NQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N4 | sing | 1.46Å | 1.52Å | |
| O1 | C1 | doub | 1.22Å | 1.30Å | |
| N4 | C1 | sing | 1.35Å | 1.37Å | |
| N4 | C14 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.46Å | 1.45Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | doub | 1.34Å | 1.34Å | Aromatic |
| C16 | C18 | sing | 1.47Å | 1.43Å | Aromatic |
| C15 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| O3 | C23 | sing | 1.35Å | 1.35Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C6 | doub | 1.34Å | 1.33Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.40Å | |
| C11 | C10 | sing | 1.49Å | 1.53Å | |
| N2 | C7 | sing | 1.30Å | 1.36Å | |
| N3 | C8 | sing | 1.47Å | 1.45Å | |
| C10 | C9 | sing | 1.50Å | 1.52Å | |
| C7 | C8 | sing | 1.49Å | 1.54Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N4 | C1 | 115.4° | 120.0° |
| C13 | N4 | C14 | 120.2° | 120.0° |
| N4 | C13 | H9 | 109.5° | 109.5° |
| N4 | C13 | H10 | 109.5° | 109.5° |
| N4 | C13 | H11 | 109.5° | 109.5° |
| O1 | C1 | N4 | 117.0° | 120.0° |
| O1 | C1 | C2 | 123.9° | 120.0° |
| C1 | N4 | C14 | 121.8° | 120.0° |
| N4 | C1 | C2 | 119.1° | 120.0° |
| N4 | C14 | C15 | 106.3° | 109.5° |
| N4 | C14 | H12 | 110.3° | 109.4° |
| N4 | C14 | H13 | 110.3° | 109.5° |
| C1 | C2 | C3 | 117.8° | 120.0° |
| C1 | C2 | H4 | 121.1° | 120.0° |
| C17 | C16 | C15 | 127.0° | 126.9° |
| C17 | C16 | C18 | 126.1° | 126.9° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.5° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C14 | C15 | C16 | 134.2° | 124.9° |
| C14 | C15 | O3 | 115.9° | 124.9° |
| C15 | C14 | H12 | 110.2° | 109.5° |
| C15 | C14 | H13 | 110.2° | 109.5° |
| C2 | C3 | C4 | 126.6° | 120.0° |
| C3 | C2 | H4 | 121.1° | 120.0° |
| C2 | C3 | H21 | 116.7° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.9° |
| C3 | C4 | C12 | 118.0° | 120.9° |
| C4 | C3 | H21 | 116.7° | 119.9° |
| C15 | C16 | C18 | 106.9° | 106.2° |
| C16 | C15 | O3 | 109.9° | 110.1° |
| C16 | C18 | C19 | 135.6° | 134.3° |
| C16 | C18 | C23 | 106.4° | 105.5° |
| C15 | O3 | C23 | 108.2° | 110.9° |
| C19 | C18 | C23 | 118.0° | 120.2° |
| C18 | C19 | C20 | 117.6° | 119.6° |
| C18 | C19 | H17 | 121.2° | 120.2° |
| C18 | C23 | O3 | 108.6° | 107.2° |
| C18 | C23 | C22 | 126.0° | 119.3° |
| C4 | C5 | N1 | 121.2° | 120.0° |
| C5 | C4 | C12 | 120.6° | 118.2° |
