4O6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | O16 | sing | 1.43Å | 1.43Å | |
C17 | C20 | sing | 1.53Å | 1.51Å | |
O16 | C13 | sing | 1.43Å | 1.42Å | |
C20 | N09 | sing | 1.47Å | 1.47Å | |
C13 | C10 | sing | 1.53Å | 1.51Å | |
N09 | C10 | sing | 1.47Å | 1.47Å | |
N09 | C07 | sing | 1.35Å | 1.35Å | |
O08 | C07 | doub | 1.21Å | 1.22Å | |
C07 | C05 | sing | 1.51Å | 1.53Å | |
C05 | C01 | sing | 1.53Å | 1.52Å | |
C05 | N23 | sing | 1.46Å | 1.47Å | |
N23 | C24 | sing | 1.47Å | 1.48Å | |
N23 | C52 | sing | 1.34Å | 1.35Å | |
O53 | C52 | doub | 1.21Å | 1.22Å | |
C24 | C27 | sing | 1.55Å | 1.52Å | |
C52 | C30 | sing | 1.51Å | 1.53Å | |
C27 | C30 | sing | 1.55Å | 1.53Å | |
N32 | C30 | sing | 1.46Å | 1.46Å | |
N32 | S34 | sing | 1.66Å | 1.62Å | |
O36 | S34 | doub | 1.42Å | 1.44Å | |
S34 | C37 | sing | 1.76Å | 1.76Å | |
S34 | O35 | doub | 1.42Å | 1.44Å | |
C37 | C39 | doub | 1.33Å | 1.33Å | |
C50 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
C50 | C41 | sing | 1.40Å | 1.40Å | Aromatic |
C39 | C41 | sing | 1.48Å | 1.47Å | |
C48 | C46 | sing | 1.38Å | 1.38Å | Aromatic |
C41 | C42 | doub | 1.40Å | 1.40Å | Aromatic |
C46 | CL1 | sing | 1.74Å | 1.75Å | |
C46 | C44 | doub | 1.38Å | 1.38Å | Aromatic |
C42 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C05 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C17 | H10 | sing | 1.09Å | 1.10Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C24 | H13 | sing | 1.09Å | 1.10Å | |
C24 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C27 | H16 | sing | 1.09Å | 1.10Å | |
C30 | H17 | sing | 1.09Å | 1.10Å | |
N32 | H18 | sing | 0.97Å | 1.00Å | |
C37 | H19 | sing | 1.08Å | 1.08Å | |
C39 | H20 | sing | 1.08Å | 1.08Å | |
C42 | H21 | sing | 1.08Å | 1.08Å | |
C44 | H22 | sing | 1.08Å | 1.08Å | |
C48 | H23 | sing | 1.08Å | 1.08Å | |
C50 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O16 | C17 | C20 | 111.8° | 109.3° |
C17 | O16 | C13 | 109.6° | 114.2° |
O16 | C17 | H9 | 108.9° | 109.5° |
O16 | C17 | H10 | 108.9° | 109.5° |
C17 | C20 | N09 | 110.3° | 108.6° |
C20 | C17 | H9 | 108.9° | 109.6° |
C20 | C17 | H10 | 108.9° | 109.4° |
C17 | C20 | H11 | 109.3° | 109.7° |
C17 | C20 | H12 | 109.3° | 109.7° |
O16 | C13 | C10 | 111.4° | 109.2° |
O16 | C13 | H7 | 109.0° | 109.5° |
