NQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C15 | sing | 1.74Å | 1.73Å | |
| N3 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.43Å | 1.43Å | |
| C16 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | N4 | trip | 1.14Å | 1.14Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C11 | sing | 1.40Å | 1.40Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | O1 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.39Å | |
| C8 | N | sing | 1.40Å | 1.39Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| N | C1 | sing | 1.35Å | 1.38Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| C1 | O | doub | 1.22Å | 1.22Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C15 | N3 | 116.2° | 119.7° |
| CL | C15 | C16 | 119.0° | 119.7° |
| C15 | N3 | C14 | 116.8° | 122.1° |
| N3 | C15 | C16 | 124.8° | 120.6° |
| N3 | C14 | C13 | 124.1° | 121.3° |
| N3 | C14 | H9 | 117.9° | 119.3° |
| C15 | C16 | C17 | 122.4° | 120.6° |
| C15 | C16 | C12 | 117.7° | 118.7° |
| C14 | C13 | C12 | 118.7° | 119.3° |
| C13 | C14 | H9 | 118.0° | 119.5° |
| C14 | C13 | H10 | 120.6° | 120.3° |
| C17 | C16 | C12 | 119.8° | 120.7° |
| C16 | C17 | N4 | 177.6° | 180.0° |
| C16 | C12 | C13 | 117.9° | 118.1° |
| C16 | C12 | N2 | 120.8° | 120.9° |
| C13 | C12 | N2 | 121.3° | 120.9° |
| C12 | C13 | H10 | 120.7° | 120.4° |
| C12 | N2 | C11 | 125.3° | 120.0° |
| C12 | N2 | H11 | 117.4° | 120.0° |
| N2 | C11 | C10 | 120.0° | 119.9° |
| N2 | C11 | C18 | 119.5° | 119.9° |
| C11 | N2 | H11 | 117.4° | 120.0° |
| C10 | C11 | C18 | 120.5° | 120.2° |
| C11 | C10 | C9 | 120.9° | 120.2° |
| C11 | C10 | H12 | 119.6° | 119.9° |
| C11 | C18 | C7 | 118.3° | 119.8° |
| C11 | C18 | H17 | 120.9° | 120.1° |
| C10 | C9 | C8 | 118.4° | 119.9° |
| C9 | C10 | H12 | 119.6° | 119.9° |
| C10 | C9 | H13 | 120.8° | 120.0° |
| C18 | C7 | C8 | 121.1° | 119.9° |
| C18 | C7 | N1 | 132.0° | 133.3° |
| C7 | C18 | H17 | 120.8° | 120.1° |
| C6 | C4 | C5 | 110.8° | 109.5° |
| C6 | C4 | C3 | 110.8° | 109.5° |
| C6 | C4 | O1 | 108.5° | 109.5° |
| C4 | C6 | H1 | 109.5° | 109.5° |
| C4 | C6 | H2 | 109.5° | 109.4° |
| C4 | C6 | H3 | 109.5° | 109.4° |
| C5 | C4 | C3 | 111.2° | 109.5° |
| C5 | C4 | O1 | 107.8° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C9 | C8 | N | 132.0° | 133.2° |
| C8 | C9 | H13 | 120.8° | 120.1° |
| C4 | C3 | C2 | 113.5° | 109.5° |
| C3 | C4 | O1 | 107.7° | 109.4° |
| C4 | C3 | H18 | 108.4° | 109.5° |
| C4 | C3 | H19 | 108.4° | 109.4° |
| C3 | C2 | N1 | 111.8° | 109.5° |
| C3 | C2 | H7 | 108.9° | 109.5° |
| C3 | C2 | H8 | 108.9° | 109.5° |
| C2 | C3 | H18 | 108.4° | 109.5° |
| C2 | C3 | H19 | 108.4° | 109.5° |
| C4 | O1 | H20 | 109.5° | 114.0° |
| C8 | C7 | N1 | 106.9° | 106.8° |
| C7 | C8 | N | 107.2° | 106.8° |
| C7 | N1 | C2 | 126.4° | 125.8° |
| C7 | N1 | C1 | 109.9° | 108.4° |
| C8 | N | C1 | 109.9° | 108.3° |
| C8 | N | C | 126.2° | 125.9° |
| C2 | N1 | C1 | 123.6° | 125.8° |
| N1 | C2 | H7 | 108.9° | 109.5° |
| N1 | C2 | H8 | 108.9° | 109.5° |
| N1 | C1 | N | 106.1° | 109.7° |
| N1 | C1 | O | 126.9° | 125.1° |
| C1 | N | C | 123.9° | 125.8° |