| C4 | C5 | H5 | 119.4° | 120.1° |
| C5 | N1 | C6 | 118.6° | 123.5° |
| N1 | C5 | H5 | 119.4° | 120.0° |
| C19 | C20 | C21 | 122.0° | 120.2° |
| C20 | C19 | H17 | 121.1° | 120.2° |
| C19 | C20 | H18 | 119.0° | 119.9° |
| C4 | C12 | C11 | 116.5° | 119.8° |
| C4 | C12 | H8 | 121.8° | 120.1° |
| O3 | C23 | C22 | 125.4° | 133.4° |
| C23 | C22 | C21 | 114.6° | 120.0° |
| C23 | C22 | H20 | 122.7° | 120.0° |
| C20 | C21 | C22 | 121.7° | 120.7° |
| C21 | C20 | H18 | 119.0° | 119.9° |
| C20 | C21 | H19 | 119.1° | 119.7° |
| N1 | C6 | C11 | 124.1° | 119.4° |
| N1 | C6 | N2 | 115.7° | 114.5° |
| C22 | C21 | H19 | 119.2° | 119.6° |
| C21 | C22 | H20 | 122.7° | 120.0° |
| C12 | C11 | C6 | 119.0° | 119.1° |
| C12 | C11 | C10 | 117.9° | 115.6° |
| C11 | C12 | H8 | 121.7° | 120.1° |
| C11 | C6 | N2 | 120.2° | 126.1° |
| C6 | C11 | C10 | 123.0° | 125.3° |
| C6 | N2 | C7 | 128.1° | 136.3° |
| C6 | N2 | H25 | 116.0° | 111.8° |
| C11 | C10 | C9 | 115.2° | 115.7° |
| C11 | C10 | H6 | 108.0° | 108.2° |
| C11 | C10 | H7 | 108.0° | 108.0° |
| N2 | C7 | C8 | 126.4° | 127.4° |
| N2 | C7 | O2 | 115.8° | 116.3° |
| C7 | N2 | H25 | 116.0° | 111.8° |
| N3 | C8 | C7 | 102.8° | 109.0° |
| N3 | C8 | C9 | 101.8° | 109.0° |
| C8 | N3 | H1 | 109.5° | 111.0° |
| C8 | N3 | H2 | 109.5° | 110.9° |
| N3 | C8 | H22 | 111.9° | 109.0° |
| C10 | C9 | C8 | 114.5° | 113.3° |
| C9 | C10 | H6 | 108.0° | 108.3° |
| C9 | C10 | H7 | 108.0° | 108.2° |
| C10 | C9 | H23 | 108.2° | 108.7° |
| C10 | C9 | H24 | 108.2° | 108.7° |
| C8 | C7 | O2 | 117.7° | 116.3° |
| C7 | C8 | C9 | 118.4° | 111.8° |
| C7 | C8 | H22 | 110.6° | 109.0° |
| C9 | C8 | H22 | 110.8° | 109.0° |
| C8 | C9 | H23 | 108.2° | 108.6° |
| C8 | C9 | H24 | 108.2° | 108.7° |
| H1 | N3 | H2 | 109.5° | 111.0° |
| H6 | C10 | H7 | 109.4° | 108.2° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H23 | C9 | H24 | 109.4° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N4 | C1 | O1 | 14.5° | 174.8° |
| C13 | N4 | C1 | C14 | 161.9° | 180.0° |
| C13 | N4 | C1 | C2 | 165.0° | 5.2° |
| C13 | N4 | C14 | C15 | 71.5° | 95.0° |
| N4 | C13 | H9 | H10 | 120.0° | 120.0° |
| N4 | C13 | H9 | H11 | 120.0° | 120.0° |
| N4 | C13 | H10 | H11 | 120.0° | 120.0° |
| C13 | N4 | C14 | H12 | 48.0° | 25.0° |
| C13 | N4 | C14 | H13 | 169.0° | 145.0° |
| O1 | C1 | N4 | C2 | 179.5° | 180.0° |
| O1 | C1 | N4 | C14 | 176.4° | 5.3° |
