6QR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
C11 | N2 | sing | 1.38Å | 1.44Å | Aromatic |
C11 | C12 | doub | 1.41Å | 1.51Å | Aromatic |
N2 | C10 | sing | 1.38Å | 1.31Å | Aromatic |
C14 | C13 | doub | 1.37Å | 1.44Å | Aromatic |
C10 | C9 | doub | 1.35Å | 1.32Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C9 | sing | 1.47Å | 1.45Å | Aromatic |
O4 | C7 | doub | 1.21Å | 1.26Å | |
C9 | S1 | sing | 1.76Å | 1.81Å | |
O3 | C7 | sing | 1.35Å | 1.25Å | |
C7 | C6 | sing | 1.48Å | 1.50Å | |
C6 | C8 | sing | 1.51Å | 1.50Å | |
C6 | N1 | doub | 1.27Å | 1.48Å | |
S1 | C8 | sing | 1.81Å | 1.80Å | |
C8 | C17 | sing | 1.55Å | 1.46Å | |
N1 | C5 | sing | 1.47Å | 1.46Å | |
O1 | C1 | doub | 1.21Å | 1.22Å | |
C17 | C5 | sing | 1.55Å | 1.52Å | |
C17 | C18 | sing | 1.53Å | 1.55Å | |
C5 | C2 | sing | 1.53Å | 1.52Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.50Å | |
C3 | O2 | sing | 1.43Å | 1.40Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.08Å | 1.08Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
O2 | H14 | sing | 0.97Å | 0.95Å | |
N2 | H15 | sing | 0.97Å | 1.00Å | |
C3 | H16 | sing | 1.09Å | 1.10Å | |
O3 | H17 | sing | 0.97Å | 0.95Å | |
C4 | H18 | sing | 1.09Å | 1.10Å | |
C4 | H19 | sing | 1.09Å | 1.10Å | |
C4 | H20 | sing | 1.09Å | 1.10Å | |
C5 | H21 | sing | 1.09Å | 1.10Å | |
C8 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C16 | C11 | 119.0° | 119.8° |
C16 | C15 | C14 | 120.3° | 120.7° |
C16 | C15 | H4 | 119.9° | 119.7° |
C15 | C16 | H5 | 120.5° | 120.1° |
C16 | C11 | N2 | 135.6° | 133.4° |
C16 | C11 | C12 | 123.2° | 119.3° |
C11 | C16 | H5 | 120.5° | 120.1° |
C15 | C14 | C13 | 121.6° | 120.5° |
C15 | C14 | H3 | 119.2° | 119.8° |
C14 | C15 | H4 | 119.9° | 119.7° |
N2 | C11 | C12 | 101.2° | 107.3° |
C11 | N2 | C10 | 119.1° | 109.9° |
C11 | N2 | H15 | 120.4° | 125.1° |
C11 | C12 | C13 | 117.1° | 119.9° |
C11 | C12 | C9 | 99.4° | 106.2° |
N2 | C10 | C9 | 100.5° | 109.7° |
N2 | C10 | H1 | 129.7° | 125.2° |
C10 | N2 | H15 | 120.4° | 125.1° |
C14 | C13 | C12 | 118.8° | 119.8° |
C14 | C13 | H2 | 120.6° | 120.1° |
C13 | C14 | H3 | 119.2° | 119.7° |
C10 | C9 | C12 | 119.8° | 107.0° |
C10 | C9 | S1 | 117.1° | 126.5° |
C9 | C10 | H1 | 129.7° | 125.1° |
C13 | C12 | C9 | 143.5° | 133.9° |
C12 | C13 | H2 | 120.6° | 120.1° |
C12 | C9 | S1 | 123.0° | 126.5° |
O4 | C7 | O3 | 119.6° | 119.9° |
O4 | C7 | C6 | 120.4° | 120.0° |
C9 | S1 | C8 | 117.7° | 103.0° |
O3 | C7 | C6 | 120.0° | 120.0° |
C7 | O3 | H17 | 109.5° | 117.0° |
C7 | C6 | C8 | 122.4° | 124.4° |
C7 | C6 | N1 | 122.4° | 124.4° |
C8 | C6 | N1 | 107.1° | 111.2° |
C6 | C8 | S1 | 115.7° | 110.6° |
C6 | C8 | C17 | 107.8° | 103.8° |