| N | C1 | O | 127.0° | 125.1° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H4 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C15 | N3 | C16 | 177.0° | 180.0° |
| CL | C15 | N3 | C14 | 175.9° | 180.0° |
| CL | C15 | C16 | C17 | 7.4° | 0.0° |
| CL | C15 | C16 | C12 | 174.7° | 180.0° |
| C15 | N3 | C14 | C13 | 0.3° | 0.0° |
| N3 | C15 | C16 | C17 | 175.7° | 180.0° |
| N3 | C15 | C16 | C12 | 2.2° | 0.0° |
| C15 | N3 | C14 | H9 | 179.7° | 180.0° |
| C14 | N3 | C15 | C16 | 1.1° | 0.0° |
| N3 | C14 | C13 | H9 | 180.0° | 180.0° |
| N3 | C14 | C13 | C12 | 0.5° | 0.0° |
| N3 | C14 | C13 | H10 | 179.5° | 179.9° |
| C15 | C16 | C17 | C12 | 177.9° | 180.0° |
| C15 | C16 | C17 | N4 | 172.6° | 105.8° |
| C15 | C16 | C12 | C13 | 1.8° | 0.0° |
| C15 | C16 | C12 | N2 | 176.1° | 180.0° |
| C14 | C13 | C12 | C16 | 0.6° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | N2 | 177.3° | 180.0° |
| C17 | C16 | C12 | C13 | 176.1° | 180.0° |
| C17 | C16 | C12 | N2 | 6.0° | 0.0° |
| C12 | C16 | C17 | N4 | 5.3° | 74.2° |
| C16 | C12 | C13 | N2 | 177.9° | 180.0° |
| C16 | C12 | N2 | C11 | 179.0° | 172.6° |
| C16 | C12 | C13 | H10 | 179.4° | 179.9° |
| C16 | C12 | N2 | H11 | 1.0° | 7.5° |
| C13 | C12 | N2 | C11 | 1.1° | 7.4° |
| C12 | C13 | C14 | H9 | 179.5° | 180.0° |
| C13 | C12 | N2 | H11 | 178.9° | 172.6° |
| C12 | N2 | C11 | H11 | 180.0° | 180.0° |
| C12 | N2 | C11 | C10 | 62.7° | 138.6° |
| C12 | N2 | C11 | C18 | 115.6° | 41.9° |
| N2 | C12 | C13 | H10 | 2.7° | 0.0° |
| N2 | C11 | C10 | C18 | 178.3° | 179.5° |
| N2 | C11 | C10 | C9 | 177.9° | 179.9° |
| N2 | C11 | C18 | C7 | 177.8° | 180.0° |
| N2 | C11 | C10 | H12 | 2.1° | 0.5° |
| N2 | C11 | C18 | H17 | 2.2° | 0.4° |
| C11 | C10 | C9 | H12 | 180.0° | 179.6° |
| C10 | C11 | C18 | C7 | 0.5° | 0.5° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C10 | C11 | N2 | H11 | 117.3° | 41.4° |
| C11 | C10 | C9 | H13 | 180.0° | 180.0° |
| C10 | C11 | C18 | H17 | 179.5° | 179.9° |
| C18 | C11 | C10 | C9 | 0.3° | 0.5° |
| C11 | C18 | C7 | H17 | 180.0° | 179.5° |
| C11 | C18 | C7 | C8 | 0.3° | 0.2° |
| C11 | C18 | C7 | N1 | 178.8° | 179.8° |
| C18 | C11 | N2 | H11 | 64.4° | 138.1° |
| C18 | C11 | C10 | H12 | 179.6° | 180.0° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.3° |
| C10 | C9 | C8 | N | 179.4° | 180.0° |
| C18 | C7 | C8 | C9 | 0.0° | 0.2° |
| C18 | C7 | C8 | N1 | 179.3° | 180.0° |
| C18 | C7 | C8 | N | 179.6° | 180.0° |
| C18 | C7 | N1 | C2 | 3.2° | 0.2° |
| C18 | C7 | N1 | C1 | 179.7° | 179.8° |
| C6 | C4 | C5 | C3 | 123.6° | 120.0° |
| C6 | C4 | C5 | O1 | 118.6° | 120.0° |
| C6 | C4 | C3 | O1 | 118.5° | 120.0° |
| C6 | C4 | C3 | C2 | 167.4° | 60.0° |
| C4 | C6 | H1 | H2 | 120.0° | 120.0° |
| C4 | C6 | H1 | H3 | 120.0° | 120.0° |
| C4 | C6 | H2 | H3 | 120.0° | 119.9° |
| C6 | C4 | C5 | H4 | 180.0° | 60.0° |
| C6 | C4 | C5 | H5 | 60.0° | 180.0° |
| C6 | C4 | C5 | H6 | 60.0° | 60.0° |
| C6 | C4 | C3 | H18 | 72.0° | 180.0° |
| C6 | C4 | C3 | H19 | 46.8° | 60.0° |
| C6 | C4 | O1 | H20 | 180.0° | 180.0° |
| C5 | C4 | C3 | O1 | 117.8° | 120.0° |
| C5 | C4 | C3 | C2 | 69.0° | 180.0° |
| C5 | C4 | C6 | H1 | 180.0° | 60.0° |
| C5 | C4 | C6 | H2 | 60.0° | 180.0° |
