8QJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S7 | O8 | sing | 1.66Å | 1.73Å | |
S7 | C9 | sing | 1.76Å | 1.74Å | |
N10 | C9 | sing | 1.36Å | 1.33Å | Aromatic |
N10 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
C9 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
C13 | C12 | doub | 1.34Å | 1.40Å | Aromatic |
N11 | C12 | sing | 1.34Å | 1.35Å | Aromatic |
C12 | C14 | sing | 1.51Å | 1.51Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C20 | N19 | sing | 1.47Å | 1.47Å | |
C15 | N19 | sing | 1.47Å | 1.48Å | |
C15 | C16 | sing | 1.51Å | 1.51Å | |
N19 | C22 | sing | 1.47Å | 1.47Å | |
N19 | C23 | sing | 1.47Å | 1.47Å | |
C16 | O18 | doub | 1.21Å | 1.25Å | |
C16 | O17 | sing | 1.34Å | 1.25Å | |
O8 | H1 | sing | 0.97Å | 0.95Å | |
N10 | H2 | sing | 0.97Å | 1.00Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
O17 | H8 | sing | 0.97Å | 0.95Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C20 | H10 | sing | 1.09Å | 1.10Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O8 | S7 | C9 | 109.2° | 100.0° |
S7 | O8 | H1 | 109.5° | 114.0° |
S7 | C9 | N10 | 123.0° | 125.8° |
S7 | C9 | N11 | 121.7° | 125.8° |
C9 | N10 | C13 | 103.8° | 107.0° |
N10 | C9 | N11 | 115.3° | 108.4° |
C9 | N10 | H2 | 128.1° | 126.4° |
N10 | C13 | C12 | 108.6° | 107.0° |
C13 | N10 | H2 | 128.1° | 126.5° |
N10 | C13 | H4 | 125.7° | 126.5° |
C9 | N11 | C12 | 103.9° | 109.3° |
C13 | C12 | N11 | 108.4° | 108.3° |
C13 | C12 | C14 | 125.8° | 125.9° |
C12 | C13 | H4 | 125.7° | 126.5° |
N11 | C12 | C14 | 125.9° | 125.8° |
C12 | C14 | C15 | 110.7° | 109.5° |
C12 | C14 | H5 | 109.2° | 109.5° |
C12 | C14 | H6 | 109.2° | 109.5° |
C14 | C15 | N19 | 112.1° | 109.4° |
C14 | C15 | C16 | 108.0° | 109.5° |
C15 | C14 | H5 | 109.2° | 109.5° |
C15 | C14 | H6 | 109.1° | 109.5° |
C14 | C15 | H7 | 108.2° | 109.5° |
C20 | N19 | C15 | 110.7° | 109.5° |
C20 | N19 | C22 | 108.5° | 109.5° |
C20 | N19 | C23 | 108.3° | 109.5° |
N19 | C20 | H9 | 109.5° | 109.4° |
N19 | C20 | H10 | 109.5° | 109.5° |
N19 | C20 | H11 | 109.5° | 109.5° |
N19 | C15 | C16 | 111.0° | 109.5° |
C15 | N19 | C22 | 111.7° | 109.5° |
C15 | N19 | C23 | 109.1° | 109.4° |
N19 | C15 | H7 | 108.9° | 109.4° |
C15 | C16 | O18 | 118.2° | 120.0° |
C15 | C16 | O17 | 119.5° | 120.0° |
C16 | C15 | H7 | 108.6° | 109.5° |
C22 | N19 | C23 | 108.5° | 109.5° |
N19 | C22 | H12 | 109.5° | 109.4° |
N19 | C22 | H13 | 109.4° | 109.5° |
N19 | C22 | H14 | 109.5° | 109.4° |
