SFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C6 | C1 | sing | 1.53Å | 1.56Å | |
| C5 | C4 | sing | 1.54Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C4 | S10 | sing | 1.82Å | 1.84Å | |
| O12 | S10 | doub | 1.42Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O7 | sing | 1.43Å | 1.37Å | |
| S10 | O11 | doub | 1.42Å | 1.50Å | |
| S10 | N9 | sing | 1.66Å | 1.61Å | |
| O7 | C8 | sing | 1.33Å | 1.37Å | |
| N9 | C8 | doub | 1.29Å | 1.40Å | |
| C8 | N13 | sing | 1.37Å | 1.33Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | C14 | sing | 1.53Å | 1.57Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| N13 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C19 | C18 | sing | 1.53Å | 1.56Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 116.7° | 109.6° |
| C6 | C5 | C4 | 113.6° | 109.8° |
| C5 | C6 | H18 | 107.6° | 109.5° |
| C5 | C6 | H19 | 107.6° | 109.4° |
| C6 | C5 | H20 | 108.4° | 109.5° |
| C6 | C5 | H21 | 108.4° | 109.5° |
| C6 | C1 | C2 | 112.8° | 109.6° |
| C6 | C1 | H16 | 108.7° | 109.4° |
| C6 | C1 | H17 | 108.6° | 109.4° |
| C1 | C6 | H18 | 107.6° | 109.5° |
| C1 | C6 | H19 | 107.6° | 109.4° |
| C5 | C4 | C3 | 102.2° | 108.2° |
| C5 | C4 | S10 | 112.2° | 109.4° |
| C4 | C5 | H20 | 108.4° | 109.2° |
| C4 | C5 | H21 | 108.4° | 109.3° |
| C5 | C4 | H22 | 113.0° | 110.2° |
| C1 | C2 | C3 | 104.5° | 109.3° |
| C1 | C2 | H14 | 110.7° | 109.5° |
| C1 | C2 | H15 | 110.7° | 109.5° |
| C2 | C1 | H16 | 108.6° | 109.5° |
| C2 | C1 | H17 | 108.7° | 109.4° |
| C3 | C4 | S10 | 106.3° | 108.0° |
| C4 | C3 | C2 | 115.6° | 109.2° |
| C4 | C3 | O7 | 122.8° | 108.3° |
| C4 | C3 | H13 | 96.8° | 110.0° |
| C3 | C4 | H22 | 113.5° | 110.1° |
| C4 | S10 | O12 | 106.0° | 110.7° |
| C4 | S10 | O11 | 104.8° | 110.7° |
| C4 | S10 | N9 | 106.8° | 103.0° |
| S10 | C4 | H22 | 109.4° | 110.9° |
| O12 | S10 | O11 | 114.3° | 121.2° |
| O12 | S10 | N9 | 111.2° | 105.6° |
| C2 | C3 | O7 | 117.0° | 109.2° |
| C2 | C3 | H13 | 96.9° | 110.0° |
| C3 | C2 | H14 | 110.7° | 109.5° |
| C3 | C2 | H15 | 110.7° | 109.5° |
| C3 | O7 | C8 | 124.4° | 121.2° |
| O7 | C3 | H13 | 97.6° | 110.0° |
| O11 | S10 | N9 | 113.0° | 103.7° |
| S10 | N9 | C8 | 121.2° | 122.2° |
| O7 | C8 | N9 | 122.0° | 127.5° |
| O7 | C8 | N13 | 120.4° | 116.3° |
| N9 | C8 | N13 | 117.2° | 116.2° |
| C8 | N13 | C14 | 121.3° | 120.0° |
