QNU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
C10 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | N1 | sing | 1.40Å | 1.41Å | |
N1 | C7 | sing | 1.35Å | 1.36Å | |
C7 | C6 | sing | 1.51Å | 1.53Å | |
C7 | O | doub | 1.21Å | 1.24Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | N | sing | 1.47Å | 1.47Å | |
C6 | C17 | sing | 1.51Å | 1.51Å | |
N | C4 | sing | 1.47Å | 1.47Å | |
C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.51Å | 1.51Å | |
C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C | CL | sing | 1.74Å | 1.74Å | |
C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
N | H10 | sing | 1.01Å | 1.00Å | |
C2 | H12 | sing | 1.08Å | 1.08Å | |
C1 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H16 | sing | 1.08Å | 1.08Å | |
C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C12 | C11 | 120.6° | 119.5° |
C12 | C13 | C14 | 120.6° | 121.1° |
C12 | C13 | H8 | 119.7° | 119.4° |
C13 | C12 | H16 | 119.7° | 120.3° |
C12 | C11 | C10 | 123.2° | 122.0° |
C12 | C11 | C16 | 119.1° | 119.3° |
C11 | C12 | H16 | 119.7° | 120.2° |
C13 | C14 | C15 | 120.6° | 121.0° |
C14 | C13 | H8 | 119.7° | 119.5° |
C13 | C14 | H15 | 119.7° | 119.5° |
C11 | C10 | N2 | 124.2° | 120.2° |
C10 | C11 | C16 | 117.7° | 118.7° |
C11 | C10 | H7 | 117.9° | 119.9° |
C10 | N2 | C9 | 117.5° | 122.9° |
N2 | C10 | H7 | 117.9° | 119.9° |
C11 | C16 | C15 | 118.1° | 119.6° |
C11 | C16 | C8 | 118.0° | 118.2° |
C14 | C15 | C16 | 121.0° | 119.5° |
C14 | C15 | H9 | 119.5° | 120.3° |
C15 | C14 | H15 | 119.7° | 119.5° |
N2 | C9 | C8 | 125.1° | 121.6° |
N2 | C9 | H17 | 117.5° | 119.2° |
C15 | C16 | C8 | 123.9° | 122.1° |
C16 | C15 | H9 | 119.5° | 120.2° |
C16 | C8 | C9 | 117.5° | 118.4° |
C16 | C8 | N1 | 118.7° | 120.8° |
C9 | C8 | N1 | 123.7° | 120.8° |
C8 | C9 | H17 | 117.4° | 119.2° |
C8 | N1 | C7 | 127.4° | 120.0° |
C8 | N1 | H1 | 116.3° | 119.9° |
N1 | C7 | C6 | 114.5° | 119.9° |
N1 | C7 | O | 123.3° | 120.0° |
C7 | N1 | H1 | 116.3° | 120.1° |
C6 | C7 | O | 122.2° | 120.0° |
C7 | C6 | C5 | 110.5° | 109.4° |
C7 | C6 | C17 | 106.6° | 109.4° |
C7 | C6 | H6 | 109.9° | 109.3° |
C6 | C5 | N | 110.2° | 108.5° |
C5 | C6 | C17 | 109.8° | 109.9° |
C6 | C5 | H4 | 109.3° | 109.6° |
C6 | C5 | H5 | 109.3° | 109.6° |
C5 | C6 | H6 | 109.9° | 109.4° |
C5 | N | C4 | 112.3° | 110.3° |
N | C5 | H4 | 109.3° | 109.7° |
N | C5 | H5 | 109.3° | 109.6° |
C5 | N | H10 | 108.8° | 111.0° |
C6 | C17 | C18 | 120.1° | 118.5° |
C6 | C17 | C3 | 120.1° | 121.7° |
C17 | C6 | H6 | 110.1° | 109.4° |
N | C4 | C3 | 115.0° | 110.5° |
N | C4 | H2 | 108.1° | 109.3° |
N | C4 | H3 | 108.1° | 109.3° |
C4 | N | H10 | 108.7° | 110.9° |
C18 | C17 | C3 | 119.7° | 119.9° |
C17 | C18 | C | 119.6° | 120.3° |
C17 | C18 | H14 | 120.2° | 119.8° |
C17 | C3 | C4 | 121.4° | 121.8° |
C17 | C3 | C2 | 119.0° | 119.7° |
C18 | C | CL | 118.9° | 120.1° |
C18 | C | C1 | 121.6° | 119.8° |
C | C18 | H14 | 120.2° | 119.9° |
