JXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| S | C12 | sing | 1.84Å | 1.84Å | |
| S | C9 | sing | 1.84Å | 1.84Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C10 | sing | 1.54Å | 1.53Å | |
| O4 | C15 | doub | 1.21Å | 1.25Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| N | C8 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| O3 | C11 | doub | 1.21Å | 1.24Å | |
| C15 | C8 | sing | 1.51Å | 1.54Å | |
| C15 | O5 | sing | 1.34Å | 1.24Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.53Å | 1.60Å | |
| C9 | N1 | sing | 1.49Å | 1.45Å | |
| C11 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| O5 | H19 | sing | 0.97Å | 0.95Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C4 | C3 | C2 | 118.8° | 119.9° |
| C4 | C3 | H5 | 120.6° | 120.0° |
| C3 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C4 | C5 | H7 | 119.8° | 119.9° |
| C3 | C2 | O1 | 123.1° | 120.0° |
| C3 | C2 | C7 | 121.0° | 120.0° |
| C2 | C3 | H5 | 120.6° | 120.1° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C6 | C5 | H7 | 119.8° | 120.0° |
| C5 | C6 | H8 | 119.8° | 120.0° |
| O1 | C2 | C7 | 115.1° | 120.0° |
| C2 | O1 | C1 | 117.7° | 117.0° |
| C2 | C7 | C6 | 118.7° | 119.9° |
| C2 | C7 | H9 | 120.7° | 120.1° |
| C7 | C6 | H8 | 119.7° | 120.0° |
| C6 | C7 | H9 | 120.6° | 120.0° |
| C14 | C12 | S | 109.8° | 110.7° |
| C14 | C12 | C13 | 110.8° | 110.5° |
| C14 | C12 | C10 | 111.5° | 110.6° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| O1 | C1 | C | 115.4° | 109.4° |
| O1 | C1 | H4 | 108.0° | 109.5° |
| O1 | C1 | H3 | 108.0° | 109.4° |
| C12 | S | C9 | 92.1° | 94.9° |
| S | C12 | C13 | 110.0° | 110.6° |
| S | C12 | C10 | 99.3° | 103.5° |
| S | C9 | C8 | 112.4° | 111.1° |
| S | C9 | N1 | 108.0° | 100.9° |
| S | C9 | H1 | 105.7° | 111.2° |
| C13 | C12 | C10 | 114.8° | 110.7° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C10 | C11 | 113.8° | 108.8° |
| C12 | C10 | N1 | 108.6° | 112.9° |
| C12 | C10 | H2 | 107.7° | 108.7° |
| O4 | C15 | C8 | 117.1° | 120.0° |
| O4 | C15 | O5 | 125.2° | 120.0° |
| C1 | C | N | 119.1° | 120.0° |
| C1 | C | O | 118.3° | 120.0° |
| C | C1 | H4 | 107.9° | 109.5° |
| C | C1 | H3 | 108.0° | 109.5° |
| C | N | C8 | 120.3° | 120.0° |
| N | C | O | 122.6° | 120.0° |
| C | N | H10 | 119.9° | 120.0° |
| N | C8 | C15 | 111.1° | 109.5° |
| N | C8 | C9 | 108.7° | 109.5° |
| C8 | N | H10 | 119.9° | 120.0° |
| N | C8 | H | 107.9° | 109.5° |
| C11 | C10 | N1 | 110.4° | 108.8° |
| C10 | C11 | O3 | 117.4° | 120.0° |
| C10 | C11 | O2 | 116.6° | 120.0° |
| C11 | C10 | H2 | 107.8° | 108.8° |
| C10 | N1 | C9 | 110.2° | 111.0° |
| N1 | C10 | H2 | 108.5° | 108.8° |
| C10 | N1 | H11 | 109.3° | 111.0° |
| O3 | C11 | O2 | 125.9° | 120.0° |
| C8 | C15 | O5 | 117.5° | 120.0° |
| C15 | C8 | C9 | 115.5° | 109.5° |
| C15 | C8 | H | 106.9° | 109.5° |
| C15 | O5 | H19 | 109.5° | 117.0° |
| C8 | C9 | N1 | 112.4° | 111.1° |
| C9 | C8 | H | 106.3° | 109.5° |
| C8 | C9 | H1 | 108.0° | 111.0° |
| N1 | C9 | H1 | 110.0° | 111.1° |
| C9 | N1 | H11 | 109.3° | 111.0° |
