JQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| F1 | C15 | sing | 1.35Å | 1.36Å | |
| O1 | C6 | sing | 1.43Å | 1.25Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | doub | 1.38Å | 1.31Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.52Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.43Å | |
| C16 | C17 | doub | 1.38Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.31Å | Aromatic |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C17 | C12 | sing | 1.38Å | 1.51Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.82Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | N2 | sing | 1.47Å | 1.42Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| N2 | S1 | sing | 1.66Å | 1.70Å | |
| S1 | O4 | doub | 1.42Å | 1.48Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| 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 | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| N2 | H26 | sing | 0.97Å | 1.00Å | |
| O1 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 106.5° | 109.5° |
| C1 | C2 | C4 | 110.2° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.4° | 109.5° |
| C1 | C2 | H21 | 110.4° | 109.5° |
| C3 | C2 | C4 | 108.3° | 109.4° |
| C3 | C2 | H21 | 110.8° | 109.5° |
| C2 | C3 | H22 | 109.5° | 109.5° |
| C2 | C3 | H23 | 109.5° | 109.5° |
| C2 | C3 | H24 | 109.4° | 109.5° |
| C2 | C4 | C5 | 112.1° | 109.5° |
| C2 | C4 | H2 | 108.8° | 109.4° |
| C2 | C4 | H3 | 108.8° | 109.4° |
| C4 | C2 | H21 | 110.5° | 109.5° |
| C4 | C5 | C6 | 110.3° | 109.5° |
| C4 | C5 | N1 | 104.9° | 109.4° |
| C5 | C4 | H2 | 108.8° | 109.5° |
| C5 | C4 | H3 | 108.8° | 109.5° |
| C4 | C5 | H4 | 110.6° | 109.5° |
| F1 | C15 | C14 | 119.1° | 120.0° |
| F1 | C15 | C16 | 119.7° | 120.0° |
| O1 | C6 | C5 | 112.2° | 109.5° |
| O1 | C6 | H5 | 108.8° | 109.5° |
| O1 | C6 | H6 | 108.8° | 109.4° |
| C6 | O1 | H27 | 109.5° | 114.0° |
| C6 | C5 | N1 | 108.1° | 109.5° |
| C6 | C5 | H4 | 111.0° | 109.5° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.4° |
| C5 | N1 | C7 | 123.0° | 120.0° |
| C5 | N1 | H1 | 118.5° | 120.0° |
| N1 | C5 | H4 | 111.7° | 109.4° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C15 | C14 | C13 | 118.5° | 119.9° |
| C15 | C14 | H19 | 120.8° | 120.0° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C15 | C16 | H20 | 119.7° | 120.0° |
| C14 | C13 | C12 | 119.2° | 120.0° |
| C14 | C13 | H11 | 120.4° | 119.9° |
| C13 | C14 | H19 | 120.8° | 120.0° |
| N1 | C7 | O2 | 122.7° | 120.0° |
| N1 | C7 | C8 | 114.5° | 120.0° |
| C7 | N1 | H1 | 118.5° | 120.0° |
| C16 | C17 | C12 | 117.2° | 120.0° |
| C16 | C17 | H12 | 121.4° | 120.0° |
| C17 | C16 | H20 | 119.7° | 120.0° |
| C13 | C12 | C17 | 123.1° | 120.0° |
| C13 | C12 | S1 | 117.0° | 120.0° |
| C12 | C13 | H11 | 120.4° | 120.0° |
| O2 | C7 | C8 | 122.8° | 120.0° |
| C7 | C8 | C9 | 108.7° | 109.4° |
| C7 | C8 | N2 | 106.4° | 109.5° |
