ETQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.35Å | 1.33Å | |
| N1 | C9 | sing | 1.46Å | 1.48Å | |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C16 | sing | 1.51Å | 1.54Å | |
| N2 | C10 | sing | 1.47Å | 1.48Å | |
| N2 | C13 | sing | 1.48Å | 1.48Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| O2 | C5 | sing | 1.36Å | 1.36Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | C8 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.1° | 120.1° |
| O1 | C1 | C7 | 119.6° | 120.1° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C7 | 121.3° | 119.8° |
| C1 | C2 | C3 | 118.7° | 120.2° |
| C1 | C2 | C16 | 124.5° | 119.9° |
| C1 | C7 | C5 | 119.0° | 119.6° |
| C1 | C7 | C8 | 119.1° | 120.2° |
| C8 | N1 | C9 | 123.5° | 120.0° |
| N1 | C8 | O3 | 123.4° | 120.0° |
| N1 | C8 | C7 | 116.1° | 120.0° |
| C8 | N1 | HN1 | 118.3° | 120.0° |
| N1 | C9 | C10 | 111.3° | 109.5° |
| C9 | N1 | HN1 | 118.3° | 120.0° |
| N1 | C9 | H9 | 108.8° | 109.5° |
| N1 | C9 | H9A | 108.9° | 109.4° |
| CL1 | C4 | C3 | 120.1° | 119.9° |
| CL1 | C4 | C5 | 119.5° | 119.9° |
| C3 | C2 | C16 | 116.7° | 119.8° |
| C2 | C3 | C4 | 120.6° | 120.5° |
| C2 | C3 | H3 | 119.7° | 119.8° |
| C2 | C16 | C17 | 112.8° | 109.4° |
| C2 | C16 | H16 | 108.4° | 109.5° |
| C2 | C16 | H16A | 108.4° | 109.5° |
| C10 | N2 | C13 | 107.6° | 108.6° |
| C10 | N2 | C14 | 108.8° | 111.0° |
| N2 | C10 | C9 | 110.2° | 109.9° |
| N2 | C10 | C11 | 106.4° | 107.2° |
| N2 | C10 | H10 | 111.1° | 109.8° |
| C13 | N2 | C14 | 109.9° | 111.0° |
| N2 | C13 | C12 | 105.5° | 104.8° |
| N2 | C13 | H13 | 110.8° | 110.4° |
| N2 | C13 | H13A | 110.8° | 110.3° |
| N2 | C14 | C15 | 110.3° | 109.5° |
| N2 | C14 | H14 | 109.2° | 109.5° |
| N2 | C14 | H14A | 109.2° | 109.4° |
| C5 | O2 | C6 | 108.8° | 117.0° |
| O2 | C5 | C4 | 118.8° | 120.1° |
| O2 | C5 | C7 | 121.3° | 120.1° |
| O2 | C6 | H6 | 109.5° | 109.5° |
| O2 | C6 | H6A | 109.5° | 109.4° |
| O2 | C6 | H6B | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C4 | C3 | H3 | 119.7° | 119.7° |
| O3 | C8 | C7 | 120.4° | 120.0° |
| C4 | C5 | C7 | 119.9° | 119.7° |
| C5 | C7 | C8 | 121.8° | 120.2° |
| C9 | C10 | C11 | 109.5° | 109.9° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| C10 | C9 | H9A | 108.9° | 109.5° |
| C9 | C10 | H10 | 108.0° | 109.9° |
| C10 | C11 | C12 | 102.7° | 103.0° |
| C11 | C10 | H10 | 111.7° | 110.0° |
| C10 | C11 | H11 | 111.8° | 110.7° |
| C10 | C11 | H11A | 111.8° | 110.8° |
| C11 | C12 | C13 | 101.9° | 101.6° |
| C12 | C11 | H11 | 111.8° | 110.7° |
| C12 | C11 | H11A | 111.8° | 110.7° |
| C11 | C12 | H12 | 112.1° | 111.0° |
| C11 | C12 | H12A | 112.1° | 111.0° |