| O1 | C1 | C2 | C3 | 7.8° | 0.0° |
| O1 | C1 | C2 | H4 | 172.2° | 180.0° |
| C1 | N4 | C14 | C15 | 89.5° | 84.9° |
| N4 | C1 | C2 | C3 | 171.6° | 180.0° |
| N4 | C1 | C2 | H4 | 8.4° | 0.0° |
| C1 | N4 | C13 | H9 | 180.0° | 90.0° |
| C1 | N4 | C13 | H10 | 60.0° | 150.1° |
| C1 | N4 | C13 | H11 | 60.0° | 30.0° |
| C1 | N4 | C14 | H12 | 151.0° | 155.1° |
| C1 | N4 | C14 | H13 | 30.0° | 35.1° |
| C14 | N4 | C1 | C2 | 3.1° | 174.8° |
| N4 | C14 | C15 | H12 | 119.5° | 120.0° |
| N4 | C14 | C15 | H13 | 119.5° | 120.0° |
| N4 | C14 | C15 | C16 | 92.5° | 85.1° |
| N4 | C14 | C15 | O3 | 88.0° | 94.6° |
| C14 | N4 | C13 | H9 | 17.8° | 90.0° |
| C14 | N4 | C13 | H10 | 102.2° | 30.0° |
| C14 | N4 | C13 | H11 | 137.8° | 150.0° |
| N4 | C14 | H12 | H13 | 121.5° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 176.2° | 179.9° |
| C1 | C2 | C3 | H21 | 3.8° | 0.0° |
| C17 | C16 | C15 | C14 | 0.7° | 0.0° |
| C17 | C16 | C15 | C18 | 179.9° | 180.0° |
| C17 | C16 | C15 | O3 | 178.9° | 179.7° |
| C17 | C16 | C18 | C19 | 1.6° | 0.0° |
| C17 | C16 | C18 | C23 | 179.8° | 180.0° |
| C16 | C17 | H14 | H15 | 120.0° | 120.0° |
| C16 | C17 | H14 | H16 | 120.0° | 120.0° |
| C16 | C17 | H15 | H16 | 120.0° | 120.0° |
| C14 | C15 | C16 | O3 | 179.6° | 179.7° |
| C14 | C15 | C16 | C18 | 179.4° | 179.9° |
| C14 | C15 | O3 | C23 | 178.4° | 179.9° |
| C15 | C14 | H12 | H13 | 121.4° | 120.0° |
| C2 | C3 | C4 | H21 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 0.2° |
| C2 | C3 | C4 | C12 | 3.1° | 180.0° |
| C3 | C4 | C5 | C12 | 177.8° | 179.8° |
| C3 | C4 | C5 | N1 | 179.6° | 179.5° |
| C3 | C4 | C12 | C11 | 179.3° | 179.7° |
| C4 | C3 | C2 | H4 | 3.8° | 0.0° |
| C3 | C4 | C5 | H5 | 0.4° | 0.5° |
| C3 | C4 | C12 | H8 | 0.7° | 0.2° |
| C15 | C16 | C18 | C19 | 178.4° | 180.0° |
| C15 | C16 | C18 | C23 | 0.3° | 0.0° |
| C16 | C15 | O3 | C23 | 2.0° | 0.4° |
| C16 | C15 | C14 | H12 | 27.1° | 34.9° |
| C16 | C15 | C14 | H13 | 148.0° | 154.9° |
| C15 | C16 | C17 | H14 | 90.0° | 85.0° |
| C15 | C16 | C17 | H15 | 150.0° | 155.0° |
| C15 | C16 | C17 | H16 | 30.0° | 35.0° |
| C18 | C16 | C15 | O3 | 1.0° | 0.2° |
| C16 | C18 | C19 | C23 | 178.0° | 180.0° |
| C16 | C18 | C19 | C20 | 180.0° | 180.0° |
| C16 | C18 | C23 | O3 | 1.5° | 0.2° |
| C16 | C18 | C23 | C22 | 179.5° | 180.0° |
| C18 | C16 | C17 | H14 | 89.9° | 94.9° |
| C18 | C16 | C17 | H15 | 30.1° | 25.0° |