N19 | C23 | H15 | 109.5° | 109.5° |
N19 | C23 | H16 | 109.5° | 109.4° |
N19 | C23 | H17 | 109.5° | 109.5° |
O18 | C16 | O17 | 122.4° | 120.0° |
C16 | O17 | H8 | 109.5° | 117.0° |
H5 | C14 | H6 | 109.5° | 109.4° |
H9 | C20 | H10 | 109.5° | 109.5° |
H9 | C20 | H11 | 109.5° | 109.5° |
H10 | C20 | H11 | 109.5° | 109.5° |
H12 | C22 | H13 | 109.5° | 109.5° |
H12 | C22 | H14 | 109.5° | 109.4° |
H13 | C22 | H14 | 109.5° | 109.5° |
H15 | C23 | H16 | 109.4° | 109.4° |
H15 | C23 | H17 | 109.5° | 109.5° |
H16 | C23 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | S7 | C9 | N10 | 159.3° | 89.7° |
O8 | S7 | C9 | N11 | 21.1° | 89.9° |
S7 | C9 | N10 | N11 | 179.7° | 179.7° |
S7 | C9 | N10 | C13 | 179.7° | 180.0° |
S7 | C9 | N11 | C12 | 179.6° | 180.0° |
C9 | S7 | O8 | H1 | 180.0° | 179.9° |
S7 | C9 | N10 | H2 | 0.3° | 0.0° |
C9 | N10 | C13 | H2 | 180.0° | 180.0° |
C9 | N10 | C13 | C12 | 0.1° | 0.2° |
N10 | C9 | N11 | C12 | 0.0° | 0.3° |
C9 | N10 | C13 | H4 | 179.9° | 180.0° |
C13 | N10 | C9 | N11 | 0.1° | 0.3° |
N10 | C13 | C12 | H4 | 180.0° | 179.8° |
N10 | C13 | C12 | N11 | 0.2° | 0.0° |
N10 | C13 | C12 | C14 | 179.9° | 179.8° |
C9 | N11 | C12 | C13 | 0.1° | 0.1° |
C9 | N11 | C12 | C14 | 179.9° | 180.0° |
N11 | C9 | N10 | H2 | 180.0° | 179.7° |
C13 | C12 | N11 | C14 | 179.8° | 179.9° |
C13 | C12 | C14 | C15 | 168.3° | 127.3° |
C12 | C13 | N10 | H2 | 179.9° | 179.8° |
C13 | C12 | C14 | H5 | 48.1° | 112.7° |
C13 | C12 | C14 | H6 | 71.5° | 7.3° |
N11 | C12 | C14 | C15 | 11.4° | 52.6° |
N11 | C12 | C13 | H4 | 179.8° | 179.9° |
N11 | C12 | C14 | H5 | 131.6° | 67.5° |
N11 | C12 | C14 | H6 | 108.8° | 172.6° |
C12 | C14 | C15 | H5 | 120.2° | 120.1° |
C12 | C14 | C15 | H6 | 120.2° | 120.0° |
C12 | C14 | C15 | N19 | 101.8° | 66.5° |
C12 | C14 | C15 | C16 | 135.7° | 173.5° |
C14 | C12 | C13 | H4 | 0.1° | 0.0° |
C12 | C14 | H5 | H6 | 119.4° | 120.0° |
C12 | C14 | C15 | H7 | 18.3° | 53.5° |
C14 | C15 | N19 | C20 | 83.5° | 52.7° |
C14 | C15 | N19 | C16 | 120.9° | 120.0° |
C14 | C15 | N19 | H7 | 119.7° | 119.9° |
C14 | C15 | C16 | H7 | 117.2° | 120.0° |
C14 | C15 | N19 | C22 | 37.5° | 67.3° |
C14 | C15 | N19 | C23 | 157.4° | 172.7° |
C14 | C15 | C16 | O18 | 122.5° | 97.9° |
C14 | C15 | C16 | O17 | 56.8° | 82.0° |
C15 | C14 | H5 | H6 | 119.4° | 120.0° |
C20 | N19 | C15 | C22 | 120.9° | 120.0° |
C20 | N19 | C15 | C23 | 119.1° | 120.0° |
C20 | N19 | C15 | C16 | 155.6° | 67.3° |
C20 | N19 | C22 | C23 | 117.5° | 120.0° |