| C7 | C8 | H7 | 110.1° | 109.5° |
| C17 | C12 | S1 | 119.8° | 120.0° |
| C12 | C17 | H12 | 121.4° | 120.0° |
| C12 | S1 | N2 | 106.8° | 107.2° |
| C12 | S1 | O4 | 104.4° | 106.4° |
| C12 | S1 | O3 | 119.5° | 106.4° |
| C9 | C8 | N2 | 110.1° | 109.4° |
| C8 | C9 | C11 | 108.0° | 109.5° |
| C8 | C9 | C10 | 110.4° | 109.5° |
| C9 | C8 | H7 | 109.9° | 109.5° |
| C8 | C9 | H25 | 108.9° | 109.4° |
| C8 | N2 | S1 | 118.0° | 120.0° |
| N2 | C8 | H7 | 111.5° | 109.5° |
| C8 | N2 | H26 | 107.3° | 120.0° |
| C11 | C9 | C10 | 111.8° | 109.5° |
| C9 | C11 | H16 | 109.5° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.4° | 109.5° |
| C11 | C9 | H25 | 108.8° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.4° | 109.5° |
| C9 | C10 | H10 | 109.4° | 109.5° |
| C10 | C9 | H25 | 108.8° | 109.5° |
| N2 | S1 | O4 | 107.3° | 106.4° |
| N2 | S1 | O3 | 108.5° | 106.4° |
| S1 | N2 | H26 | 107.3° | 120.0° |
| O4 | S1 | O3 | 109.7° | 123.1° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.4° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| H16 | C11 | H18 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H22 | C3 | H23 | 109.5° | 109.5° |
| H22 | C3 | H24 | 109.5° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 118.5° | 120.0° |
| C1 | C2 | C3 | H21 | 120.1° | 120.0° |
| C1 | C2 | C4 | H21 | 122.3° | 120.0° |
| C1 | C2 | C4 | C5 | 165.0° | 176.0° |
| C1 | C2 | C4 | H2 | 74.6° | 55.9° |
| C1 | C2 | C4 | H3 | 44.6° | 64.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.1° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 180.0° | 180.0° |
| C1 | C2 | C3 | H23 | 60.0° | 60.0° |
| C1 | C2 | C3 | H24 | 60.0° | 60.0° |
| C3 | C2 | C4 | H21 | 121.5° | 120.0° |
| C3 | C2 | C4 | C5 | 78.9° | 64.0° |
| C3 | C2 | C4 | H2 | 41.5° | 176.0° |
| C3 | C2 | C4 | H3 | 160.7° | 56.0° |
| C3 | C2 | C1 | H13 | 180.0° | 64.6° |
| C3 | C2 | C1 | H14 | 60.0° | 175.4° |
| C3 | C2 | C1 | H15 | 60.0° | 55.4° |
| C2 | C3 | H22 | H23 | 120.0° | 120.0° |
| C2 | C3 | H22 | H24 | 120.0° | 120.0° |
| C2 | C3 | H23 | H24 | 120.0° | 120.0° |
| C2 | C4 | C5 | H2 | 120.4° | 120.0° |
| C2 | C4 | C5 | H3 | 120.4° | 120.0° |
| C2 | C4 | C5 | C6 | 179.2° | 174.1° |
| C2 | C4 | C5 | N1 | 64.6° | 65.9° |
| C2 | C4 | H2 | H3 | 118.8° | 119.9° |
| C2 | C4 | C5 | H4 | 56.1° | 54.0° |
| C4 | C2 | C1 | H13 | 62.7° | 175.4° |
| C4 | C2 | C1 | H14 | 57.2° | 55.4° |
| C4 | C2 | C1 | H15 | 177.2° | 64.6° |
| C4 | C2 | C3 | H22 | 61.5° | 59.9° |
| C4 | C2 | C3 | H23 | 178.5° | 180.0° |
| C4 | C2 | C3 | H24 | 58.6° | 60.1° |
| C4 | C5 | C6 | O1 | 67.2° | 55.0° |
| C4 | C5 | C6 | N1 | 114.2° | 120.0° |
| C4 | C5 | C6 | H4 | 123.0° | 120.0° |
| C4 | C5 | N1 | H4 | 119.9° | 119.9° |
| C4 | C5 | N1 | C7 | 126.2° | 155.0° |
| C4 | C5 | N1 | H1 | 53.8° | 25.3° |
| C5 | C4 | H2 | H3 | 118.8° | 120.0° |
| C4 | C5 | C6 | H5 | 172.4° | 175.0° |
| C4 | C5 | C6 | H6 | 53.2° | 65.0° |
