Q6F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | S03 | doub | 1.42Å | 1.41Å | |
| O05 | S03 | doub | 1.42Å | 1.41Å | |
| C15 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| S03 | C20 | sing | 1.81Å | 1.75Å | |
| S03 | N08 | sing | 1.66Å | 1.68Å | |
| C22 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| O04 | C13 | doub | 1.22Å | 1.02Å | |
| CL2 | C23 | sing | 1.74Å | 1.73Å | |
| C19 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.56Å | |
| C13 | N07 | sing | 1.35Å | 1.44Å | |
| C10 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N08 | sing | 1.39Å | 1.45Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C09 | sing | 1.51Å | 1.55Å | |
| C12 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N07 | C09 | sing | 1.47Å | 1.48Å | |
| C18 | CL1 | sing | 1.74Å | 1.77Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N07 | H13 | sing | 0.97Å | 1.00Å | |
| N08 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | S03 | O05 | 114.3° | 121.0° |
| O06 | S03 | C20 | 108.1° | 110.5° |
| O06 | S03 | N08 | 108.8° | 104.3° |
| O05 | S03 | C20 | 108.7° | 110.6° |
| O05 | S03 | N08 | 109.8° | 104.3° |
| C17 | C15 | C10 | 122.0° | 119.9° |
| C15 | C17 | C11 | 122.2° | 120.1° |
| C17 | C15 | H1 | 119.0° | 120.0° |
| C15 | C17 | H2 | 118.9° | 119.9° |
| C15 | C10 | C13 | 125.3° | 120.1° |
| C15 | C10 | C14 | 114.8° | 119.8° |
| C10 | C15 | H1 | 119.0° | 120.0° |
| C17 | C11 | N08 | 124.2° | 120.0° |
| C17 | C11 | C16 | 114.5° | 120.1° |
| C11 | C17 | H2 | 118.9° | 120.0° |
| C20 | S03 | N08 | 107.0° | 104.5° |
| S03 | C20 | H3 | 109.5° | 109.4° |
| S03 | C20 | H4 | 109.5° | 109.5° |
| S03 | C20 | H5 | 109.5° | 109.5° |
| S03 | N08 | C11 | 125.4° | 120.0° |
| S03 | N08 | H14 | 105.3° | 120.0° |
| C19 | C22 | C23 | 119.7° | 120.0° |
| C22 | C19 | C12 | 122.8° | 120.0° |
| C19 | C22 | H7 | 120.1° | 120.0° |
| C22 | C19 | H12 | 118.6° | 120.0° |
| C22 | C23 | CL2 | 119.7° | 120.0° |
| C22 | C23 | C21 | 121.1° | 120.0° |
| C23 | C22 | H7 | 120.1° | 120.0° |
| O04 | C13 | C10 | 121.8° | 120.0° |
| O04 | C13 | N07 | 120.9° | 120.0° |
| CL2 | C23 | C21 | 119.2° | 120.0° |
| C19 | C12 | C09 | 122.6° | 120.0° |
| C19 | C12 | C18 | 114.3° | 120.0° |
| C12 | C19 | H12 | 118.6° | 119.9° |
| C23 | C21 | C18 | 118.0° | 119.9° |
| C23 | C21 | H6 | 121.0° | 120.0° |
| C10 | C13 | N07 | 117.3° | 120.0° |
| C13 | C10 | C14 | 119.7° | 120.1° |
| C13 | N07 | C09 | 125.8° | 120.0° |
| C13 | N07 | H13 | 117.1° | 120.1° |
| C10 | C14 | C16 | 123.5° | 119.9° |
| C10 | C14 | H10 | 118.2° | 120.0° |
| N08 | C11 | C16 | 121.3° | 119.9° |
| C11 | N08 | H14 | 105.3° | 120.0° |
| C11 | C16 | C14 | 122.9° | 120.1° |
| C11 | C16 | H11 | 118.5° | 120.0° |
| C09 | C12 | C18 | 122.8° | 120.0° |
