UAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.40Å | 1.56Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.56Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.54Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.51Å | Aromatic |
| C08 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| F17 | C14 | sing | 1.40Å | 1.35Å | |
| N07 | N06 | sing | 1.40Å | 1.38Å | Aromatic |
| F16 | C14 | sing | 1.40Å | 1.35Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | N06 | sing | 1.35Å | 1.42Å | Aromatic |
| C14 | F15 | sing | 1.40Å | 1.34Å | |
| N06 | C05 | sing | 1.46Å | 1.56Å | |
| C05 | C03 | sing | 1.51Å | 1.59Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | S04 | doub | 1.60Å | 1.58Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| C18 | N02 | sing | 1.40Å | 1.50Å | |
| N02 | C01 | sing | 1.47Å | 1.50Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N07 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 105.7° | 110.2° |
| C10 | C09 | C08 | 105.7° | 110.1° |
| C09 | C10 | H2 | 127.2° | 124.9° |
| C10 | C09 | H8 | 127.1° | 125.0° |
| C10 | C11 | C12 | 108.0° | 107.1° |
| C10 | C11 | H1 | 126.0° | 126.5° |
| C11 | C10 | H2 | 127.1° | 124.9° |
| C09 | C08 | C12 | 111.0° | 106.9° |
| C09 | C08 | N07 | 139.5° | 147.4° |
| C08 | C09 | H8 | 127.1° | 124.9° |
| C11 | C12 | C08 | 109.3° | 105.6° |
| C11 | C12 | C13 | 144.6° | 147.5° |
| C12 | C11 | H1 | 126.0° | 126.4° |
| C12 | C08 | N07 | 109.5° | 105.7° |
| C08 | C12 | C13 | 106.1° | 106.9° |
| C08 | N07 | N06 | 108.0° | 107.7° |
| C08 | N07 | H14 | 126.0° | 126.2° |
| C12 | C13 | C14 | 129.3° | 125.2° |
| C12 | C13 | N06 | 107.7° | 109.6° |
| F17 | C14 | F16 | 103.7° | 109.5° |
| F17 | C14 | C13 | 116.8° | 109.4° |
| F17 | C14 | F15 | 102.9° | 109.5° |
| N07 | N06 | C13 | 108.7° | 110.2° |
| N07 | N06 | C05 | 123.4° | 125.0° |
| N06 | N07 | H14 | 126.0° | 126.2° |
| F16 | C14 | C13 | 112.0° | 109.4° |
| F16 | C14 | F15 | 104.1° | 109.5° |
| C14 | C13 | N06 | 123.0° | 125.2° |
| C13 | C14 | F15 | 115.8° | 109.5° |
| C13 | N06 | C05 | 127.9° | 124.9° |
| N06 | C05 | C03 | 115.7° | 109.5° |
| N06 | C05 | H6 | 107.9° | 109.5° |
| N06 | C05 | H7 | 107.9° | 109.4° |
| C05 | C03 | S04 | 116.7° | 120.0° |
| C05 | C03 | N02 | 120.3° | 120.0° |
| C03 | C05 | H6 | 107.9° | 109.5° |
| C03 | C05 | H7 | 107.9° | 109.4° |
| C22 | C21 | C20 | 118.8° | 120.1° |
| C21 | C22 | C23 | 120.6° | 120.1° |
| C22 | C21 | H11 | 120.6° | 119.9° |
| C21 | C22 | H12 | 119.7° | 120.0° |
| C21 | C20 | C19 | 120.7° | 120.1° |
| C21 | C20 | H10 | 119.7° | 119.9° |
| C20 | C21 | H11 | 120.6° | 120.0° |
| C22 | C23 | C18 | 121.8° | 119.9° |
| C23 | C22 | H12 | 119.7° | 120.0° |
