4NQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | sing | 1.36Å | 1.36Å | |
| O1 | C18 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | N1 | sing | 1.47Å | 1.48Å | |
| C15 | C13 | sing | 1.54Å | 1.56Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | N1 | sing | 1.47Å | 1.45Å | |
| C4 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C9 | sing | 1.46Å | 1.49Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C5 | sing | 1.52Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.52Å | 1.54Å | |
| C9 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O1 | C18 | 117.5° | 117.0° |
| O1 | C3 | C4 | 123.0° | 120.3° |
| O1 | C3 | C2 | 115.6° | 120.2° |
| O1 | C18 | H23 | 109.5° | 109.5° |
| O1 | C18 | H24 | 109.5° | 109.4° |
| O1 | C18 | H25 | 109.4° | 109.5° |
| C15 | C16 | N1 | 114.2° | 109.6° |
| C16 | C15 | C13 | 114.9° | 107.6° |
| C16 | C15 | H16 | 108.1° | 109.8° |
| C16 | C15 | H17 | 108.1° | 109.9° |
| C15 | C16 | H18 | 108.2° | 109.4° |
| C15 | C16 | H19 | 108.3° | 109.4° |
| C16 | N1 | C17 | 109.6° | 111.0° |
| C16 | N1 | C9 | 118.7° | 113.3° |
| N1 | C16 | H18 | 108.3° | 109.5° |
| N1 | C16 | H19 | 108.3° | 109.5° |
| C15 | C13 | C12 | 106.4° | 108.0° |
| C15 | C13 | C5 | 107.4° | 110.2° |
| C15 | C13 | C14 | 104.7° | 108.2° |
| C13 | C15 | H16 | 108.1° | 109.8° |
| C13 | C15 | H17 | 108.1° | 109.8° |
| C4 | C3 | C2 | 121.4° | 119.5° |
| C3 | C4 | C12 | 120.4° | 120.4° |
| C3 | C4 | H3 | 119.8° | 119.8° |
| C3 | C2 | C1 | 118.4° | 119.8° |
| C3 | C2 | H2 | 120.8° | 120.1° |
| C17 | N1 | C9 | 112.7° | 111.0° |
| N1 | C17 | H20 | 109.5° | 109.4° |
| N1 | C17 | H21 | 109.4° | 109.5° |
| N1 | C17 | H22 | 109.5° | 109.5° |
| C4 | C12 | C13 | 119.7° | 118.1° |
| C4 | C12 | C11 | 118.3° | 120.1° |
| C12 | C4 | H3 | 119.8° | 119.8° |
| C2 | C1 | C11 | 121.3° | 120.7° |
| C2 | C1 | H1 | 119.4° | 119.7° |
| C1 | C2 | H2 | 120.8° | 120.1° |
| N1 | C9 | C10 | 115.8° | 112.3° |
| N1 | C9 | C14 | 109.5° | 111.4° |
| N1 | C9 | H12 | 107.4° | 107.0° |
| C13 | C12 | C11 | 122.0° | 121.8° |
| C12 | C13 | C5 | 114.9° | 110.4° |
| C12 | C13 | C14 | 111.9° | 109.7° |
| C12 | C11 | C1 | 120.2° | 119.5° |
| C12 | C11 | C10 | 121.8° | 122.8° |
| C1 | C11 | C10 | 118.0° | 117.7° |
| C11 | C1 | H1 | 119.4° | 119.7° |
| C5 | C13 | C14 | 110.9° | 110.3° |
| C13 | C5 | C6 | 117.2° | 109.6° |
| C13 | C5 | H4 | 107.5° | 109.4° |
| C13 | C5 | H5 | 107.5° | 109.4° |
| C13 | C14 | C9 | 108.8° | 107.8° |