C4 | C3 | C2 | 119.6° | 118.4° |
C3 | C4 | H2 | 108.1° | 109.3° |
C3 | C4 | H3 | 108.1° | 109.2° |
C3 | C2 | C1 | 121.0° | 120.4° |
C3 | C2 | H12 | 119.5° | 119.8° |
CL | C | C1 | 119.4° | 120.1° |
C | C1 | C2 | 119.0° | 119.8° |
C | C1 | H13 | 120.5° | 120.1° |
C1 | C2 | H12 | 119.4° | 119.8° |
C2 | C1 | H13 | 120.5° | 120.1° |
H2 | C4 | H3 | 109.5° | 109.3° |
H4 | C5 | H5 | 109.5° | 109.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C12 | C11 | H16 | 180.0° | 179.9° |
C12 | C13 | C14 | H8 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 179.8° | 179.9° |
C13 | C12 | C11 | C16 | 0.2° | 0.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.0° |
C12 | C13 | C14 | H15 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.0° | 0.0° |
C12 | C11 | C10 | C16 | 180.0° | 179.9° |
C12 | C11 | C10 | N2 | 179.8° | 179.7° |
C12 | C11 | C16 | C15 | 0.3° | 0.0° |
C12 | C11 | C16 | C8 | 179.2° | 180.0° |
C12 | C11 | C10 | H7 | 0.2° | 0.0° |
C11 | C12 | C13 | H8 | 180.0° | 180.0° |
C13 | C14 | C15 | H15 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.0° | 0.1° |
C13 | C14 | C15 | H9 | 180.0° | 179.9° |
C14 | C13 | C12 | H16 | 180.0° | 179.9° |
C11 | C10 | N2 | H7 | 180.0° | 179.7° |
C11 | C10 | N2 | C9 | 0.3° | 0.3° |
C10 | C11 | C16 | C15 | 179.7° | 180.0° |
C10 | C11 | C16 | C8 | 0.8° | 0.0° |
C10 | C11 | C12 | H16 | 0.2° | 0.0° |
N2 | C10 | C11 | C16 | 0.1° | 0.3° |
C10 | N2 | C9 | C8 | 0.0° | 0.0° |
C10 | N2 | C9 | H17 | 180.0° | 180.0° |
C11 | C16 | C15 | C14 | 0.2° | 0.1° |
C11 | C16 | C15 | C8 | 179.4° | 180.0° |
C11 | C16 | C8 | C9 | 1.1° | 0.3° |
C11 | C16 | C8 | N1 | 173.8° | 180.0° |
C16 | C11 | C10 | H7 | 179.9° | 179.9° |
C11 | C16 | C15 | H9 | 179.8° | 179.9° |
C16 | C11 | C12 | H16 | 179.8° | 179.9° |
C14 | C15 | C16 | H9 | 180.0° | 180.0° |
C14 | C15 | C16 | C8 | 179.2° | 180.0° |
C15 | C14 | C13 | H8 | 179.9° | 179.9° |
N2 | C9 | C8 | C16 | 0.7° | 0.3° |
N2 | C9 | C8 | H17 | 180.0° | 180.0° |
N2 | C9 | C8 | N1 | 173.9° | 180.0° |
C9 | N2 | C10 | H7 | 179.7° | 180.0° |
C15 | C16 | C8 | C9 | 179.5° | 179.7° |
C15 | C16 | C8 | N1 | 5.6° | 0.0° |
C16 | C15 | C14 | H15 | 179.9° | 180.0° |
C16 | C8 | C9 | N1 | 174.6° | 179.7° |
C16 | C8 | N1 | C7 | 95.8° | 145.2° |
C16 | C8 | N1 | H1 | 84.2° | 35.1° |
C8 | C16 | C15 | H9 | 0.8° | 0.0° |
C16 | C8 | C9 | H17 | 179.3° | 179.7° |
C9 | C8 | N1 | C7 | 78.7° | 34.5° |
C9 | C8 | N1 | H1 | 101.3° | 145.2° |
C8 | N1 | C7 | H1 | 180.0° | 179.7° |
C8 | N1 | C7 | C6 | 178.8° | 175.8° |
C8 | N1 | C7 | O | 0.1° | 4.2° |
N1 | C8 | C9 | H17 | 6.1° | 0.0° |
N1 | C7 | C6 | O | 178.9° | 179.9° |
N1 | C7 | C6 | C5 | 81.3° | 60.0° |
N1 | C7 | C6 | C17 | 159.4° | 179.5° |
N1 | C7 | C6 | H6 | 40.1° | 59.8° |
C7 | C6 | C5 | C17 | 117.3° | 120.1° |
C7 | C6 | C5 | H6 | 121.5° | 119.8° |
C7 | C6 | C5 | N | 61.7° | 170.5° |
C7 | C6 | C17 | H6 | 119.2° | 119.7° |
C7 | C6 | C17 | C18 | 86.1° | 43.1° |
C7 | C6 | C17 | C3 | 93.7° | 137.0° |
