6QK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O16 | sing | 1.43Å | 1.41Å | |
| C21 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.77Å | |
| C07 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.77Å | |
| N18 | C09 | doub | 1.32Å | 1.32Å | Aromatic |
| N18 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.74Å | |
| C03 | C04 | sing | 1.47Å | 1.51Å | |
| O16 | C15 | sing | 1.36Å | 1.41Å | |
| C09 | N10 | sing | 1.33Å | 1.32Å | Aromatic |
| O06 | C04 | doub | 1.21Å | 1.26Å | |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | O05 | sing | 1.35Å | 1.26Å | |
| N10 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.40Å | |
| O12 | C13 | sing | 1.43Å | 1.41Å | |
| O05 | H1 | sing | 0.97Å | 0.95Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.1° | 120.4° |
| C20 | C19 | C07 | 119.7° | 120.1° |
| C20 | C19 | H9 | 120.1° | 120.0° |
| C19 | C20 | H10 | 119.9° | 119.8° |
| C20 | C21 | C02 | 120.0° | 120.4° |
| C21 | C20 | H10 | 120.0° | 119.8° |
| C20 | C21 | H11 | 120.0° | 119.8° |
| C19 | C07 | S08 | 120.4° | 120.2° |
| C19 | C07 | C03 | 120.3° | 119.6° |
| C07 | C19 | H9 | 120.1° | 119.9° |
| C17 | O16 | C15 | 113.8° | 117.0° |
| O16 | C17 | H6 | 109.5° | 109.5° |
| O16 | C17 | H7 | 109.5° | 109.5° |
| O16 | C17 | H8 | 109.5° | 109.5° |
| C21 | C02 | C03 | 119.9° | 119.8° |
| C21 | C02 | CL01 | 120.2° | 120.1° |
| C02 | C21 | H11 | 120.0° | 119.8° |
| S08 | C07 | C03 | 119.3° | 120.2° |
| C07 | S08 | C09 | 108.6° | 100.0° |
| C07 | C03 | C02 | 120.0° | 119.6° |
| C07 | C03 | C04 | 119.5° | 120.2° |
| S08 | C09 | N18 | 118.3° | 119.2° |
| S08 | C09 | N10 | 117.7° | 119.1° |
| C09 | N18 | C15 | 119.3° | 120.8° |
| N18 | C09 | N10 | 124.0° | 121.7° |
| N18 | C15 | O16 | 120.0° | 120.4° |
| N18 | C15 | C14 | 119.3° | 119.1° |
| C03 | C02 | CL01 | 119.9° | 120.1° |
| C02 | C03 | C04 | 120.5° | 120.2° |
| C03 | C04 | O06 | 120.3° | 120.0° |
| C03 | C04 | O05 | 119.5° | 120.0° |
| O16 | C15 | C14 | 120.7° | 120.5° |
| C09 | N10 | C11 | 120.9° | 120.7° |
| O06 | C04 | O05 | 120.2° | 120.1° |
| C15 | C14 | C11 | 118.8° | 118.5° |
| C15 | C14 | H5 | 120.6° | 120.7° |
| C04 | O05 | H1 | 109.5° | 116.9° |
| N10 | C11 | C14 | 117.7° | 119.2° |
| N10 | C11 | O12 | 120.4° | 120.4° |
| C14 | C11 | O12 | 121.9° | 120.4° |
| C11 | C14 | H5 | 120.6° | 120.9° |
| C11 | O12 | C13 | 113.9° | 117.0° |
| O12 | C13 | H2 | 109.5° | 109.4° |
| O12 | C13 | H3 | 109.5° | 109.5° |
| O12 | C13 | H4 | 109.4° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H4 | 109.4° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H10 | 180.0° | 179.8° |
| C20 | C19 | C07 | H9 | 180.0° | 180.0° |
| C19 | C20 | C21 | C02 | 0.1° | 0.5° |
| C20 | C19 | C07 | S08 | 179.9° | 180.0° |