| C5 | C4 | C2 | H21 | 42.6° | 56.0° |
| F1 | C15 | C14 | C16 | 179.4° | 180.0° |
| F1 | C15 | C14 | C13 | 178.8° | 180.0° |
| F1 | C15 | C16 | C17 | 179.2° | 179.7° |
| F1 | C15 | C14 | H19 | 1.2° | 0.0° |
| F1 | C15 | C16 | H20 | 0.8° | 0.0° |
| O1 | C6 | C5 | H5 | 120.4° | 120.0° |
| O1 | C6 | C5 | H6 | 120.4° | 119.9° |
| O1 | C6 | C5 | N1 | 178.6° | 65.0° |
| O1 | C6 | C5 | H4 | 55.8° | 175.0° |
| O1 | C6 | H5 | H6 | 118.8° | 120.0° |
| C6 | C5 | N1 | H4 | 122.4° | 120.0° |
| C6 | C5 | N1 | C7 | 116.1° | 85.0° |
| C6 | C5 | N1 | H1 | 63.9° | 94.8° |
| C6 | C5 | C4 | H2 | 58.8° | 65.9° |
| C6 | C5 | C4 | H3 | 60.4° | 54.1° |
| C5 | C6 | H5 | H6 | 118.8° | 120.0° |
| C5 | C6 | O1 | H27 | 180.0° | 179.9° |
| C5 | N1 | C7 | H1 | 180.0° | 179.7° |
| C5 | N1 | C7 | O2 | 1.2° | 6.5° |
| C5 | N1 | C7 | C8 | 179.1° | 173.5° |
| N1 | C5 | C4 | H2 | 175.0° | 54.1° |
| N1 | C5 | C4 | H3 | 55.8° | 174.1° |
| N1 | C5 | C6 | H5 | 58.3° | 55.0° |
| N1 | C5 | C6 | H6 | 61.0° | 175.0° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C14 | C13 | C12 | 1.3° | 0.1° |
| C15 | C14 | C13 | H11 | 178.7° | 179.8° |
| C14 | C15 | C16 | H20 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C17 | H20 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.4° | 0.6° |
| C15 | C16 | C17 | H12 | 179.6° | 180.0° |
| C16 | C15 | C14 | H19 | 179.4° | 180.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 1.6° | 0.4° |
| C14 | C13 | C12 | S1 | 179.5° | 179.7° |
| N1 | C7 | O2 | C8 | 177.7° | 180.0° |
| N1 | C7 | C8 | C9 | 71.7° | 82.6° |
| N1 | C7 | C8 | N2 | 169.7° | 157.5° |
| C7 | N1 | C5 | H4 | 6.3° | 35.1° |
| N1 | C7 | C8 | H7 | 48.7° | 37.4° |
| C16 | C17 | C12 | C13 | 1.2° | 0.6° |
| C16 | C17 | C12 | H12 | 180.0° | 179.4° |
| C16 | C17 | C12 | S1 | 179.9° | 179.5° |
| C13 | C12 | C17 | S1 | 178.9° | 179.9° |
| C13 | C12 | S1 | N2 | 96.1° | 90.1° |
| C13 | C12 | S1 | O4 | 17.4° | 23.5° |
| C13 | C12 | S1 | O3 | 140.4° | 156.4° |
| C13 | C12 | C17 | H12 | 178.8° | 180.0° |
| C12 | C13 | C14 | H19 | 178.7° | 179.9° |
| O2 | C7 | C8 | C9 | 106.1° | 97.5° |
| O2 | C7 | C8 | N2 | 12.5° | 22.4° |
| O2 | C7 | N1 | H1 | 178.7° | 173.8° |
| O2 | C7 | C8 | H7 | 133.5° | 142.5° |
| C7 | C8 | C9 | N2 | 116.2° | 120.0° |
| C7 | C8 | C9 | H7 | 120.5° | 120.0° |
| C7 | C8 | N2 | H7 | 120.1° | 120.1° |
| C7 | C8 | C9 | C11 | 175.2° | 65.4° |
| C7 | C8 | C9 | C10 | 62.3° | 174.6° |
| C7 | C8 | N2 | S1 | 113.6° | 124.0° |
| C8 | C7 | N1 | H1 | 0.9° | 6.2° |
| C7 | C8 | C9 | H25 | 57.1° | 54.6° |
| C7 | C8 | N2 | H26 | 7.6° | 56.0° |
| C17 | C12 | S1 | N2 | 82.8° | 90.1° |
| C17 | C12 | S1 | O4 | 163.6° | 156.4° |
| C17 | C12 | S1 | O3 | 40.6° | 23.5° |
| C17 | C12 | C13 | H11 | 178.4° | 180.0° |
| C12 | C17 | C16 | H20 | 179.6° | 179.7° |
| C12 | S1 | N2 | C8 | 56.2° | 64.9° |
| C12 | S1 | N2 | O4 | 111.5° | 113.6° |