C6 | C8 | H23 | 107.3° | 110.6° |
C6 | N1 | C5 | 110.0° | 112.6° |
S1 | C8 | C17 | 113.3° | 110.5° |
S1 | C8 | H23 | 104.4° | 110.5° |
C8 | C17 | C5 | 108.8° | 100.8° |
C8 | C17 | C18 | 107.8° | 111.2° |
C8 | C17 | H12 | 110.5° | 111.2° |
C17 | C8 | H23 | 107.8° | 110.7° |
N1 | C5 | C17 | 106.1° | 105.1° |
N1 | C5 | C2 | 109.0° | 110.4° |
N1 | C5 | H21 | 109.3° | 110.3° |
O1 | C1 | C2 | 119.4° | 120.0° |
O1 | C1 | H9 | 120.3° | 120.0° |
C5 | C17 | C18 | 110.7° | 111.2° |
C17 | C5 | C2 | 115.2° | 110.3° |
C5 | C17 | H12 | 109.7° | 111.2° |
C17 | C5 | H21 | 108.5° | 110.3° |
C17 | C18 | H6 | 109.5° | 109.4° |
C17 | C18 | H7 | 109.5° | 109.5° |
C17 | C18 | H8 | 109.5° | 109.5° |
C18 | C17 | H12 | 109.3° | 111.0° |
C5 | C2 | C1 | 108.5° | 109.5° |
C5 | C2 | C3 | 116.7° | 109.5° |
C5 | C2 | H13 | 108.4° | 109.5° |
C2 | C5 | H21 | 108.6° | 110.4° |
C1 | C2 | C3 | 106.4° | 109.4° |
C2 | C1 | H9 | 120.3° | 120.1° |
C1 | C2 | H13 | 108.2° | 109.5° |
C2 | C3 | C4 | 113.7° | 109.5° |
C2 | C3 | O2 | 110.3° | 109.5° |
C3 | C2 | H13 | 108.5° | 109.4° |
C2 | C3 | H16 | 107.9° | 109.5° |
C4 | C3 | O2 | 107.6° | 109.5° |
C4 | C3 | H16 | 107.9° | 109.4° |
C3 | C4 | H18 | 109.5° | 109.4° |
C3 | C4 | H19 | 109.5° | 109.4° |
C3 | C4 | H20 | 109.5° | 109.5° |
C3 | O2 | H14 | 109.5° | 114.0° |
O2 | C3 | H16 | 109.4° | 109.5° |
H6 | C18 | H7 | 109.5° | 109.4° |
H6 | C18 | H8 | 109.4° | 109.5° |
H7 | C18 | H8 | 109.5° | 109.5° |
H18 | C4 | H19 | 109.5° | 109.5° |
H18 | C4 | H20 | 109.5° | 109.5° |
H19 | C4 | H20 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C16 | C11 | H5 | 180.0° | 179.9° |
C16 | C15 | C14 | H4 | 180.0° | 179.9° |
C15 | C16 | C11 | N2 | 179.9° | 180.0° |
C15 | C16 | C11 | C12 | 0.1° | 0.2° |
C16 | C15 | C14 | C13 | 0.0° | 0.1° |
C16 | C15 | C14 | H3 | 180.0° | 180.0° |
C11 | C16 | C15 | C14 | 0.0° | 0.1° |
C16 | C11 | N2 | C12 | 179.9° | 179.8° |
C16 | C11 | N2 | C10 | 179.9° | 180.0° |
C16 | C11 | C12 | C13 | 0.1° | 0.2° |
C16 | C11 | C12 | C9 | 179.7° | 179.8° |
C11 | C16 | C15 | H4 | 180.0° | 179.8° |
C16 | C11 | N2 | H15 | 0.1° | 0.0° |
C15 | C14 | C13 | H3 | 180.0° | 179.9° |
C15 | C14 | C13 | C12 | 0.0° | 0.1° |
C15 | C14 | C13 | H2 | 180.0° | 179.8° |
C14 | C15 | C16 | H5 | 180.0° | 179.8° |
C11 | N2 | C10 | H15 | 180.0° | 180.0° |
C11 | N2 | C10 | C9 | 0.4° | 0.0° |
N2 | C11 | C12 | C13 | 180.0° | 180.0° |
N2 | C11 | C12 | C9 | 0.4° | 0.4° |
C11 | N2 | C10 | H1 | 179.7° | 179.7° |
N2 | C11 | C16 | H5 | 0.0° | 0.1° |
C12 | C11 | N2 | C10 | 0.0° | 0.2° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C11 | C12 | C9 | C10 | 0.7° | 0.4° |
C11 | C12 | C13 | C9 | 179.4° | 179.5° |
