D7R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | S21 | sing | 1.81Å | 1.83Å | |
O23 | S21 | doub | 1.42Å | 1.47Å | |
S21 | O24 | doub | 1.42Å | 1.47Å | |
S21 | C20 | sing | 1.81Å | 1.82Å | |
C10 | C9 | sing | 1.51Å | 1.53Å | |
C20 | C14 | sing | 1.51Å | 1.53Å | |
C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C9 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
O11 | C6 | doub | 1.22Å | 1.18Å | |
C5 | C6 | sing | 1.46Å | 1.46Å | |
C5 | N4 | sing | 1.38Å | 1.33Å | Aromatic |
C7 | C12 | sing | 1.48Å | 1.54Å | |
C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
C12 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
C6 | N1 | sing | 1.35Å | 1.31Å | |
N4 | C3 | sing | 1.38Å | 1.39Å | |
C15 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.36Å | |
C3 | N2 | doub | 1.29Å | 1.34Å | |
C17 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
C17 | O18 | sing | 1.36Å | 1.40Å | |
O18 | C19 | sing | 1.36Å | 1.40Å | |
F30 | C29 | sing | 1.35Å | 1.36Å | |
C19 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | F31 | sing | 1.35Å | 1.36Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C26 | H11 | sing | 1.08Å | 1.08Å | |
C28 | H12 | sing | 1.08Å | 1.08Å | |
N1 | H13 | sing | 0.97Å | 1.00Å | |
C3 | H14 | sing | 1.08Å | 1.08Å | |
C8 | H15 | sing | 1.08Å | 1.08Å | |
C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | S21 | O23 | 113.1° | 108.6° |
C22 | S21 | O24 | 111.4° | 108.6° |
C22 | S21 | C20 | 110.2° | 101.9° |
S21 | C22 | H8 | 109.5° | 109.4° |
S21 | C22 | H9 | 109.5° | 109.4° |
S21 | C22 | H10 | 109.5° | 109.5° |
O23 | S21 | O24 | 98.2° | 119.3° |
O23 | S21 | C20 | 109.2° | 108.5° |
O24 | S21 | C20 | 114.4° | 108.6° |
S21 | C20 | C14 | 110.2° | 109.4° |
S21 | C20 | H6 | 109.3° | 109.5° |
S21 | C20 | H7 | 109.3° | 109.5° |
C10 | C9 | C8 | 124.1° | 126.3° |
C10 | C9 | C5 | 128.6° | 126.3° |
C9 | C10 | H1 | 109.5° | 109.5° |
C9 | C10 | H2 | 109.5° | 109.5° |
C9 | C10 | H3 | 109.5° | 109.5° |
C20 | C14 | C13 | 119.4° | 120.3° |
C20 | C14 | C15 | 120.1° | 120.3° |
C14 | C20 | H6 | 109.3° | 109.5° |
C14 | C20 | H7 | 109.3° | 109.4° |
C8 | C9 | C5 | 107.3° | 107.4° |
C9 | C8 | C7 | 106.6° | 107.8° |
C9 | C8 | H15 | 126.7° | 126.1° |
C9 | C5 | C6 | 132.1° | 133.2° |
C9 | C5 | N4 | 107.8° | 108.3° |
C8 | C7 | C12 | 118.4° | 125.8° |
C8 | C7 | N4 | 108.2° | 108.4° |
C7 | C8 | H15 | 126.7° | 126.1° |
C14 | C13 | C12 | 118.4° | 118.3° |
C13 | C14 | C15 | 120.5° | 119.5° |
C14 | C13 | H4 | 120.8° | 120.8° |
C13 | C12 | C7 | 117.2° | 120.6° |
C13 | C12 | C17 | 118.5° | 118.8° |
C12 | C13 | H4 | 120.8° | 120.9° |
