HZJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O27 | S25 | doub | 1.42Å | 1.53Å | |
C23 | C17 | sing | 1.53Å | 1.51Å | |
O24 | S25 | sing | 1.52Å | 1.67Å | |
O24 | C22 | sing | 1.43Å | 1.40Å | |
S25 | O26 | doub | 1.42Å | 1.54Å | |
S25 | N28 | sing | 1.66Å | 1.74Å | |
C17 | C22 | sing | 1.55Å | 1.50Å | |
C17 | C16 | sing | 1.54Å | 1.51Å | |
C17 | C18 | sing | 1.53Å | 1.54Å | |
C22 | C21 | sing | 1.54Å | 1.56Å | |
C16 | C13 | sing | 1.50Å | 1.53Å | |
C16 | C20 | sing | 1.54Å | 1.51Å | |
C18 | C19 | sing | 1.53Å | 1.51Å | |
C19 | C14 | sing | 1.51Å | 1.49Å | |
C21 | C20 | sing | 1.54Å | 1.57Å | |
C13 | C14 | doub | 1.36Å | 1.41Å | Aromatic |
C13 | C15 | sing | 1.40Å | 1.48Å | Aromatic |
C14 | C05 | sing | 1.41Å | 1.47Å | Aromatic |
C15 | C12 | doub | 1.36Å | 1.44Å | Aromatic |
C05 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
C05 | C04 | sing | 1.42Å | 1.41Å | Aromatic |
C12 | C04 | sing | 1.41Å | 1.47Å | Aromatic |
C06 | C01 | sing | 1.36Å | 1.39Å | Aromatic |
C04 | C03 | doub | 1.40Å | 1.37Å | Aromatic |
C01 | C02 | doub | 1.40Å | 1.40Å | Aromatic |
C03 | C02 | sing | 1.37Å | 1.39Å | Aromatic |
C02 | O07 | sing | 1.36Å | 1.39Å | |
O07 | S08 | sing | 1.52Å | 1.62Å | |
S08 | O10 | doub | 1.42Å | 1.50Å | |
S08 | N11 | sing | 1.66Å | 1.69Å | |
S08 | O09 | doub | 1.42Å | 1.50Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C20 | H2 | sing | 1.09Å | 1.10Å | |
C20 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.08Å | 1.08Å | |
C03 | H8 | sing | 1.08Å | 1.08Å | |
C06 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
N11 | H19 | sing | 0.97Å | 1.00Å | |
N11 | H20 | sing | 0.97Å | 1.00Å | |
N28 | H21 | sing | 0.97Å | 1.00Å | |
N28 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O27 | S25 | O24 | 108.7° | 106.4° |
O27 | S25 | O26 | 104.9° | 123.2° |
O27 | S25 | N28 | 113.3° | 106.4° |
C23 | C17 | C22 | 114.3° | 111.4° |
C23 | C17 | C16 | 106.6° | 111.4° |
C23 | C17 | C18 | 108.0° | 111.7° |
C17 | C23 | H16 | 109.5° | 109.5° |
C17 | C23 | H17 | 109.5° | 109.5° |
C17 | C23 | H18 | 109.5° | 109.5° |
S25 | O24 | C22 | 109.5° | 114.0° |
O24 | S25 | O26 | 109.3° | 106.4° |
O24 | S25 | N28 | 109.3° | 107.2° |
O24 | C22 | C17 | 106.7° | 110.0° |
O24 | C22 | C21 | 112.0° | 110.0° |