| C8 | N13 | H12 | 119.4° | 120.0° |
| C16 | C15 | C14 | 113.1° | 109.5° |
| C15 | C16 | C17 | 111.3° | 109.5° |
| C16 | C15 | H1 | 108.5° | 109.5° |
| C16 | C15 | H2 | 108.6° | 109.4° |
| C15 | C16 | H3 | 109.0° | 109.5° |
| C15 | C16 | H4 | 109.0° | 109.5° |
| C15 | C14 | N13 | 108.0° | 109.5° |
| C15 | C14 | C19 | 111.6° | 109.5° |
| C14 | C15 | H1 | 108.6° | 109.5° |
| C14 | C15 | H2 | 108.5° | 109.5° |
| C15 | C14 | H11 | 108.7° | 109.5° |
| C16 | C17 | C18 | 111.4° | 109.5° |
| C17 | C16 | H3 | 109.0° | 109.5° |
| C17 | C16 | H4 | 109.0° | 109.4° |
| C16 | C17 | H5 | 109.0° | 109.5° |
| C16 | C17 | H6 | 109.0° | 109.4° |
| N13 | C14 | C19 | 109.8° | 109.5° |
| N13 | C14 | H11 | 109.8° | 109.5° |
| C14 | N13 | H12 | 119.4° | 120.0° |
| C14 | C19 | C18 | 111.8° | 109.5° |
| C14 | C19 | H9 | 108.9° | 109.5° |
| C14 | C19 | H10 | 108.9° | 109.4° |
| C19 | C14 | H11 | 108.9° | 109.5° |
| C17 | C18 | C19 | 111.0° | 109.5° |
| C18 | C17 | H5 | 109.0° | 109.5° |
| C18 | C17 | H6 | 109.0° | 109.5° |
| C17 | C18 | H7 | 109.1° | 109.5° |
| C17 | C18 | H8 | 109.1° | 109.5° |
| C19 | C18 | H7 | 109.1° | 109.4° |
| C19 | C18 | H8 | 109.1° | 109.5° |
| C18 | C19 | H9 | 108.9° | 109.5° |
| C18 | C19 | H10 | 108.9° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H9 | C19 | H10 | 109.4° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.6° |
| H16 | C1 | H17 | 109.4° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.4° |
| H20 | C5 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H18 | 121.0° | 120.1° |
| C5 | C6 | C1 | H19 | 121.0° | 120.0° |
| C6 | C5 | C4 | H20 | 120.6° | 120.1° |
| C6 | C5 | C4 | H21 | 120.6° | 120.1° |
| C5 | C6 | C1 | C2 | 41.7° | 59.5° |
| C6 | C5 | C4 | C3 | 51.4° | 60.5° |
| C6 | C5 | C4 | S10 | 164.9° | 177.9° |
| C5 | C6 | C1 | H16 | 78.8° | 179.5° |
| C5 | C6 | C1 | H17 | 162.2° | 60.5° |
| C5 | C6 | H18 | H19 | 116.7° | 119.9° |
| C6 | C5 | H20 | H21 | 118.1° | 120.1° |
| C6 | C5 | C4 | H22 | 70.9° | 59.9° |
| C1 | C6 | C5 | C4 | 42.8° | 60.0° |
| C6 | C1 | C2 | H16 | 120.5° | 120.0° |
| C6 | C1 | C2 | H17 | 120.5° | 120.0° |
| C6 | C1 | C2 | C3 | 50.3° | 60.3° |
| C6 | C1 | C2 | H14 | 169.5° | 59.6° |
| C6 | C1 | C2 | H15 | 68.9° | 179.8° |
| C6 | C1 | H16 | H17 | 118.5° | 119.9° |
| C1 | C6 | H18 | H19 | 116.7° | 119.9° |
| C1 | C6 | C5 | H20 | 163.4° | 179.9° |