C6 | C7 | N1 | H1 | 1.2° | 4.4° |
C7 | C6 | C5 | H4 | 58.4° | 50.8° |
C7 | C6 | C5 | H5 | 178.2° | 69.8° |
O | C7 | C6 | C5 | 97.5° | 120.0° |
O | C7 | C6 | C17 | 21.7° | 0.4° |
O | C7 | N1 | H1 | 179.9° | 175.5° |
O | C7 | C6 | H6 | 141.0° | 120.2° |
C6 | C5 | N | H4 | 120.1° | 119.7° |
C6 | C5 | N | H5 | 120.1° | 119.6° |
C5 | C6 | C17 | H6 | 121.1° | 120.2° |
C6 | C5 | N | C4 | 63.7° | 71.4° |
C5 | C6 | C17 | C18 | 154.3° | 163.2° |
C5 | C6 | C17 | C3 | 25.9° | 16.8° |
C6 | C5 | H4 | H5 | 119.7° | 120.4° |
C6 | C5 | N | H10 | 56.7° | 165.3° |
N | C5 | C6 | C17 | 55.6° | 50.4° |
C5 | N | C4 | H10 | 120.4° | 123.4° |
C5 | N | C4 | C3 | 38.9° | 52.5° |
C5 | N | C4 | H2 | 159.7° | 67.7° |
C5 | N | C4 | H3 | 81.9° | 172.7° |
N | C5 | H4 | H5 | 119.7° | 120.6° |
N | C5 | C6 | H6 | 176.8° | 69.7° |
C6 | C17 | C18 | C3 | 179.8° | 180.0° |
C6 | C17 | C18 | C | 178.3° | 179.9° |
C6 | C17 | C3 | C4 | 3.0° | 0.3° |
C6 | C17 | C3 | C2 | 179.5° | 179.8° |
C17 | C6 | C5 | H4 | 175.7° | 69.3° |
C17 | C6 | C5 | H5 | 64.5° | 170.1° |
C6 | C17 | C18 | H14 | 1.7° | 0.2° |
N | C4 | C3 | C17 | 8.5° | 17.4° |
N | C4 | C3 | H2 | 120.8° | 120.2° |
N | C4 | C3 | H3 | 120.8° | 120.2° |
N | C4 | C3 | C2 | 174.0° | 162.7° |
N | C4 | H2 | H3 | 117.5° | 119.5° |
C4 | N | C5 | H4 | 176.2° | 48.3° |
C4 | N | C5 | H5 | 56.4° | 169.0° |
C17 | C18 | C | H14 | 180.0° | 180.0° |
C18 | C17 | C3 | C4 | 177.2° | 179.7° |
C18 | C17 | C3 | C2 | 0.3° | 0.2° |
C17 | C18 | C | CL | 173.4° | 180.0° |
C17 | C18 | C | C1 | 2.3° | 0.0° |
C18 | C17 | C6 | H6 | 33.2° | 76.6° |
C3 | C17 | C18 | C | 1.5° | 0.1° |
C17 | C3 | C4 | C2 | 177.5° | 179.9° |
C17 | C3 | C2 | C1 | 0.1° | 0.1° |
C17 | C3 | C4 | H2 | 129.3° | 102.8° |
C17 | C3 | C4 | H3 | 112.3° | 137.6° |
C3 | C17 | C6 | H6 | 147.0° | 103.3° |
C17 | C3 | C2 | H12 | 179.8° | 179.8° |
C3 | C17 | C18 | H14 | 178.6° | 179.8° |
C18 | C | CL | C1 | 175.8° | 180.0° |
C18 | C | C1 | C2 | 1.9° | 0.0° |
C18 | C | C1 | H13 | 178.1° | 179.9° |
C4 | C3 | C2 | C1 | 177.7° | 179.8° |
C3 | C4 | H2 | H3 | 117.5° | 119.5° |
C3 | C4 | N | H10 | 81.6° | 175.9° |
C4 | C3 | C2 | H12 | 2.3° | 0.3° |
C3 | C2 | C1 | C | 0.6° | 0.0° |
C3 | C2 | C1 | H12 | 180.0° | 180.0° |
C2 | C3 | C4 | H2 | 53.2° | 77.1° |
C2 | C3 | C4 | H3 | 65.2° | 42.5° |
C3 | C2 | C1 | H13 | 179.4° | 180.0° |
CL | C | C1 | C2 | 173.8° | 179.9° |
CL | C | C1 | H13 | 6.2° | 0.1° |
CL | C | C18 | H14 | 6.5° | 0.0° |
C | C1 | C2 | H13 | 180.0° | 180.0° |
C | C1 | C2 | H12 | 179.4° | 180.0° |
C1 | C | C18 | H14 | 177.7° | 180.0° |
H2 | C4 | N | H10 | 39.3° | 55.7° |
H3 | C4 | N | H10 | 157.6° | 63.9° |
H4 | C5 | C6 | H6 | 63.1° | 170.6° |
H4 | C5 | N | H10 | 63.4° | 75.0° |
H5 | C5 | C6 | H6 | 56.7° | 50.0° |
H5 | C5 | N | H10 | 176.8° | 45.6° |
H8 | C13 | C14 | H15 | 0.0° | 0.0° |
H8 | C13 | C12 | H16 | 0.0° | 0.1° |
H9 | C15 | C14 | H15 | 0.0° | 0.0° |
H12 | C2 | C1 | H13 | 0.6° | 0.0° |