | O11 | 177.7° | 179.7° |
O29 | C28 | C30 | C31 | 130.4° | 24.7° |
O29 | C28 | O11 | C5 | 4.0° | 0.3° |
C8 | C7 | N2 | H17 | 118.9° | 121.8° |
C7 | C8 | O10 | C9 | 86.5° | 90.2° |
C7 | C8 | O10 | H18 | 165.2° | 156.8° |
C7 | C8 | C9 | H18 | 132.8° | 139.4° |
C8 | C7 | N2 | C12 | 74.2° | 76.1° |
C8 | C7 | N2 | C1 | 165.7° | 160.9° |
C8 | C7 | N2 | C3 | 45.5° | 41.6° |
C7 | C8 | C9 | C3 | 1.2° | 0.0° |
C8 | C7 | C6 | H15 | 56.8° | 167.5° |
C8 | C7 | C6 | H16 | 176.6° | 72.2° |
C7 | C8 | C9 | H19 | 133.1° | 139.0° |
N2 | C7 | C8 | O10 | 32.3° | 35.3° |
N2 | C7 | C8 | C9 | 28.7° | 25.2° |
C7 | N2 | C12 | C1 | 125.1° | 122.9° |
C7 | N2 | C12 | C3 | 112.0° | 113.7° |
C7 | N2 | C1 | C3 | 113.2° | 114.5° |
C7 | N2 | C3 | C9 | 44.3° | 41.6° |
C7 | N2 | C3 | C4 | 71.9° | 72.5° |
C7 | N2 | C1 | H8 | 180.0° | 60.5° |
C7 | N2 | C1 | H9 | 60.0° | 179.6° |
C7 | N2 | C1 | H10 | 60.0° | 59.5° |
C7 | N2 | C3 | H11 | 163.1° | 163.6° |
N2 | C7 | C6 | H15 | 173.2° | 55.6° |
N2 | C7 | C6 | H16 | 66.9° | 175.9° |
N2 | C7 | C8 | H18 | 162.1° | 167.4° |
C7 | N2 | C12 | H20 | 180.0° | 55.4° |
C7 | N2 | C12 | H21 | 60.0° | 64.6° |
C7 | N2 | C12 | H22 | 60.0° | 175.5° |
C42 | C41 | C32 | H4 | 180.0° | 180.0° |
C42 | C41 | C32 | C30 | 179.4° | 180.0° |
C41 | C42 | C43 | H6 | 179.9° | 179.9° |
C41 | C32 | C30 | O33 | 156.8° | 30.0° |
C41 | C32 | C30 | C28 | 84.4° | 90.0° |
C41 | C32 | C30 | C31 | 33.4° | 150.0° |
C32 | C41 | C42 | H5 | 179.5° | 180.0° |
C32 | C30 | O33 | C28 | 120.1° | 120.0° |
C32 | C30 | O33 | C31 | 121.9° | 120.1° |
C32 | C30 | C28 | C31 | 118.2° | 120.0° |
C32 | C30 | C28 | O11 | 70.9° | 85.0° |
C32 | C30 | C31 | S37 | 62.0° | 30.0° |
C32 | C30 | C31 | C34 | 115.8° | 150.3° |
C30 | C32 | C41 | H4 | 0.6° | 0.0° |
C32 | C30 | O33 | H7 | 115.6° | 180.0° |
O33 | C30 | C28 | C31 | 120.1° | 120.0° |
O33 | C30 | C28 | O11 | 167.4° | 35.0° |
O33 | C30 | C31 | S37 | 61.7° | 150.1° |
O33 | C30 | C31 | C34 | 120.5° | 30.2° |
O10 | C8 | C9 | H18 | 110.1° | 106.6° |
O10 | C8 | C9 | C3 | 116.0° | 113.9° |
O10 | C8 | C7 | H17 | 87.7° | 86.4° |
O10 | C8 | C9 | H19 | 109.7° | 107.1° |