| C22 | C23 | H13 | 119.1° | 120.1° |
| C20 | C19 | C18 | 121.6° | 119.9° |
| C20 | C19 | H9 | 119.2° | 120.0° |
| C19 | C20 | H10 | 119.7° | 120.0° |
| C23 | C18 | C19 | 116.5° | 119.9° |
| C23 | C18 | N02 | 123.5° | 120.0° |
| C18 | C23 | H13 | 119.1° | 120.0° |
| C19 | C18 | N02 | 120.0° | 120.1° |
| C18 | C19 | H9 | 119.2° | 120.1° |
| S04 | C03 | N02 | 123.1° | 120.0° |
| C03 | N02 | C18 | 124.4° | 120.1° |
| C03 | N02 | C01 | 118.5° | 120.0° |
| C18 | N02 | C01 | 117.2° | 120.0° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H2 | 180.0° | 180.0° |
| C10 | C09 | C08 | H8 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 4.7° | 0.0° |
| C10 | C09 | C08 | C12 | 3.1° | 0.4° |
| C10 | C09 | C08 | N07 | 176.9° | 179.7° |
| C09 | C10 | C11 | H1 | 175.3° | 179.7° |
| C11 | C10 | C09 | C08 | 4.7° | 0.3° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C08 | 3.0° | 0.3° |
| C10 | C11 | C12 | C13 | 176.9° | 179.7° |
| C11 | C10 | C09 | H8 | 175.3° | 179.9° |
| C09 | C08 | C12 | C11 | 0.1° | 0.4° |
| C09 | C08 | C12 | N07 | 180.0° | 179.6° |
| C09 | C08 | C12 | C13 | 180.0° | 179.6° |
| C09 | C08 | N07 | N06 | 180.0° | 179.3° |
| C08 | C09 | C10 | H2 | 175.3° | 179.8° |
| C09 | C08 | N07 | H14 | 0.0° | 0.7° |
| C11 | C12 | C08 | C13 | 179.9° | 180.0° |
| C11 | C12 | C08 | N07 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | N06 | 179.9° | 180.0° |
| C12 | C11 | C10 | H2 | 175.3° | 180.0° |
| C12 | C08 | N07 | N06 | 0.1° | 0.0° |
| C08 | C12 | C13 | C14 | 179.9° | 180.0° |
| C08 | C12 | C13 | N06 | 0.0° | 0.0° |
| C08 | C12 | C11 | H1 | 177.1° | 180.0° |
| C12 | C08 | C09 | H8 | 176.9° | 179.9° |
| C12 | C08 | N07 | H14 | 179.9° | 180.0° |
| N07 | C08 | C12 | C13 | 0.0° | 0.0° |
| C08 | N07 | N06 | H14 | 180.0° | 180.0° |
| C08 | N07 | N06 | C13 | 0.1° | 0.0° |
| C08 | N07 | N06 | C05 | 179.9° | 180.0° |
| N07 | C08 | C09 | H8 | 3.2° | 0.6° |
| C12 | C13 | C14 | F17 | 115.8° | 120.0° |
| C12 | C13 | N06 | N07 | 0.1° | 0.0° |
| C12 | C13 | C14 | F16 | 3.6° | 120.0° |
| C12 | C13 | C14 | N06 | 180.0° | 180.0° |
| C12 | C13 | C14 | F15 | 122.7° | 0.0° |
| C12 | C13 | N06 | C05 | 179.9° | 180.0° |
| C13 | C12 | C11 | H1 | 3.1° | 0.0° |
| F17 | C14 | F16 | C13 | 126.8° | 120.0° |
| F17 | C14 | F16 | F15 | 107.4° | 120.1° |
| F17 | C14 | C13 | F15 | 121.4° | 120.0° |
| F17 | C14 | C13 | N06 | 64.2° | 60.0° |
| N07 | N06 | C13 | C14 | 179.8° | 180.0° |
| N07 | N06 | C13 | C05 | 179.8° | 179.9° |
| N07 | N06 | C05 | C03 | 108.7° | 90.0° |
| N07 | N06 | C05 | H6 | 130.4° | 150.0° |
| N07 | N06 | C05 | H7 | 12.2° | 29.9° |
| F16 | C14 | C13 | F15 | 119.2° | 120.0° |
| F16 | C14 | C13 | N06 | 176.4° | 60.0° |