| C13 | C14 | C8 | 115.2° | 109.3° |
| C13 | C14 | H15 | 105.0° | 110.0° |
| C11 | C10 | C9 | 112.9° | 112.3° |
| C11 | C10 | H13 | 108.6° | 108.5° |
| C11 | C10 | H14 | 108.6° | 109.2° |
| C5 | C6 | C7 | 113.8° | 109.4° |
| C6 | C5 | H4 | 107.5° | 109.4° |
| C6 | C5 | H5 | 107.5° | 109.5° |
| C5 | C6 | H6 | 108.4° | 109.5° |
| C5 | C6 | H7 | 108.4° | 109.4° |
| C10 | C9 | C14 | 110.3° | 110.1° |
| C10 | C9 | H12 | 106.7° | 107.8° |
| C9 | C10 | H13 | 108.6° | 108.9° |
| C9 | C10 | H14 | 108.6° | 109.0° |
| C9 | C14 | C8 | 116.4° | 109.5° |
| C14 | C9 | H12 | 106.8° | 108.1° |
| C9 | C14 | H15 | 105.1° | 109.7° |
| C14 | C8 | C7 | 110.8° | 109.5° |
| C14 | C8 | H10 | 109.1° | 109.7° |
| C14 | C8 | H11 | 109.1° | 109.2° |
| C8 | C14 | H15 | 105.1° | 110.6° |
| C6 | C7 | C8 | 111.1° | 109.3° |
| C7 | C6 | H6 | 108.3° | 109.5° |
| C7 | C6 | H7 | 108.3° | 109.5° |
| C6 | C7 | H8 | 109.1° | 109.5° |
| C6 | C7 | H9 | 109.1° | 109.4° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| C8 | C7 | H9 | 109.1° | 109.6° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 108.9° |
| H16 | C15 | H17 | 109.5° | 109.8° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H22 | 109.4° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.4° | 109.4° |
| H23 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C4 | C2 | 179.4° | 180.0° |
| O1 | C3 | C4 | C12 | 179.8° | 179.9° |
| O1 | C3 | C2 | C1 | 179.9° | 179.5° |
| O1 | C3 | C2 | H2 | 0.1° | 0.4° |
| O1 | C3 | C4 | H3 | 0.2° | 0.2° |
| C3 | O1 | C18 | H23 | 180.0° | 60.0° |
| C3 | O1 | C18 | H24 | 60.0° | 59.9° |
| C3 | O1 | C18 | H25 | 60.0° | 179.9° |
| C18 | O1 | C3 | C4 | 76.9° | 180.0° |
| C18 | O1 | C3 | C2 | 103.6° | 0.0° |
| O1 | C18 | H23 | H24 | 120.0° | 120.0° |
| O1 | C18 | H23 | H25 | 120.0° | 120.0° |
| O1 | C18 | H24 | H25 | 120.0° | 120.0° |
| C15 | C16 | N1 | H18 | 120.7° | 120.0° |
| C15 | C16 | N1 | H19 | 120.7° | 120.0° |
| C16 | C15 | C13 | H16 | 120.8° | 119.5° |
| C16 | C15 | C13 | H17 | 120.8° | 119.6° |
| C15 | C16 | N1 | C17 | 166.9° | 176.6° |
| C15 | C16 | N1 | C9 | 35.5° | 57.7° |
| C16 | C15 | C13 | C12 | 63.4° | 55.5° |
| C16 | C15 | C13 | C5 | 173.1° | 176.2° |
| C16 | C15 | C13 | C14 | 55.2° | 63.1° |
| C16 | C15 | H16 | H17 | 117.5° | 121.0° |
| C15 | C16 | H18 | H19 | 117.8° | 119.9° |
| N1 | C16 | C15 | C13 | 40.2° | 60.0° |
| C16 | N1 | C17 | C9 | 134.6° | 127.0° |
| C16 | N1 | C9 | C10 | 78.4° | 67.2° |