C14 | C15 | N16 | 119.4° | 121.2° |
C14 | C15 | H5 | 120.3° | 119.4° |
O11 | C6 | C5 | 120.2° | 121.0° |
O11 | C6 | N1 | 118.2° | 121.0° |
C6 | C5 | N4 | 120.1° | 118.6° |
C5 | C6 | N1 | 121.6° | 118.1° |
C5 | N4 | C7 | 110.1° | 108.2° |
C5 | N4 | C3 | 117.6° | 119.4° |
C12 | C7 | N4 | 133.3° | 125.8° |
C7 | C12 | C17 | 124.2° | 120.6° |
C7 | N4 | C3 | 132.2° | 132.4° |
C12 | C17 | N16 | 121.0° | 120.5° |
C12 | C17 | O18 | 118.5° | 119.8° |
C6 | N1 | N2 | 116.1° | 119.9° |
C6 | N1 | H13 | 122.0° | 120.0° |
N4 | C3 | N2 | 119.7° | 121.8° |
N4 | C3 | H14 | 120.1° | 119.1° |
C15 | N16 | C17 | 122.2° | 121.8° |
N16 | C15 | H5 | 120.3° | 119.4° |
N1 | N2 | C3 | 124.9° | 122.3° |
N2 | N1 | H13 | 121.9° | 120.0° |
N2 | C3 | H14 | 120.1° | 119.1° |
N16 | C17 | O18 | 120.4° | 119.7° |
C17 | O18 | C19 | 120.2° | 118.1° |
O18 | C19 | C29 | 125.3° | 120.1° |
O18 | C19 | C25 | 115.8° | 120.0° |
F30 | C29 | C19 | 122.6° | 120.0° |
F30 | C29 | C28 | 117.2° | 120.0° |
C29 | C19 | C25 | 119.0° | 119.9° |
C19 | C29 | C28 | 120.3° | 120.0° |
C19 | C25 | C26 | 121.1° | 120.0° |
C19 | C25 | H16 | 119.4° | 120.0° |
C29 | C28 | C27 | 120.0° | 120.0° |
C29 | C28 | H12 | 120.0° | 120.0° |
C25 | C26 | C27 | 119.9° | 120.1° |
C25 | C26 | H11 | 120.0° | 120.0° |
C26 | C25 | H16 | 119.4° | 120.0° |
C28 | C27 | C26 | 119.7° | 120.1° |
C28 | C27 | F31 | 120.3° | 120.0° |
C27 | C28 | H12 | 120.0° | 120.0° |
C26 | C27 | F31 | 119.9° | 120.0° |
C27 | C26 | H11 | 120.1° | 119.9° |
H1 | C10 | H2 | 109.4° | 109.5° |
H1 | C10 | H3 | 109.4° | 109.5° |
H2 | C10 | H3 | 109.5° | 109.5° |
H6 | C20 | H7 | 109.5° | 109.5° |
H8 | C22 | H9 | 109.5° | 109.5° |
H8 | C22 | H10 | 109.5° | 109.5° |
H9 | C22 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | S21 | O23 | O24 | 117.5° | 125.0° |
C22 | S21 | O23 | C20 | 123.0° | 110.0° |
C22 | S21 | O24 | C20 | 125.8° | 110.0° |
C22 | S21 | C20 | C14 | 90.5° | 180.0° |
C22 | S21 | C20 | H6 | 149.4° | 60.0° |
C22 | S21 | C20 | H7 | 29.6° | 60.0° |
S21 | C22 | H8 | H9 | 120.0° | 120.0° |
S21 | C22 | H8 | H10 | 120.0° | 120.0° |
S21 | C22 | H9 | H10 | 120.0° | 120.0° |
O23 | S21 | O24 | C20 | 115.4° | 125.0° |
O23 | S21 | C20 | C14 | 144.8° | 65.5° |
O23 | S21 | C20 | H6 | 24.7° | 174.5° |
O23 | S21 | C20 | H7 | 95.1° | 54.4° |
O23 | S21 | C22 | H8 | 180.0° | 174.4° |
O23 | S21 | C22 | H9 | 60.0° | 54.4° |
O23 | S21 | C22 | H10 | 60.0° | 65.6° |
O24 | S21 | C20 | C14 | 36.0° | 65.5° |
O24 | S21 | C20 | H6 | 84.1° | 54.5° |
O24 | S21 | C20 | H7 | 156.1° | 174.5° |
O24 | S21 | C22 | H8 | 70.6° | 54.5° |
O24 | S21 | C22 | H9 | 169.4° | 174.5° |