| C5 | C4 | C6 | H3 | 60.0° | 60.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | H18 | 51.6° | 60.0° |
| C5 | C4 | C3 | H19 | 170.4° | 60.0° |
| C5 | C4 | O1 | H20 | 60.0° | 60.0° |
| C9 | C8 | C7 | N | 179.6° | 179.7° |
| C9 | C8 | C7 | N1 | 179.3° | 179.8° |
| C9 | C8 | N | C1 | 179.6° | 180.0° |
| C9 | C8 | N | C | 0.3° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.6° |
| C4 | C3 | C2 | H18 | 120.6° | 120.0° |
| C4 | C3 | C2 | H19 | 120.6° | 119.9° |
| C4 | C3 | C2 | N1 | 173.5° | 180.0° |
| C3 | C4 | C6 | H1 | 56.1° | 180.0° |
| C3 | C4 | C6 | H2 | 63.9° | 60.0° |
| C3 | C4 | C6 | H3 | 176.1° | 60.0° |
| C3 | C4 | C5 | H4 | 56.4° | 60.0° |
| C3 | C4 | C5 | H5 | 176.4° | 60.0° |
| C3 | C4 | C5 | H6 | 63.7° | 180.0° |
| C4 | C3 | C2 | H7 | 53.2° | 60.1° |
| C4 | C3 | C2 | H8 | 66.2° | 60.0° |
| C4 | C3 | H18 | H19 | 118.1° | 120.0° |
| C3 | C4 | O1 | H20 | 60.0° | 60.0° |
| C2 | C3 | C4 | O1 | 48.9° | 60.0° |
| C3 | C2 | N1 | C7 | 83.3° | 90.6° |
| C3 | C2 | N1 | H7 | 120.3° | 120.0° |
| C3 | C2 | N1 | H8 | 120.4° | 120.0° |
| C3 | C2 | N1 | C1 | 92.8° | 90.0° |
| C3 | C2 | H7 | H8 | 119.0° | 120.0° |
| C2 | C3 | H18 | H19 | 118.2° | 120.0° |
| O1 | C4 | C6 | H1 | 61.9° | 60.0° |
| O1 | C4 | C6 | H2 | 178.1° | 60.0° |
| O1 | C4 | C6 | H3 | 58.1° | 180.0° |
| O1 | C4 | C5 | H4 | 61.4° | 180.0° |
| O1 | C4 | C5 | H5 | 58.6° | 60.0° |
| O1 | C4 | C5 | H6 | 178.6° | 60.0° |
| O1 | C4 | C3 | H18 | 169.4° | 60.0° |
| O1 | C4 | C3 | H19 | 71.7° | 180.0° |
| C8 | C7 | N1 | C2 | 176.0° | 179.8° |
| C8 | C7 | N1 | C1 | 0.5° | 0.3° |
| C7 | C8 | N | C1 | 0.0° | 0.3° |
| C7 | C8 | N | C | 179.3° | 179.7° |
| C7 | C8 | C9 | H13 | 179.8° | 179.7° |
| C8 | C7 | C18 | H17 | 179.7° | 179.7° |
| N1 | C7 | C8 | N | 0.3° | 0.0° |
| C7 | N1 | C2 | C1 | 176.0° | 179.5° |
| C7 | N1 | C1 | N | 0.5° | 0.4° |
| C7 | N1 | C1 | O | 179.3° | 180.0° |
| C7 | N1 | C2 | H7 | 156.4° | 29.4° |
| C7 | N1 | C2 | H8 | 37.1° | 149.4° |
| N1 | C7 | C18 | H17 | 1.2° | 0.3° |
| C8 | N | C1 | N1 | 0.3° | 0.4° |
| C8 | N | C1 | C | 179.3° | 180.0° |
| C8 | N | C1 | O | 179.5° | 180.0° |
| N | C8 | C9 | H13 | 0.6° | 0.0° |
| C8 | N | C | H14 | 180.0° | 90.0° |
| C8 | N | C | H15 | 60.0° | 150.0° |
| C8 | N | C | H16 | 60.0° | 30.0° |
| C2 | N1 | C1 | N | 176.1° | 180.0° |
| C2 | N1 | C1 | O | 4.1° | 0.4° |
| N1 | C2 | H7 | H8 | 119.0° | 120.0° |
| N1 | C2 | C3 | H18 | 66.0° | 60.0° |
| N1 | C2 | C3 | H19 | 52.9° | 60.0° |
| N1 | C1 | N | O | 179.8° | 179.6° |
| N1 | C1 | N | C | 179.0° | 179.5° |
| C1 | N1 | C2 | H7 | 27.6° | 150.1° |
| C1 | N1 | C2 | H8 | 146.9° | 30.0° |
| C1 | N | C | H14 | 0.8° | 89.9° |
| C1 | N | C | H15 | 120.8° | 30.1° |
| C1 | N | C | H16 | 119.2° | 150.1° |
| C | N | C1 | O | 1.2° | 0.1° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.1° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H7 | C2 | C3 | H18 | 173.7° | 60.0° |
| H7 | C2 | C3 | H19 | 67.4° | 180.0° |
| H8 | C2 | C3 | H18 | 54.4° | 180.0° |
| H8 | C2 | C3 | H19 | 173.3° | 60.0° |
| H9 | C14 | C13 | H10 | 0.5° | 0.1° |
| H12 | C10 | C9 | H13 | 0.0° | 0.4° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
