Q8R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.51Å | |
C11 | C10 | sing | 1.53Å | 1.51Å | |
C10 | N4 | sing | 1.46Å | 1.45Å | |
N4 | C9 | sing | 1.38Å | 1.35Å | |
N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
N1 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
C5 | N | sing | 1.36Å | 1.37Å | Aromatic |
C6 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
C9 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
N | C4 | sing | 1.47Å | 1.46Å | |
O1 | C1 | sing | 1.43Å | 1.42Å | |
N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
C7 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
C1 | C4 | sing | 1.54Å | 1.52Å | |
C1 | C | sing | 1.55Å | 1.53Å | |
C4 | O3 | sing | 1.44Å | 1.41Å | |
C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
C | C2 | sing | 1.54Å | 1.53Å | |
C | O | sing | 1.43Å | 1.42Å | |
C3 | C2 | sing | 1.53Å | 1.51Å | |
C3 | O2 | sing | 1.43Å | 1.42Å | |
O3 | C2 | sing | 1.44Å | 1.44Å | |
O1 | H1 | sing | 0.97Å | 0.95Å | |
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 | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
O2 | H7 | sing | 0.97Å | 0.95Å | |
O | H8 | sing | 0.97Å | 0.95Å | |
C8 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
N4 | H14 | sing | 0.97Å | 1.00Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C1 | H16 | sing | 1.09Å | 1.10Å | |
C2 | H17 | sing | 1.09Å | 1.10Å | |
C3 | H18 | sing | 1.09Å | 1.10Å | |
C3 | H19 | sing | 1.09Å | 1.10Å | |
C4 | H20 | sing | 1.09Å | 1.10Å | |
C5 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C16 | C17 | 120.3° | 120.0° |
C16 | C15 | C14 | 119.6° | 120.0° |
C16 | C15 | H4 | 120.2° | 120.0° |
C15 | C16 | H5 | 119.8° | 120.0° |
C16 | C17 | C12 | 120.6° | 120.0° |
C17 | C16 | H5 | 119.9° | 120.0° |
C16 | C17 | H6 | 119.7° | 120.0° |
C15 | C14 | C13 | 120.3° | 120.0° |
C15 | C14 | H3 | 119.8° | 120.0° |
C14 | C15 | H4 | 120.2° | 120.0° |
C17 | C12 | C13 | 118.5° | 120.0° |
C17 | C12 | C11 | 120.7° | 120.0° |
C12 | C17 | H6 | 119.7° | 120.0° |
C14 | C13 | C12 | 120.7° | 120.0° |
C14 | C13 | H2 | 119.7° | 120.0° |
C13 | C14 | H3 | 119.9° | 120.0° |
C13 | C12 | C11 | 120.7° | 120.0° |
C12 | C13 | H2 | 119.7° | 120.0° |
C12 | C11 | C10 | 113.3° | 109.5° |
C12 | C11 | H12 | 108.5° | 109.5° |
C12 | C11 | H13 | 108.5° | 109.4° |
C11 | C10 | N4 | 110.3° | 109.5° |
C11 | C10 | H10 | 109.3° | 109.5° |
C11 | C10 | H11 | 109.3° | 109.4° |
C10 | C11 | H12 | 108.5° | 109.5° |
C10 | C11 | H13 | 108.5° | 109.5° |
C10 | N4 | C9 | 125.2° | 120.0° |
N4 | C10 | H10 | 109.3° | 109.5° |
N4 | C10 | H11 | 109.3° | 109.5° |
C10 | N4 | H14 | 105.4° | 120.0° |
N4 | C9 | C6 | 123.7° | 120.8° |
N4 | C9 | N3 | 117.9° | 120.8° |
C9 | N4 | H14 | 105.4° | 120.0° |
C5 | N1 | C6 | 103.7° | 109.5° |
N1 | C5 | N | 114.1° | 109.9° |
N1 | C5 | H21 | 123.0° | 125.1° |