| C12 | C09 | N07 | 109.1° | 109.5° |
| C12 | C09 | H8 | 109.6° | 109.5° |
| C12 | C09 | H9 | 109.6° | 109.5° |
| C12 | C18 | C21 | 124.0° | 120.0° |
| C12 | C18 | CL1 | 119.3° | 120.0° |
| C21 | C18 | CL1 | 116.7° | 120.0° |
| C18 | C21 | H6 | 121.0° | 120.1° |
| C16 | C14 | H10 | 118.2° | 120.1° |
| C14 | C16 | H11 | 118.5° | 120.0° |
| N07 | C09 | H8 | 109.5° | 109.4° |
| N07 | C09 | H9 | 109.6° | 109.4° |
| C09 | N07 | H13 | 117.1° | 119.9° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.4° | 109.4° |
| H8 | C09 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | S03 | O05 | C20 | 120.8° | 131.5° |
| O06 | S03 | O05 | N08 | 122.5° | 116.7° |
| O06 | S03 | C20 | N08 | 117.0° | 111.6° |
| O06 | S03 | N08 | C11 | 54.2° | 52.5° |
| O06 | S03 | C20 | H3 | 180.0° | 168.4° |
| O06 | S03 | C20 | H4 | 60.0° | 48.4° |
| O06 | S03 | C20 | H5 | 60.0° | 71.6° |
| O06 | S03 | N08 | H14 | 176.4° | 127.5° |
| O05 | S03 | C20 | N08 | 118.5° | 111.6° |
| O05 | S03 | N08 | C11 | 71.4° | 179.7° |
| O05 | S03 | C20 | H3 | 55.4° | 54.8° |
| O05 | S03 | C20 | H4 | 64.6° | 174.9° |
| O05 | S03 | C20 | H5 | 175.5° | 65.1° |
| O05 | S03 | N08 | H14 | 50.7° | 0.3° |
| C17 | C15 | C10 | H1 | 180.0° | 180.0° |
| C15 | C17 | C11 | H2 | 180.0° | 180.0° |
| C17 | C15 | C10 | C13 | 177.8° | 179.7° |
| C17 | C15 | C10 | C14 | 2.4° | 0.0° |
| C15 | C17 | C11 | N08 | 179.4° | 180.0° |
| C15 | C17 | C11 | C16 | 0.9° | 0.0° |
| C10 | C15 | C17 | C11 | 0.9° | 0.0° |
| C15 | C10 | C13 | O04 | 0.3° | 179.8° |
| C15 | C10 | C13 | C14 | 175.2° | 179.7° |
| C15 | C10 | C13 | N07 | 179.3° | 0.3° |
| C15 | C10 | C14 | C16 | 2.1° | 0.0° |
| C10 | C15 | C17 | H2 | 179.1° | 180.0° |
| C15 | C10 | C14 | H10 | 177.9° | 179.7° |
| C17 | C11 | N08 | S03 | 26.8° | 104.8° |
| C17 | C11 | N08 | C16 | 179.7° | 180.0° |
| C17 | C11 | C16 | C14 | 1.2° | 0.1° |
| C11 | C17 | C15 | H1 | 179.1° | 180.0° |
| C17 | C11 | C16 | H11 | 178.8° | 180.0° |
| C17 | C11 | N08 | H14 | 95.3° | 75.2° |
| C20 | S03 | N08 | C11 | 170.8° | 63.6° |
| S03 | C20 | H3 | H4 | 120.0° | 120.0° |
| S03 | C20 | H3 | H5 | 120.0° | 120.0° |
| S03 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | S03 | N08 | H14 | 67.1° | 116.4° |
| S03 | N08 | C11 | H14 | 122.1° | 180.0° |
| S03 | N08 | C11 | C16 | 152.9° | 75.2° |
| N08 | S03 | C20 | H3 | 63.0° | 56.8° |
| N08 | S03 | C20 | H4 | 177.0° | 63.2° |
| N08 | S03 | C20 | H5 | 57.0° | 176.8° |
| C19 | C22 | C23 | H7 | 180.0° | 179.7° |
| C19 | C22 | C23 | CL2 | 179.9° | 180.0° |
| C22 | C19 | C12 | H12 | 180.0° | 179.8° |
| C19 | C22 | C23 | C21 | 0.5° | 0.0° |
| C22 | C19 | C12 | C09 | 176.8° | 180.0° |
| C22 | C19 | C12 | C18 | 3.0° | 0.5° |
| C22 | C23 | CL2 | C21 | 179.7° | 180.0° |
