SSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N34 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.33Å | Aromatic |
| C3 | C10 | doub | 1.40Å | 1.33Å | Aromatic |
| C3 | N34 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | O35 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | doub | 1.39Å | 1.33Å | Aromatic |
| C11 | C17 | sing | 1.41Å | 1.33Å | |
| C11 | N34 | sing | 1.38Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.33Å | |
| C17 | C18 | sing | 1.48Å | 1.39Å | |
| C17 | O27 | doub | 1.22Å | 1.23Å | |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.41Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.47Å | 1.39Å | |
| C25 | N31 | sing | 1.38Å | 1.33Å | |
| C28 | O29 | sing | 1.35Å | 1.25Å | |
| C28 | O30 | doub | 1.22Å | 1.25Å | |
| O35 | C36 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å | |
| N31 | HN31 | sing | 0.97Å | 1.00Å | |
| N31 | HN3A | sing | 0.97Å | 1.00Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 118.2° | 120.3° |
| C1 | C2 | N34 | 117.1° | 120.7° |
| C2 | C1 | H1 | 120.9° | 119.9° |
| C1 | C2 | H2 | 121.5° | 119.6° |
| C1 | C5 | C4 | 120.7° | 119.5° |
| C5 | C1 | H1 | 120.9° | 119.8° |
| C1 | C5 | H5 | 119.7° | 120.2° |
| C2 | N34 | C3 | 124.6° | 120.2° |
| C2 | N34 | C11 | 126.9° | 131.6° |
| N34 | C2 | H2 | 121.4° | 119.7° |
| C4 | C3 | C10 | 133.7° | 132.0° |
| C4 | C3 | N34 | 118.3° | 119.8° |
| C3 | C4 | C5 | 121.1° | 119.4° |
| C3 | C4 | H4 | 119.4° | 120.3° |
| C10 | C3 | N34 | 107.9° | 108.2° |
| C3 | C10 | C12 | 107.2° | 107.7° |
| C3 | C10 | O35 | 129.6° | 126.2° |
| C3 | N34 | C11 | 108.6° | 108.2° |
| C5 | C4 | H4 | 119.4° | 120.3° |
| C4 | C5 | H5 | 119.7° | 120.2° |
| C12 | C10 | O35 | 122.6° | 126.2° |
| C10 | C12 | C11 | 109.1° | 107.7° |
| C10 | C12 | C13 | 120.7° | 126.1° |
| C10 | O35 | C36 | 115.4° | 117.0° |
| C12 | C11 | C17 | 123.5° | 125.9° |
| C12 | C11 | N34 | 107.1° | 108.3° |
| C11 | C12 | C13 | 123.2° | 126.2° |
| C17 | C11 | N34 | 121.3° | 125.9° |
| C11 | C17 | C18 | 117.3° | 120.0° |
| C11 | C17 | O27 | 121.3° | 120.0° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C18 | C17 | O27 | 121.4° | 120.0° |
| C17 | C18 | C19 | 119.0° | 119.9° |
| C17 | C18 | C20 | 121.2° | 120.0° |
| C19 | C18 | C20 | 119.8° | 120.1° |
| C18 | C19 | C21 | 120.2° | 120.3° |
| C18 | C19 | H19 | 119.9° | 119.8° |
| C18 | C20 | C23 | 120.3° | 119.7° |
| C18 | C20 | H20 | 119.9° | 120.1° |
| C19 | C21 | C25 | 119.7° | 120.3° |
| C21 | C19 | H19 | 119.9° | 119.9° |
| C19 | C21 | H21 | 120.1° | 119.9° |
| C20 | C23 | C25 | 119.5° | 119.8° |
| C20 | C23 | C28 | 119.5° | 120.1° |
| C23 | C20 | H20 | 119.8° | 120.2° |
| C21 | C25 | C23 | 120.5° | 119.9° |
| C21 | C25 | N31 | 121.1° | 120.1° |
| C25 | C21 | H21 | 120.2° | 119.8° |