N1 | C6 | C9 | 133.0° | 134.7° |
N1 | C6 | C7 | 110.7° | 107.1° |
C5 | N | C7 | 105.8° | 107.5° |
C5 | N | C4 | 127.5° | 126.2° |
N | C5 | H21 | 123.0° | 125.0° |
C9 | C6 | C7 | 116.2° | 118.2° |
C6 | C9 | N3 | 118.3° | 118.5° |
C6 | C7 | N | 105.7° | 106.0° |
C6 | C7 | N2 | 126.8° | 119.1° |
C9 | N3 | C8 | 118.4° | 121.1° |
C7 | N | C4 | 126.6° | 126.3° |
N | C7 | N2 | 127.5° | 135.0° |
N | C4 | C1 | 114.8° | 110.4° |
N | C4 | O3 | 108.1° | 110.4° |
N | C4 | H20 | 109.5° | 110.3° |
O1 | C1 | C4 | 109.5° | 110.5° |
O1 | C1 | C | 112.1° | 110.5° |
C1 | O1 | H1 | 109.5° | 114.0° |
O1 | C1 | H16 | 112.3° | 110.4° |
N3 | C8 | N2 | 128.9° | 122.5° |
N3 | C8 | H9 | 115.6° | 118.7° |
C7 | N2 | C8 | 111.4° | 120.7° |
C4 | C1 | C | 101.2° | 104.1° |
C1 | C4 | O3 | 105.6° | 104.8° |
C4 | C1 | H16 | 110.8° | 110.6° |
C1 | C4 | H20 | 108.6° | 110.4° |
C1 | C | C2 | 103.2° | 104.1° |
C1 | C | O | 112.3° | 110.5° |
C1 | C | H15 | 109.6° | 110.7° |
C | C1 | H16 | 110.5° | 110.6° |
C4 | O3 | C2 | 109.1° | 105.3° |
O3 | C4 | H20 | 110.1° | 110.5° |
N2 | C8 | H9 | 115.5° | 118.8° |
C2 | C | O | 110.7° | 110.5° |
C | C2 | C3 | 115.3° | 110.4° |
C | C2 | O3 | 106.8° | 104.8° |
C2 | C | H15 | 109.5° | 110.5° |
C | C2 | H17 | 108.0° | 110.4° |
C | O | H8 | 109.5° | 114.0° |
O | C | H15 | 111.1° | 110.4° |
C2 | C3 | O2 | 110.6° | 109.5° |
C3 | C2 | O3 | 109.4° | 110.4° |
C3 | C2 | H17 | 108.2° | 110.4° |
C2 | C3 | H18 | 109.2° | 109.5° |
C2 | C3 | H19 | 109.2° | 109.5° |
C3 | O2 | H7 | 109.5° | 114.0° |
O2 | C3 | H18 | 109.2° | 109.5° |
O2 | C3 | H19 | 109.2° | 109.5° |
O3 | C2 | H17 | 109.1° | 110.3° |
H10 | C10 | H11 | 109.4° | 109.5° |
H12 | C11 | H13 | 109.5° | 109.5° |
H18 | C3 | H19 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C16 | C17 | H5 | 180.0° | 179.7° |
C16 | C15 | C14 | H4 | 180.0° | 180.0° |
C15 | C16 | C17 | C12 | 0.2° | 0.6° |
C16 | C15 | C14 | C13 | 0.0° | 0.0° |
C16 | C15 | C14 | H3 | 180.0° | 180.0° |
C15 | C16 | C17 | H6 | 179.8° | 180.0° |
C17 | C16 | C15 | C14 | 0.1° | 0.3° |
C16 | C17 | C12 | H6 | 180.0° | 179.4° |
C16 | C17 | C12 | C13 | 0.2° | 0.6° |
C16 | C17 | C12 | C11 | 178.9° | 179.7° |
C17 | C16 | C15 | H4 | 180.0° | 179.7° |
C15 | C14 | C13 | H3 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.0° | 0.0° |
C15 | C14 | C13 | H2 | 180.0° | 180.0° |
C14 | C15 | C16 | H5 | 180.0° | 180.0° |
C17 | C12 | C13 | C14 | 0.1° | 0.3° |
C17 | C12 | C13 | C11 | 179.0° | 179.7° |
C17 | C12 | C11 | C10 | 117.8° | 90.3° |
C17 | C12 | C13 | H2 | 179.9° | 179.7° |
C12 | C17 | C16 | H5 | 179.9° | 179.7° |
C17 | C12 | C11 | H12 | 2.8° | 29.7° |
C17 | C12 | C11 | H13 | 121.6° | 149.7° |
C14 | C13 | C12 | H2 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 178.9° | 180.0° |
C13 | C14 | C15 | H4 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 63.2° | 90.0° |