| C18 | C16 | C17 | H16 | 150.1° | 145.1° |
| C16 | C18 | C19 | H17 | 0.0° | 0.0° |
| C15 | O3 | C23 | C18 | 2.1° | 0.4° |
| C15 | O3 | C23 | C22 | 179.9° | 179.9° |
| O3 | C15 | C14 | H12 | 152.5° | 145.4° |
| O3 | C15 | C14 | H13 | 31.5° | 25.4° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C23 | O3 | 180.0° | 179.8° |
| C19 | C18 | C23 | C22 | 2.0° | 0.0° |
| C18 | C19 | C20 | C21 | 2.0° | 0.0° |
| C18 | C19 | C20 | H18 | 178.0° | 180.0° |
| C23 | C18 | C19 | C20 | 2.0° | 0.0° |
| C18 | C23 | O3 | C22 | 178.0° | 179.7° |
| C18 | C23 | C22 | C21 | 1.7° | 0.0° |
| C23 | C18 | C19 | H17 | 178.0° | 180.0° |
| C18 | C23 | C22 | H20 | 178.2° | 180.0° |
| C4 | C5 | N1 | H5 | 180.0° | 180.0° |
| C4 | C5 | N1 | C6 | 2.3° | 0.1° |
| C5 | C4 | C12 | C11 | 1.5° | 0.1° |
| C5 | C4 | C12 | H8 | 178.5° | 180.0° |
| C5 | C4 | C3 | H21 | 1.0° | 179.7° |
| N1 | C5 | C4 | C12 | 2.6° | 0.3° |
| C5 | N1 | C6 | C11 | 0.9° | 0.5° |
| C5 | N1 | C6 | N2 | 175.4° | 178.2° |
| C19 | C20 | C21 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.9° | 0.0° |
| C19 | C20 | C21 | H19 | 178.1° | 179.9° |
| C4 | C12 | C11 | H8 | 180.0° | 179.9° |
| C4 | C12 | C11 | C6 | 0.1° | 0.4° |
| C4 | C12 | C11 | C10 | 176.9° | 179.4° |
| C12 | C4 | C5 | H5 | 177.3° | 179.7° |
| C12 | C4 | C3 | H21 | 176.9° | 0.1° |
| O3 | C23 | C22 | C21 | 179.4° | 179.7° |
| O3 | C23 | C22 | H20 | 0.5° | 0.3° |
| C23 | C22 | C21 | C20 | 1.6° | 0.0° |
| C23 | C22 | C21 | H20 | 180.0° | 179.9° |
| C23 | C22 | C21 | H19 | 178.4° | 179.9° |
| C20 | C21 | C22 | H19 | 180.0° | 180.0° |
| C21 | C20 | C19 | H17 | 178.0° | 180.0° |
| C20 | C21 | C22 | H20 | 178.4° | 180.0° |
| N1 | C6 | C11 | C12 | 0.2° | 0.7° |
| N1 | C6 | C11 | N2 | 176.2° | 178.5° |
| N1 | C6 | C11 | C10 | 176.4° | 179.1° |
| N1 | C6 | N2 | C7 | 146.7° | 171.1° |
| C6 | N1 | C5 | H5 | 177.7° | 180.0° |
| N1 | C6 | N2 | H25 | 33.3° | 8.9° |
| C22 | C21 | C20 | H18 | 178.1° | 180.0° |
| C12 | C11 | C6 | C10 | 176.6° | 179.8° |
| C12 | C11 | C6 | N2 | 176.3° | 177.9° |
| C12 | C11 | C10 | C9 | 114.9° | 144.2° |
| C12 | C11 | C10 | H6 | 124.2° | 94.2° |
| C12 | C11 | C10 | H7 | 5.9° | 22.7° |
| C11 | C6 | N2 | C7 | 36.8° | 10.3° |
| C6 | C11 | C10 | C9 | 68.5° | 35.6° |
| C6 | C11 | C10 | H6 | 52.4° | 86.1° |
| C6 | C11 | C10 | H7 | 170.7° | 157.1° |
| C6 | C11 | C12 | H8 | 179.9° | 179.5° |