| C1 | C6 | C5 | H21 | 77.8° | 60.0° |
| C5 | C4 | C3 | S10 | 117.8° | 118.3° |
| C5 | C4 | C3 | H22 | 122.0° | 120.5° |
| C5 | C4 | S10 | H22 | 126.2° | 121.7° |
| C5 | C4 | S10 | O12 | 48.9° | 36.3° |
| C5 | C4 | C3 | C2 | 70.2° | 61.1° |
| C5 | C4 | C3 | O7 | 85.1° | 57.7° |
| C5 | C4 | S10 | O11 | 170.1° | 173.6° |
| C5 | C4 | S10 | N9 | 69.8° | 76.1° |
| C5 | C4 | C3 | H13 | 171.2° | 178.0° |
| C4 | C5 | C6 | H18 | 163.8° | 60.1° |
| C4 | C5 | C6 | H19 | 78.2° | 180.0° |
| C4 | C5 | H20 | H21 | 118.1° | 119.7° |
| C1 | C2 | C3 | C4 | 70.7° | 61.4° |
| C1 | C2 | C3 | H14 | 119.2° | 119.9° |
| C1 | C2 | C3 | H15 | 119.2° | 120.0° |
| C1 | C2 | C3 | O7 | 86.0° | 56.8° |
| C1 | C2 | C3 | H13 | 171.7° | 177.7° |
| C1 | C2 | H14 | H15 | 122.3° | 120.1° |
| C2 | C1 | H16 | H17 | 118.5° | 120.0° |
| C2 | C1 | C6 | H18 | 162.7° | 60.6° |
| C2 | C1 | C6 | H19 | 79.3° | 179.5° |
| C3 | C4 | S10 | H22 | 122.8° | 120.7° |
| C3 | C4 | S10 | O12 | 159.8° | 153.9° |
| C4 | C3 | C2 | O7 | 156.8° | 118.3° |
| C4 | C3 | C2 | H13 | 101.0° | 120.9° |
| C4 | C3 | O7 | H13 | 103.2° | 120.3° |
| C3 | C4 | S10 | O11 | 79.0° | 68.9° |
| C3 | C4 | S10 | N9 | 41.1° | 41.4° |
| C4 | C3 | O7 | C8 | 0.9° | 52.6° |
| C4 | C3 | C2 | H14 | 170.0° | 58.5° |
| C4 | C3 | C2 | H15 | 48.5° | 178.6° |
| C3 | C4 | C5 | H20 | 172.0° | 179.4° |
| C3 | C4 | C5 | H21 | 69.2° | 59.6° |
| C4 | S10 | O12 | O11 | 114.9° | 132.1° |
| C4 | S10 | O12 | N9 | 115.7° | 110.8° |
| S10 | C4 | C3 | C2 | 172.0° | 179.4° |
| S10 | C4 | C3 | O7 | 32.7° | 60.6° |
| C4 | S10 | O11 | N9 | 115.9° | 109.9° |
| C4 | S10 | N9 | C8 | 25.0° | 12.5° |
| S10 | C4 | C3 | H13 | 71.0° | 59.7° |
| S10 | C4 | C5 | H20 | 74.5° | 62.0° |
| S10 | C4 | C5 | H21 | 44.3° | 57.8° |
| O12 | S10 | O11 | N9 | 128.5° | 118.0° |
| O12 | S10 | N9 | C8 | 140.3° | 128.7° |
| O12 | S10 | C4 | H22 | 77.3° | 85.4° |
| C2 | C3 | O7 | H13 | 101.8° | 120.8° |
| C2 | C3 | O7 | C8 | 155.9° | 171.4° |
| C3 | C2 | H14 | H15 | 122.3° | 120.1° |
| C3 | C2 | C1 | H16 | 70.2° | 179.7° |
| C3 | C2 | C1 | H17 | 170.8° | 59.7° |
| C2 | C3 | C4 | H22 | 51.8° | 59.3° |
| C3 | O7 | C8 | N9 | 24.0° | 20.1° |
| C3 | O7 | C8 | N13 | 163.7° | 160.2° |
| O7 | C3 | C2 | H14 | 33.2° | 176.8° |
| O7 | C3 | C2 | H15 | 154.8° | 63.1° |
| O7 | C3 | C4 | H22 | 152.9° | 178.2° |
| O11 | S10 | N9 | C8 | 89.7° | 102.9° |