C12 | C13 | C14 | H3 | 180.0° | 180.0° |
C13 | C12 | C17 | H6 | 179.8° | 180.0° |
C13 | C12 | C11 | H12 | 176.2° | 150.0° |
C13 | C12 | C11 | H13 | 57.4° | 30.0° |
C12 | C11 | C10 | H12 | 120.6° | 120.0° |
C12 | C11 | C10 | H13 | 120.6° | 120.0° |
C12 | C11 | C10 | N4 | 176.2° | 180.0° |
C11 | C12 | C13 | H2 | 1.1° | 0.0° |
C11 | C12 | C17 | H6 | 1.1° | 0.3° |
C12 | C11 | C10 | H10 | 56.0° | 60.0° |
C12 | C11 | C10 | H11 | 63.7° | 60.0° |
C12 | C11 | H12 | H13 | 118.3° | 120.0° |
C11 | C10 | N4 | H10 | 120.2° | 120.0° |
C11 | C10 | N4 | H11 | 120.1° | 120.0° |
C11 | C10 | N4 | C9 | 86.1° | 180.0° |
C11 | C10 | H10 | H11 | 119.6° | 119.9° |
C10 | C11 | H12 | H13 | 118.2° | 120.0° |
C11 | C10 | N4 | H14 | 151.8° | 0.0° |
C10 | N4 | C9 | H14 | 122.1° | 179.9° |
C10 | N4 | C9 | C6 | 2.8° | 179.3° |
C10 | N4 | C9 | N3 | 176.2° | 0.0° |
N4 | C10 | H10 | H11 | 119.6° | 120.1° |
N4 | C10 | C11 | H12 | 63.3° | 60.0° |
N4 | C10 | C11 | H13 | 55.6° | 60.0° |
N4 | C9 | C6 | N1 | 1.1° | 0.1° |
N4 | C9 | C6 | N3 | 179.0° | 179.3° |
N4 | C9 | C6 | C7 | 179.7° | 179.7° |
N4 | C9 | N3 | C8 | 179.1° | 180.0° |
C9 | N4 | C10 | H10 | 34.0° | 60.0° |
C9 | N4 | C10 | H11 | 153.7° | 60.0° |
N1 | C5 | N | H21 | 180.0° | 179.8° |
C5 | N1 | C6 | C9 | 179.0° | 180.0° |
C5 | N1 | C6 | C7 | 0.2° | 0.4° |
N1 | C5 | N | C7 | 1.0° | 0.0° |
N1 | C5 | N | C4 | 174.6° | 180.0° |
C6 | N1 | C5 | N | 0.5° | 0.3° |
N1 | C6 | C9 | C7 | 179.2° | 179.6° |
N1 | C6 | C9 | N3 | 179.9° | 179.2° |
N1 | C6 | C7 | N | 0.8° | 0.5° |
N1 | C6 | C7 | N2 | 179.6° | 179.8° |
C6 | N1 | C5 | H21 | 179.5° | 180.0° |
C5 | N | C7 | C6 | 1.1° | 0.3° |
C5 | N | C7 | C4 | 175.7° | 180.0° |
C5 | N | C7 | N2 | 179.4° | 180.0° |
C5 | N | C4 | C1 | 44.1° | 95.0° |
C5 | N | C4 | O3 | 73.5° | 20.4° |
C5 | N | C4 | H20 | 166.6° | 142.7° |
C9 | C6 | C7 | N | 178.5° | 179.9° |
C6 | C9 | N3 | C8 | 0.1° | 0.7° |
C9 | C6 | C7 | N2 | 1.0° | 0.1° |
C6 | C9 | N4 | H14 | 119.3° | 0.8° |
C7 | C6 | C9 | N3 | 0.7° | 0.4° |
C6 | C7 | N | N2 | 179.5° | 179.7° |
C6 | C7 | N | C4 | 174.6° | 179.7° |
C6 | C7 | N2 | C8 | 0.5° | 0.3° |
C9 | N3 | C8 | N2 | 0.5° | 0.6° |
C9 | N3 | C8 | H9 | 179.4° | 179.5° |
N3 | C9 | N4 | H14 | 61.7° | 179.9° |
C7 | N | C4 | C1 | 141.2° | 85.0° |
C7 | N | C4 | O3 | 101.3° | 159.6° |
N | C7 | N2 | C8 | 178.9° | 180.0° |
C7 | N | C4 | H20 | 18.7° | 37.3° |
C7 | N | C5 | H21 | 178.9° | 179.7° |
N | C4 | C1 | O1 | 84.7° | 98.5° |
C4 | N | C7 | N2 | 4.9° | 0.0° |
N | C4 | C1 | O3 | 119.0° | 118.8° |
N | C4 | C1 | H20 | 122.9° | 122.2° |
N | C4 | C1 | C | 156.9° | 142.8° |
N | C4 | O3 | H20 | 119.6° | 122.2° |
N | C4 | O3 | C2 | 152.5° | 159.4° |
N | C4 | C1 | H16 | 39.6° | 24.1° |
C4 | N | C5 | H21 | 5.4° | 0.3° |
O1 | C1 | C4 | C | 118.5° | 118.6° |
O1 | C1 | C4 | H16 | 124.3° | 122.6° |
