4S2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C29 | doub | 1.39Å | 1.41Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.45Å | Aromatic |
C29 | C30 | sing | 1.37Å | 1.44Å | Aromatic |
C27 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
C30 | C25 | doub | 1.41Å | 1.43Å | Aromatic |
C24 | C25 | sing | 1.40Å | 1.42Å | Aromatic |
C24 | S23 | sing | 1.76Å | 1.76Å | Aromatic |
C25 | N26 | sing | 1.35Å | 1.40Å | Aromatic |
S23 | C10 | sing | 1.76Å | 1.74Å | Aromatic |
N26 | C10 | doub | 1.29Å | 1.35Å | Aromatic |
C10 | C06 | sing | 1.47Å | 1.48Å | |
O09 | C05 | doub | 1.22Å | 1.26Å | |
C06 | C05 | sing | 1.41Å | 1.52Å | |
C06 | C01 | doub | 1.40Å | 1.39Å | |
C05 | N04 | sing | 1.35Å | 1.39Å | |
N07 | C01 | sing | 1.38Å | 1.41Å | |
N07 | C11 | sing | 1.47Å | 1.47Å | |
C01 | N02 | sing | 1.33Å | 1.37Å | |
C15 | C11 | sing | 1.55Å | 1.54Å | |
C15 | C14 | sing | 1.54Å | 1.53Å | |
C11 | C12 | sing | 1.55Å | 1.54Å | |
N04 | C03 | sing | 1.36Å | 1.42Å | |
O19 | C18 | sing | 1.43Å | 1.43Å | |
N02 | C03 | doub | 1.32Å | 1.29Å | |
C14 | C18 | sing | 1.53Å | 1.54Å | |
C14 | C13 | sing | 1.54Å | 1.53Å | |
C03 | N08 | sing | 1.37Å | 1.39Å | |
C12 | C13 | sing | 1.54Å | 1.55Å | |
C12 | O16 | sing | 1.43Å | 1.42Å | |
C13 | O17 | sing | 1.43Å | 1.45Å | |
N08 | C20 | sing | 1.46Å | 1.44Å | |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C20 | C22 | sing | 1.53Å | 1.52Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
N04 | H1 | sing | 0.97Å | 1.00Å | |
N08 | H3 | sing | 0.97Å | 1.00Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
O16 | H10 | sing | 0.97Å | 0.95Å | |
O17 | H11 | sing | 0.97Å | 0.95Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
O19 | H14 | sing | 0.97Å | 0.95Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C21 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.08Å | 1.08Å | |
C28 | H21 | sing | 1.08Å | 1.08Å | |
C29 | H22 | sing | 1.08Å | 1.08Å | |
C30 | H23 | sing | 1.08Å | 1.08Å | |
N07 | H2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C29 | C28 | C27 | 119.7° | 120.0° |
C28 | C29 | C30 | 119.1° | 120.6° |
C29 | C28 | H21 | 120.2° | 120.0° |
C28 | C29 | H22 | 120.5° | 119.6° |
C28 | C27 | C24 | 120.3° | 120.2° |
C28 | C27 | H20 | 119.9° | 119.9° |
C27 | C28 | H21 | 120.1° | 120.0° |
C29 | C30 | C25 | 121.8° | 120.4° |