O16 | C13 | H8 | 109.0° | 109.6° |
C20 | N09 | C10 | 113.7° | 118.0° |
C20 | N09 | C07 | 122.1° | 121.0° |
N09 | C20 | H11 | 109.2° | 109.8° |
N09 | C20 | H12 | 109.3° | 109.4° |
C13 | C10 | N09 | 110.3° | 108.4° |
C13 | C10 | H5 | 109.3° | 109.7° |
C13 | C10 | H6 | 109.3° | 109.8° |
C10 | C13 | H7 | 109.0° | 109.5° |
C10 | C13 | H8 | 109.0° | 109.5° |
C10 | N09 | C07 | 124.1° | 121.0° |
N09 | C10 | H5 | 109.3° | 109.7° |
N09 | C10 | H6 | 109.3° | 109.7° |
N09 | C07 | O08 | 121.5° | 120.0° |
N09 | C07 | C05 | 118.4° | 120.0° |
O08 | C07 | C05 | 120.1° | 120.0° |
C07 | C05 | C01 | 111.3° | 109.5° |
C07 | C05 | N23 | 110.0° | 109.5° |
C07 | C05 | H4 | 107.4° | 109.5° |
C01 | C05 | N23 | 112.3° | 109.5° |
C05 | C01 | H1 | 109.5° | 109.5° |
C05 | C01 | H2 | 109.4° | 109.5° |
C05 | C01 | H3 | 109.5° | 109.5° |
C01 | C05 | H4 | 107.5° | 109.5° |
C05 | N23 | C24 | 123.9° | 124.4° |
C05 | N23 | C52 | 123.7° | 124.4° |
N23 | C05 | H4 | 108.1° | 109.5° |
C24 | N23 | C52 | 112.2° | 111.3° |
N23 | C24 | C27 | 103.1° | 105.5° |
N23 | C24 | H13 | 111.0° | 110.2° |
N23 | C24 | H14 | 111.0° | 110.2° |
N23 | C52 | O53 | 125.8° | 125.0° |
N23 | C52 | C30 | 107.3° | 110.1° |
O53 | C52 | C30 | 126.9° | 124.9° |
C24 | C27 | C30 | 101.7° | 101.8° |
C27 | C24 | H13 | 111.0° | 110.3° |
C27 | C24 | H14 | 111.0° | 110.2° |
C24 | C27 | H15 | 111.4° | 111.0° |
C24 | C27 | H16 | 111.4° | 110.9° |
C52 | C30 | C27 | 103.4° | 104.2° |
C52 | C30 | N32 | 113.5° | 110.8° |
C52 | C30 | H17 | 108.1° | 110.3° |
C27 | C30 | N32 | 114.6° | 110.5° |
C30 | C27 | H15 | 111.4° | 111.0° |
C30 | C27 | H16 | 111.4° | 111.0° |
C27 | C30 | H17 | 108.0° | 110.5° |
C30 | N32 | S34 | 119.9° | 120.0° |
N32 | C30 | H17 | 108.9° | 110.4° |
C30 | N32 | H18 | 106.8° | 120.0° |
N32 | S34 | O36 | 106.1° | 106.4° |
N32 | S34 | C37 | 107.8° | 107.2° |
N32 | S34 | O35 | 106.4° | 106.4° |
S34 | N32 | H18 | 106.8° | 120.0° |
O36 | S34 | C37 | 108.1° | 106.5° |
O36 | S34 | O35 | 119.8° | 123.1° |
C37 | S34 | O35 | 108.0° | 106.4° |
S34 | C37 | C39 | 120.7° | 120.0° |
S34 | C37 | H19 | 119.6° | 120.0° |
C37 | C39 | C41 | 126.8° | 120.0° |
C39 | C37 | H19 | 119.7° | 120.0° |
C37 | C39 | H20 | 116.6° | 120.0° |
C48 | C50 | C41 | 121.3° | 119.9° |
C50 | C48 | C46 | 119.1° | 120.1° |