O1 | C1 | C | H16 | 126.1° | 122.6° |
O1 | C1 | C4 | O3 | 156.3° | 142.6° |
O1 | C1 | C | C2 | 148.3° | 118.6° |
O1 | C1 | C | O | 29.0° | 0.0° |
O1 | C1 | C | H15 | 95.0° | 122.7° |
O1 | C1 | C4 | H20 | 38.2° | 23.6° |
N3 | C8 | N2 | C7 | 0.4° | 0.0° |
N3 | C8 | N2 | H9 | 180.0° | 179.9° |
C7 | N2 | C8 | H9 | 179.6° | 180.0° |
C4 | C1 | C | H16 | 117.4° | 118.8° |
C1 | C4 | O3 | H20 | 117.1° | 118.9° |
C4 | C1 | C | C2 | 31.8° | 0.0° |
C4 | C1 | C | O | 87.5° | 118.6° |
C1 | C4 | O3 | C2 | 29.2° | 40.5° |
C4 | C1 | O1 | H1 | 180.0° | 180.0° |
C4 | C1 | C | H15 | 148.4° | 118.7° |
C | C1 | C4 | O3 | 37.9° | 24.0° |
C1 | C | C2 | O | 120.4° | 118.7° |
C1 | C | C2 | H15 | 116.7° | 118.8° |
C1 | C | O | H15 | 123.1° | 122.8° |
C1 | C | C2 | C3 | 105.8° | 142.8° |
C1 | C | C2 | O3 | 16.0° | 23.9° |
C | C1 | O1 | H1 | 68.6° | 65.4° |
C1 | C | O | H8 | 180.0° | 176.1° |
C1 | C | C2 | H17 | 133.2° | 94.8° |
C | C1 | C4 | H20 | 80.2° | 95.0° |
C4 | O3 | C2 | C | 7.9° | 40.5° |
C4 | O3 | C2 | C3 | 133.3° | 159.4° |
O3 | C4 | C1 | H16 | 79.3° | 94.8° |
C4 | O3 | C2 | H17 | 108.5° | 78.3° |
C2 | C | O | H15 | 122.0° | 122.6° |
C | C2 | C3 | O3 | 120.3° | 115.4° |
C | C2 | C3 | H17 | 121.0° | 122.3° |
C | C2 | C3 | O2 | 84.9° | 178.2° |
C | C2 | O3 | H17 | 116.4° | 118.8° |
C2 | C | O | H8 | 65.1° | 61.4° |
C2 | C | C1 | H16 | 85.6° | 118.7° |
C | C2 | C3 | H18 | 35.3° | 61.8° |
C | C2 | C3 | H19 | 154.9° | 58.1° |
O | C | C2 | C3 | 133.8° | 98.5° |
O | C | C2 | O3 | 104.4° | 142.6° |
O | C | C1 | H16 | 155.1° | 122.6° |
O | C | C2 | H17 | 12.8° | 23.8° |
C2 | C3 | O2 | H18 | 120.2° | 120.0° |
C2 | C3 | O2 | H19 | 120.2° | 120.1° |
C3 | C2 | O3 | H17 | 118.2° | 122.3° |
C2 | C3 | O2 | H7 | 180.0° | 180.0° |
C3 | C2 | C | H15 | 10.9° | 24.0° |
C2 | C3 | H18 | H19 | 119.5° | 120.0° |
O2 | C3 | C2 | O3 | 154.8° | 66.4° |
O2 | C3 | C2 | H17 | 36.1° | 55.8° |
O2 | C3 | H18 | H19 | 119.5° | 119.9° |
O3 | C2 | C | H15 | 132.7° | 94.9° |
O3 | C2 | C3 | H18 | 85.1° | 53.6° |
O3 | C2 | C3 | H19 | 34.6° | 173.5° |
C2 | O3 | C4 | H20 | 87.9° | 78.4° |
H1 | O1 | C1 | H16 | 56.5° | 57.3° |
H2 | C13 | C14 | H3 | 0.0° | 0.0° |
H3 | C14 | C15 | H4 | 0.0° | 0.0° |
H4 | C15 | C16 | H5 | 0.0° | 0.0° |
H5 | C16 | C17 | H6 | 0.1° | 0.3° |
H7 | O2 | C3 | H18 | 59.8° | 59.9° |
H7 | O2 | C3 | H19 | 59.8° | 59.9° |
H8 | O | C | H15 | 56.9° | 61.2° |
H10 | C10 | C11 | H12 | 176.6° | NaN° |
H10 | C10 | C11 | H13 | 64.6° | 60.0° |
H10 | C10 | N4 | H14 | 88.1° | 120.0° |
H11 | C10 | C11 | H12 | 56.9° | 60.0° |
H11 | C10 | C11 | H13 | 175.7° | 180.0° |
H11 | C10 | N4 | H14 | 31.6° | 119.9° |
H15 | C | C1 | H16 | 31.1° | 0.0° |
H15 | C | C2 | H17 | 110.2° | 146.4° |
H16 | C1 | C4 | H20 | 162.6° | 146.2° |
H17 | C2 | C3 | H18 | 156.2° | 175.8° |
H17 | C2 | C3 | H19 | 84.1° | 64.2° |