C30 | C29 | H22 | 120.4° | 119.7° |
C29 | C30 | H23 | 119.1° | 119.7° |
C27 | C24 | C25 | 120.7° | 120.3° |
C27 | C24 | S23 | 130.0° | 131.2° |
C24 | C27 | H20 | 119.8° | 119.8° |
C30 | C25 | C24 | 118.4° | 118.4° |
C30 | C25 | N26 | 127.3° | 128.7° |
C25 | C30 | H23 | 119.1° | 119.8° |
C25 | C24 | S23 | 109.3° | 108.5° |
C24 | C25 | N26 | 114.2° | 112.9° |
C24 | S23 | C10 | 90.5° | 90.5° |
C25 | N26 | C10 | 111.9° | 117.8° |
S23 | C10 | N26 | 113.9° | 110.3° |
S23 | C10 | C06 | 120.6° | 124.9° |
N26 | C10 | C06 | 125.1° | 124.8° |
C10 | C06 | C05 | 120.1° | 120.8° |
C10 | C06 | C01 | 121.9° | 120.8° |
O09 | C05 | C06 | 126.0° | 120.7° |
O09 | C05 | N04 | 119.1° | 120.6° |
C05 | C06 | C01 | 118.0° | 118.4° |
C06 | C05 | N04 | 114.9° | 118.6° |
C06 | C01 | N07 | 126.4° | 120.2° |
C06 | C01 | N02 | 121.3° | 119.5° |
C05 | N04 | C03 | 122.7° | 120.2° |
C05 | N04 | H1 | 118.7° | 119.9° |
C01 | N07 | C11 | 137.3° | 120.0° |
N07 | C01 | N02 | 112.3° | 120.3° |
C01 | N07 | H2 | 102.2° | 120.0° |
N07 | C11 | C15 | 111.8° | 110.8° |
N07 | C11 | C12 | 114.6° | 110.7° |
N07 | C11 | H4 | 111.1° | 110.6° |
C11 | N07 | H2 | 102.1° | 119.9° |
C01 | N02 | C03 | 123.1° | 121.4° |
C11 | C15 | C14 | 103.2° | 104.2° |
C15 | C11 | C12 | 98.4° | 102.8° |
C15 | C11 | H4 | 110.2° | 111.0° |
C11 | C15 | H8 | 111.0° | 110.5° |
C11 | C15 | H9 | 111.0° | 110.4° |
C15 | C14 | C18 | 116.8° | 110.0° |
C15 | C14 | C13 | 105.8° | 106.6° |
C15 | C14 | H7 | 106.6° | 110.1° |
C14 | C15 | H8 | 111.0° | 110.5° |
C14 | C15 | H9 | 111.0° | 110.5° |
C11 | C12 | C13 | 104.9° | 104.2° |
C11 | C12 | O16 | 112.3° | 110.5° |
C12 | C11 | H4 | 110.1° | 110.7° |
C11 | C12 | H5 | 109.2° | 110.4° |
N04 | C03 | N02 | 120.1° | 121.8° |
N04 | C03 | N08 | 119.9° | 119.0° |
C03 | N04 | H1 | 118.6° | 119.9° |
O19 | C18 | C14 | 108.2° | 109.4° |
O19 | C18 | H12 | 109.8° | 109.5° |
O19 | C18 | H13 | 109.8° | 109.5° |
C18 | O19 | H14 | 109.5° | 113.9° |
N02 | C03 | N08 | 120.0° | 119.1° |
C18 | C14 | C13 | 113.9° | 110.0° |
C18 | C14 | H7 | 106.5° | 110.0° |
C14 | C18 | H12 | 109.8° | 109.5° |
C14 | C18 | H13 | 109.8° | 109.5° |
C14 | C13 | C12 | 104.2° | 106.6° |
C14 | C13 | O17 | 109.1° | 110.0° |
C14 | C13 | H6 | 108.7° | 110.1° |
C13 | C14 | H7 | 106.6° | 110.1° |
C03 | N08 | C20 | 133.6° | 119.9° |