O24 | S21 | C22 | H10 | 49.5° | 65.5° |
S21 | C20 | C14 | H6 | 120.1° | 120.0° |
S21 | C20 | C14 | H7 | 120.1° | 120.0° |
S21 | C20 | C14 | C13 | 51.7° | 90.0° |
S21 | C20 | C14 | C15 | 128.7° | 90.1° |
S21 | C20 | H6 | H7 | 119.7° | 120.0° |
C20 | S21 | C22 | H8 | 57.5° | 60.0° |
C20 | S21 | C22 | H9 | 62.5° | 60.0° |
C20 | S21 | C22 | H10 | 177.6° | 180.0° |
C10 | C9 | C8 | C5 | 179.7° | 179.9° |
C10 | C9 | C8 | C7 | 180.0° | 180.0° |
C10 | C9 | C5 | C6 | 1.4° | 0.4° |
C10 | C9 | C5 | N4 | 179.6° | 180.0° |
C9 | C10 | H1 | H2 | 120.0° | 120.0° |
C9 | C10 | H1 | H3 | 120.0° | 120.0° |
C9 | C10 | H2 | H3 | 120.0° | 120.0° |
C10 | C9 | C8 | H15 | 0.0° | 0.1° |
C20 | C14 | C13 | C15 | 179.6° | 179.9° |
C20 | C14 | C13 | C12 | 179.9° | 180.0° |
C20 | C14 | C15 | N16 | 179.3° | 180.0° |
C20 | C14 | C13 | H4 | 0.1° | 0.2° |
C20 | C14 | C15 | H5 | 0.6° | 0.1° |
C14 | C20 | H6 | H7 | 119.7° | 120.0° |
C9 | C8 | C7 | H15 | 180.0° | 179.9° |
C8 | C9 | C5 | C6 | 178.9° | 179.8° |
C8 | C9 | C5 | N4 | 0.0° | 0.2° |
C9 | C8 | C7 | C12 | 179.6° | 179.9° |
C9 | C8 | C7 | N4 | 0.5° | 0.1° |
C8 | C9 | C10 | H1 | 89.8° | 90.0° |
C8 | C9 | C10 | H2 | 150.2° | 150.0° |
C8 | C9 | C10 | H3 | 30.2° | 30.1° |
C5 | C9 | C8 | C7 | 0.3° | 0.2° |
C9 | C5 | C6 | O11 | 2.0° | 0.4° |
C9 | C5 | C6 | N4 | 178.9° | 179.6° |
C9 | C5 | N4 | C7 | 0.3° | 0.1° |
C9 | C5 | C6 | N1 | 179.5° | 180.0° |
C9 | C5 | N4 | C3 | 179.3° | 179.8° |
C5 | C9 | C10 | H1 | 89.8° | 90.2° |
C5 | C9 | C10 | H2 | 30.2° | 29.8° |
C5 | C9 | C10 | H3 | 150.2° | 149.8° |
C5 | C9 | C8 | H15 | 179.7° | 180.0° |
C8 | C7 | C12 | C13 | 30.9° | 134.0° |
C8 | C7 | N4 | C5 | 0.5° | 0.0° |
C8 | C7 | C12 | N4 | 179.9° | 180.0° |
C8 | C7 | C12 | C17 | 146.2° | 45.9° |
C8 | C7 | N4 | C3 | 179.3° | 179.9° |
C14 | C13 | C12 | H4 | 180.0° | 179.8° |
C14 | C13 | C12 | C7 | 179.2° | 179.9° |
C14 | C13 | C12 | C17 | 1.9° | 0.0° |
C13 | C14 | C15 | N16 | 0.3° | 0.1° |
C13 | C14 | C15 | H5 | 179.8° | 180.0° |
C13 | C14 | C20 | H6 | 171.7° | 150.0° |
C13 | C14 | C20 | H7 | 68.4° | 30.0° |
C12 | C13 | C14 | C15 | 0.5° | 0.1° |
C13 | C12 | C7 | C17 | 177.1° | 180.0° |
C13 | C12 | C7 | N4 | 149.0° | 46.0° |
C13 | C12 | C17 | N16 | 2.6° | 0.0° |
C13 | C12 | C17 | O18 | 179.8° | 180.0° |
C14 | C15 | N16 | H5 | 180.0° | 179.9° |
C14 | C15 | N16 | C17 | 0.4° | 0.1° |
C15 | C14 | C13 | H4 | 179.5° | 179.7° |
C15 | C14 | C20 | H6 | 8.7° | 29.9° |
C15 | C14 | C20 | H7 | 111.2° | 149.9° |
O11 | C6 | C5 | N1 | 178.6° | 179.6° |
O11 | C6 | C5 | N4 | 179.2° | 180.0° |
O11 | C6 | N1 | N2 | 179.2° | 180.0° |