O24 | C22 | H6 | 111.8° | 110.0° |
O26 | S25 | N28 | 111.2° | 106.4° |
S25 | N28 | H21 | 109.5° | 120.0° |
S25 | N28 | H22 | 109.4° | 120.0° |
C22 | C17 | C16 | 102.6° | 104.2° |
C22 | C17 | C18 | 112.7° | 108.2° |
C17 | C22 | C21 | 106.5° | 106.6° |
C17 | C22 | H6 | 110.2° | 110.1° |
C16 | C17 | C18 | 112.4° | 109.6° |
C17 | C16 | C13 | 122.7° | 113.1° |
C17 | C16 | C20 | 113.6° | 103.7° |
C17 | C16 | H11 | 104.5° | 109.8° |
C17 | C18 | C19 | 115.7° | 109.2° |
C17 | C18 | H12 | 107.9° | 109.5° |
C17 | C18 | H13 | 107.9° | 109.6° |
C22 | C21 | C20 | 105.1° | 106.6° |
C22 | C21 | H4 | 110.6° | 110.1° |
C22 | C21 | H5 | 110.6° | 110.1° |
C21 | C22 | H6 | 109.5° | 110.0° |
C13 | C16 | C20 | 105.4° | 110.3° |
C16 | C13 | C14 | 116.2° | 123.2° |
C16 | C13 | C15 | 123.0° | 117.0° |
C13 | C16 | H11 | 104.4° | 109.7° |
C16 | C20 | C21 | 95.9° | 104.1° |
C16 | C20 | H2 | 112.7° | 110.5° |
C16 | C20 | H3 | 112.7° | 110.5° |
C20 | C16 | H11 | 104.5° | 110.0° |
C18 | C19 | C14 | 117.0° | 110.0° |
C19 | C18 | H12 | 107.9° | 109.5° |
C19 | C18 | H13 | 107.9° | 109.4° |
C18 | C19 | H14 | 107.6° | 109.4° |
C18 | C19 | H15 | 107.5° | 109.4° |
C19 | C14 | C13 | 124.1° | 122.2° |
C19 | C14 | C05 | 115.7° | 117.9° |
C14 | C19 | H14 | 107.6° | 109.6° |
C14 | C19 | H15 | 107.6° | 109.2° |
C21 | C20 | H2 | 112.8° | 110.5° |
C21 | C20 | H3 | 112.8° | 110.6° |
C20 | C21 | H4 | 110.6° | 110.0° |
C20 | C21 | H5 | 110.5° | 110.0° |
C14 | C13 | C15 | 120.3° | 119.9° |
C13 | C14 | C05 | 120.1° | 119.9° |
C13 | C15 | C12 | 118.7° | 121.9° |
C13 | C15 | H1 | 120.6° | 119.1° |
C14 | C05 | C06 | 116.3° | 120.7° |
C14 | C05 | C04 | 120.3° | 119.9° |
C15 | C12 | C04 | 120.3° | 119.6° |
C12 | C15 | H1 | 120.6° | 119.0° |
C15 | C12 | H10 | 119.9° | 120.2° |
C06 | C05 | C04 | 123.4° | 119.4° |
C05 | C06 | C01 | 116.8° | 119.6° |
C05 | C06 | H9 | 121.6° | 120.2° |
C05 | C04 | C12 | 120.1° | 118.9° |
C05 | C04 | C03 | 119.7° | 119.6° |
C12 | C04 | C03 | 120.2° | 121.5° |
C04 | C12 | H10 | 119.8° | 120.2° |
C06 | C01 | C02 | 120.1° | 121.0° |
C06 | C01 | H7 | 119.9° | 119.4° |
C01 | C06 | H9 | 121.6° | 120.2° |
C04 | C03 | C02 | 117.3° | 119.5° |
C04 | C03 | H8 | 121.4° | 120.2° |
C01 | C02 | C03 | 122.6° | 120.9° |
C01 | C02 | O07 | 115.7° | 119.6° |