C03 | N08 | H3 | 113.2° | 120.1° |
C13 | C12 | O16 | 110.2° | 110.5° |
C12 | C13 | O17 | 116.3° | 110.0° |
C13 | C12 | H5 | 109.1° | 110.5° |
C12 | C13 | H6 | 108.4° | 110.0° |
O16 | C12 | H5 | 111.0° | 110.6° |
C12 | O16 | H10 | 109.5° | 114.0° |
O17 | C13 | H6 | 109.8° | 110.0° |
C13 | O17 | H11 | 109.5° | 114.0° |
N08 | C20 | C21 | 118.9° | 117.5° |
N08 | C20 | C22 | 114.3° | 117.5° |
C20 | N08 | H3 | 113.2° | 120.0° |
N08 | C20 | H15 | 117.9° | 115.6° |
C21 | C20 | C22 | 59.9° | 60.0° |
C20 | C21 | C22 | 59.9° | 60.0° |
C21 | C20 | H15 | 116.3° | 117.5° |
C20 | C21 | H16 | 120.0° | 117.5° |
C20 | C21 | H17 | 120.0° | 117.6° |
C20 | C22 | C21 | 60.2° | 60.0° |
C22 | C20 | H15 | 116.4° | 117.5° |
C20 | C22 | H18 | 120.0° | 117.5° |
C20 | C22 | H19 | 120.0° | 117.5° |
C22 | C21 | H16 | 120.0° | 117.5° |
C22 | C21 | H17 | 120.0° | 117.5° |
C21 | C22 | H18 | 120.0° | 117.5° |
C21 | C22 | H19 | 120.0° | 117.5° |
H8 | C15 | H9 | 109.5° | 110.6° |
H12 | C18 | H13 | 109.5° | 109.5° |
H16 | C21 | H17 | 109.4° | 115.5° |
H18 | C22 | H19 | 109.4° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C29 | C28 | C27 | H21 | 180.0° | 179.6° |
C28 | C29 | C30 | H22 | 180.0° | 179.6° |
C29 | C28 | C27 | C24 | 1.4° | 0.0° |
C28 | C29 | C30 | C25 | 1.5° | 0.6° |
C29 | C28 | C27 | H20 | 178.5° | 180.0° |
C28 | C29 | C30 | H23 | 178.5° | 180.0° |
C27 | C28 | C29 | C30 | 2.8° | 0.4° |
C28 | C27 | C24 | H20 | 180.0° | 180.0° |
C28 | C27 | C24 | C25 | 1.3° | 0.0° |
C28 | C27 | C24 | S23 | 178.5° | 179.7° |
C27 | C28 | C29 | H22 | 177.3° | 180.0° |
C29 | C30 | C25 | H23 | 180.0° | 179.4° |
C29 | C30 | C25 | C24 | 1.2° | 0.6° |
C29 | C30 | C25 | N26 | 173.9° | 179.7° |
C30 | C29 | C28 | H21 | 177.2° | 180.0° |
C27 | C24 | C25 | C30 | 2.6° | 0.2° |
C27 | C24 | C25 | S23 | 177.7° | 179.8° |
C27 | C24 | C25 | N26 | 173.1° | 180.0° |
C27 | C24 | S23 | C10 | 172.7° | 179.7° |
C24 | C27 | C28 | H21 | 178.6° | 179.7° |
C30 | C25 | C24 | N26 | 175.7° | 179.8° |
C30 | C25 | C24 | S23 | 179.7° | 180.0° |
C30 | C25 | N26 | C10 | 176.9° | 179.9° |
C25 | C30 | C29 | H22 | 178.6° | 179.7° |
C25 | C24 | S23 | C10 | 4.7° | 0.0° |
C24 | C25 | N26 | C10 | 1.6° | 0.4° |
C25 | C24 | C27 | H20 | 178.7° | 180.0° |
C24 | C25 | C30 | H23 | 178.8° | 180.0° |
S23 | C24 | C25 | N26 | 4.6° | 0.2° |
C24 | S23 | C10 | N26 | 4.1° | 0.2° |