| C11 | C6 | N2 | H25 | 143.2° | 169.7° |
| N2 | C6 | C11 | C10 | 0.2° | 2.4° |
| C6 | N2 | C7 | H25 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 8.0° | 10.8° |
| C6 | N2 | C7 | O2 | 175.3° | 169.3° |
| C11 | C10 | C9 | H6 | 120.9° | 121.6° |
| C11 | C10 | C9 | H7 | 120.8° | 121.4° |
| C11 | C10 | C9 | C8 | 59.3° | 77.5° |
| C11 | C10 | H6 | H7 | 117.4° | 116.8° |
| C10 | C11 | C12 | H8 | 3.1° | 0.7° |
| C11 | C10 | C9 | H23 | 179.9° | 161.6° |
| C11 | C10 | C9 | H24 | 61.4° | 43.5° |
| N2 | C7 | C8 | N3 | 59.8° | 156.4° |
| N2 | C7 | C8 | O2 | 176.7° | 180.0° |
| N2 | C7 | C8 | C9 | 51.4° | 35.8° |
| N2 | C7 | C8 | H22 | 179.4° | 84.8° |
| N3 | C8 | C9 | C10 | 102.6° | 166.3° |
| N3 | C8 | C7 | C9 | 111.1° | 120.6° |
| N3 | C8 | C7 | H22 | 119.6° | 118.8° |
| N3 | C8 | C7 | O2 | 116.9° | 23.6° |
| N3 | C8 | C9 | H22 | 119.1° | 118.8° |
| C8 | N3 | H1 | H2 | 120.0° | 123.9° |
| N3 | C8 | C9 | H23 | 136.7° | 45.3° |
| N3 | C8 | C9 | H24 | 18.2° | 72.7° |
| C10 | C9 | C8 | C7 | 9.1° | 73.1° |
| C10 | C9 | C8 | H23 | 120.7° | 121.0° |
| C10 | C9 | C8 | H24 | 120.8° | 121.0° |
| C9 | C10 | H6 | H7 | 117.4° | 117.1° |
| C10 | C9 | C8 | H22 | 138.3° | 47.5° |
| C10 | C9 | H23 | H24 | 117.7° | 118.2° |
| C7 | C8 | C9 | H22 | 129.2° | 120.6° |
| C7 | C8 | N3 | H1 | 180.0° | 60.0° |
| C7 | C8 | N3 | H2 | 60.0° | 176.0° |
| C7 | C8 | C9 | H23 | 111.6° | 165.9° |
| C7 | C8 | C9 | H24 | 129.9° | 47.9° |
| C8 | C7 | N2 | H25 | 172.0° | 169.2° |
| O2 | C7 | C8 | C9 | 132.0° | 144.2° |
| O2 | C7 | C8 | H22 | 2.7° | 95.2° |
| O2 | C7 | N2 | H25 | 4.7° | 10.8° |
| C9 | C8 | N3 | H1 | 57.0° | 177.6° |
| C9 | C8 | N3 | H2 | 63.0° | 53.7° |
| C8 | C9 | C10 | H6 | 61.5° | 44.1° |
| C8 | C9 | C10 | H7 | 179.8° | 161.1° |
| C8 | C9 | H23 | H24 | 117.7° | 118.1° |
| H1 | N3 | C8 | H22 | 61.3° | 58.8° |
| H2 | N3 | C8 | H22 | 178.7° | 65.1° |
| H4 | C2 | C3 | H21 | 176.2° | 180.0° |
| H6 | C10 | C9 | H23 | 59.2° | 76.8° |
| H6 | C10 | C9 | H24 | 177.7° | 165.1° |
| H7 | C10 | C9 | H23 | 59.1° | 40.2° |
| H7 | C10 | C9 | H24 | 59.4° | 77.9° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H14 | C17 | H15 | H16 | 120.0° | 120.0° |
| H17 | C19 | C20 | H18 | 2.1° | 0.1° |
| H18 | C20 | C21 | H19 | 1.9° | 0.0° |
| H19 | C21 | C22 | H20 | 1.6° | 0.0° |
| H22 | C8 | C9 | H23 | 17.6° | 73.5° |
| H22 | C8 | C9 | H24 | 100.9° | 168.5° |