C02 | C01 | H7 | 119.9° | 119.5° |
C03 | C02 | O07 | 121.6° | 119.6° |
C02 | C03 | H8 | 121.3° | 120.3° |
C02 | O07 | S08 | 125.7° | 114.0° |
O07 | S08 | O10 | 111.0° | 106.4° |
O07 | S08 | N11 | 109.4° | 107.3° |
O07 | S08 | O09 | 106.2° | 106.4° |
O10 | S08 | N11 | 113.1° | 106.4° |
O10 | S08 | O09 | 107.2° | 123.2° |
N11 | S08 | O09 | 109.6° | 106.4° |
S08 | N11 | H19 | 109.5° | 120.0° |
S08 | N11 | H20 | 109.5° | 120.0° |
H2 | C20 | H3 | 109.4° | 110.5° |
H4 | C21 | H5 | 109.5° | 110.0° |
H12 | C18 | H13 | 109.4° | 109.7° |
H14 | C19 | H15 | 109.5° | 109.3° |
H16 | C23 | H17 | 109.5° | 109.5° |
H16 | C23 | H18 | 109.5° | 109.5° |
H17 | C23 | H18 | 109.5° | 109.5° |
H19 | N11 | H20 | 109.4° | 120.0° |
H21 | N28 | H22 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O27 | S25 | O24 | O26 | 114.0° | 132.9° |
O27 | S25 | O24 | N28 | 124.2° | 113.6° |
O27 | S25 | O24 | C22 | 172.4° | 171.5° |
O27 | S25 | O26 | N28 | 122.9° | 123.0° |
O27 | S25 | N28 | H21 | 180.0° | 113.5° |
O27 | S25 | N28 | H22 | 60.0° | 66.5° |
C23 | C17 | C22 | O24 | 13.6° | 23.8° |
C23 | C17 | C22 | C16 | 115.0° | 120.3° |
C23 | C17 | C22 | C18 | 123.8° | 123.2° |
C23 | C17 | C16 | C18 | 118.2° | 124.2° |
C23 | C17 | C22 | C21 | 106.2° | 143.0° |
C23 | C17 | C16 | C13 | 92.6° | 83.2° |
C23 | C17 | C16 | C20 | 138.7° | 157.2° |
C23 | C17 | C18 | C19 | 77.3° | 58.9° |
C23 | C17 | C22 | H6 | 135.2° | 97.7° |
C23 | C17 | C16 | H11 | 25.4° | 39.7° |
C23 | C17 | C18 | H12 | 43.7° | 61.0° |
C23 | C17 | C18 | H13 | 161.8° | 178.7° |
C17 | C23 | H16 | H17 | 120.0° | 120.0° |
C17 | C23 | H16 | H18 | 120.0° | 120.0° |
C17 | C23 | H17 | H18 | 120.0° | 120.0° |
O24 | S25 | O26 | N28 | 120.7° | 114.1° |
S25 | O24 | C22 | C17 | 139.8° | 145.0° |
S25 | O24 | C22 | C21 | 104.0° | 97.8° |
S25 | O24 | C22 | H6 | 19.3° | 23.5° |
O24 | S25 | N28 | H21 | 58.6° | 0.0° |
O24 | S25 | N28 | H22 | 61.4° | 180.0° |
C22 | O24 | S25 | O26 | 73.6° | 38.5° |
C22 | O24 | S25 | N28 | 48.3° | 75.0° |
O24 | C22 | C17 | C21 | 119.8° | 119.3° |
O24 | C22 | C17 | H6 | 121.6° | 121.4° |
O24 | C22 | C17 | C16 | 128.6° | 96.5° |
O24 | C22 | C17 | C18 | 110.3° | 146.9° |
O24 | C22 | C21 | H6 | 124.6° | 121.4° |
O24 | C22 | C21 | C20 | 147.5° | 119.5° |
O24 | C22 | C21 | H4 | 93.2° | 0.2° |