| C14 | C13 | N06 | C05 | 0.1° | 0.0° |
| N06 | C13 | C14 | F15 | 57.2° | 180.0° |
| C13 | N06 | C05 | C03 | 71.0° | 90.1° |
| C13 | N06 | C05 | H6 | 49.9° | 30.0° |
| C13 | N06 | C05 | H7 | 168.1° | 150.0° |
| C13 | N06 | N07 | H14 | 179.9° | 180.0° |
| N06 | C05 | C03 | H6 | 120.9° | 120.1° |
| N06 | C05 | C03 | H7 | 120.9° | 119.9° |
| N06 | C05 | C03 | S04 | 30.9° | 0.1° |
| N06 | C05 | C03 | N02 | 148.9° | 180.0° |
| N06 | C05 | H6 | H7 | 117.2° | 120.0° |
| C05 | N06 | N07 | H14 | 0.1° | 0.0° |
| C05 | C03 | S04 | N02 | 179.9° | 179.9° |
| C05 | C03 | N02 | C18 | 10.9° | 174.9° |
| C05 | C03 | N02 | C01 | 169.3° | 5.1° |
| C03 | C05 | H6 | H7 | 117.2° | 119.9° |
| C22 | C21 | C20 | H11 | 180.0° | 179.7° |
| C21 | C22 | C23 | H12 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.6° |
| C22 | C21 | C20 | H10 | 179.9° | 180.0° |
| C21 | C22 | C23 | H13 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | H9 | 179.9° | 180.0° |
| C20 | C21 | C22 | H12 | 179.9° | 179.9° |
| C22 | C23 | C18 | H13 | 180.0° | 179.4° |
| C22 | C23 | C18 | C19 | 0.1° | 0.6° |
| C22 | C23 | C18 | N02 | 179.9° | 179.7° |
| C23 | C22 | C21 | H11 | 179.9° | 180.0° |
| C20 | C19 | C18 | C23 | 0.1° | 0.4° |
| C20 | C19 | C18 | H9 | 180.0° | 179.9° |
| C20 | C19 | C18 | N02 | 179.9° | 180.0° |
| C19 | C20 | C21 | H11 | 179.9° | 179.7° |
| C23 | C18 | C19 | N02 | 179.8° | 179.6° |
| C23 | C18 | N02 | C03 | 81.1° | 69.1° |
| C23 | C18 | N02 | C01 | 99.1° | 110.9° |
| C23 | C18 | C19 | H9 | 179.9° | 179.7° |
| C18 | C23 | C22 | H12 | 179.9° | 179.6° |
| C19 | C18 | N02 | C03 | 98.8° | 110.6° |
| C19 | C18 | N02 | C01 | 81.1° | 69.5° |
| C18 | C19 | C20 | H10 | 179.9° | 180.0° |
| C19 | C18 | C23 | H13 | 179.9° | 180.0° |
| S04 | C03 | N02 | C18 | 169.0° | 5.0° |
| S04 | C03 | N02 | C01 | 10.8° | 175.0° |
| S04 | C03 | C05 | H6 | 151.8° | 120.0° |
| S04 | C03 | C05 | H7 | 90.0° | 120.0° |
| C03 | N02 | C18 | C01 | 179.8° | 180.0° |
| C03 | N02 | C01 | H3 | 180.0° | 90.0° |
| C03 | N02 | C01 | H4 | 60.0° | 150.0° |
| C03 | N02 | C01 | H5 | 60.0° | 30.0° |
| N02 | C03 | C05 | H6 | 28.0° | 59.9° |
| N02 | C03 | C05 | H7 | 90.2° | 60.1° |
| C18 | N02 | C01 | H3 | 0.2° | 90.0° |
| C18 | N02 | C01 | H4 | 120.2° | 30.0° |
| C18 | N02 | C01 | H5 | 119.8° | 150.0° |
| N02 | C18 | C19 | H9 | 0.0° | 0.1° |
| N02 | C18 | C23 | H13 | 0.1° | 0.4° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| H1 | C11 | C10 | H2 | 4.7° | 0.3° |
| H2 | C10 | C09 | H8 | 4.7° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H9 | C19 | C20 | H10 | 0.1° | 0.1° |
| H10 | C20 | C21 | H11 | 0.1° | 0.4° |
| H11 | C21 | C22 | H12 | 0.1° | 0.2° |
| H12 | C22 | C23 | H13 | 0.1° | 0.2° |