C50 | C48 | H23 | 120.4° | 119.9° |
C48 | C50 | H24 | 119.3° | 120.1° |
C50 | C41 | C39 | 122.9° | 120.1° |
C50 | C41 | C42 | 117.6° | 119.7° |
C41 | C50 | H24 | 119.4° | 120.0° |
C39 | C41 | C42 | 119.5° | 120.1° |
C41 | C39 | H20 | 116.6° | 120.0° |
C48 | C46 | CL1 | 119.4° | 119.8° |
C48 | C46 | C44 | 121.3° | 120.3° |
C46 | C48 | H23 | 120.5° | 119.9° |
C41 | C42 | C44 | 121.5° | 119.9° |
C41 | C42 | H21 | 119.3° | 120.1° |
CL1 | C46 | C44 | 119.3° | 119.9° |
C46 | C44 | C42 | 119.2° | 120.1° |
C46 | C44 | H22 | 120.4° | 120.0° |
C44 | C42 | H21 | 119.3° | 120.0° |
C42 | C44 | H22 | 120.4° | 119.9° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.4° | 109.4° |
H2 | C01 | H3 | 109.5° | 109.5° |
H5 | C10 | H6 | 109.5° | 109.7° |
H7 | C13 | H8 | 109.5° | 109.5° |
H9 | C17 | H10 | 109.5° | 109.5° |
H11 | C20 | H12 | 109.5° | 109.7° |
H13 | C24 | H14 | 109.5° | 110.3° |
H15 | C27 | H16 | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O16 | C17 | C20 | H9 | 120.4° | 120.0° |
O16 | C17 | C20 | H10 | 120.3° | 119.9° |
O16 | C17 | C20 | N09 | 54.0° | 52.1° |
C17 | O16 | C13 | C10 | 62.2° | 62.5° |
C17 | O16 | C13 | H7 | 58.1° | 177.6° |
C17 | O16 | C13 | H8 | 177.5° | 57.4° |
O16 | C17 | H9 | H10 | 118.9° | 120.0° |
O16 | C17 | C20 | H11 | 66.1° | 172.0° |
O16 | C17 | C20 | H12 | 174.2° | 67.4° |
C20 | C17 | O16 | C13 | 61.4° | 62.4° |
C17 | C20 | N09 | H11 | 120.1° | 119.9° |
C17 | C20 | N09 | H12 | 120.1° | 119.7° |
C17 | C20 | N09 | C10 | 48.5° | 50.2° |
C17 | C20 | N09 | C07 | 135.1° | 129.5° |
C20 | C17 | H9 | H10 | 118.9° | 120.0° |
C17 | C20 | H11 | H12 | 119.6° | 120.5° |
O16 | C13 | C10 | H7 | 120.3° | 119.9° |
O16 | C13 | C10 | H8 | 120.3° | 120.0° |
O16 | C13 | C10 | N09 | 55.8° | 52.3° |
O16 | C13 | C10 | H5 | 175.9° | 67.4° |
O16 | C13 | C10 | H6 | 64.3° | 172.1° |
O16 | C13 | H7 | H8 | 119.2° | 120.2° |
C13 | O16 | C17 | H9 | 178.3° | 177.5° |
C13 | O16 | C17 | H10 | 58.9° | 57.4° |
C20 | N09 | C10 | C13 | 49.4° | 50.2° |
C20 | N09 | C10 | C07 | 176.4° | 179.7° |
C20 | N09 | C07 | O08 | 2.3° | 175.8° |
C20 | N09 | C07 | C05 | 179.1° | 4.1° |
C20 | N09 | C10 | H5 | 169.4° | 69.5° |
C20 | N09 | C10 | H6 | 70.8° | 170.1° |
N09 | C20 | C17 | H9 | 174.4° | 172.1° |
N09 | C20 | C17 | H10 | 66.3° | 67.8° |