O11 | C6 | N1 | H13 | 0.8° | 0.2° |
C6 | C5 | N4 | C7 | 178.8° | 179.8° |
C6 | C5 | N4 | C3 | 0.2° | 0.2° |
C5 | C6 | N1 | N2 | 0.6° | 0.4° |
C5 | C6 | N1 | H13 | 179.4° | 179.8° |
C5 | N4 | C7 | C12 | 179.6° | 180.0° |
C5 | N4 | C7 | C3 | 178.8° | 179.9° |
N4 | C5 | C6 | N1 | 0.6° | 0.4° |
C5 | N4 | C3 | N2 | 0.1° | 0.1° |
C5 | N4 | C3 | H14 | 179.9° | 180.0° |
C12 | C7 | N4 | C3 | 0.7° | 0.1° |
C7 | C12 | C17 | N16 | 179.7° | 180.0° |
C7 | C12 | C17 | O18 | 2.7° | 0.0° |
C7 | C12 | C13 | H4 | 0.8° | 0.3° |
C12 | C7 | C8 | H15 | 0.5° | 0.1° |
N4 | C7 | C12 | C17 | 33.8° | 134.0° |
C7 | N4 | C3 | N2 | 178.9° | 180.0° |
C7 | N4 | C3 | H14 | 1.1° | 0.1° |
N4 | C7 | C8 | H15 | 179.5° | 180.0° |
C12 | C17 | N16 | C15 | 1.9° | 0.0° |
C12 | C17 | N16 | O18 | 177.5° | 180.0° |
C12 | C17 | O18 | C19 | 121.5° | 173.5° |
C17 | C12 | C13 | H4 | 178.1° | 179.8° |
C6 | N1 | N2 | H13 | 180.0° | 179.8° |
C6 | N1 | N2 | C3 | 0.2° | 0.2° |
N4 | C3 | N2 | N1 | 0.2° | 0.1° |
N4 | C3 | N2 | H14 | 180.0° | 179.9° |
C15 | N16 | C17 | O18 | 179.4° | 180.0° |
N1 | N2 | C3 | H14 | 179.8° | 180.0° |
C3 | N2 | N1 | H13 | 179.8° | 179.9° |
N16 | C17 | O18 | C19 | 61.0° | 6.5° |
C17 | N16 | C15 | H5 | 179.6° | 180.0° |
C17 | O18 | C19 | C29 | 30.7° | 148.4° |
C17 | O18 | C19 | C25 | 149.7° | 32.4° |
O18 | C19 | C29 | F30 | 0.4° | 0.0° |
O18 | C19 | C29 | C25 | 179.5° | 179.2° |
O18 | C19 | C29 | C28 | 179.9° | 180.0° |
O18 | C19 | C25 | C26 | 179.5° | 179.7° |
O18 | C19 | C25 | H16 | 0.5° | 0.3° |
F30 | C29 | C19 | C28 | 179.6° | 180.0° |
F30 | C29 | C19 | C25 | 179.9° | 179.2° |
F30 | C29 | C28 | C27 | 179.6° | 179.5° |
F30 | C29 | C28 | H12 | 0.4° | 0.5° |
C29 | C19 | C25 | C26 | 0.0° | 0.5° |
C19 | C29 | C28 | C27 | 0.7° | 0.5° |
C19 | C29 | C28 | H12 | 179.3° | 179.4° |
C29 | C19 | C25 | H16 | 179.9° | 179.5° |
C25 | C19 | C29 | C28 | 0.4° | 0.8° |
C19 | C25 | C26 | H16 | 180.0° | 180.0° |
C19 | C25 | C26 | C27 | 0.2° | 0.0° |
C19 | C25 | C26 | H11 | 179.8° | 179.7° |
C29 | C28 | C27 | H12 | 180.0° | 180.0° |
C29 | C28 | C27 | C26 | 0.5° | 0.0° |
C29 | C28 | C27 | F31 | 179.8° | 180.0° |
C25 | C26 | C27 | C28 | 0.1° | 0.3° |
C25 | C26 | C27 | H11 | 180.0° | 179.7° |
C25 | C26 | C27 | F31 | 179.4° | 179.7° |
C28 | C27 | C26 | F31 | 179.3° | 179.9° |
C28 | C27 | C26 | H11 | 179.9° | 180.0° |
C26 | C27 | C28 | H12 | 179.5° | 180.0° |
C27 | C26 | C25 | H16 | 179.8° | 180.0° |
F31 | C27 | C26 | H11 | 0.6° | 0.1° |
F31 | C27 | C28 | H12 | 0.2° | 0.1° |
H1 | C10 | H2 | H3 | 119.9° | 120.0° |
H8 | C22 | H9 | H10 | 120.0° | 120.1° |
H11 | C26 | C25 | H16 | 0.2° | 0.3° |