O24 | C22 | C21 | H5 | 28.3° | 121.2° |
O26 | S25 | N28 | H21 | 62.1° | 113.5° |
O26 | S25 | N28 | H22 | 177.8° | 66.5° |
S25 | N28 | H21 | H22 | 120.0° | 180.0° |
C22 | C17 | C16 | C18 | 121.3° | 115.6° |
C17 | C22 | C21 | H6 | 119.1° | 119.3° |
C22 | C17 | C16 | C13 | 146.9° | 156.5° |
C22 | C17 | C16 | C20 | 18.2° | 37.0° |
C22 | C17 | C18 | C19 | 155.5° | 178.1° |
C17 | C22 | C21 | C20 | 31.2° | 0.2° |
C17 | C22 | C21 | H4 | 150.5° | 119.1° |
C17 | C22 | C21 | H5 | 88.0° | 119.5° |
C22 | C17 | C16 | H11 | 95.1° | 80.6° |
C22 | C17 | C18 | H12 | 83.6° | 62.0° |
C22 | C17 | C18 | H13 | 34.6° | 58.3° |
C22 | C17 | C23 | H16 | 180.0° | 61.5° |
C22 | C17 | C23 | H17 | 60.0° | 178.5° |
C22 | C17 | C23 | H18 | 60.0° | 58.6° |
C16 | C17 | C22 | C21 | 8.8° | 22.8° |
C17 | C16 | C13 | C20 | 132.1° | 115.7° |
C17 | C16 | C13 | H11 | 118.1° | 123.0° |
C17 | C16 | C20 | H11 | 113.3° | 117.4° |
C16 | C17 | C18 | C19 | 40.1° | 65.0° |
C17 | C16 | C20 | C21 | 35.7° | 37.1° |
C17 | C16 | C13 | C14 | 2.8° | 9.3° |
C17 | C16 | C13 | C15 | 169.0° | 170.9° |
C17 | C16 | C20 | H2 | 153.5° | 81.5° |
C17 | C16 | C20 | H3 | 82.0° | 155.9° |
C16 | C17 | C22 | H6 | 109.8° | 142.0° |
C16 | C17 | C18 | H12 | 161.0° | 175.0° |
C16 | C17 | C18 | H13 | 80.8° | 54.7° |
C16 | C17 | C23 | H16 | 67.4° | 177.4° |
C16 | C17 | C23 | H17 | 52.7° | 62.6° |
C16 | C17 | C23 | H18 | 172.7° | 57.4° |
C18 | C17 | C22 | C21 | 130.0° | 93.8° |
C18 | C17 | C16 | C13 | 25.6° | 40.9° |
C18 | C17 | C16 | C20 | 103.1° | 78.6° |
C17 | C18 | C19 | H12 | 120.9° | 119.9° |
C17 | C18 | C19 | H13 | 120.9° | 119.9° |
C17 | C18 | C19 | C14 | 33.5° | 55.1° |
C18 | C17 | C22 | H6 | 11.3° | 25.5° |
C18 | C17 | C16 | H11 | 143.6° | 163.9° |
C17 | C18 | H12 | H13 | 117.2° | 120.3° |
C17 | C18 | C19 | H14 | 87.6° | 175.4° |
C17 | C18 | C19 | H15 | 154.6° | 64.9° |
C18 | C17 | C23 | H16 | 53.7° | 59.7° |
C18 | C17 | C23 | H17 | 173.7° | 60.3° |
C18 | C17 | C23 | H18 | 66.3° | 179.7° |
C22 | C21 | C20 | C16 | 38.5° | 22.9° |
C22 | C21 | C20 | H4 | 119.3° | 119.3° |
C22 | C21 | C20 | H5 | 119.3° | 119.3° |
C22 | C21 | C20 | H2 | 156.2° | 95.7° |
C22 | C21 | C20 | H3 | 79.2° | 141.6° |
C22 | C21 | H4 | H5 | 122.0° | 121.5° |
C13 | C16 | C20 | H11 | 109.7° | 121.2° |