N09 | C20 | H11 | H12 | 119.6° | 120.2° |
C13 | C10 | N09 | H5 | 120.1° | 119.7° |
C13 | C10 | N09 | H6 | 120.1° | 119.8° |
C13 | C10 | N09 | C07 | 134.2° | 129.4° |
C13 | C10 | H5 | H6 | 119.6° | 120.6° |
C10 | C13 | H7 | H8 | 119.1° | 120.1° |
C10 | N09 | C07 | O08 | 178.5° | 4.6° |
C10 | N09 | C07 | C05 | 3.0° | 175.5° |
N09 | C10 | H5 | H6 | 119.6° | 120.5° |
N09 | C10 | C13 | H7 | 64.4° | 172.2° |
N09 | C10 | C13 | H8 | 176.1° | 67.7° |
C10 | N09 | C20 | H11 | 71.7° | 170.1° |
C10 | N09 | C20 | H12 | 168.6° | 69.5° |
N09 | C07 | O08 | C05 | 178.5° | 179.9° |
N09 | C07 | C05 | C01 | 85.3° | 76.4° |
N09 | C07 | C05 | N23 | 149.6° | 163.6° |
N09 | C07 | C05 | H4 | 32.1° | 43.6° |
C07 | N09 | C10 | H5 | 14.1° | 110.9° |
C07 | N09 | C10 | H6 | 105.6° | 9.6° |
C07 | N09 | C20 | H11 | 104.8° | 9.5° |
C07 | N09 | C20 | H12 | 14.9° | 110.8° |
O08 | C07 | C05 | C01 | 93.2° | 103.6° |
O08 | C07 | C05 | N23 | 31.9° | 16.5° |
O08 | C07 | C05 | H4 | 149.4° | 136.4° |
C07 | C05 | C01 | N23 | 123.8° | 120.0° |
C07 | C05 | C01 | H4 | 117.3° | 120.0° |
C07 | C05 | N23 | H4 | 117.0° | 120.0° |
C07 | C05 | N23 | C24 | 86.9° | 120.0° |
C07 | C05 | N23 | C52 | 98.0° | 59.7° |
C07 | C05 | C01 | H1 | 180.0° | 55.1° |
C07 | C05 | C01 | H2 | 60.0° | 175.1° |
C07 | C05 | C01 | H3 | 60.0° | 64.9° |
C01 | C05 | N23 | H4 | 118.5° | 120.0° |
C01 | C05 | N23 | C24 | 37.6° | 120.0° |
C01 | C05 | N23 | C52 | 137.5° | 60.3° |
C05 | C01 | H1 | H2 | 120.0° | 120.0° |
C05 | C01 | H1 | H3 | 120.0° | 120.0° |
C05 | C01 | H2 | H3 | 120.0° | 120.0° |
C05 | N23 | C24 | C52 | 175.6° | 179.7° |
C05 | N23 | C52 | O53 | 3.2° | 0.5° |
C05 | N23 | C24 | C27 | 162.9° | 163.0° |
C05 | N23 | C52 | C30 | 175.8° | 179.4° |
N23 | C05 | C01 | H1 | 56.1° | 175.1° |
N23 | C05 | C01 | H2 | 63.8° | 64.9° |
N23 | C05 | C01 | H3 | 176.1° | 55.1° |
C05 | N23 | C24 | H13 | 43.9° | 44.0° |
C05 | N23 | C24 | H14 | 78.2° | 78.0° |
C24 | N23 | C52 | O53 | 178.8° | 179.3° |
N23 | C24 | C27 | H13 | 119.0° | 119.0° |
N23 | C24 | C27 | H14 | 119.0° | 119.0° |
C24 | N23 | C52 | C30 | 0.2° | 0.8° |
N23 | C24 | C27 | C30 | 32.8° | 25.4° |
C24 | N23 | C05 | H4 | 156.1° | 0.0° |
N23 | C24 | H13 | H14 | 123.0° | 122.0° |
N23 | C24 | C27 | H15 | 85.9° | 92.7° |