| C25 | C23 | C28 | 120.7° | 120.1° |
| C23 | C25 | N31 | 116.6° | 120.1° |
| C23 | C28 | O29 | 120.3° | 120.0° |
| C23 | C28 | O30 | 119.9° | 120.0° |
| C25 | N31 | HN31 | 109.5° | 120.0° |
| C25 | N31 | HN3A | 109.5° | 120.0° |
| O29 | C28 | O30 | 119.8° | 120.0° |
| C28 | O29 | HO29 | 109.5° | 117.0° |
| O35 | C36 | H36 | 109.5° | 109.5° |
| O35 | C36 | H36A | 109.5° | 109.4° |
| O35 | C36 | H36B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| HN31 | N31 | HN3A | 109.5° | 120.0° |
| H36 | C36 | H36A | 109.5° | 109.5° |
| H36 | C36 | H36B | 109.4° | 109.5° |
| H36A | C36 | H36B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | C2 | N34 | H2 | 180.0° | 180.0° |
| C1 | C2 | N34 | C3 | 0.1° | 0.0° |
| C2 | C1 | C5 | C4 | 0.1° | 0.0° |
| C1 | C2 | N34 | C11 | 178.5° | 180.0° |
| C2 | C1 | C5 | H5 | 179.9° | 179.9° |
| C5 | C1 | C2 | N34 | 0.5° | 0.0° |
| C1 | C5 | C4 | C3 | 0.9° | 0.0° |
| C1 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C5 | C4 | H4 | 179.1° | 180.0° |
| C2 | N34 | C3 | C4 | 1.1° | 0.0° |
| C2 | N34 | C3 | C10 | 179.4° | 180.0° |
| C2 | N34 | C3 | C11 | 178.9° | 180.0° |
| C2 | N34 | C11 | C12 | 177.2° | 180.0° |
| C2 | N34 | C11 | C17 | 27.6° | 0.0° |
| N34 | C2 | C1 | H1 | 179.6° | 179.8° |
| C4 | C3 | C10 | N34 | 177.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C10 | C12 | 175.4° | 180.0° |
| C4 | C3 | C10 | O35 | 13.3° | 0.0° |
| C4 | C3 | N34 | C11 | 177.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C10 | C3 | C4 | C5 | 179.2° | 179.9° |
| C3 | C10 | C12 | O35 | 172.1° | 180.0° |
| C3 | C10 | C12 | C11 | 3.6° | 0.0° |
| C10 | C3 | N34 | C11 | 0.5° | 0.0° |
| C3 | C10 | C12 | C13 | 148.0° | 179.9° |
| C3 | C10 | O35 | C36 | 9.6° | 90.0° |
| C10 | C3 | C4 | H4 | 0.8° | 0.0° |
| N34 | C3 | C4 | C5 | 1.5° | 0.1° |
| N34 | C3 | C10 | C12 | 2.5° | 0.0° |
| N34 | C3 | C10 | O35 | 168.8° | 180.0° |
| C3 | N34 | C11 | C12 | 1.7° | 0.0° |
| C3 | N34 | C11 | C17 | 151.2° | 180.0° |
| C3 | N34 | C2 | H2 | 179.9° | 180.0° |
| N34 | C3 | C4 | H4 | 178.5° | 180.0° |
| C4 | C5 | C1 | H1 | 179.9° | 179.8° |
| C10 | C12 | C11 | C13 | 150.7° | 179.9° |
| C10 | C12 | C11 | C17 | 152.0° | 180.0° |
| C10 | C12 | C11 | N34 | 3.3° | 0.0° |
| C12 | C10 | O35 | C36 | 179.7° | 90.0° |
| C10 | C12 | C13 | H13 | 105.5° | 95.1° |
| C10 | C12 | C13 | H13A | 134.5° | 144.9° |
| C10 | C12 | C13 | H13B | 14.5° | 24.9° |
| O35 | C10 | C12 | C11 | 168.5° | 180.0° |
| O35 | C10 | C12 | C13 | 39.9° | 0.0° |
| C10 | O35 | C36 | H36 | 180.0° | 60.0° |
| C10 | O35 | C36 | H36A | 60.0° | 60.0° |
| C10 | O35 | C36 | H36B | 60.0° | 180.0° |
| C12 | C11 | C17 | N34 | 144.5° | 179.9° |
| C12 | C11 | C17 | C18 | 69.0° | 85.2° |
| C12 | C11 | C17 | O27 | 109.9° | 94.9° |