| C13 | C12 | H12 | 112.1° | 111.0° |
| C13 | C12 | H12A | 112.1° | 111.0° |
| C12 | C13 | H13 | 110.8° | 110.4° |
| C12 | C13 | H13A | 110.8° | 110.4° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H14A | 109.2° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.4° |
| C17 | C16 | H16 | 108.4° | 109.4° |
| C17 | C16 | H16A | 108.4° | 109.4° |
| C16 | C17 | H17 | 109.5° | 109.4° |
| C16 | C17 | H17A | 109.4° | 109.4° |
| C16 | C17 | H17B | 109.4° | 109.4° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.4° |
| H9 | C9 | H9A | 110.1° | 109.4° |
| H11 | C11 | H11A | 107.0° | 110.8° |
| H12 | C12 | H12A | 106.8° | 110.9° |
| H13 | C13 | H13A | 108.1° | 110.4° |
| H14 | C14 | H14A | 109.8° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 110.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C7 | 179.2° | 179.6° |
| O1 | C1 | C2 | C3 | 178.6° | 180.0° |
| O1 | C1 | C2 | C16 | 2.0° | 0.1° |
| O1 | C1 | C7 | C5 | 178.7° | 179.7° |
| O1 | C1 | C7 | C8 | 2.0° | 0.0° |
| C1 | C2 | C3 | C16 | 176.9° | 179.8° |
| C1 | C2 | C3 | C4 | 1.2° | 0.1° |
| C2 | C1 | C7 | C5 | 2.1° | 0.6° |
| C2 | C1 | C7 | C8 | 178.8° | 179.7° |
| C1 | C2 | C16 | C17 | 60.6° | 85.1° |
| C2 | C1 | O1 | HO1 | 170.6° | 90.1° |
| C1 | C2 | C3 | H3 | 178.8° | 180.0° |
| C1 | C2 | C16 | H16 | 59.4° | 155.0° |
| C1 | C2 | C16 | H16A | 179.4° | 34.9° |
| C1 | C7 | C8 | N1 | 150.2° | 90.0° |
| C7 | C1 | C2 | C3 | 2.2° | 0.4° |
| C7 | C1 | C2 | C16 | 178.8° | 179.8° |
| C1 | C7 | C5 | O2 | 179.7° | 179.7° |
| C1 | C7 | C8 | O3 | 26.5° | 90.0° |
| C1 | C7 | C5 | C4 | 1.0° | 0.6° |
| C1 | C7 | C5 | C8 | 176.6° | 179.7° |
| C7 | C1 | O1 | HO1 | 8.5° | 90.3° |
| C8 | N1 | C9 | HN1 | 180.0° | 180.0° |
| N1 | C8 | O3 | C7 | 176.5° | 180.0° |
| N1 | C8 | C7 | C5 | 26.3° | 90.3° |
| C8 | N1 | C9 | C10 | 59.6° | 180.0° |
| C8 | N1 | C9 | H9 | 179.5° | 59.9° |
| C8 | N1 | C9 | H9A | 60.4° | 60.0° |
| N1 | C9 | C10 | N2 | 72.7° | 55.0° |
| C9 | N1 | C8 | O3 | 2.1° | 0.0° |
| C9 | N1 | C8 | C7 | 178.6° | 180.0° |
| N1 | C9 | C10 | H9 | 120.0° | 120.1° |
| N1 | C9 | C10 | H9A | 120.0° | 120.0° |
| N1 | C9 | C10 | C11 | 170.6° | 172.8° |
| N1 | C9 | H9 | H9A | 119.3° | 119.9° |
| N1 | C9 | C10 | H10 | 48.8° | 66.0° |
| CL1 | C4 | C3 | C2 | 178.8° | 180.0° |
| CL1 | C4 | C5 | O2 | 0.2° | 0.0° |
| CL1 | C4 | C3 | C5 | 178.9° | 180.0° |
| CL1 | C4 | C5 | C7 | 178.9° | 179.7° |
| CL1 | C4 | C3 | H3 | 1.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C16 | C17 | 122.8° | 95.1° |
| C3 | C2 | C16 | H16 | 117.2° | 24.9° |
| C3 | C2 | C16 | H16A | 2.8° | 145.0° |
| C16 | C2 | C3 | C4 | 178.0° | 179.9° |
