1QR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C27 | sing | 1.53Å | 1.53Å | |
C28 | C29 | sing | 1.53Å | 1.54Å | |
C27 | C26 | sing | 1.53Å | 1.52Å | |
C29 | N24 | sing | 1.47Å | 1.48Å | |
C26 | C25 | sing | 1.53Å | 1.53Å | |
N24 | C25 | sing | 1.47Å | 1.48Å | |
N24 | S21 | sing | 1.66Å | 1.67Å | |
O22 | S21 | doub | 1.42Å | 1.41Å | |
S21 | O23 | doub | 1.42Å | 1.42Å | |
S21 | C3 | sing | 1.76Å | 1.77Å | |
C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.50Å | |
C7 | N8 | sing | 1.47Å | 1.46Å | |
O10 | C9 | doub | 1.22Å | 1.23Å | |
N8 | C9 | sing | 1.35Å | 1.34Å | |
C9 | C11 | sing | 1.47Å | 1.46Å | |
C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
C11 | N19 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
N19 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
C13 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
C14 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
C17 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
N15 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.09Å | 1.10Å | |
C26 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C28 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H11 | sing | 1.08Å | 1.08Å | |
N8 | H12 | sing | 0.97Å | 1.00Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
N19 | H16 | sing | 0.97Å | 1.00Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
C29 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | C28 | C29 | 108.4° | 109.3° |
C28 | C27 | C26 | 107.8° | 109.5° |
C27 | C28 | H8 | 109.7° | 109.5° |
C27 | C28 | H9 | 109.7° | 109.5° |
C28 | C27 | H19 | 109.9° | 109.4° |
C28 | C27 | H20 | 109.9° | 109.5° |
C28 | C29 | N24 | 113.0° | 108.8° |
C29 | C28 | H8 | 109.7° | 109.5° |
C29 | C28 | H9 | 109.7° | 109.5° |
C28 | C29 | H21 | 108.6° | 109.6° |
C28 | C29 | H22 | 108.6° | 109.6° |
C27 | C26 | C25 | 110.7° | 109.3° |
C27 | C26 | H6 | 109.2° | 109.5° |
C27 | C26 | H7 | 109.2° | 109.6° |
C26 | C27 | H19 | 109.9° | 109.4° |
C26 | C27 | H20 | 109.9° | 109.4° |
C29 | N24 | C25 | 122.1° | 118.7° |
C29 | N24 | S21 | 119.4° | 120.6° |
N24 | C29 | H21 | 108.6° | 109.6° |
N24 | C29 | H22 | 108.6° | 109.6° |
C26 | C25 | N24 | 114.9° | 108.8° |
C25 | C26 | H6 | 109.1° | 109.5° |
C25 | C26 | H7 | 109.2° | 109.5° |
C26 | C25 | H17 | 108.1° | 109.6° |
C26 | C25 | H18 | 108.1° | 109.6° |
C25 | N24 | S21 | 118.3° | 120.7° |
N24 | C25 | H17 | 108.1° | 109.6° |
N24 | C25 | H18 | 108.1° | 109.6° |