C24 | S23 | C10 | C06 | 169.1° | 180.0° |
S23 | C24 | C27 | H20 | 1.5° | 0.3° |
C25 | N26 | C10 | S23 | 2.2° | 0.4° |
C25 | N26 | C10 | C06 | 170.6° | 179.8° |
N26 | C25 | C30 | H23 | 6.1° | 0.3° |
S23 | C10 | N26 | C06 | 172.8° | 179.8° |
S23 | C10 | C06 | C05 | 10.3° | 6.2° |
S23 | C10 | C06 | C01 | 168.9° | 173.8° |
N26 | C10 | C06 | C05 | 177.3° | 174.1° |
N26 | C10 | C06 | C01 | 3.5° | 5.9° |
C10 | C06 | C05 | O09 | 2.1° | 0.1° |
C10 | C06 | C05 | C01 | 179.2° | 180.0° |
C10 | C06 | C05 | N04 | 179.1° | 180.0° |
C10 | C06 | C01 | N07 | 1.5° | 0.3° |
C10 | C06 | C01 | N02 | 179.1° | 180.0° |
O09 | C05 | C06 | N04 | 178.8° | 179.9° |
O09 | C05 | C06 | C01 | 178.6° | 179.9° |
O09 | C05 | N04 | C03 | 179.1° | 179.9° |
O09 | C05 | N04 | H1 | 0.9° | 0.1° |
C05 | C06 | C01 | N07 | 179.2° | 179.7° |
C05 | C06 | C01 | N02 | 0.1° | 0.0° |
C06 | C05 | N04 | C03 | 0.3° | 0.0° |
C06 | C05 | N04 | H1 | 179.7° | 180.0° |
C01 | C06 | C05 | N04 | 0.1° | 0.0° |
C06 | C01 | N07 | N02 | 179.4° | 179.7° |
C06 | C01 | N07 | C11 | 176.8° | 175.1° |
C06 | C01 | N02 | C03 | 0.3° | 0.0° |
C06 | C01 | N07 | H2 | 53.5° | 4.8° |
C05 | N04 | C03 | H1 | 180.0° | 180.0° |
C05 | N04 | C03 | N02 | 0.7° | 0.0° |
C05 | N04 | C03 | N08 | 178.4° | 179.9° |
C01 | N07 | C11 | H2 | 123.4° | 180.0° |
C01 | N07 | C11 | C15 | 148.2° | 160.2° |
C01 | N07 | C11 | C12 | 37.3° | 86.4° |
N07 | C01 | N02 | C03 | 179.7° | 179.7° |
C01 | N07 | C11 | H4 | 88.3° | 36.7° |
C11 | N07 | C01 | N02 | 3.8° | 4.6° |
N07 | C11 | C15 | C12 | 120.8° | 118.3° |
N07 | C11 | C15 | H4 | 124.0° | 123.3° |
N07 | C11 | C15 | C14 | 167.7° | 156.3° |
N07 | C11 | C12 | H4 | 126.1° | 123.1° |
N07 | C11 | C12 | C13 | 162.5° | 156.3° |
N07 | C11 | C12 | O16 | 77.9° | 85.0° |
N07 | C11 | C12 | H5 | 45.7° | 37.7° |
N07 | C11 | C15 | H8 | 48.7° | 37.6° |
N07 | C11 | C15 | H9 | 73.3° | 85.1° |
C01 | N02 | C03 | N04 | 0.7° | 0.0° |
C01 | N02 | C03 | N08 | 178.4° | 179.9° |
N02 | C01 | N07 | H2 | 127.1° | 175.5° |
C11 | C15 | C14 | H8 | 119.0° | 118.7° |
C11 | C15 | C14 | H9 | 119.0° | 118.6° |
C15 | C11 | C12 | H4 | 115.2° | 118.6° |
C11 | C15 | C14 | C18 | 161.2° | 142.9° |
C11 | C15 | C14 | C13 | 33.2° | 23.7° |
C15 | C11 | C12 | C13 | 43.7° | 37.9° |
C15 | C11 | C12 | O16 | 163.4° | 156.7° |
C15 | C11 | C12 | H5 | 73.0° | 80.7° |