C11 | C12 | C9 | S1 | 179.3° | 179.6° |
C11 | C12 | C13 | H2 | 179.9° | 180.0° |
C12 | C11 | C16 | H5 | 179.9° | 179.7° |
C12 | C11 | N2 | H15 | 180.0° | 179.8° |
N2 | C10 | C9 | H1 | 180.0° | 179.7° |
N2 | C10 | C9 | C12 | 0.7° | 0.2° |
N2 | C10 | C9 | S1 | 179.4° | 179.7° |
C14 | C13 | C12 | H2 | 180.0° | 180.0° |
C14 | C13 | C12 | C9 | 179.4° | 179.5° |
C13 | C14 | C15 | H4 | 180.0° | 180.0° |
C10 | C9 | C12 | C13 | 179.8° | 179.9° |
C10 | C9 | C12 | S1 | 178.6° | 179.9° |
C10 | C9 | S1 | C8 | 126.1° | 5.5° |
C9 | C10 | N2 | H15 | 179.6° | 180.0° |
C13 | C12 | C9 | S1 | 1.2° | 0.0° |
C12 | C13 | C14 | H3 | 180.0° | 180.0° |
C12 | C9 | S1 | C8 | 55.2° | 174.4° |
C12 | C9 | C10 | H1 | 179.3° | 179.9° |
C9 | C12 | C13 | H2 | 0.6° | 0.5° |
O4 | C7 | O3 | C6 | 179.2° | 179.9° |
O4 | C7 | C6 | C8 | 83.1° | 4.7° |
O4 | C7 | C6 | N1 | 132.1° | 175.3° |
O4 | C7 | O3 | H17 | 0.0° | 0.0° |
C9 | S1 | C8 | C6 | 58.1° | 172.1° |
C9 | S1 | C8 | C17 | 176.6° | 73.6° |
S1 | C9 | C10 | H1 | 0.6° | 0.1° |
C9 | S1 | C8 | H23 | 59.6° | 49.3° |
O3 | C7 | C6 | C8 | 96.1° | 175.4° |
O3 | C7 | C6 | N1 | 48.7° | 4.6° |
C7 | C6 | C8 | N1 | 149.4° | 180.0° |
C7 | C6 | C8 | S1 | 18.3° | 45.5° |
C7 | C6 | C8 | C17 | 146.3° | 164.0° |
C7 | C6 | N1 | C5 | 147.7° | 179.9° |
C6 | C7 | O3 | H17 | 179.2° | 180.0° |
C7 | C6 | C8 | H23 | 97.7° | 77.2° |
C6 | C8 | S1 | C17 | 125.2° | 114.3° |
C6 | C8 | S1 | H23 | 117.7° | 122.8° |
C6 | C8 | C17 | H23 | 115.6° | 118.7° |
C8 | C6 | N1 | C5 | 1.7° | 0.1° |
C6 | C8 | C17 | C5 | 3.2° | 23.6° |
C6 | C8 | C17 | C18 | 116.9° | 94.4° |
C6 | C8 | C17 | H12 | 123.7° | 141.5° |
N1 | C6 | C8 | S1 | 131.0° | 134.5° |
N1 | C6 | C8 | C17 | 3.0° | 15.9° |
C6 | N1 | C5 | C17 | 0.3° | 16.2° |
C6 | N1 | C5 | C2 | 124.8° | 135.1° |
C6 | N1 | C5 | H21 | 116.6° | 102.6° |
N1 | C6 | C8 | H23 | 112.9° | 102.8° |
S1 | C8 | C17 | H23 | 115.0° | 122.8° |
S1 | C8 | C17 | C5 | 132.6° | 142.1° |
S1 | C8 | C17 | C18 | 12.5° | 24.2° |
S1 | C8 | C17 | H12 | 106.9° | 100.0° |
C8 | C17 | C5 | N1 | 2.2° | 24.0° |
C8 | C17 | C5 | C18 | 118.3° | 117.9° |
C8 | C17 | C5 | H12 | 121.0° | 117.9° |
C8 | C17 | C18 | H12 | 120.2° | 124.3° |
C8 | C17 | C5 | C2 | 122.9° | 142.9° |
C8 | C17 | C18 | H6 | 180.0° | 49.6° |
C8 | C17 | C18 | H7 | 60.0° | 70.4° |
C8 | C17 | C18 | H8 | 60.0° | 169.6° |
C8 | C17 | C5 | H21 | 115.2° | 94.9° |
N1 | C5 | C17 | C2 | 120.7° | 118.9° |
N1 | C5 | C17 | H21 | 117.4° | 118.9° |
N1 | C5 | C17 | C18 | 116.1° | 93.9° |
N1 | C5 | C2 | H21 | 119.0° | 122.2° |
N1 | C5 | C2 | C1 | 21.5° | 51.9° |
N1 | C5 | C2 | C3 | 141.5° | 68.0° |
N1 | C5 | C17 | H12 | 123.2° | 141.9° |
N1 | C5 | C2 | H13 | 95.8° | 172.0° |
