FIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | C2 | doub | 1.39Å | 1.47Å | Aromatic |
| C14 | C4 | sing | 1.48Å | 1.50Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.48Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.47Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C1 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | O1 | sing | 1.36Å | 1.46Å | |
| C1 | C2 | sing | 1.38Å | 1.48Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.49Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.49Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.45Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.76Å | |
| C8 | C9 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.65Å | |
| N1 | C10 | sing | 1.46Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | P1 | sing | 1.82Å | 1.74Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| P1 | O4 | sing | 1.61Å | 1.51Å | |
| P1 | O5 | doub | 1.48Å | 1.49Å | |
| P1 | O6 | sing | 1.61Å | 1.42Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C2 | 119.4° | 119.9° |
| C15 | C14 | C4 | 120.1° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C2 | C14 | C4 | 120.5° | 120.1° |
| C14 | C2 | C1 | 120.3° | 119.9° |
| C14 | C2 | H2 | 119.9° | 120.1° |
| C14 | C4 | C5 | 120.8° | 120.1° |
| C14 | C4 | C9 | 119.9° | 120.2° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C1 | 119.7° | 120.1° |
| C16 | C17 | O1 | 121.3° | 120.0° |
| C1 | C17 | O1 | 118.9° | 119.9° |
| C17 | C1 | C2 | 120.5° | 120.1° |
| C17 | C1 | H1 | 119.8° | 120.0° |
| C17 | O1 | C3 | 121.9° | 106.8° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| O1 | C3 | H31 | 109.5° | 109.5° |
| O1 | C3 | H32 | 109.5° | 109.5° |
| O1 | C3 | H33 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| C5 | C4 | C9 | 119.3° | 119.7° |
| C4 | C5 | C6 | 119.8° | 119.8° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C4 | C9 | C8 | 120.5° | 119.9° |
| C4 | C9 | H9 | 119.7° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.3° |
| C6 | C7 | S1 | 119.9° | 119.9° |
| C8 | C7 | S1 | 119.9° | 119.8° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C7 | S1 | O2 | 105.7° | 105.8° |
| C7 | S1 | O3 | 105.0° | 105.8° |
| C7 | S1 | N1 | 115.2° | 107.4° |
| C9 | C8 | H8 | 119.9° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| O2 | S1 | O3 | 115.5° | 125.4° |
| O2 | S1 | N1 | 107.2° | 105.7° |
| O3 | S1 | N1 | 108.4° | 105.7° |
| S1 | N1 | C10 | 123.5° | 120.0° |
| S1 | N1 | HN1 | 105.0° | 120.0° |
| C10 | N1 | HN1 | 105.0° | 120.0° |
| N1 | C10 | C11 | 108.4° | 109.5° |
| N1 | C10 | P1 | 106.5° | 109.5° |
| N1 | C10 | H10 | 112.7° | 109.5° |
| C11 | C10 | P1 | 111.3° | 109.5° |
| C11 | C10 | H10 | 108.1° | 109.4° |
| C10 | C11 | C12 | 113.7° | 109.4° |
| C10 | C11 | C13 | 116.3° | 109.5° |
| C10 | C11 | H11 | 100.4° | 109.5° |
| P1 | C10 | H10 | 109.9° | 109.5° |
| C10 | P1 | O4 | 111.1° | 109.5° |
| C10 | P1 | O5 | 110.4° | 109.5° |
| C10 | P1 | O6 | 106.5° | 109.5° |
| C12 | C11 | C13 | 106.2° | 109.5° |
| C12 | C11 | H11 | 111.6° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C13 | C11 | H11 | 108.7° | 109.5° |
| C11 | C13 | H131 | 109.4° | 109.5° |
| C11 | C13 | H132 | 109.5° | 109.5° |