| C11 | O2 | H18 | 109.5° | 117.1° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H12 | C13 | H14 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H14 | C13 | H13 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 4.2° | 0.0° |
| C4 | C3 | C2 | O1 | 163.4° | 180.0° |
| C4 | C3 | C2 | C7 | 5.7° | 0.2° |
| C3 | C4 | C5 | H7 | 175.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 3.8° | 0.3° |
| C5 | C4 | C3 | H5 | 179.4° | 180.0° |
| C4 | C5 | C6 | H8 | 176.2° | 179.9° |
| C3 | C2 | O1 | C7 | 169.7° | 179.8° |
| C3 | C2 | C7 | C6 | 6.1° | 0.5° |
| C3 | C2 | O1 | C1 | 170.9° | 0.2° |
| C2 | C3 | C4 | H6 | 179.5° | 180.0° |
| C3 | C2 | C7 | H9 | 173.9° | 179.7° |
| C5 | C6 | C7 | C2 | 1.3° | 0.5° |
| C5 | C6 | C7 | H8 | 180.0° | 179.8° |
| C6 | C5 | C4 | H6 | 175.8° | 180.0° |
| C5 | C6 | C7 | H9 | 178.7° | 179.7° |
| O1 | C2 | C7 | C6 | 163.8° | 179.7° |
| C2 | O1 | C1 | C | 75.7° | 180.0° |
| C2 | O1 | C1 | H4 | 163.5° | 60.0° |
| C2 | O1 | C1 | H3 | 45.2° | 60.1° |
| O1 | C2 | C3 | H5 | 16.6° | 0.0° |
| O1 | C2 | C7 | H9 | 16.2° | 0.0° |
| C2 | C7 | C6 | H9 | 180.0° | 179.7° |
| C7 | C2 | O1 | C1 | 19.4° | 180.0° |
| C7 | C2 | C3 | H5 | 174.2° | 179.8° |
| C2 | C7 | C6 | H8 | 178.7° | 179.7° |
| C7 | C6 | C5 | H7 | 176.2° | 179.7° |
| C14 | C12 | S | C13 | 122.2° | 122.9° |
| C14 | C12 | S | C10 | 117.0° | 118.6° |
| C14 | C12 | S | C9 | 151.1° | 136.9° |
| C14 | C12 | C13 | C10 | 127.4° | 122.9° |
| C14 | C12 | C10 | C11 | 72.5° | 124.4° |
| C14 | C12 | C10 | N1 | 164.1° | 114.8° |
| C14 | C12 | C10 | H2 | 46.9° | 6.0° |
| C14 | C12 | C13 | H12 | 180.0° | 177.1° |
| C14 | C12 | C13 | H14 | 60.0° | 57.1° |
| C14 | C12 | C13 | H13 | 60.0° | 62.9° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| C12 | C14 | H15 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| O1 | C1 | C | H4 | 120.9° | 120.0° |
| O1 | C1 | C | H3 | 120.9° | 119.9° |
| O1 | C1 | C | N | 9.8° | 180.0° |
| O1 | C1 | C | O | 171.1° | 0.0° |
| O1 | C1 | H4 | H3 | 117.3° | 120.0° |
| S | C12 | C13 | C10 | 111.0° | 114.1° |
| S | C12 | C10 | C11 | 171.7° | 117.0° |
| S | C12 | C10 | N1 | 48.4° | 3.8° |
| C12 | S | C9 | C8 | 138.4° | 152.5° |
| C12 | S | C9 | N1 | 13.7° | 34.6° |
| S | C12 | C10 | H2 | 68.9° | 124.7° |
| S | C12 | C13 | H12 | 58.3° | 54.1° |
| S | C12 | C13 | H14 | 61.6° | 65.9° |
| S | C12 | C13 | H13 | 178.3° | 174.1° |
| S | C12 | C14 | H15 | 180.0° | 63.7° |
| S | C12 | C14 | H16 | 60.0° | 56.4° |
| S | C12 | C14 | H17 | 60.0° | 176.3° |
| C12 | S | C9 | H1 | 104.0° | 83.3° |
| C9 | S | C12 | C13 | 86.7° | 100.2° |
| C9 | S | C12 | C10 | 34.1° | 18.4° |
| S | C9 | C8 | N | 51.5° | 68.5° |
| S | C9 | N1 | C10 | 13.2° | 42.5° |
| S | C9 | C8 | C15 | 74.2° | 51.5° |
| S | C9 | C8 | N1 | 122.2° | 111.5° |
| S | C9 | C8 | H1 | 116.2° | 124.2° |
| S | C9 | N1 | H1 | 114.9° | 117.9° |
| S | C9 | C8 | H | 167.4° | 171.5° |
| S | C9 | N1 | H11 | 106.9° | 166.4° |
| C13 | C12 | C10 | C11 | 54.5° | 1.5° |
| C13 | C12 | C10 | N1 | 68.8° | 122.3° |
| C13 | C12 | C10 | H2 | 173.9° | 116.8° |
| C12 | C13 | H12 | H14 | 120.0° | 120.1° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H14 | H13 | 120.0° | 120.0° |