N23 | C24 | C27 | H16 | 151.5° | 143.5° |
N23 | C52 | O53 | C30 | 178.8° | 179.9° |
C52 | N23 | C24 | C27 | 21.6° | 17.3° |
N23 | C52 | C30 | C27 | 21.1° | 15.9° |
N23 | C52 | C30 | N32 | 145.9° | 134.7° |
C52 | N23 | C05 | H4 | 19.0° | 179.7° |
C52 | N23 | C24 | H13 | 140.5° | 136.3° |
C52 | N23 | C24 | H14 | 97.4° | 101.7° |
N23 | C52 | C30 | H17 | 93.3° | 102.8° |
O53 | C52 | C30 | C27 | 159.9° | 164.0° |
O53 | C52 | C30 | N32 | 35.2° | 45.2° |
O53 | C52 | C30 | H17 | 85.7° | 77.3° |
C24 | C27 | C30 | C52 | 32.9° | 24.6° |
C24 | C27 | C30 | H15 | 118.7° | 118.1° |
C24 | C27 | C30 | H16 | 118.8° | 118.1° |
C24 | C27 | C30 | N32 | 156.9° | 143.6° |
C27 | C24 | H13 | H14 | 122.9° | 122.0° |
C24 | C27 | H15 | H16 | 123.6° | 123.8° |
C24 | C27 | C30 | H17 | 81.6° | 93.9° |
C52 | C30 | C27 | N32 | 124.0° | 119.0° |
C52 | C30 | C27 | H17 | 114.4° | 118.5° |
C52 | C30 | N32 | H17 | 120.5° | 122.5° |
C52 | C30 | N32 | S34 | 115.0° | 100.0° |
C52 | C30 | C27 | H15 | 85.9° | 93.5° |
C52 | C30 | C27 | H16 | 151.6° | 142.7° |
C52 | C30 | N32 | H18 | 6.5° | 80.0° |
C27 | C30 | N32 | H17 | 121.1° | 122.5° |
C27 | C30 | N32 | S34 | 126.5° | 145.0° |
C30 | C27 | C24 | H13 | 151.8° | 144.4° |
C30 | C27 | C24 | H14 | 86.2° | 93.5° |
C30 | C27 | H15 | H16 | 123.6° | 123.8° |
C27 | C30 | N32 | H18 | 112.0° | 35.0° |
C30 | N32 | S34 | H18 | 121.4° | 180.0° |
C30 | N32 | S34 | O36 | 170.0° | 48.6° |
C30 | N32 | S34 | C37 | 74.3° | 65.0° |
C30 | N32 | S34 | O35 | 41.3° | 178.5° |
N32 | C30 | C27 | H15 | 38.2° | 25.5° |
N32 | C30 | C27 | H16 | 84.3° | 98.3° |
N32 | S34 | O36 | C37 | 115.5° | 114.1° |
N32 | S34 | O36 | O35 | 120.3° | 122.9° |
N32 | S34 | C37 | O35 | 114.6° | 113.5° |
N32 | S34 | C37 | C39 | 128.0° | 115.0° |
S34 | N32 | C30 | H17 | 5.5° | 22.5° |
N32 | S34 | C37 | H19 | 52.0° | 65.1° |
O36 | S34 | C37 | O35 | 131.0° | 132.9° |
O36 | S34 | C37 | C39 | 117.6° | 131.4° |
O36 | S34 | N32 | H18 | 68.5° | 131.4° |
O36 | S34 | C37 | H19 | 62.3° | 48.5° |
S34 | C37 | C39 | H19 | 180.0° | 179.9° |
S34 | C37 | C39 | C41 | 170.9° | 179.9° |
C37 | S34 | N32 | H18 | 47.1° | 115.0° |
S34 | C37 | C39 | H20 | 9.1° | 0.0° |
O35 | S34 | C37 | C39 | 13.4° | 1.5° |
O35 | S34 | N32 | H18 | 162.8° | 1.5° |
O35 | S34 | C37 | H19 | 166.6° | 178.6° |