C16 | C13 | C14 | C19 | 6.0° | 0.4° |
C13 | C16 | C20 | C21 | 172.7° | 158.5° |
C16 | C13 | C14 | C15 | 172.1° | 179.7° |
C16 | C13 | C14 | C05 | 175.5° | 179.6° |
C16 | C13 | C15 | C12 | 174.7° | 179.6° |
C16 | C13 | C15 | H1 | 5.3° | 0.3° |
C13 | C16 | C20 | H2 | 69.5° | 39.8° |
C13 | C16 | C20 | H3 | 55.0° | 82.7° |
C16 | C20 | C21 | H2 | 117.7° | 118.6° |
C16 | C20 | C21 | H3 | 117.7° | 118.7° |
C20 | C16 | C13 | C14 | 129.2° | 106.3° |
C20 | C16 | C13 | C15 | 58.9° | 73.4° |
C16 | C20 | H2 | H3 | 126.3° | 122.6° |
C16 | C20 | C21 | H4 | 157.8° | 96.4° |
C16 | C20 | C21 | H5 | 80.8° | 142.2° |
C18 | C19 | C14 | H14 | 121.1° | 120.2° |
C18 | C19 | C14 | H15 | 121.1° | 120.0° |
C18 | C19 | C14 | C13 | 9.7° | 23.5° |
C18 | C19 | C14 | C05 | 168.8° | 156.5° |
C19 | C18 | H12 | H13 | 117.1° | 120.0° |
C18 | C19 | H14 | H15 | 116.6° | 119.7° |
C19 | C14 | C13 | C05 | 178.5° | 180.0° |
C19 | C14 | C13 | C15 | 178.0° | 179.9° |
C19 | C14 | C05 | C06 | 0.0° | 0.1° |
C19 | C14 | C05 | C04 | 179.0° | 179.9° |
C14 | C19 | C18 | H12 | 154.5° | 175.0° |
C14 | C19 | C18 | H13 | 87.4° | 64.8° |
C14 | C19 | H14 | H15 | 116.6° | 119.7° |
C21 | C20 | H2 | H3 | 126.4° | 122.8° |
C20 | C21 | H4 | H5 | 122.0° | 121.3° |
C20 | C21 | C22 | H6 | 87.9° | 119.1° |
C21 | C20 | C16 | H11 | 77.6° | 80.3° |
C14 | C13 | C15 | C12 | 3.2° | 0.1° |
C13 | C14 | C05 | C06 | 178.6° | 179.9° |
C13 | C14 | C05 | C04 | 2.4° | 0.1° |
C14 | C13 | C15 | H1 | 176.8° | 180.0° |
C14 | C13 | C16 | H11 | 120.9° | 132.4° |
C13 | C14 | C19 | H14 | 111.4° | 143.8° |
C13 | C14 | C19 | H15 | 130.8° | 96.5° |
C15 | C13 | C14 | C05 | 3.5° | 0.1° |
C13 | C15 | C12 | H1 | 180.0° | 180.0° |
C13 | C15 | C12 | C04 | 1.8° | 0.0° |
C13 | C15 | C12 | H10 | 178.2° | 179.9° |
C15 | C13 | C16 | H11 | 50.9° | 47.9° |
C14 | C05 | C06 | C04 | 179.0° | 180.0° |
C14 | C05 | C04 | C12 | 1.0° | 0.0° |
C14 | C05 | C06 | C01 | 179.5° | 180.0° |
C14 | C05 | C04 | C03 | 179.4° | 179.9° |
C14 | C05 | C06 | H9 | 0.4° | 0.1° |
C05 | C14 | C19 | H14 | 70.0° | 36.2° |
C05 | C14 | C19 | H15 | 47.8° | 83.5° |
C15 | C12 | C04 | C05 | 0.7° | 0.1° |
C15 | C12 | C04 | H10 | 180.0° | 180.0° |
C15 | C12 | C04 | C03 | 179.6° | 180.0° |
C06 | C05 | C04 | C12 | 180.0° | 180.0° |
C05 | C06 | C01 | H9 | 180.0° | 179.9° |