| C13 | C12 | C14 | H15 | 58.3° | 59.3° |
| C13 | C12 | C14 | H16 | 61.7° | 179.3° |
| C13 | C12 | C14 | H17 | 178.3° | 60.7° |
| C12 | C10 | C11 | N1 | 122.4° | 123.3° |
| C12 | C10 | C11 | H2 | 119.3° | 118.2° |
| C12 | C10 | N1 | H2 | 116.7° | 120.8° |
| C12 | C10 | C11 | O3 | 77.7° | 104.8° |
| C12 | C10 | N1 | C9 | 41.9° | 31.8° |
| C12 | C10 | C11 | O2 | 103.9° | 75.3° |
| C10 | C12 | C13 | H12 | 52.6° | 60.0° |
| C10 | C12 | C13 | H14 | 172.6° | 180.0° |
| C10 | C12 | C13 | H13 | 67.4° | 60.0° |
| C10 | C12 | C14 | H15 | 70.9° | 177.8° |
| C10 | C12 | C14 | H16 | 169.1° | 57.8° |
| C10 | C12 | C14 | H17 | 49.1° | 62.2° |
| C12 | C10 | N1 | H11 | 78.2° | 155.8° |
| O4 | C15 | C8 | N | 6.7° | 0.0° |
| O4 | C15 | C8 | O5 | 175.1° | 179.9° |
| O4 | C15 | C8 | C9 | 131.1° | 120.0° |
| O4 | C15 | O5 | H19 | 0.0° | 0.1° |
| O4 | C15 | C8 | H | 110.8° | 119.9° |
| C1 | C | N | O | 179.1° | 180.0° |
| C1 | C | N | C8 | 167.0° | 180.0° |
| C1 | C | N | H10 | 13.0° | 0.0° |
| C | C1 | H4 | H3 | 117.3° | 120.1° |
| C | N | C8 | H10 | 180.0° | 180.0° |
| C | N | C8 | C15 | 126.1° | 85.0° |
| C | N | C8 | C9 | 105.7° | 155.0° |
| N | C | C1 | H4 | 111.1° | 60.0° |
| N | C | C1 | H3 | 130.6° | 60.1° |
| C | N | C8 | H | 9.1° | 35.0° |
| N | C8 | C15 | C9 | 124.4° | 120.0° |
| N | C8 | C15 | H | 117.5° | 120.0° |
| N | C8 | C15 | O5 | 178.3° | 180.0° |
| C8 | N | C | O | 12.0° | 0.0° |
| N | C8 | C9 | H | 115.9° | 120.0° |
| N | C8 | C9 | N1 | 173.7° | 180.0° |
| N | C8 | C9 | H1 | 64.7° | 55.8° |
| C11 | C10 | N1 | H2 | 117.9° | 118.4° |
| C10 | C11 | O3 | O2 | 178.2° | 179.9° |
| C11 | C10 | N1 | C9 | 167.3° | 89.0° |
| C10 | C11 | O2 | H18 | 178.2° | 180.0° |
| C11 | C10 | N1 | H11 | 47.1° | 34.9° |
| N1 | C10 | C11 | O3 | 159.9° | 18.5° |
| C10 | N1 | C9 | C8 | 111.4° | 160.4° |
| C10 | N1 | C9 | H11 | 120.1° | 124.0° |
| N1 | C10 | C11 | O2 | 18.5° | 161.4° |
| C10 | N1 | C9 | H1 | 128.1° | 75.5° |
| O3 | C11 | O2 | H18 | 0.0° | 0.1° |
| O3 | C11 | C10 | H2 | 41.6° | 136.9° |
| C15 | C8 | C9 | H | 118.4° | 120.0° |
| C15 | C8 | C9 | N1 | 48.0° | 60.0° |
| C8 | C15 | O5 | H19 | 174.6° | 180.0° |
| C15 | C8 | N | H10 | 54.0° | 95.0° |
| C15 | C8 | C9 | H1 | 169.6° | 175.8° |
| O5 | C15 | C8 | C9 | 53.8° | 60.0° |
| O5 | C15 | C8 | H | 64.2° | 60.0° |
| O | C | N | H10 | 167.9° | 180.0° |
| O | C | C1 | H4 | 68.0° | 120.0° |
| O | C | C1 | H3 | 50.3° | 120.0° |
| C8 | C9 | N1 | H1 | 120.5° | 124.1° |
| C9 | C8 | N | H10 | 74.2° | 25.0° |
| C8 | C9 | N1 | H11 | 128.5° | 75.7° |
| C9 | N1 | C10 | H2 | 74.9° | 152.6° |
| N1 | C9 | C8 | H | 70.4° | 60.0° |
| O2 | C11 | C10 | H2 | 136.8° | 43.0° |
| H10 | N | C8 | H | 170.9° | 145.0° |
| H2 | C10 | N1 | H11 | 165.0° | 83.5° |
| H12 | C13 | H14 | H13 | 120.0° | 119.9° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H5 | C3 | C4 | H6 | 0.6° | 0.0° |
| H6 | C4 | C5 | H7 | 4.2° | 0.0° |
| H7 | C5 | C6 | H8 | 3.8° | 0.1° |
| H8 | C6 | C7 | H9 | 1.3° | 0.1° |
| H | C8 | C9 | H1 | 51.1° | 64.2° |
| H1 | C9 | N1 | H11 | 8.0° | 48.5° |