| C23 | C22 | C19 | C12 | 1.5° | 0.2° |
| C22 | C23 | C21 | C18 | 0.7° | 0.0° |
| C22 | C23 | C21 | H6 | 179.3° | 179.7° |
| C23 | C22 | C19 | H12 | 178.4° | 180.0° |
| O04 | C13 | C10 | N07 | 179.0° | 179.9° |
| O04 | C13 | C10 | C14 | 174.9° | 0.0° |
| O04 | C13 | N07 | C09 | 5.0° | 0.1° |
| O04 | C13 | N07 | H13 | 175.0° | 180.0° |
| CL2 | C23 | C21 | C18 | 179.6° | 180.0° |
| CL2 | C23 | C21 | H6 | 0.4° | 0.3° |
| CL2 | C23 | C22 | H7 | 0.1° | 0.2° |
| C19 | C12 | C09 | C18 | 173.3° | 179.6° |
| C19 | C12 | C18 | C21 | 2.8° | 0.5° |
| C19 | C12 | C09 | N07 | 106.1° | 99.6° |
| C19 | C12 | C18 | CL1 | 178.8° | 179.5° |
| C12 | C19 | C22 | H7 | 178.5° | 180.0° |
| C19 | C12 | C09 | H8 | 134.0° | 20.4° |
| C19 | C12 | C09 | H9 | 13.8° | 140.5° |
| C23 | C21 | C18 | C12 | 1.0° | 0.3° |
| C23 | C21 | C18 | H6 | 180.0° | 179.7° |
| C23 | C21 | C18 | CL1 | 179.4° | 179.7° |
| C21 | C23 | C22 | H7 | 179.5° | 179.7° |
| C13 | C10 | C14 | C16 | 177.8° | 179.7° |
| C10 | C13 | N07 | C09 | 174.0° | 180.0° |
| C13 | C10 | C15 | H1 | 2.2° | 0.3° |
| C13 | C10 | C14 | H10 | 2.2° | 0.0° |
| C10 | C13 | N07 | H13 | 6.0° | 0.0° |
| N07 | C13 | C10 | C14 | 4.1° | 180.0° |
| C13 | N07 | C09 | C12 | 86.3° | 180.0° |
| C13 | N07 | C09 | H13 | 180.0° | 180.0° |
| C13 | N07 | C09 | H8 | 153.7° | 60.0° |
| C13 | N07 | C09 | H9 | 33.6° | 60.0° |
| C10 | C14 | C16 | C11 | 0.4° | 0.0° |
| C10 | C14 | C16 | H10 | 180.0° | 179.7° |
| C14 | C10 | C15 | H1 | 177.7° | 180.0° |
| C10 | C14 | C16 | H11 | 179.6° | 180.0° |
| N08 | C11 | C16 | C14 | 179.1° | 180.0° |
| N08 | C11 | C17 | H2 | 0.6° | 0.0° |
| N08 | C11 | C16 | H11 | 0.9° | 0.0° |
| C11 | C16 | C14 | H11 | 180.0° | 180.0° |
| C16 | C11 | C17 | H2 | 179.1° | 180.0° |
| C11 | C16 | C14 | H10 | 179.7° | 179.7° |
| C16 | C11 | N08 | H14 | 85.0° | 104.8° |
| C09 | C12 | C18 | C21 | 176.6° | 180.0° |
| C12 | C09 | N07 | H8 | 119.9° | 120.0° |
| C12 | C09 | N07 | H9 | 119.9° | 120.0° |
| C09 | C12 | C18 | CL1 | 5.0° | 0.0° |
| C12 | C09 | H8 | H9 | 120.2° | 120.1° |
| C09 | C12 | C19 | H12 | 3.2° | 0.2° |
| C12 | C09 | N07 | H13 | 93.7° | 0.0° |
| C12 | C18 | C21 | CL1 | 178.4° | 180.0° |
| C18 | C12 | C09 | N07 | 67.2° | 80.0° |
| C12 | C18 | C21 | H6 | 179.0° | 179.9° |
| C18 | C12 | C09 | H8 | 52.7° | 160.0° |
| C18 | C12 | C09 | H9 | 172.9° | 40.0° |
| C18 | C12 | C19 | H12 | 177.0° | 179.7° |
| N07 | C09 | H8 | H9 | 120.2° | 119.9° |
| CL1 | C18 | C21 | H6 | 0.6° | 0.1° |
| H1 | C15 | C17 | H2 | 0.9° | 0.0° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H7 | C22 | C19 | H12 | 1.5° | 0.2° |
| H8 | C09 | N07 | H13 | 26.3° | 120.0° |
| H9 | C09 | N07 | H13 | 146.4° | 120.0° |
| H10 | C14 | C16 | H11 | 0.4° | 0.3° |