C37 | C39 | C41 | C50 | 17.2° | 0.2° |
C37 | C39 | C41 | H20 | 180.0° | 180.0° |
C37 | C39 | C41 | C42 | 163.0° | 180.0° |
C48 | C50 | C41 | H24 | 180.0° | 179.6° |
C48 | C50 | C41 | C39 | 179.9° | 179.7° |
C50 | C48 | C46 | H23 | 180.0° | 179.8° |
C48 | C50 | C41 | C42 | 0.0° | 0.4° |
C50 | C48 | C46 | CL1 | 179.6° | 179.8° |
C50 | C48 | C46 | C44 | 0.2° | 0.2° |
C50 | C41 | C39 | C42 | 179.9° | 179.8° |
C41 | C50 | C48 | C46 | 0.4° | 0.4° |
C50 | C41 | C42 | C44 | 0.5° | 0.2° |
C50 | C41 | C39 | H20 | 162.8° | 179.8° |
C50 | C41 | C42 | H21 | 179.5° | 179.8° |
C41 | C50 | C48 | H23 | 179.6° | 179.8° |
C39 | C41 | C42 | C44 | 179.4° | 180.0° |
C41 | C39 | C37 | H19 | 9.1° | 0.0° |
C39 | C41 | C42 | H21 | 0.6° | 0.1° |
C39 | C41 | C50 | H24 | 0.1° | 0.2° |
C48 | C46 | CL1 | C44 | 179.8° | 179.9° |
C48 | C46 | C44 | C42 | 0.3° | 0.1° |
C48 | C46 | C44 | H22 | 179.7° | 180.0° |
C46 | C48 | C50 | H24 | 179.6° | 180.0° |
C41 | C42 | C44 | C46 | 0.7° | 0.1° |
C41 | C42 | C44 | H21 | 180.0° | 179.9° |
C42 | C41 | C39 | H20 | 17.0° | 0.1° |
C41 | C42 | C44 | H22 | 179.3° | 180.0° |
C42 | C41 | C50 | H24 | 180.0° | 180.0° |
CL1 | C46 | C44 | C42 | 179.9° | 180.0° |
CL1 | C46 | C44 | H22 | 0.1° | 0.1° |
CL1 | C46 | C48 | H23 | 0.4° | 0.0° |
C46 | C44 | C42 | H22 | 180.0° | 179.9° |
C46 | C44 | C42 | H21 | 179.3° | 180.0° |
C44 | C46 | C48 | H23 | 179.8° | 180.0° |
H1 | C01 | H2 | H3 | 120.0° | 119.9° |
H1 | C01 | C05 | H4 | 62.7° | 64.9° |
H2 | C01 | C05 | H4 | 177.4° | 55.1° |
H3 | C01 | C05 | H4 | 57.3° | 175.1° |
H5 | C10 | C13 | H7 | 55.7° | 52.5° |
H5 | C10 | C13 | H8 | 63.8° | 172.6° |
H6 | C10 | C13 | H7 | 175.4° | 68.0° |
H6 | C10 | C13 | H8 | 56.0° | 52.1° |
H9 | C17 | C20 | H11 | 54.3° | 67.9° |
H9 | C17 | C20 | H12 | 65.5° | 52.6° |
H10 | C17 | C20 | H11 | 173.6° | 52.2° |
H10 | C17 | C20 | H12 | 53.8° | 172.7° |
H13 | C24 | C27 | H15 | 33.1° | 26.3° |
H13 | C24 | C27 | H16 | 89.5° | 97.5° |
H14 | C24 | C27 | H15 | 155.1° | 148.3° |
H14 | C24 | C27 | H16 | 32.6° | 24.6° |
H15 | C27 | C30 | H17 | 159.7° | 148.0° |
H16 | C27 | C30 | H17 | 37.2° | 24.2° |
H17 | C30 | N32 | H18 | 126.9° | 157.5° |
H19 | C37 | C39 | H20 | 170.9° | 180.0° |
H21 | C42 | C44 | H22 | 0.7° | 0.1° |
H23 | C48 | C50 | H24 | 0.4° | 0.2° |