| C16 | N1 | C9 | C14 | 47.0° | 56.8° |
| C16 | N1 | C9 | H12 | 162.5° | 174.8° |
| N1 | C16 | C15 | H16 | 161.0° | 59.5° |
| N1 | C16 | C15 | H17 | 80.6° | 179.6° |
| N1 | C16 | H18 | H19 | 117.9° | 120.0° |
| C16 | N1 | C17 | H20 | 180.0° | 64.0° |
| C16 | N1 | C17 | H21 | 60.0° | 176.0° |
| C16 | N1 | C17 | H22 | 60.0° | 56.0° |
| C15 | C13 | C12 | C4 | 82.4° | 86.6° |
| C15 | C13 | C12 | C5 | 118.7° | 120.5° |
| C15 | C13 | C12 | C14 | 113.7° | 117.8° |
| C15 | C13 | C12 | C11 | 96.4° | 93.0° |
| C15 | C13 | C5 | C14 | 113.8° | 119.4° |
| C15 | C13 | C5 | C6 | 153.3° | 178.5° |
| C15 | C13 | C14 | C9 | 66.4° | 61.3° |
| C15 | C13 | C14 | C8 | 160.9° | 179.8° |
| C15 | C13 | C5 | H4 | 85.5° | 58.5° |
| C15 | C13 | C5 | H5 | 32.2° | 61.4° |
| C15 | C13 | C14 | H15 | 45.7° | 58.3° |
| C13 | C15 | H16 | H17 | 117.5° | 120.9° |
| C13 | C15 | C16 | H18 | 160.9° | 179.9° |
| C13 | C15 | C16 | H19 | 80.5° | 60.0° |
| C3 | C4 | C12 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.5° |
| C3 | C4 | C12 | C13 | 179.6° | 179.0° |
| C3 | C4 | C12 | C11 | 0.8° | 0.5° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| C2 | C3 | C4 | C12 | 0.7° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C11 | 0.1° | 0.2° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C2 | C3 | C4 | H3 | 179.3° | 179.8° |
| C17 | N1 | C9 | C10 | 51.6° | 58.5° |
| C17 | N1 | C9 | C14 | 177.0° | 177.5° |
| C17 | N1 | C9 | H12 | 67.5° | 59.5° |
| C17 | N1 | C16 | H18 | 72.4° | 56.6° |
| C17 | N1 | C16 | H19 | 46.2° | 63.4° |
| N1 | C17 | H20 | H21 | 120.0° | 120.0° |
| N1 | C17 | H20 | H22 | 120.0° | 120.0° |
| N1 | C17 | H21 | H22 | 120.0° | 120.0° |
| C4 | C12 | C13 | C11 | 178.8° | 179.5° |
| C4 | C12 | C11 | C1 | 0.5° | 0.8° |
| C4 | C12 | C13 | C5 | 36.3° | 34.0° |
| C4 | C12 | C13 | C14 | 163.8° | 155.7° |
| C4 | C12 | C11 | C10 | 179.7° | 178.9° |
| C2 | C1 | C11 | C12 | 0.2° | 0.5° |
| C2 | C1 | C11 | H1 | 180.0° | 179.7° |
| C2 | C1 | C11 | C10 | 180.0° | 179.3° |
| N1 | C9 | C14 | C13 | 63.0° | 57.5° |
| N1 | C9 | C10 | C11 | 76.3° | 81.2° |
| N1 | C9 | C10 | C14 | 125.0° | 124.7° |
| N1 | C9 | C10 | H12 | 119.4° | 117.6° |
| N1 | C9 | C14 | H12 | 115.9° | 117.3° |
| N1 | C9 | C14 | C8 | 164.8° | 176.2° |
| N1 | C9 | C10 | H13 | 44.3° | 158.5° |
| N1 | C9 | C10 | H14 | 163.2° | 39.9° |
| N1 | C9 | C14 | H15 | 49.0° | 62.3° |
| C9 | N1 | C16 | H18 | 156.1° | 177.7° |
| C9 | N1 | C16 | H19 | 85.2° | 62.3° |