| C2 | C16 | C17 | H16 | 120.0° | 120.0° |
| C2 | C16 | C17 | H16A | 120.0° | 120.0° |
| C16 | C2 | C3 | H3 | 2.0° | 0.2° |
| C2 | C16 | H16 | H16A | 118.7° | 120.1° |
| C2 | C16 | C17 | H17 | 180.0° | 60.0° |
| C2 | C16 | C17 | H17A | 60.0° | 60.0° |
| C2 | C16 | C17 | H17B | 60.0° | 180.0° |
| C10 | N2 | C13 | C14 | 118.3° | 122.3° |
| N2 | C10 | C9 | C11 | 116.7° | 117.8° |
| N2 | C10 | C9 | H10 | 121.5° | 121.0° |
| N2 | C10 | C11 | H10 | 121.4° | 119.4° |
| N2 | C10 | C11 | C12 | 28.4° | 22.3° |
| C10 | N2 | C13 | C12 | 18.8° | 24.1° |
| C10 | N2 | C14 | C15 | 155.7° | 170.0° |
| N2 | C10 | C9 | H9 | 47.3° | 65.1° |
| N2 | C10 | C9 | H9A | 167.3° | 175.0° |
| N2 | C10 | C11 | H11 | 148.4° | 140.6° |
| N2 | C10 | C11 | H11A | 91.6° | 96.1° |
| C10 | N2 | C13 | H13 | 101.2° | 94.8° |
| C10 | N2 | C13 | H13A | 138.8° | 142.9° |
| C10 | N2 | C14 | H14 | 84.3° | 70.0° |
| C10 | N2 | C14 | H14A | 35.7° | 50.0° |
| C13 | N2 | C10 | C9 | 112.4° | 120.4° |
| C13 | N2 | C10 | C11 | 6.1° | 1.0° |
| N2 | C13 | C12 | C11 | 36.1° | 37.1° |
| N2 | C13 | C12 | H13 | 120.0° | 118.9° |
| N2 | C13 | C12 | H13A | 120.0° | 118.8° |
| C13 | N2 | C14 | C15 | 86.7° | 69.2° |
| C13 | N2 | C10 | H10 | 127.9° | 118.5° |
| N2 | C13 | C12 | H12 | 83.9° | 81.0° |
| N2 | C13 | C12 | H12A | 156.1° | 155.2° |
| N2 | C13 | H13 | H13A | 121.6° | 122.3° |
| C13 | N2 | C14 | H14 | 33.3° | 50.9° |
| C13 | N2 | C14 | H14A | 153.3° | 170.8° |
| C14 | N2 | C10 | C9 | 128.6° | 117.3° |
| C14 | N2 | C10 | C11 | 112.9° | 123.2° |
| C14 | N2 | C13 | C12 | 137.1° | 146.4° |
| N2 | C14 | C15 | H14 | 120.0° | 120.0° |
| N2 | C14 | C15 | H14A | 120.0° | 120.0° |
| C14 | N2 | C10 | H10 | 8.9° | 3.7° |
| C14 | N2 | C13 | H13 | 17.1° | 27.5° |
| C14 | N2 | C13 | H13A | 102.9° | 94.8° |
| N2 | C14 | H14 | H14A | 119.7° | 119.9° |
| N2 | C14 | C15 | H15 | 180.0° | 60.0° |
| N2 | C14 | C15 | H15A | 60.0° | 60.0° |
| N2 | C14 | C15 | H15B | 60.0° | 180.0° |
| O2 | C5 | C4 | C3 | 178.7° | 180.0° |
| O2 | C5 | C4 | C7 | 178.7° | 179.7° |
| O2 | C5 | C7 | C8 | 3.7° | 0.0° |
| C5 | O2 | C6 | H6 | 180.0° | 180.0° |
| C5 | O2 | C6 | H6A | 60.0° | 60.0° |
| C5 | O2 | C6 | H6B | 60.0° | 60.0° |
| C6 | O2 | C5 | C4 | 81.5° | 90.0° |
| C6 | O2 | C5 | C7 | 97.2° | 89.7° |
| O2 | C6 | H6 | H6A | 120.0° | 120.0° |
| O2 | C6 | H6 | H6B | 120.0° | 120.0° |
| O2 | C6 | H6A | H6B | 120.0° | 120.0° |
| C3 | C4 | C5 | C7 | 0.0° | 0.3° |
| O3 | C8 | C7 | C5 | 157.0° | 89.7° |
| O3 | C8 | N1 | HN1 | 178.0° | 180.0° |
| C4 | C5 | C7 | C8 | 177.6° | 179.7° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C7 | C8 | N1 | HN1 | 1.4° | 0.0° |