| C12 | S1 | N2 | O3 | 130.0° | 113.5° |
| C12 | S1 | O4 | O3 | 129.2° | 123.0° |
| S1 | C12 | C13 | H11 | 0.5° | 0.1° |
| S1 | C12 | C17 | H12 | 0.1° | 0.1° |
| C12 | S1 | N2 | H26 | 65.0° | 115.1° |
| C9 | C8 | N2 | H7 | 122.3° | 120.0° |
| C8 | C9 | C11 | C10 | 121.7° | 120.0° |
| C8 | C9 | C11 | H25 | 118.1° | 120.0° |
| C8 | C9 | C10 | H25 | 119.4° | 120.0° |
| C9 | C8 | N2 | S1 | 128.7° | 116.1° |
| C8 | C9 | C10 | H8 | 180.0° | 66.4° |
| C8 | C9 | C10 | H9 | 60.0° | 173.6° |
| C8 | C9 | C10 | H10 | 60.0° | 53.6° |
| C8 | C9 | C11 | H16 | 180.0° | 64.1° |
| C8 | C9 | C11 | H17 | 60.0° | 175.8° |
| C8 | C9 | C11 | H18 | 60.0° | 55.8° |
| C9 | C8 | N2 | H26 | 110.1° | 64.0° |
| N2 | C8 | C9 | C11 | 68.6° | 54.6° |
| N2 | C8 | C9 | C10 | 54.0° | 65.4° |
| C8 | N2 | S1 | H26 | 121.2° | 179.9° |
| C8 | N2 | S1 | O4 | 55.3° | 178.4° |
| C8 | N2 | S1 | O3 | 173.7° | 48.7° |
| N2 | C8 | C9 | H25 | 173.3° | 174.6° |
| C11 | C9 | C10 | H25 | 120.3° | 120.0° |
| C11 | C9 | C8 | H7 | 54.6° | 174.6° |
| C11 | C9 | C10 | H8 | 59.7° | 53.7° |
| C11 | C9 | C10 | H9 | 60.3° | 66.3° |
| C11 | C9 | C10 | H10 | 179.7° | 173.6° |
| C9 | C11 | H16 | H17 | 120.0° | 120.1° |
| C9 | C11 | H16 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C10 | C9 | C8 | H7 | 177.2° | 54.6° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H10 | 120.0° | 120.0° |
| C9 | C10 | H9 | H10 | 119.9° | 120.0° |
| C10 | C9 | C11 | H16 | 58.3° | 175.9° |
| C10 | C9 | C11 | H17 | 178.3° | 55.8° |
| C10 | C9 | C11 | H18 | 61.7° | 64.2° |
| N2 | S1 | O4 | O3 | 117.7° | 122.9° |
| S1 | N2 | C8 | H7 | 6.4° | 3.9° |
| O4 | S1 | N2 | H26 | 176.5° | 1.5° |
| O3 | S1 | N2 | H26 | 65.0° | 131.4° |
| H1 | N1 | C5 | H4 | 173.7° | 145.2° |
| H2 | C4 | C5 | H4 | 64.4° | 174.0° |
| H2 | C4 | C2 | H21 | 163.0° | 64.1° |
| H3 | C4 | C5 | H4 | 176.4° | 66.0° |
| H3 | C4 | C2 | H21 | 77.7° | 176.0° |
| H4 | C5 | C6 | H5 | 64.6° | 65.0° |
| H4 | C5 | C6 | H6 | 176.2° | 55.1° |
| H5 | C6 | O1 | H27 | 59.6° | 60.1° |
| H6 | C6 | O1 | H27 | 59.6° | 60.0° |
| H7 | C8 | C9 | H25 | 63.4° | 65.4° |
| H7 | C8 | N2 | H26 | 127.7° | 176.0° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| H8 | C10 | C9 | H25 | 60.6° | 173.7° |
| H9 | C10 | C9 | H25 | 179.4° | 53.7° |
| H10 | C10 | C9 | H25 | 59.4° | 66.4° |
| H11 | C13 | C14 | H19 | 1.3° | 0.3° |
| H12 | C17 | C16 | H20 | 0.4° | 0.3° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H13 | C1 | C2 | H21 | 59.6° | 55.4° |
| H14 | C1 | C2 | H21 | 179.6° | 64.6° |
| H15 | C1 | C2 | H21 | 60.4° | 175.4° |
| H16 | C11 | H17 | H18 | 120.0° | 119.9° |
| H16 | C11 | C9 | H25 | 61.9° | 55.9° |
| H17 | C11 | C9 | H25 | 58.1° | 64.2° |
| H18 | C11 | C9 | H25 | 178.1° | 175.8° |
| H21 | C2 | C3 | H22 | 59.9° | 60.0° |
| H21 | C2 | C3 | H23 | 60.1° | 60.0° |
| H21 | C2 | C3 | H24 | 179.9° | 179.9° |
| H22 | C3 | H23 | H24 | 120.0° | 120.0° |