O1 | C1 | C2 | C5 | 88.8° | 127.3° |
O1 | C1 | C2 | H9 | 180.0° | 180.0° |
O1 | C1 | C2 | C3 | 144.9° | 112.8° |
O1 | C1 | C2 | H13 | 28.5° | 7.2° |
C5 | C17 | C18 | H12 | 120.9° | 124.3° |
C17 | C5 | C2 | H21 | 121.9° | 122.1° |
C17 | C5 | C2 | C1 | 140.5° | 63.7° |
C17 | C5 | C2 | C3 | 99.4° | 176.3° |
C5 | C17 | C18 | H6 | 61.1° | 61.9° |
C5 | C17 | C18 | H7 | 58.9° | 178.1° |
C5 | C17 | C18 | H8 | 178.9° | 58.1° |
C17 | C5 | C2 | H13 | 23.3° | 56.4° |
C5 | C17 | C8 | H23 | 112.4° | 95.1° |
C18 | C17 | C5 | C2 | 4.6° | 25.0° |
C17 | C18 | H6 | H7 | 120.0° | 120.0° |
C17 | C18 | H6 | H8 | 120.0° | 120.0° |
C17 | C18 | H7 | H8 | 120.0° | 120.0° |
C18 | C17 | C5 | H21 | 126.5° | 147.2° |
C18 | C17 | C8 | H23 | 127.5° | 147.0° |
C5 | C2 | C1 | C3 | 126.3° | 119.9° |
C5 | C2 | C1 | H13 | 117.4° | 120.1° |
C5 | C2 | C3 | H13 | 122.7° | 120.0° |
C5 | C2 | C3 | C4 | 28.5° | 60.0° |
C5 | C2 | C3 | O2 | 92.4° | 180.0° |
C5 | C2 | C1 | H9 | 91.2° | 52.7° |
C2 | C5 | C17 | H12 | 116.1° | 99.2° |
C5 | C2 | C3 | H16 | 148.2° | 59.9° |
C1 | C2 | C3 | H13 | 116.2° | 120.0° |
C1 | C2 | C3 | C4 | 92.6° | 180.0° |
C1 | C2 | C3 | O2 | 146.5° | 60.1° |
C1 | C2 | C3 | H16 | 27.0° | 60.0° |
C1 | C2 | C5 | H21 | 97.6° | 174.1° |
C2 | C3 | C4 | O2 | 122.4° | 120.0° |
C2 | C3 | C4 | H16 | 119.6° | 120.0° |
C2 | C3 | O2 | H16 | 118.5° | 120.1° |
C3 | C2 | C1 | H9 | 35.1° | 67.2° |
C2 | C3 | O2 | H14 | 180.0° | 180.0° |
C2 | C3 | C4 | H18 | 180.0° | 60.0° |
C2 | C3 | C4 | H19 | 60.0° | 60.0° |
C2 | C3 | C4 | H20 | 60.0° | 180.0° |
C3 | C2 | C5 | H21 | 22.5° | 54.2° |
C4 | C3 | O2 | H16 | 117.0° | 119.9° |
C4 | C3 | C2 | H13 | 151.2° | 60.0° |
C4 | C3 | O2 | H14 | 55.5° | 60.0° |
C3 | C4 | H18 | H19 | 120.0° | 119.9° |
C3 | C4 | H18 | H20 | 120.0° | 120.0° |
C3 | C4 | H19 | H20 | 120.0° | 120.0° |
O2 | C3 | C2 | H13 | 30.3° | 60.0° |
O2 | C3 | C4 | H18 | 57.6° | 60.0° |
O2 | C3 | C4 | H19 | 62.4° | 180.0° |
O2 | C3 | C4 | H20 | 177.6° | 60.0° |
H1 | C10 | N2 | H15 | 0.3° | 0.3° |
H2 | C13 | C14 | H3 | 0.0° | 0.1° |
H3 | C14 | C15 | H4 | 0.0° | 0.1° |
H4 | C15 | C16 | H5 | 0.0° | 0.3° |
H6 | C18 | H7 | H8 | 120.0° | 120.0° |
H6 | C18 | C17 | H12 | 59.8° | 173.8° |
H7 | C18 | C17 | H12 | 179.8° | 53.8° |
H8 | C18 | C17 | H12 | 60.2° | 66.2° |
H9 | C1 | C2 | H13 | 151.4° | 172.8° |
H12 | C17 | C5 | H21 | 5.8° | 23.0° |
H12 | C17 | C8 | H23 | 8.1° | 22.8° |
H13 | C2 | C3 | H16 | 89.1° | 180.0° |
H13 | C2 | C5 | H21 | 145.2° | 65.8° |
H14 | O2 | C3 | H16 | 61.5° | 59.9° |
H16 | C3 | C4 | H18 | 60.4° | 180.0° |
H16 | C3 | C4 | H19 | 179.6° | 60.1° |
H16 | C3 | C4 | H20 | 59.6° | 60.0° |
H18 | C4 | H19 | H20 | 120.0° | 120.1° |