N24 | S21 | O22 | 105.7° | 106.4° |
N24 | S21 | O23 | 105.7° | 106.4° |
N24 | S21 | C3 | 98.2° | 107.2° |
O22 | S21 | O23 | 124.0° | 123.2° |
O22 | S21 | C3 | 109.0° | 106.4° |
O23 | S21 | C3 | 110.9° | 106.4° |
S21 | C3 | C4 | 120.5° | 120.0° |
S21 | C3 | C2 | 121.1° | 120.0° |
C3 | C4 | C5 | 121.1° | 120.0° |
C4 | C3 | C2 | 118.3° | 120.0° |
C3 | C4 | H1 | 119.4° | 120.0° |
C4 | C5 | C6 | 120.6° | 120.0° |
C5 | C4 | H1 | 119.5° | 119.9° |
C4 | C5 | H2 | 119.7° | 120.1° |
C3 | C2 | C1 | 120.8° | 120.0° |
C3 | C2 | H11 | 119.6° | 120.0° |
C5 | C6 | C1 | 118.3° | 120.0° |
C5 | C6 | C7 | 120.7° | 120.0° |
C6 | C5 | H2 | 119.7° | 120.0° |
C2 | C1 | C6 | 120.9° | 120.0° |
C2 | C1 | H10 | 119.6° | 120.0° |
C1 | C2 | H11 | 119.6° | 120.0° |
C1 | C6 | C7 | 121.0° | 120.0° |
C6 | C1 | H10 | 119.6° | 120.0° |
C6 | C7 | N8 | 114.5° | 109.4° |
C6 | C7 | H3 | 108.2° | 109.4° |
C6 | C7 | H4 | 108.2° | 109.4° |
C7 | N8 | C9 | 120.6° | 120.0° |
N8 | C7 | H3 | 108.2° | 109.5° |
N8 | C7 | H4 | 108.2° | 109.5° |
C7 | N8 | H12 | 119.7° | 120.0° |
O10 | C9 | N8 | 121.7° | 120.1° |
O10 | C9 | C11 | 121.7° | 120.0° |
N8 | C9 | C11 | 116.5° | 120.0° |
C9 | N8 | H12 | 119.7° | 120.0° |
C9 | C11 | C12 | 126.4° | 125.5° |
C9 | C11 | N19 | 123.8° | 125.4° |
C12 | C11 | N19 | 109.8° | 109.1° |
C11 | C12 | C13 | 107.4° | 107.7° |
C11 | C12 | H13 | 126.3° | 126.1° |
C11 | N19 | C18 | 107.9° | 108.8° |
C11 | N19 | H16 | 126.1° | 125.5° |
C12 | C13 | C18 | 106.4° | 106.8° |
C12 | C13 | C14 | 134.2° | 134.4° |
C13 | C12 | H13 | 126.3° | 126.1° |
N19 | C18 | C13 | 108.6° | 107.5° |
N19 | C18 | C17 | 133.5° | 134.3° |
C18 | N19 | H16 | 126.0° | 125.6° |
C18 | C13 | C14 | 119.5° | 118.8° |
C13 | C18 | C17 | 117.9° | 118.2° |
C13 | C14 | N15 | 120.0° | 120.1° |
C13 | C14 | H14 | 120.0° | 120.0° |
C18 | C17 | C16 | 118.6° | 119.0° |
C18 | C17 | H5 | 120.7° | 120.5° |
C14 | N15 | C16 | 120.9° | 122.3° |
N15 | C14 | H14 | 120.0° | 119.9° |
C17 | C16 | N15 | 123.1° | 121.6° |
C16 | C17 | H5 | 120.7° | 120.5° |
C17 | C16 | H15 | 118.5° | 119.1° |
N15 | C16 | H15 | 118.5° | 119.2° |
H3 | C7 | H4 | 109.5° | 109.5° |
H6 | C26 | H7 | 109.5° | 109.5° |
H8 | C28 | H9 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.4° | 109.7° |
H19 | C27 | H20 | 109.5° | 109.5° |
H21 | C29 | H22 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C27 | C28 | C29 | H8 | 119.8° | 120.0° |
C27 | C28 | C29 | H9 | 119.9° | 119.9° |