C20 | N19 | C15 | H7 | 36.2° | 172.7° |
N19 | C20 | H9 | H10 | 120.0° | 120.0° |
N19 | C20 | H9 | H11 | 120.0° | 120.0° |
N19 | C20 | H10 | H11 | 120.0° | 120.0° |
C20 | N19 | C22 | H12 | 180.0° | 165.4° |
C20 | N19 | C22 | H13 | 60.0° | 74.6° |
C20 | N19 | C22 | H14 | 60.0° | 45.5° |
C20 | N19 | C23 | H15 | 180.0° | 53.6° |
C20 | N19 | C23 | H16 | 60.0° | 66.4° |
C20 | N19 | C23 | H17 | 60.0° | 173.6° |
N19 | C15 | C16 | H7 | 119.6° | 120.0° |
C15 | N19 | C22 | C23 | 120.3° | 120.0° |
N19 | C15 | C16 | O18 | 114.2° | 22.1° |
N19 | C15 | C16 | O17 | 66.4° | 157.9° |
N19 | C15 | C14 | H5 | 138.0° | 173.5° |
N19 | C15 | C14 | H6 | 18.4° | 53.5° |
C15 | N19 | C20 | H9 | 180.0° | 67.3° |
C15 | N19 | C20 | H10 | 60.0° | 172.6° |
C15 | N19 | C20 | H11 | 60.0° | 52.6° |
C15 | N19 | C22 | H12 | 57.8° | 45.4° |
C15 | N19 | C22 | H13 | 62.2° | 165.4° |
C15 | N19 | C22 | H14 | 177.8° | 74.5° |
C15 | N19 | C23 | H15 | 59.5° | 66.4° |
C15 | N19 | C23 | H16 | 179.5° | 173.6° |
C15 | N19 | C23 | H17 | 60.5° | 53.6° |
C16 | C15 | N19 | C22 | 83.4° | 172.7° |
C16 | C15 | N19 | C23 | 36.6° | 52.7° |
C15 | C16 | O18 | O17 | 179.3° | 179.9° |
C16 | C15 | C14 | H5 | 15.4° | 53.4° |
C16 | C15 | C14 | H6 | 104.2° | 66.5° |
C15 | C16 | O17 | H8 | 179.3° | 180.0° |
C22 | N19 | C15 | H7 | 157.2° | 52.7° |
C22 | N19 | C20 | H9 | 57.2° | 52.7° |
C22 | N19 | C20 | H10 | 62.9° | 67.3° |
C22 | N19 | C20 | H11 | 177.2° | 172.7° |
N19 | C22 | H12 | H13 | 120.0° | 120.0° |
N19 | C22 | H12 | H14 | 120.0° | 119.9° |
N19 | C22 | H13 | H14 | 120.0° | 120.0° |
C22 | N19 | C23 | H15 | 62.4° | 173.6° |
C22 | N19 | C23 | H16 | 57.6° | 53.6° |
C22 | N19 | C23 | H17 | 177.6° | 66.4° |
C23 | N19 | C15 | H7 | 82.9° | 67.4° |
C23 | N19 | C20 | H9 | 60.4° | 172.7° |
C23 | N19 | C20 | H10 | 179.5° | 52.7° |
C23 | N19 | C20 | H11 | 59.5° | 67.3° |
C23 | N19 | C22 | H12 | 62.5° | 74.6° |
C23 | N19 | C22 | H13 | 177.5° | 45.4° |
C23 | N19 | C22 | H14 | 57.5° | 165.5° |
N19 | C23 | H15 | H16 | 120.0° | 119.9° |
N19 | C23 | H15 | H17 | 120.0° | 120.0° |
N19 | C23 | H16 | H17 | 120.0° | 120.0° |
O18 | C16 | C15 | H7 | 5.4° | 142.1° |
O18 | C16 | O17 | H8 | 0.0° | 0.1° |
O17 | C16 | C15 | H7 | 174.0° | 38.0° |
H2 | N10 | C13 | H4 | 0.1° | 0.0° |
H5 | C14 | C15 | H7 | 101.9° | 66.6° |
H6 | C14 | C15 | H7 | 138.5° | 173.5° |
H9 | C20 | H10 | H11 | 120.0° | 120.0° |
H12 | C22 | H13 | H14 | 120.0° | 120.0° |
H15 | C23 | H16 | H17 | 120.0° | 120.0° |