| O11 | S10 | C4 | H22 | 43.9° | 51.8° |
| S10 | N9 | C8 | O7 | 6.8° | 0.3° |
| S10 | N9 | C8 | N13 | 179.4° | 180.0° |
| N9 | S10 | C4 | H22 | 163.9° | 162.1° |
| O7 | C8 | N9 | N13 | 172.6° | 179.7° |
| O7 | C8 | N13 | C14 | 8.9° | 180.0° |
| O7 | C8 | N13 | H12 | 171.1° | 0.0° |
| C8 | O7 | C3 | H13 | 102.3° | 67.7° |
| N9 | C8 | N13 | C14 | 178.4° | 0.3° |
| N9 | C8 | N13 | H12 | 1.6° | 179.8° |
| C8 | N13 | C14 | C15 | 83.7° | 155.0° |
| C8 | N13 | C14 | H12 | 180.0° | 179.9° |
| C8 | N13 | C14 | C19 | 154.3° | 85.1° |
| C8 | N13 | C14 | H11 | 34.6° | 34.9° |
| C16 | C15 | C14 | H1 | 120.5° | 120.0° |
| C16 | C15 | C14 | H2 | 120.5° | 120.0° |
| C15 | C16 | C17 | H3 | 120.3° | 120.0° |
| C15 | C16 | C17 | H4 | 120.3° | 120.0° |
| C16 | C15 | C14 | N13 | 171.7° | 180.0° |
| C16 | C15 | C14 | C19 | 50.9° | 60.0° |
| C15 | C16 | C17 | C18 | 55.2° | 60.0° |
| C16 | C15 | H1 | H2 | 118.4° | 120.0° |
| C15 | C16 | H3 | H4 | 119.1° | 120.0° |
| C15 | C16 | C17 | H5 | 65.1° | 60.0° |
| C15 | C16 | C17 | H6 | 175.5° | 180.0° |
| C16 | C15 | C14 | H11 | 69.2° | 60.0° |
| C14 | C15 | C16 | C17 | 52.3° | 60.0° |
| C15 | C14 | N13 | C19 | 122.0° | 120.0° |
| C15 | C14 | N13 | H11 | 118.4° | 120.0° |
| C15 | C14 | C19 | H11 | 120.0° | 120.0° |
| C15 | C14 | C19 | C18 | 52.4° | 60.0° |
| C14 | C15 | H1 | H2 | 118.3° | 120.0° |
| C14 | C15 | C16 | H3 | 172.6° | 180.0° |
| C14 | C15 | C16 | H4 | 68.0° | 60.0° |
| C15 | C14 | C19 | H9 | 172.7° | 60.0° |
| C15 | C14 | C19 | H10 | 68.0° | 180.0° |
| C15 | C14 | N13 | H12 | 96.2° | 25.0° |
| C16 | C17 | C18 | H5 | 120.3° | 120.0° |
| C16 | C17 | C18 | H6 | 120.3° | 120.0° |
| C16 | C17 | C18 | C19 | 57.2° | 60.0° |
| C17 | C16 | C15 | H1 | 172.8° | 180.0° |
| C17 | C16 | C15 | H2 | 68.2° | 60.0° |
| C17 | C16 | H3 | H4 | 119.2° | 120.0° |
| C16 | C17 | H5 | H6 | 119.1° | 120.0° |
| C16 | C17 | C18 | H7 | 177.5° | 180.0° |
| C16 | C17 | C18 | H8 | 63.0° | 60.0° |
| N13 | C14 | C19 | H11 | 120.3° | 120.1° |
| N13 | C14 | C19 | C18 | 172.2° | 180.0° |
| N13 | C14 | C15 | H1 | 67.8° | 60.0° |
| N13 | C14 | C15 | H2 | 51.2° | 60.0° |
| N13 | C14 | C19 | H9 | 67.5° | 59.9° |
| N13 | C14 | C19 | H10 | 51.8° | 60.0° |
| C14 | C19 | C18 | C17 | 55.8° | 60.0° |
| C14 | C19 | C18 | H9 | 120.3° | 120.0° |
| C14 | C19 | C18 | H10 | 120.4° | 119.9° |