| C11 | C13 | H133 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| O4 | P1 | O5 | 108.9° | 109.5° |
| O4 | P1 | O6 | 110.7° | 109.4° |
| P1 | O4 | HO4 | 109.5° | 106.8° |
| O5 | P1 | O6 | 109.2° | 109.5° |
| P1 | O6 | HO6 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C2 | C4 | 178.7° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.2° | 0.5° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C14 | C2 | C1 | 0.1° | 0.0° |
| C15 | C14 | C2 | H2 | 179.9° | 180.0° |
| C15 | C14 | C4 | C5 | 20.6° | 140.0° |
| C15 | C14 | C4 | C9 | 158.5° | 39.8° |
| C2 | C14 | C15 | C16 | 0.1° | 0.3° |
| C2 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C2 | C1 | C17 | 0.1° | 0.1° |
| C14 | C2 | C1 | H2 | 180.0° | 179.9° |
| C14 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C14 | C4 | C5 | 160.7° | 40.0° |
| C2 | C14 | C4 | C9 | 20.2° | 140.2° |
| C4 | C14 | C15 | C16 | 178.8° | 179.8° |
| C4 | C14 | C15 | H15 | 1.2° | 0.0° |
| C4 | C14 | C2 | C1 | 178.8° | 179.9° |
| C4 | C14 | C2 | H2 | 1.2° | 0.0° |
| C14 | C4 | C5 | C9 | 179.1° | 179.8° |
| C14 | C4 | C5 | C6 | 178.4° | 179.7° |
| C14 | C4 | C5 | H5 | 1.6° | 0.2° |
| C14 | C4 | C9 | C8 | 178.7° | 180.0° |
| C14 | C4 | C9 | H9 | 1.3° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.5° |
| C15 | C16 | C17 | C1 | 0.3° | 0.5° |
| C15 | C16 | C17 | O1 | 179.7° | 179.8° |
| H15 | C15 | C16 | C17 | 179.8° | 179.7° |
| H15 | C15 | C16 | H16 | 0.2° | 0.2° |
| C16 | C17 | C1 | O1 | 180.0° | 179.7° |
| C16 | C17 | C1 | C2 | 0.2° | 0.2° |
| C16 | C17 | C1 | H1 | 179.8° | 179.7° |
| C16 | C17 | O1 | C3 | 15.4° | 0.3° |
| H16 | C16 | C17 | C1 | 179.7° | 180.0° |
| H16 | C16 | C17 | O1 | 0.3° | 0.3° |
| C17 | C1 | C2 | H1 | 180.0° | 179.9° |
| C17 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C17 | O1 | C3 | 164.6° | 180.0° |
| O1 | C17 | C1 | C2 | 179.8° | 179.9° |
| O1 | C17 | C1 | H1 | 0.2° | 0.0° |
| C17 | O1 | C3 | H31 | 58.9° | 180.0° |
| C17 | O1 | C3 | H32 | 61.1° | 60.0° |
| C17 | O1 | C3 | H33 | 178.9° | 60.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| O1 | C3 | H31 | H32 | 120.0° | 120.0° |
| O1 | C3 | H31 | H33 | 120.0° | 120.0° |
| O1 | C3 | H32 | H33 | 120.0° | 120.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | C7 | 0.1° | 0.5° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C4 | C9 | C8 | 0.4° | 0.2° |
| C5 | C4 | C9 | H9 | 179.6° | 179.8° |
| C9 | C4 | C5 | C6 | 0.7° | 0.5° |
| C9 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C4 | C9 | C8 | H8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.8° | 0.3° |
| C5 | C6 | C7 | S1 | 179.1° | 179.8° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
| C6 | C7 | C8 | S1 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H8 | 178.9° | 180.0° |
| C6 | C7 | S1 | O2 | 154.4° | 157.4° |
| C6 | C7 | S1 | O3 | 31.9° | 22.5° |
| C6 | C7 | S1 | N1 | 87.3° | 90.0° |
| H6 | C6 | C7 | C8 | 179.2° | 180.0° |
| H6 | C6 | C7 | S1 | 0.9° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C8 | C7 | S1 | O2 | 25.4° | 22.6° |
| C8 | C7 | S1 | O3 | 148.0° | 157.4° |
| C8 | C7 | S1 | N1 | 92.8° | 90.0° |
| S1 | C7 | C8 | C9 | 178.8° | 180.0° |
| S1 | C7 | C8 | H8 | 1.2° | 0.0° |
| C7 | S1 | O2 | O3 | 115.6° | 123.2° |
| C7 | S1 | O2 | N1 | 123.4° | 113.7° |