C28 | C27 | C26 | H19 | 119.8° | 120.0° |
C28 | C27 | C26 | H20 | 119.8° | 120.0° |
C27 | C28 | C29 | N24 | 49.5° | 54.7° |
C28 | C27 | C26 | C25 | 62.7° | 61.4° |
C28 | C27 | C26 | H6 | 57.4° | 58.5° |
C28 | C27 | C26 | H7 | 177.1° | 178.7° |
C27 | C28 | H8 | H9 | 120.5° | 120.1° |
C28 | C27 | H19 | H20 | 120.8° | 120.0° |
C27 | C28 | C29 | H21 | 71.0° | 174.4° |
C27 | C28 | C29 | H22 | 170.0° | 65.2° |
C29 | C28 | C27 | C26 | 67.7° | 61.4° |
C28 | C29 | N24 | H21 | 120.5° | 119.8° |
C28 | C29 | N24 | H22 | 120.5° | 119.8° |
C28 | C29 | N24 | C25 | 28.8° | 53.6° |
C28 | C29 | N24 | S21 | 156.1° | 126.4° |
C29 | C28 | H8 | H9 | 120.5° | 120.0° |
C29 | C28 | C27 | H19 | 172.6° | 178.7° |
C29 | C28 | C27 | H20 | 52.1° | 58.6° |
C28 | C29 | H21 | H22 | 118.4° | 120.3° |
C27 | C26 | C25 | H6 | 120.2° | 120.0° |
C27 | C26 | C25 | H7 | 120.2° | 120.0° |
C27 | C26 | C25 | N24 | 39.8° | 54.7° |
C27 | C26 | H6 | H7 | 119.4° | 120.2° |
C26 | C27 | C28 | H8 | 172.5° | 58.6° |
C26 | C27 | C28 | H9 | 52.2° | 178.7° |
C27 | C26 | C25 | H17 | 160.6° | 65.2° |
C27 | C26 | C25 | H18 | 81.0° | 174.4° |
C26 | C27 | H19 | H20 | 120.7° | 119.9° |
C29 | N24 | C25 | C26 | 23.7° | 53.6° |
C29 | N24 | C25 | S21 | 175.2° | 180.0° |
C29 | N24 | S21 | O22 | 27.4° | 156.5° |
C29 | N24 | S21 | O23 | 160.5° | 23.5° |
C29 | N24 | S21 | C3 | 85.1° | 90.0° |
N24 | C29 | C28 | H8 | 169.4° | 65.3° |
N24 | C29 | C28 | H9 | 70.3° | 174.6° |
C29 | N24 | C25 | H17 | 144.6° | 66.2° |
C29 | N24 | C25 | H18 | 97.1° | 173.4° |
N24 | C29 | H21 | H22 | 118.4° | 120.4° |
C26 | C25 | N24 | H17 | 120.8° | 119.8° |
C26 | C25 | N24 | H18 | 120.8° | 119.8° |
C26 | C25 | N24 | S21 | 161.1° | 126.4° |
C25 | C26 | H6 | H7 | 119.4° | 120.0° |
C26 | C25 | H17 | H18 | 117.5° | 120.3° |
C25 | C26 | C27 | H19 | 177.5° | 178.7° |
C25 | C26 | C27 | H20 | 57.0° | 58.7° |
C25 | N24 | S21 | O22 | 157.2° | 23.5° |
C25 | N24 | S21 | O23 | 24.2° | 156.5° |
C25 | N24 | S21 | C3 | 90.3° | 90.0° |
N24 | C25 | C26 | H6 | 80.4° | 65.3° |
N24 | C25 | C26 | H7 | 160.0° | 174.7° |
N24 | C25 | H17 | H18 | 117.5° | 120.4° |
C25 | N24 | C29 | H21 | 91.7° | 173.4° |
C25 | N24 | C29 | H22 | 149.3° | 66.2° |
N24 | S21 | O22 | O23 | 121.9° | 122.9° |
N24 | S21 | O22 | C3 | 104.7° | 114.1° |
N24 | S21 | O23 | C3 | 105.3° | 114.1° |
N24 | S21 | C3 | C4 | 89.0° | 90.1° |
N24 | S21 | C3 | C2 | 88.3° | 90.0° |
S21 | N24 | C25 | H17 | 40.2° | 113.8° |