| C19 | C14 | C15 | H1 | 171.4° | 180.0° |
| C19 | C14 | C15 | H2 | 69.7° | 60.0° |
| C14 | C19 | C18 | H7 | 176.0° | 179.9° |
| C14 | C19 | C18 | H8 | 64.4° | 60.0° |
| C14 | C19 | H9 | H10 | 118.9° | 119.9° |
| C19 | C14 | N13 | H12 | 25.7° | 95.0° |
| C17 | C18 | C19 | H7 | 120.2° | 120.0° |
| C17 | C18 | C19 | H8 | 120.3° | 120.1° |
| C18 | C17 | C16 | H3 | 175.4° | 180.0° |
| C18 | C17 | C16 | H4 | 65.1° | 60.0° |
| C18 | C17 | H5 | H6 | 119.1° | 120.0° |
| C17 | C18 | H7 | H8 | 119.3° | 120.1° |
| C17 | C18 | C19 | H9 | 176.2° | 60.0° |
| C17 | C18 | C19 | H10 | 64.6° | 180.0° |
| C19 | C18 | C17 | H5 | 63.0° | 60.0° |
| C19 | C18 | C17 | H6 | 177.5° | 180.0° |
| C19 | C18 | H7 | H8 | 119.3° | 119.9° |
| C18 | C19 | H9 | H10 | 118.9° | 120.1° |
| C18 | C19 | C14 | H11 | 67.6° | 60.0° |
| H1 | C15 | C16 | H3 | 66.9° | 60.0° |
| H1 | C15 | C16 | H4 | 52.5° | 60.0° |
| H1 | C15 | C14 | H11 | 51.3° | 60.1° |
| H2 | C15 | C16 | H3 | 52.0° | 60.0° |
| H2 | C15 | C16 | H4 | 171.5° | 180.0° |
| H2 | C15 | C14 | H11 | 170.3° | 179.9° |
| H3 | C16 | C17 | H5 | 55.2° | 60.0° |
| H3 | C16 | C17 | H6 | 64.3° | 60.0° |
| H4 | C16 | C17 | H5 | 174.6° | 179.9° |
| H4 | C16 | C17 | H6 | 55.2° | 60.0° |
| H5 | C17 | C18 | H7 | 57.2° | 60.0° |
| H5 | C17 | C18 | H8 | 176.7° | 180.0° |
| H6 | C17 | C18 | H7 | 62.2° | 60.0° |
| H6 | C17 | C18 | H8 | 57.3° | 60.0° |
| H7 | C18 | C19 | H9 | 63.6° | 60.0° |
| H7 | C18 | C19 | H10 | 55.7° | 60.0° |
| H8 | C18 | C19 | H9 | 55.9° | 180.0° |
| H8 | C18 | C19 | H10 | 175.2° | 59.9° |
| H9 | C19 | C14 | H11 | 52.8° | 180.0° |
| H10 | C19 | C14 | H11 | 172.0° | 60.0° |
| H11 | C14 | N13 | H12 | 145.4° | 145.0° |
| H13 | C3 | C2 | H14 | 69.0° | 62.4° |
| H13 | C3 | C2 | H15 | 52.5° | 57.7° |
| H13 | C3 | C4 | H22 | 49.2° | 61.5° |
| H14 | C2 | C1 | H16 | 49.0° | 60.4° |
| H14 | C2 | C1 | H17 | 70.0° | 179.6° |
| H15 | C2 | C1 | H16 | 170.6° | 59.8° |
| H15 | C2 | C1 | H17 | 51.6° | 60.2° |
| H16 | C1 | C6 | H18 | 42.2° | 59.4° |
| H16 | C1 | C6 | H19 | 160.2° | 60.5° |
| H17 | C1 | C6 | H18 | 76.7° | 179.4° |
| H17 | C1 | C6 | H19 | 41.2° | 59.5° |
| H18 | C6 | C5 | H20 | 75.6° | 59.8° |
| H18 | C6 | C5 | H21 | 43.3° | 179.9° |
| H19 | C6 | C5 | H20 | 42.4° | 60.1° |
| H19 | C6 | C5 | H21 | 161.2° | 60.0° |
| H20 | C5 | C4 | H22 | 49.7° | 60.2° |
| H21 | C5 | C4 | H22 | 168.5° | 180.0° |