C06 | C05 | C04 | C03 | 0.4° | 0.0° |
C05 | C06 | C01 | C02 | 0.1° | 0.1° |
C05 | C06 | C01 | H7 | 179.9° | 179.9° |
C05 | C04 | C12 | C03 | 179.6° | 180.0° |
C04 | C05 | C06 | C01 | 0.5° | 0.1° |
C05 | C04 | C03 | C02 | 0.3° | 0.1° |
C05 | C04 | C03 | H8 | 179.7° | 180.0° |
C04 | C05 | C06 | H9 | 179.5° | 180.0° |
C05 | C04 | C12 | H10 | 179.3° | 179.9° |
C12 | C04 | C03 | C02 | 179.3° | 180.0° |
C04 | C12 | C15 | H1 | 178.2° | 179.9° |
C12 | C04 | C03 | H8 | 0.7° | 0.1° |
C06 | C01 | C02 | H7 | 180.0° | 180.0° |
C06 | C01 | C02 | C03 | 0.8° | 0.0° |
C06 | C01 | C02 | O07 | 177.9° | 179.9° |
C04 | C03 | C02 | C01 | 0.9° | 0.1° |
C04 | C03 | C02 | H8 | 180.0° | 179.9° |
C04 | C03 | C02 | O07 | 177.9° | 180.0° |
C03 | C04 | C12 | H10 | 0.4° | 0.0° |
C01 | C02 | C03 | O07 | 177.0° | 179.9° |
C01 | C02 | O07 | S08 | 120.9° | 90.0° |
C01 | C02 | C03 | H8 | 179.1° | 180.0° |
C02 | C01 | C06 | H9 | 180.0° | 180.0° |
C03 | C02 | O07 | S08 | 61.9° | 90.0° |
C03 | C02 | C01 | H7 | 179.2° | 180.0° |
C02 | O07 | S08 | O10 | 67.0° | 171.5° |
C02 | O07 | S08 | N11 | 167.5° | 75.0° |
C02 | O07 | S08 | O09 | 49.2° | 38.6° |
O07 | C02 | C01 | H7 | 2.0° | 0.1° |
O07 | C02 | C03 | H8 | 2.1° | 0.1° |
O07 | S08 | O10 | N11 | 123.4° | 114.1° |
O07 | S08 | O10 | O09 | 115.6° | 122.9° |
O07 | S08 | N11 | O09 | 116.1° | 113.6° |
O07 | S08 | N11 | H19 | 180.0° | 0.1° |
O07 | S08 | N11 | H20 | 60.0° | 180.0° |
O10 | S08 | N11 | O09 | 119.6° | 132.9° |
O10 | S08 | N11 | H19 | 55.7° | 113.6° |
O10 | S08 | N11 | H20 | 64.3° | 66.5° |
S08 | N11 | H19 | H20 | 120.0° | 179.9° |
O09 | S08 | N11 | H19 | 63.9° | 113.5° |
O09 | S08 | N11 | H20 | 176.1° | 66.4° |
H1 | C15 | C12 | H10 | 1.8° | 0.1° |
H2 | C20 | C21 | H4 | 84.5° | 145.0° |
H2 | C20 | C21 | H5 | 36.9° | 23.6° |
H2 | C20 | C16 | H11 | 40.2° | 161.0° |
H3 | C20 | C21 | H4 | 40.1° | 22.3° |
H3 | C20 | C21 | H5 | 161.5° | 99.0° |
H3 | C20 | C16 | H11 | 164.7° | 38.5° |
H4 | C21 | C22 | H6 | 31.4° | 121.6° |
H5 | C21 | C22 | H6 | 152.8° | 0.1° |
H7 | C01 | C06 | H9 | 0.1° | 0.0° |
H12 | C18 | C19 | H14 | 33.4° | 64.6° |
H12 | C18 | C19 | H15 | 84.5° | 55.0° |
H13 | C18 | C19 | H14 | 151.5° | 55.6° |
H13 | C18 | C19 | H15 | 33.7° | 175.3° |
H16 | C23 | H17 | H18 | 120.0° | 120.0° |