S21 | N24 | C25 | H18 | 78.1° | 6.6° |
S21 | N24 | C29 | H21 | 83.4° | 6.6° |
S21 | N24 | C29 | H22 | 35.6° | 113.8° |
O22 | S21 | O23 | C3 | 132.7° | 123.0° |
O22 | S21 | C3 | C4 | 20.8° | 156.4° |
O22 | S21 | C3 | C2 | 161.9° | 23.5° |
O23 | S21 | C3 | C4 | 160.8° | 23.5° |
O23 | S21 | C3 | C2 | 22.0° | 156.5° |
S21 | C3 | C4 | C2 | 177.4° | 179.9° |
S21 | C3 | C4 | C5 | 178.2° | 180.0° |
S21 | C3 | C2 | C1 | 178.0° | 180.0° |
S21 | C3 | C4 | H1 | 1.8° | 0.2° |
S21 | C3 | C2 | H11 | 2.0° | 0.0° |
C3 | C4 | C5 | H1 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 0.3° | 0.1° |
C4 | C3 | C2 | C1 | 0.6° | 0.0° |
C3 | C4 | C5 | H2 | 179.7° | 179.9° |
C4 | C3 | C2 | H11 | 179.4° | 180.0° |
C5 | C4 | C3 | C2 | 0.8° | 0.1° |
C4 | C5 | C6 | H2 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 1.5° | 0.0° |
C4 | C5 | C6 | C7 | 178.2° | 180.0° |
C3 | C2 | C1 | H11 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 0.7° | 0.0° |
C2 | C3 | C4 | H1 | 179.2° | 179.7° |
C3 | C2 | C1 | H10 | 179.3° | 180.0° |
C5 | C6 | C1 | C2 | 1.7° | 0.0° |
C5 | C6 | C1 | C7 | 176.7° | 180.0° |
C5 | C6 | C7 | N8 | 111.7° | 90.0° |
C6 | C5 | C4 | H1 | 179.7° | 179.7° |
C5 | C6 | C7 | H3 | 127.5° | 150.0° |
C5 | C6 | C7 | H4 | 9.0° | 30.0° |
C5 | C6 | C1 | H10 | 178.3° | 180.0° |
C2 | C1 | C6 | H10 | 180.0° | 180.0° |
C2 | C1 | C6 | C7 | 178.4° | 180.0° |
C1 | C6 | C7 | N8 | 71.7° | 90.0° |
C1 | C6 | C5 | H2 | 178.4° | 179.9° |
C1 | C6 | C7 | H3 | 49.1° | 30.0° |
C1 | C6 | C7 | H4 | 167.6° | 150.0° |
C6 | C1 | C2 | H11 | 179.3° | 180.0° |
C6 | C7 | N8 | H3 | 120.7° | 120.0° |
C6 | C7 | N8 | H4 | 120.7° | 120.0° |
C6 | C7 | N8 | C9 | 74.9° | 180.0° |
C7 | C6 | C5 | H2 | 1.8° | 0.0° |
C6 | C7 | H3 | H4 | 117.7° | 120.0° |
C7 | C6 | C1 | H10 | 1.6° | 0.0° |
C6 | C7 | N8 | H12 | 105.1° | 0.0° |
C7 | N8 | C9 | O10 | 2.5° | 0.1° |
C7 | N8 | C9 | H12 | 180.0° | 180.0° |
C7 | N8 | C9 | C11 | 178.5° | 180.0° |
N8 | C7 | H3 | H4 | 117.7° | 120.1° |
O10 | C9 | N8 | C11 | 176.0° | 179.9° |
O10 | C9 | C11 | C12 | 10.7° | 0.1° |
O10 | C9 | C11 | N19 | 171.9° | 179.7° |
O10 | C9 | N8 | H12 | 177.5° | 179.9° |
N8 | C9 | C11 | C12 | 165.3° | 180.0° |
N8 | C9 | C11 | N19 | 12.1° | 0.2° |
C9 | N8 | C7 | H3 | 164.3° | 60.0° |
C9 | N8 | C7 | H4 | 45.8° | 60.0° |
C9 | C11 | C12 | N19 | 177.7° | 179.8° |
C9 | C11 | C12 | C13 | 177.9° | 180.0° |
C9 | C11 | N19 | C18 | 177.6° | 179.8° |
C11 | C9 | N8 | H12 | 1.5° | 0.0° |