C8 | C9 | C3 | N2 | 26.7° | 25.1° |
C8 | C9 | C3 | H19 | 134.9° | 141.1° |
C8 | C9 | C3 | C4 | 94.8° | 88.6° |
C8 | C9 | C3 | H11 | 146.8° | 147.5° |
C9 | C8 | C7 | H17 | 148.7° | 146.9° |
C30 | C28 | O11 | C5 | 178.3° | 180.0° |
C28 | C30 | C31 | S37 | 179.3° | 90.0° |
C28 | C30 | C31 | C34 | 3.0° | 89.7° |
C28 | C30 | O33 | H7 | 4.6° | 60.0° |
O11 | C28 | C30 | C31 | 47.3° | 155.0° |
C28 | O11 | C5 | C4 | 161.4° | 150.0° |
C28 | O11 | C5 | H14 | 44.2° | 30.0° |
C30 | C31 | S37 | C34 | 178.2° | 179.8° |
C30 | C31 | S37 | C36 | 178.9° | 179.8° |
C30 | C31 | C34 | C35 | 179.0° | 179.8° |
C30 | C31 | C34 | H1 | 1.0° | 0.2° |
C31 | C30 | O33 | H7 | 122.6° | 59.9° |
C12 | N2 | C1 | C3 | 123.3° | 122.6° |
C12 | N2 | C3 | C9 | 74.8° | 76.6° |
C12 | N2 | C3 | C4 | 169.0° | 169.3° |
C12 | N2 | C1 | H8 | 56.5° | 62.4° |
C12 | N2 | C1 | H9 | 176.5° | 57.5° |
C12 | N2 | C1 | H10 | 63.5° | 177.6° |
C12 | N2 | C3 | H11 | 44.1° | 45.4° |
C12 | N2 | C7 | H17 | 44.7° | 45.7° |
N2 | C12 | H20 | H21 | 120.0° | 120.0° |
N2 | C12 | H20 | H22 | 120.0° | 120.0° |
N2 | C12 | H21 | H22 | 120.0° | 120.0° |
C1 | N2 | C3 | C9 | 166.1° | 160.4° |
C1 | N2 | C3 | C4 | 49.8° | 46.3° |
N2 | C1 | H8 | H9 | 120.0° | 120.0° |
N2 | C1 | H8 | H10 | 120.0° | 120.0° |
N2 | C1 | H9 | H10 | 120.0° | 120.1° |
C1 | N2 | C3 | H11 | 75.1° | 77.6° |
C1 | N2 | C7 | H17 | 75.4° | 77.2° |
C1 | N2 | C12 | H20 | 54.9° | 67.5° |
C1 | N2 | C12 | H21 | 65.1° | 172.5° |
C1 | N2 | C12 | H22 | 174.9° | 52.5° |
N2 | C3 | C9 | O10 | 35.1° | 35.4° |
N2 | C3 | C4 | C5 | 57.7° | 63.4° |
N2 | C3 | C9 | C4 | 121.5° | 113.7° |
N2 | C3 | C9 | H11 | 120.1° | 122.3° |
N2 | C3 | C4 | H11 | 125.7° | 124.3° |
C3 | N2 | C1 | H8 | 66.8° | 175.0° |
C3 | N2 | C1 | H9 | 53.2° | 65.1° |
C3 | N2 | C1 | H10 | 173.2° | 55.0° |
N2 | C3 | C4 | H12 | 177.8° | 56.4° |
N2 | C3 | C4 | H13 | 62.3° | 176.6° |
C3 | N2 | C7 | H17 | 164.5° | 163.5° |
N2 | C3 | C9 | H19 | 161.6° | 166.2° |
C3 | N2 | C12 | H20 | 68.0° | 169.1° |
C3 | N2 | C12 | H21 | 172.0° | 49.1° |
C3 | N2 | C12 | H22 | 52.0° | 70.9° |