| C9 | C10 | C11 | H10 | 119.6° | 121.2° |
| C9 | C10 | C11 | C12 | 90.6° | 97.1° |
| C10 | C9 | N1 | HN1 | 120.4° | 0.0° |
| C10 | C9 | H9 | H9A | 119.2° | 120.0° |
| C9 | C10 | C11 | H11 | 29.4° | 21.2° |
| C9 | C10 | C11 | H11A | 149.4° | 144.5° |
| C10 | C11 | C12 | H11 | 120.0° | 118.4° |
| C10 | C11 | C12 | H11A | 120.0° | 118.4° |
| C10 | C11 | C12 | C13 | 38.9° | 35.7° |
| C11 | C10 | C9 | H9 | 69.4° | 52.7° |
| C11 | C10 | C9 | H9A | 50.6° | 67.2° |
| C10 | C11 | H11 | H11A | 122.8° | 123.3° |
| C10 | C11 | C12 | H12 | 81.1° | 82.4° |
| C10 | C11 | C12 | H12A | 158.9° | 153.8° |
| C11 | C12 | C13 | H12 | 120.0° | 118.1° |
| C11 | C12 | C13 | H12A | 120.0° | 118.1° |
| C12 | C11 | C10 | H10 | 149.8° | 141.7° |
| C12 | C11 | H11 | H11A | 122.8° | 123.1° |
| C11 | C12 | H12 | H12A | 123.1° | 123.9° |
| C11 | C12 | C13 | H13 | 83.9° | 81.8° |
| C11 | C12 | C13 | H13A | 156.1° | 155.9° |
| C13 | C12 | C11 | H11 | 158.9° | 154.0° |
| C13 | C12 | C11 | H11A | 81.1° | 82.8° |
| C13 | C12 | H12 | H12A | 123.1° | 123.9° |
| C12 | C13 | H13 | H13A | 121.6° | 122.3° |
| C15 | C14 | H14 | H14A | 119.7° | 120.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 119.9° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| C17 | C16 | H16 | H16A | 118.6° | 120.0° |
| C16 | C17 | H17 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17B | 120.0° | 119.9° |
| C16 | C17 | H17A | H17B | 120.0° | 119.9° |
| HN1 | N1 | C9 | H9 | 0.4° | 120.1° |
| HN1 | N1 | C9 | H9A | 119.6° | 120.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 168.8° | 174.0° |
| H9A | C9 | C10 | H10 | 71.2° | 54.0° |
| H10 | C10 | C11 | H11 | 90.2° | 99.9° |
| H10 | C10 | C11 | H11A | 29.8° | 23.4° |
| H11 | C11 | C12 | H12 | 38.9° | 36.0° |
| H11 | C11 | C12 | H12A | 81.1° | 87.9° |
| H11A | C11 | C12 | H12 | 158.9° | 159.2° |
| H11A | C11 | C12 | H12A | 38.9° | 35.3° |
| H12 | C12 | C13 | H13 | 156.1° | 160.1° |
| H12 | C12 | C13 | H13A | 36.1° | 37.8° |
| H12A | C12 | C13 | H13 | 36.1° | 36.3° |
| H12A | C12 | C13 | H13A | 84.0° | 86.0° |
| H14 | C14 | C15 | H15 | 60.0° | 179.9° |
| H14 | C14 | C15 | H15A | 180.0° | 60.0° |
| H14 | C14 | C15 | H15B | 60.0° | 60.0° |
| H14A | C14 | C15 | H15 | 60.0° | 59.9° |
| H14A | C14 | C15 | H15A | 60.0° | 179.9° |
| H14A | C14 | C15 | H15B | 180.0° | 60.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 60.0° | 180.0° |
| H16 | C16 | C17 | H17A | 180.0° | 60.0° |
| H16 | C16 | C17 | H17B | 60.0° | 60.0° |
| H16A | C16 | C17 | H17 | 60.0° | 60.0° |
| H16A | C16 | C17 | H17A | 60.0° | NaN° |
| H16A | C16 | C17 | H17B | 180.0° | 60.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.1° |