C11 | C15 | C14 | H7 | 79.9° | 95.7° |
C11 | C15 | H8 | H9 | 122.9° | 122.6° |
C15 | C11 | N07 | H2 | 24.8° | 19.7° |
C14 | C15 | C11 | C12 | 46.8° | 38.0° |
C15 | C14 | C18 | O19 | 86.9° | 67.9° |
C15 | C14 | C18 | C13 | 124.0° | 117.1° |
C15 | C14 | C18 | H7 | 118.9° | 121.5° |
C15 | C14 | C13 | H7 | 113.2° | 119.4° |
C15 | C14 | C13 | C12 | 5.4° | 0.1° |
C15 | C14 | C13 | O17 | 130.2° | 119.3° |
C14 | C15 | C11 | H4 | 68.3° | 80.4° |
C15 | C14 | C13 | H6 | 110.1° | 119.3° |
C14 | C15 | H8 | H9 | 122.9° | 122.6° |
C15 | C14 | C18 | H12 | 32.9° | 172.1° |
C15 | C14 | C18 | H13 | 153.3° | 52.1° |
C11 | C12 | C13 | C14 | 24.3° | 23.5° |
C11 | C12 | C13 | O16 | 121.0° | 118.7° |
C11 | C12 | C13 | H5 | 116.9° | 118.6° |
C11 | C12 | O16 | H5 | 122.6° | 122.6° |
C11 | C12 | C13 | O17 | 95.8° | 95.7° |
C11 | C12 | C13 | H6 | 140.0° | 142.9° |
C12 | C11 | C15 | H8 | 72.2° | 80.7° |
C12 | C11 | C15 | H9 | 165.8° | 156.6° |
C11 | C12 | O16 | H10 | 180.0° | 180.0° |
C12 | C11 | N07 | H2 | 86.1° | 93.6° |
N04 | C03 | N02 | N08 | 177.7° | 180.0° |
N04 | C03 | N08 | C20 | 14.5° | 180.0° |
N04 | C03 | N08 | H3 | 165.5° | 0.1° |
O19 | C18 | C14 | H12 | 119.8° | 120.0° |
O19 | C18 | C14 | H13 | 119.8° | 120.0° |
O19 | C18 | C14 | C13 | 149.1° | 175.0° |
O19 | C18 | C14 | H7 | 32.0° | 53.6° |
O19 | C18 | H12 | H13 | 120.6° | 120.0° |
N02 | C03 | N08 | C20 | 167.8° | 0.0° |
N02 | C03 | N04 | H1 | 179.3° | 180.0° |
N02 | C03 | N08 | H3 | 12.2° | 179.9° |
C18 | C14 | C13 | H7 | 117.1° | 121.4° |
C18 | C14 | C13 | C12 | 135.1° | 119.3° |
C18 | C14 | C13 | O17 | 100.1° | 121.5° |
C18 | C14 | C13 | H6 | 19.6° | 0.1° |
C18 | C14 | C15 | H8 | 42.2° | 24.2° |
C18 | C14 | C15 | H9 | 79.8° | 98.5° |
C14 | C18 | H12 | H13 | 120.6° | 120.0° |
C14 | C18 | O19 | H14 | 180.0° | 180.0° |
C14 | C13 | C12 | O17 | 120.1° | 119.2° |
C14 | C13 | C12 | H6 | 115.7° | 119.4° |
C14 | C13 | C12 | O16 | 145.4° | 142.3° |
C14 | C13 | O17 | H6 | 119.0° | 121.4° |
C14 | C13 | C12 | H5 | 92.6° | 95.1° |
C13 | C14 | C15 | H8 | 85.8° | 95.0° |
C13 | C14 | C15 | H9 | 152.2° | 142.3° |
C14 | C13 | O17 | H11 | 180.0° | 178.6° |
C13 | C14 | C18 | H12 | 91.1° | 55.0° |
C13 | C14 | C18 | H13 | 29.3° | 65.0° |
C03 | N08 | C20 | H3 | 180.0° | 179.9° |
C03 | N08 | C20 | C21 | 150.6° | 155.0° |
C03 | N08 | C20 | C22 | 141.6° | 136.4° |