| C9 | N1 | C17 | H20 | 45.4° | 63.0° |
| C9 | N1 | C17 | H21 | 165.4° | 57.0° |
| C9 | N1 | C17 | H22 | 74.6° | 177.0° |
| C13 | C12 | C11 | C1 | 179.3° | 178.7° |
| C12 | C13 | C5 | C14 | 128.1° | 121.4° |
| C13 | C12 | C11 | C10 | 0.8° | 1.5° |
| C12 | C13 | C5 | C6 | 88.5° | 62.3° |
| C12 | C13 | C14 | C9 | 48.4° | 56.3° |
| C12 | C13 | C14 | C8 | 84.3° | 62.6° |
| C13 | C12 | C4 | H3 | 0.4° | 0.9° |
| C12 | C13 | C5 | H4 | 32.6° | 177.7° |
| C12 | C13 | C5 | H5 | 150.4° | 57.8° |
| C12 | C13 | C14 | H15 | 160.6° | 175.9° |
| C12 | C13 | C15 | H16 | 57.4° | 175.1° |
| C12 | C13 | C15 | H17 | 175.8° | 64.1° |
| C12 | C11 | C1 | C10 | 179.9° | 179.8° |
| C11 | C12 | C13 | C5 | 144.9° | 146.5° |
| C11 | C12 | C13 | C14 | 17.3° | 24.8° |
| C12 | C11 | C10 | C9 | 16.4° | 10.9° |
| C12 | C11 | C1 | H1 | 179.8° | 179.3° |
| C11 | C12 | C4 | H3 | 179.3° | 179.5° |
| C12 | C11 | C10 | H13 | 136.9° | 109.6° |
| C12 | C11 | C10 | H14 | 104.1° | 131.9° |
| C1 | C11 | C10 | C9 | 163.7° | 169.4° |
| C11 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C11 | C10 | H13 | 43.2° | 70.1° |
| C1 | C11 | C10 | H14 | 75.8° | 48.4° |
| C13 | C5 | C6 | H4 | 121.2° | 120.0° |
| C13 | C5 | C6 | H5 | 121.1° | 120.0° |
| C5 | C13 | C14 | C9 | 178.1° | 178.1° |
| C5 | C13 | C14 | C8 | 45.3° | 59.2° |
| C13 | C5 | C6 | C7 | 44.2° | 59.4° |
| C13 | C5 | H4 | H5 | 116.5° | 119.9° |
| C13 | C5 | C6 | H6 | 76.4° | 60.6° |
| C13 | C5 | C6 | H7 | 164.9° | 179.5° |
| C5 | C13 | C14 | H15 | 69.8° | 62.3° |
| C5 | C13 | C15 | H16 | 66.1° | 64.3° |
| C5 | C13 | C15 | H17 | 52.3° | 56.6° |
| C14 | C13 | C5 | C6 | 39.5° | 59.1° |
| C13 | C14 | C9 | C10 | 65.5° | 67.7° |
| C13 | C14 | C9 | C8 | 132.1° | 118.8° |
| C13 | C14 | C9 | H15 | 112.0° | 119.7° |
| C13 | C14 | C8 | H15 | 115.0° | 121.2° |
| C13 | C14 | C8 | C7 | 55.4° | 59.8° |
| C14 | C13 | C5 | H4 | 160.7° | 60.9° |
| C14 | C13 | C5 | H5 | 81.6° | 179.2° |
| C13 | C14 | C8 | H10 | 175.6° | 60.4° |
| C13 | C14 | C8 | H11 | 64.8° | 179.6° |
| C13 | C14 | C9 | H12 | 178.9° | 174.8° |
| C14 | C13 | C15 | H16 | 176.0° | 56.4° |
| C14 | C13 | C15 | H17 | 65.6° | 177.2° |
| C11 | C10 | C9 | H13 | 120.5° | 120.3° |
| C11 | C10 | C9 | H14 | 120.5° | 121.1° |
| C11 | C10 | C9 | C14 | 48.7° | 43.4° |
| C10 | C11 | C1 | H1 | 0.0° | 1.0° |
| C11 | C10 | C9 | H12 | 164.3° | 161.2° |
| C11 | C10 | H13 | H14 | 118.4° | 118.7° |
| C5 | C6 | C7 | H6 | 120.6° | 120.0° |