| C7 | S1 | O3 | N1 | 123.7° | 113.7° |
| C7 | S1 | N1 | C10 | 78.2° | 65.0° |
| C7 | S1 | N1 | HN1 | 161.8° | 115.1° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| O2 | S1 | O3 | N1 | 120.3° | 123.1° |
| O2 | S1 | N1 | C10 | 39.1° | 177.6° |
| O2 | S1 | N1 | HN1 | 80.9° | 2.4° |
| O3 | S1 | N1 | C10 | 164.5° | 47.6° |
| O3 | S1 | N1 | HN1 | 44.5° | 132.4° |
| S1 | N1 | C10 | HN1 | 120.0° | 180.0° |
| S1 | N1 | C10 | C11 | 119.2° | 90.0° |
| S1 | N1 | C10 | P1 | 120.9° | 150.0° |
| S1 | N1 | C10 | H10 | 0.4° | 30.0° |
| N1 | C10 | C11 | P1 | 116.8° | 120.0° |
| N1 | C10 | C11 | H10 | 122.4° | 120.0° |
| N1 | C10 | P1 | H10 | 122.4° | 120.0° |
| N1 | C10 | C11 | C12 | 69.2° | 54.1° |
| N1 | C10 | C11 | C13 | 54.5° | 174.1° |
| N1 | C10 | C11 | H11 | 171.5° | 65.9° |
| N1 | C10 | P1 | O4 | 159.4° | 52.8° |
| N1 | C10 | P1 | O5 | 38.4° | 67.2° |
| N1 | C10 | P1 | O6 | 80.0° | 172.7° |
| HN1 | N1 | C10 | C11 | 0.8° | 90.0° |
| HN1 | N1 | C10 | P1 | 119.1° | 30.0° |
| HN1 | N1 | C10 | H10 | 120.3° | 150.1° |
| C11 | C10 | P1 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | C13 | 129.1° | 120.0° |
| C10 | C11 | C12 | H11 | 112.6° | 120.0° |
| C10 | C11 | C13 | H11 | 112.3° | 120.0° |
| C10 | C11 | C12 | H121 | 2.8° | 68.3° |
| C10 | C11 | C12 | H122 | 117.3° | 171.6° |
| C10 | C11 | C12 | H123 | 122.7° | 51.6° |
| C10 | C11 | C13 | H131 | 88.7° | 60.0° |
| C10 | C11 | C13 | H132 | 151.3° | 60.1° |
| C10 | C11 | C13 | H133 | 31.3° | 180.0° |
| C11 | C10 | P1 | O4 | 41.4° | 172.8° |
| C11 | C10 | P1 | O5 | 79.6° | 52.8° |
| C11 | C10 | P1 | O6 | 162.0° | 67.2° |
| P1 | C10 | C11 | C12 | 174.0° | 65.9° |
| P1 | C10 | C11 | C13 | 62.3° | 54.1° |
| P1 | C10 | C11 | H11 | 54.7° | 174.1° |
| C10 | P1 | O4 | O5 | 121.8° | 120.0° |
| C10 | P1 | O4 | O6 | 118.1° | 120.0° |
| C10 | P1 | O5 | O6 | 116.8° | 120.1° |
| C10 | P1 | O4 | HO4 | 64.8° | 60.0° |
| C10 | P1 | O6 | HO6 | 131.0° | 180.0° |
| H10 | C10 | C11 | C12 | 53.2° | 174.1° |
| H10 | C10 | C11 | C13 | 177.0° | 65.9° |
| H10 | C10 | C11 | H11 | 66.0° | 54.1° |
| H10 | C10 | P1 | O4 | 78.3° | 67.2° |
| H10 | C10 | P1 | O5 | 160.8° | 172.8° |
| H10 | C10 | P1 | O6 | 42.3° | 52.7° |
| C12 | C11 | C13 | H11 | 120.2° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C11 | C13 | H131 | 38.8° | 59.9° |
| C12 | C11 | C13 | H132 | 81.2° | 180.0° |
| C12 | C11 | C13 | H133 | 158.8° | 60.0° |
| C13 | C11 | C12 | H121 | 126.3° | 51.6° |
| C13 | C11 | C12 | H122 | 113.7° | 68.4° |
| C13 | C11 | C12 | H123 | 6.3° | 171.6° |
| C11 | C13 | H131 | H132 | 120.0° | 120.1° |
| C11 | C13 | H131 | H133 | 120.0° | 119.9° |
| C11 | C13 | H132 | H133 | 120.0° | 119.9° |
| H11 | C11 | C12 | H121 | 115.4° | 171.7° |
| H11 | C11 | C12 | H122 | 4.6° | 51.7° |
| H11 | C11 | C12 | H123 | 124.7° | 68.4° |
| H11 | C11 | C13 | H131 | 159.0° | 180.0° |
| H11 | C11 | C13 | H132 | 39.0° | 59.9° |
| H11 | C11 | C13 | H133 | 81.0° | 60.0° |
| H121 | C12 | H122 | H123 | 120.0° | 119.9° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| O4 | P1 | O5 | O6 | 121.0° | 120.0° |
| O4 | P1 | O6 | HO6 | 10.1° | 60.0° |
| O5 | P1 | O4 | HO4 | 57.0° | 180.0° |
| O5 | P1 | O6 | HO6 | 109.8° | 60.0° |
| O6 | P1 | O4 | HO4 | 177.1° | 60.0° |