N08 | C03 | N04 | H1 | 1.6° | 0.0° |
C03 | N08 | C20 | H15 | 0.7° | 9.4° |
C13 | C12 | O16 | H5 | 120.9° | 122.6° |
C12 | C13 | O17 | H6 | 123.5° | 121.4° |
C13 | C12 | C11 | H4 | 71.5° | 80.6° |
C12 | C13 | C14 | H7 | 107.8° | 119.3° |
C13 | C12 | O16 | H10 | 63.5° | 65.2° |
C12 | C13 | O17 | H11 | 62.5° | 61.5° |
O16 | C12 | C13 | O17 | 25.3° | 23.0° |
O16 | C12 | C11 | H4 | 48.2° | 38.1° |
O16 | C12 | C13 | H6 | 98.9° | 98.4° |
O17 | C13 | C12 | H5 | 147.3° | 145.7° |
O17 | C13 | C14 | H7 | 17.1° | 0.1° |
N08 | C20 | C21 | C22 | 102.9° | 107.5° |
N08 | C20 | C21 | H15 | 150.4° | 145.0° |
N08 | C20 | C22 | H15 | 142.9° | 145.1° |
N08 | C20 | C21 | H16 | 6.5° | 0.1° |
N08 | C20 | C21 | H17 | 147.6° | 145.1° |
N08 | C20 | C22 | H18 | 139.9° | 145.0° |
N08 | C20 | C22 | H19 | 1.0° | 0.0° |
C21 | C20 | C22 | H15 | 106.5° | 107.4° |
C20 | C21 | C22 | H16 | 109.4° | 107.6° |
C20 | C21 | C22 | H17 | 109.4° | 107.6° |
C21 | C20 | N08 | H3 | 29.4° | 25.1° |
C20 | C21 | H16 | H17 | 144.8° | 145.8° |
C21 | C20 | C22 | H18 | 109.5° | 107.5° |
C21 | C20 | C22 | H19 | 109.6° | 107.5° |
C22 | C20 | N08 | H3 | 38.4° | 43.5° |
C20 | C22 | H18 | H19 | 144.6° | 145.6° |
C22 | C21 | H16 | H17 | 144.8° | 145.5° |
C21 | C22 | H18 | H19 | 144.6° | 145.7° |
H3 | N08 | C20 | H15 | 179.3° | 170.7° |
H4 | C11 | C12 | H5 | 171.8° | 160.7° |
H4 | C11 | C15 | H8 | 172.7° | 160.9° |
H4 | C11 | C15 | H9 | 50.6° | 38.2° |
H4 | C11 | N07 | H2 | 148.3° | 143.3° |
H5 | C12 | C13 | H6 | 23.1° | 24.3° |
H5 | C12 | O16 | H10 | 57.4° | 57.4° |
H6 | C13 | C14 | H7 | 136.7° | 121.3° |
H6 | C13 | O17 | H11 | 61.0° | 59.9° |
H7 | C14 | C15 | H8 | 161.0° | 145.6° |
H7 | C14 | C15 | H9 | 39.1° | 22.9° |
H7 | C14 | C18 | H12 | 151.8° | 66.4° |
H7 | C14 | C18 | H13 | 87.8° | 173.6° |
H12 | C18 | O19 | H14 | 60.2° | 60.0° |
H13 | C18 | O19 | H14 | 60.2° | 60.0° |
H15 | C20 | C21 | H16 | 143.9° | 145.1° |
H15 | C20 | C21 | H17 | 2.8° | 0.1° |
H15 | C20 | C22 | H18 | 3.0° | 0.1° |
H15 | C20 | C22 | H19 | 143.9° | 145.1° |
H16 | C21 | C22 | H18 | 141.0° | 145.0° |
H16 | C21 | C22 | H19 | 0.1° | 0.1° |
H17 | C21 | C22 | H18 | 0.1° | 0.1° |
H17 | C21 | C22 | H19 | 141.0° | 145.0° |
H20 | C27 | C28 | H21 | 1.5° | 0.3° |
H21 | C28 | C29 | H22 | 2.8° | 0.3° |
H22 | C29 | C30 | H23 | 1.5° | 0.3° |