| C5 | C6 | C7 | H7 | 120.6° | 119.9° |
| C5 | C6 | C7 | C8 | 51.7° | 60.3° |
| C6 | C5 | H4 | H5 | 116.5° | 120.0° |
| C5 | C6 | H6 | H7 | 118.1° | 119.9° |
| C5 | C6 | C7 | H8 | 172.0° | 179.7° |
| C5 | C6 | C7 | H9 | 68.5° | 59.8° |
| C10 | C9 | C14 | H12 | 115.6° | 117.5° |
| C10 | C9 | C14 | C8 | 66.7° | 51.0° |
| C9 | C10 | H13 | H14 | 118.4° | 118.7° |
| C10 | C9 | C14 | H15 | 177.5° | 172.5° |
| C9 | C14 | C8 | H15 | 115.8° | 121.0° |
| C9 | C14 | C8 | C7 | 175.5° | 177.6° |
| C9 | C14 | C8 | H10 | 55.3° | 57.4° |
| C9 | C14 | C8 | H11 | 64.3° | 62.5° |
| C14 | C9 | C10 | H13 | 169.2° | 76.8° |
| C14 | C9 | C10 | H14 | 71.8° | 164.5° |
| C14 | C8 | C7 | C6 | 56.9° | 60.7° |
| C14 | C8 | C7 | H10 | 120.2° | 120.4° |
| C14 | C8 | C7 | H11 | 120.2° | 119.7° |
| C14 | C8 | C7 | H8 | 177.2° | 179.4° |
| C14 | C8 | C7 | H9 | 63.4° | 59.3° |
| C14 | C8 | H10 | H11 | 119.4° | 119.8° |
| C8 | C14 | C9 | H12 | 48.9° | 66.5° |
| C6 | C7 | C8 | H8 | 120.3° | 119.9° |
| C6 | C7 | C8 | H9 | 120.3° | 119.9° |
| C7 | C6 | C5 | H4 | 165.4° | 60.5° |
| C7 | C6 | C5 | H5 | 76.9° | 179.5° |
| C7 | C6 | H6 | H7 | 118.0° | 120.1° |
| C6 | C7 | H8 | H9 | 119.2° | 119.9° |
| C6 | C7 | C8 | H10 | 177.1° | 59.7° |
| C6 | C7 | C8 | H11 | 63.3° | 179.6° |
| C8 | C7 | C6 | H6 | 68.9° | 59.7° |
| C8 | C7 | C6 | H7 | 172.4° | 179.7° |
| C8 | C7 | H8 | H9 | 119.3° | 120.2° |
| C7 | C8 | H10 | H11 | 119.4° | 119.9° |
| C7 | C8 | C14 | H15 | 59.6° | 61.4° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H4 | C5 | C6 | H6 | 44.8° | 179.5° |
| H4 | C5 | C6 | H7 | 74.0° | 59.5° |
| H5 | C5 | C6 | H6 | 162.5° | 59.5° |
| H5 | C5 | C6 | H7 | 43.8° | 60.5° |
| H6 | C6 | C7 | H8 | 51.3° | 60.3° |
| H6 | C6 | C7 | H9 | 170.8° | 179.8° |
| H7 | C6 | C7 | H8 | 67.4° | 59.8° |
| H7 | C6 | C7 | H9 | 52.1° | 60.2° |
| H8 | C7 | C8 | H10 | 62.7° | 60.3° |
| H8 | C7 | C8 | H11 | 57.0° | 59.7° |
| H9 | C7 | C8 | H10 | 56.8° | 179.6° |
| H9 | C7 | C8 | H11 | 176.5° | 60.5° |
| H10 | C8 | C14 | H15 | 60.5° | 178.4° |
| H11 | C8 | C14 | H15 | 179.8° | 58.4° |
| H12 | C9 | C10 | H13 | 75.2° | 40.9° |
| H12 | C9 | C10 | H14 | 43.8° | 77.7° |
| H12 | C9 | C14 | H15 | 66.9° | 55.0° |
| H16 | C15 | C16 | H18 | 78.3° | 60.5° |
| H16 | C15 | C16 | H19 | 40.3° | 179.5° |
| H17 | C15 | C16 | H18 | 40.1° | 60.4° |
| H17 | C15 | C16 | H19 | 158.7° | 59.6° |
| H20 | C17 | H21 | H22 | 120.0° | 120.0° |
| H23 | C18 | H24 | H25 | 120.0° | 120.0° |