O10 | C9 | C3 | H19 | 163.3° | 158.3° |
O10 | C9 | C3 | C4 | 156.6° | 149.1° |
O10 | C9 | C3 | H11 | 85.0° | 86.9° |
O11 | C5 | C4 | H14 | 118.0° | 119.9° |
O11 | C5 | C4 | C3 | 85.6° | 66.0° |
O11 | C5 | C4 | H12 | 34.6° | 174.2° |
O11 | C5 | C4 | H13 | 154.4° | 53.8° |
O11 | C5 | C6 | H15 | 33.7° | 174.6° |
O11 | C5 | C6 | H16 | 153.5° | 54.1° |
C5 | C4 | C3 | C9 | 58.4° | 48.2° |
C5 | C4 | C3 | H12 | 120.1° | 119.8° |
C5 | C4 | C3 | H13 | 120.1° | 119.9° |
C5 | C4 | C3 | H11 | 176.6° | 172.3° |
C5 | C4 | H12 | H13 | 119.7° | 120.4° |
C4 | C5 | C6 | H15 | 153.1° | 65.3° |
C4 | C5 | C6 | H16 | 87.1° | 174.1° |
C9 | C3 | C4 | H11 | 118.2° | 124.0° |
C9 | C3 | C4 | H12 | 61.7° | 168.1° |
C9 | C3 | C4 | H13 | 178.5° | 71.7° |
C3 | C9 | C8 | H18 | 134.0° | 139.4° |
C3 | C4 | H12 | H13 | 119.7° | 120.2° |
C3 | C4 | C5 | H14 | 156.4° | 174.0° |
C4 | C3 | C9 | H19 | 40.1° | 52.6° |
S37 | C31 | C34 | C35 | 0.8° | 0.0° |
C31 | S37 | C36 | C35 | 0.5° | 0.0° |
S37 | C31 | C34 | H1 | 179.2° | 180.0° |
C31 | S37 | C36 | H3 | 179.6° | 179.9° |
C34 | C31 | S37 | C36 | 0.7° | 0.0° |
C31 | C34 | C35 | H1 | 180.0° | 180.0° |
C31 | C34 | C35 | C36 | 0.5° | 0.0° |
C31 | C34 | C35 | H2 | 179.5° | 180.0° |
S37 | C36 | C35 | C34 | 0.1° | 0.0° |
S37 | C36 | C35 | H3 | 180.0° | 180.0° |
S37 | C36 | C35 | H2 | 179.9° | 180.0° |
C34 | C35 | C36 | H2 | 180.0° | 180.0° |
C34 | C35 | C36 | H3 | 179.9° | 180.0° |
C36 | C35 | C34 | H1 | 179.5° | 180.0° |
H1 | C34 | C35 | H2 | 0.5° | 0.0° |
H2 | C35 | C36 | H3 | 0.1° | 0.1° |
H4 | C41 | C42 | H5 | 0.5° | 0.0° |
H5 | C42 | C43 | H6 | 0.1° | 0.1° |
H8 | C1 | H9 | H10 | 120.0° | 120.0° |
H11 | C3 | C4 | H12 | 56.5° | 67.9° |
H11 | C3 | C4 | H13 | 63.3° | 52.3° |
H11 | C3 | C9 | H19 | 78.4° | 71.4° |
H12 | C4 | C5 | H14 | 83.5° | 54.2° |
H13 | C4 | C5 | H14 | 36.3° | 66.1° |
H14 | C5 | C6 | H15 | 85.6° | 54.8° |
H14 | C5 | C6 | H16 | 34.3° | 65.8° |
H15 | C6 | C7 | H17 | 60.4° | 67.5° |
H16 | C6 | C7 | H17 | 59.4° | 52.8° |
H17 | C7 | C8 | H18 | 77.8° | 71.0° |
H18 | C8 | C9 | H19 | 0.4° | 0.4° |
H20 | C12 | H21 | H22 | 120.0° | 120.0° |