| C11 | C12 | C13 | H13 | 107.0° | 85.0° |
| C11 | C12 | C13 | H13A | 13.0° | 35.0° |
| C11 | C12 | C13 | H13B | 132.9° | 155.0° |
| C17 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C17 | C18 | O27 | 178.8° | 179.9° |
| C11 | C17 | C18 | C19 | 167.5° | 5.1° |
| C11 | C17 | C18 | C20 | 12.6° | 175.1° |
| N34 | C11 | C12 | C13 | 147.5° | 179.9° |
| N34 | C11 | C17 | C18 | 146.6° | 94.9° |
| N34 | C11 | C17 | O27 | 34.6° | 85.0° |
| C11 | N34 | C2 | H2 | 1.4° | 0.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.1° |
| C17 | C18 | C19 | C20 | 179.9° | 179.8° |
| C17 | C18 | C19 | C21 | 179.6° | 180.0° |
| C17 | C18 | C20 | C23 | 179.8° | 180.0° |
| C17 | C18 | C19 | H19 | 0.3° | 0.1° |
| C17 | C18 | C20 | H20 | 0.2° | 0.0° |
| O27 | C17 | C18 | C19 | 11.3° | 174.8° |
| O27 | C17 | C18 | C20 | 168.6° | 5.0° |
| C18 | C19 | C21 | H19 | 180.0° | 180.0° |
| C19 | C18 | C20 | C23 | 0.3° | 0.2° |
| C18 | C19 | C21 | C25 | 0.1° | 0.0° |
| C19 | C18 | C20 | H20 | 179.7° | 179.7° |
| C18 | C19 | C21 | H21 | 179.9° | 180.0° |
| C20 | C18 | C19 | C21 | 0.5° | 0.3° |
| C18 | C20 | C23 | H20 | 180.0° | 180.0° |
| C18 | C20 | C23 | C25 | 0.5° | 0.1° |
| C18 | C20 | C23 | C28 | 173.2° | 180.0° |
| C20 | C18 | C19 | H19 | 179.6° | 179.7° |
| C19 | C21 | C25 | H21 | 180.0° | 180.0° |
| C19 | C21 | C25 | C23 | 0.8° | 0.4° |
| C19 | C21 | C25 | N31 | 163.0° | 180.0° |
| C20 | C23 | C25 | C21 | 1.0° | 0.4° |
| C20 | C23 | C25 | C28 | 173.6° | 179.9° |
| C20 | C23 | C25 | N31 | 163.5° | 180.0° |
| C20 | C23 | C28 | O29 | 170.5° | 5.9° |
| C20 | C23 | C28 | O30 | 8.5° | 174.0° |
| C21 | C25 | C23 | N31 | 164.5° | 179.7° |
| C21 | C25 | C23 | C28 | 172.5° | 179.7° |
| C25 | C21 | C19 | H19 | 179.9° | 180.0° |
| C21 | C25 | N31 | HN31 | 180.0° | 5.7° |
| C21 | C25 | N31 | HN3A | 60.0° | 174.4° |
| C25 | C23 | C28 | O29 | 3.1° | 174.1° |
| C25 | C23 | C28 | O30 | 177.9° | 5.9° |
| C25 | C23 | C20 | H20 | 179.6° | 179.9° |
| C23 | C25 | C21 | H21 | 179.2° | 179.7° |
| C23 | C25 | N31 | HN31 | 15.5° | 174.0° |
| C23 | C25 | N31 | HN3A | 135.6° | 6.0° |
| C28 | C23 | C25 | N31 | 22.9° | 0.0° |
| C23 | C28 | O29 | O30 | 179.0° | 180.0° |
| C28 | C23 | C20 | H20 | 6.8° | 0.0° |
| C23 | C28 | O29 | HO29 | 179.0° | 180.0° |
| N31 | C25 | C21 | H21 | 17.0° | 0.0° |
| C25 | N31 | HN31 | HN3A | 120.0° | 179.9° |
| O30 | C28 | O29 | HO29 | 0.0° | 0.1° |
| O35 | C36 | H36 | H36A | 120.0° | 120.0° |
| O35 | C36 | H36 | H36B | 120.0° | 120.0° |
| O35 | C36 | H36A | H36B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.2° |
| H1 | C1 | C5 | H5 | 0.0° | 0.3° |
| H4 | C4 | C5 | H5 | 0.9° | 0.1° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H19 | C19 | C21 | H21 | 0.1° | 0.1° |
| H36 | C36 | H36A | H36B | 120.0° | 120.1° |