C9 | C11 | C12 | H13 | 2.1° | 0.1° |
C9 | C11 | N19 | H16 | 2.3° | 0.2° |
C11 | C12 | C13 | H13 | 180.0° | 179.9° |
C12 | C11 | N19 | C18 | 0.1° | 0.4° |
C11 | C12 | C13 | C18 | 0.4° | 0.1° |
C11 | C12 | C13 | C14 | 179.7° | 179.7° |
C12 | C11 | N19 | H16 | 179.9° | 180.0° |
N19 | C11 | C12 | C13 | 0.2° | 0.2° |
C11 | N19 | C18 | H16 | 180.0° | 179.6° |
C11 | N19 | C18 | C13 | 0.4° | 0.4° |
C11 | N19 | C18 | C17 | 179.9° | 179.7° |
N19 | C11 | C12 | H13 | 179.8° | 179.7° |
C12 | C13 | C18 | N19 | 0.5° | 0.3° |
C12 | C13 | C18 | C14 | 179.4° | 179.7° |
C12 | C13 | C18 | C17 | 179.7° | 179.8° |
C12 | C13 | C14 | N15 | 178.6° | 179.6° |
C12 | C13 | C14 | H14 | 1.4° | 0.3° |
N19 | C18 | C13 | C17 | 179.8° | 179.9° |
N19 | C18 | C13 | C14 | 179.9° | 180.0° |
N19 | C18 | C17 | C16 | 179.1° | 180.0° |
N19 | C18 | C17 | H5 | 0.9° | 0.1° |
C18 | C13 | C14 | N15 | 0.6° | 0.0° |
C13 | C18 | C17 | C16 | 1.1° | 0.1° |
C13 | C18 | C17 | H5 | 178.9° | 180.0° |
C18 | C13 | C12 | H13 | 179.6° | 180.0° |
C18 | C13 | C14 | H14 | 179.4° | 180.0° |
C13 | C18 | N19 | H16 | 179.7° | 180.0° |
C14 | C13 | C18 | C17 | 0.3° | 0.0° |
C13 | C14 | N15 | H14 | 180.0° | 179.9° |
C13 | C14 | N15 | C16 | 0.6° | 0.0° |
C14 | C13 | C12 | H13 | 0.3° | 0.4° |
C18 | C17 | C16 | H5 | 180.0° | 179.9° |
C18 | C17 | C16 | N15 | 1.2° | 0.1° |
C18 | C17 | C16 | H15 | 178.9° | 180.0° |
C17 | C18 | N19 | H16 | 0.1° | 0.1° |
C14 | N15 | C16 | C17 | 0.2° | 0.0° |
C14 | N15 | C16 | H15 | 179.8° | 179.9° |
C17 | C16 | N15 | H15 | 180.0° | 179.9° |
N15 | C16 | C17 | H5 | 178.9° | 180.0° |
C16 | N15 | C14 | H14 | 179.3° | 180.0° |
H1 | C4 | C5 | H2 | 0.3° | 0.3° |
H3 | C7 | N8 | H12 | 15.7° | 120.0° |
H4 | C7 | N8 | H12 | 134.2° | 120.0° |
H5 | C17 | C16 | H15 | 1.1° | 0.1° |
H6 | C26 | C25 | H17 | 40.4° | 174.9° |
H6 | C26 | C25 | H18 | 158.8° | 54.5° |
H6 | C26 | C27 | H19 | 62.3° | 61.4° |
H6 | C26 | C27 | H20 | 177.2° | 178.6° |
H7 | C26 | C25 | H17 | 79.2° | 54.8° |
H7 | C26 | C25 | H18 | 39.2° | 65.6° |
H7 | C26 | C27 | H19 | 57.3° | 58.7° |
H7 | C26 | C27 | H20 | 63.2° | 61.3° |
H8 | C28 | C27 | H19 | 52.8° | 61.4° |
H8 | C28 | C27 | H20 | 67.7° | 178.6° |
H8 | C28 | C29 | H21 | 48.9° | 54.5° |
H8 | C28 | C29 | H22 | 70.1° | 174.9° |
H9 | C28 | C27 | H19 | 67.6° | 58.7° |
H9 | C28 | C27 | H20 | 171.9° | 61.3° |
H9 | C28 | C29 | H21 | 169.2° | 65.6° |
H9 | C28 | C29 | H22 | 50.2° | 54.8° |
H10 | C1 | C2 | H11 | 0.7° | 0.0° |