| C20 | C19 | C07 | C03 | 0.1° | 0.1° |
| C19 | C20 | C21 | H11 | 179.9° | 180.0° |
| C21 | C20 | C19 | C07 | 0.1° | 0.2° |
| C20 | C21 | C02 | H11 | 180.0° | 179.5° |
| C20 | C21 | C02 | C03 | 0.0° | 0.5° |
| C20 | C21 | C02 | CL01 | 179.9° | 179.7° |
| C21 | C20 | C19 | H9 | 179.8° | 179.7° |
| C19 | C07 | S08 | C03 | 179.8° | 179.9° |
| C19 | C07 | S08 | C09 | 70.4° | 103.3° |
| C19 | C07 | C03 | C02 | 0.0° | 0.1° |
| C19 | C07 | C03 | C04 | 179.6° | 180.0° |
| C07 | C19 | C20 | H10 | 179.9° | 180.0° |
| C17 | O16 | C15 | N18 | 22.0° | 0.0° |
| C17 | O16 | C15 | C14 | 158.5° | 180.0° |
| O16 | C17 | H6 | H7 | 120.0° | 120.0° |
| O16 | C17 | H6 | H8 | 120.0° | 120.0° |
| O16 | C17 | H7 | H8 | 120.0° | 120.1° |
| C21 | C02 | C03 | C07 | 0.0° | 0.2° |
| C21 | C02 | C03 | CL01 | 179.9° | 179.8° |
| C21 | C02 | C03 | C04 | 179.7° | 179.7° |
| C02 | C21 | C20 | H10 | 179.9° | 179.7° |
| C07 | S08 | C09 | N18 | 147.7° | 5.3° |
| S08 | C07 | C03 | C02 | 179.9° | 180.0° |
| S08 | C07 | C03 | C04 | 0.2° | 0.1° |
| C07 | S08 | C09 | N10 | 32.6° | 174.8° |
| S08 | C07 | C19 | H9 | 0.0° | 0.0° |
| C03 | C07 | S08 | C09 | 109.5° | 76.7° |
| C07 | C03 | C02 | C04 | 179.7° | 179.9° |
| C07 | C03 | C02 | CL01 | 179.9° | 180.0° |
| C07 | C03 | C04 | O06 | 81.4° | 89.9° |
| C07 | C03 | C04 | O05 | 98.6° | 90.1° |
| C03 | C07 | C19 | H9 | 179.9° | 180.0° |
| S08 | C09 | N18 | N10 | 179.7° | 180.0° |
| S08 | C09 | N18 | C15 | 179.9° | 179.7° |
| S08 | C09 | N10 | C11 | 179.9° | 180.0° |
| C09 | N18 | C15 | O16 | 179.9° | 179.7° |
| C09 | N18 | C15 | C14 | 0.4° | 0.3° |
| N18 | C09 | N10 | C11 | 0.4° | 0.0° |
| N18 | C15 | O16 | C14 | 179.5° | 179.9° |
| C15 | N18 | C09 | N10 | 0.4° | 0.3° |
| N18 | C15 | C14 | C11 | 0.3° | 0.0° |
| N18 | C15 | C14 | H5 | 179.7° | 180.0° |
| C02 | C03 | C04 | O06 | 99.0° | 90.0° |
| C02 | C03 | C04 | O05 | 81.1° | 90.0° |
| C03 | C02 | C21 | H11 | 180.0° | 180.0° |
| CL01 | C02 | C03 | C04 | 0.4° | 0.1° |
| CL01 | C02 | C21 | H11 | 0.1° | 0.2° |
| C03 | C04 | O06 | O05 | 179.9° | 180.0° |
| C03 | C04 | O05 | H1 | 180.0° | 179.9° |
| O16 | C15 | C14 | C11 | 179.8° | 179.9° |
| O16 | C15 | C14 | H5 | 0.2° | 0.1° |
| C15 | O16 | C17 | H6 | 180.0° | 60.0° |
| C15 | O16 | C17 | H7 | 60.0° | 180.0° |
| C15 | O16 | C17 | H8 | 60.0° | 60.0° |
| C09 | N10 | C11 | C14 | 0.3° | 0.3° |
| C09 | N10 | C11 | O12 | 179.9° | 180.0° |
| O06 | C04 | O05 | H1 | 0.0° | 0.1° |
| C15 | C14 | C11 | N10 | 0.3° | 0.3° |
| C15 | C14 | C11 | H5 | 180.0° | 180.0° |
| C15 | C14 | C11 | O12 | 179.9° | 180.0° |
| N10 | C11 | C14 | O12 | 179.6° | 179.7° |
| N10 | C11 | O12 | C13 | 163.9° | 0.1° |
| N10 | C11 | C14 | H5 | 179.8° | 179.7° |
| C14 | C11 | O12 | C13 | 16.5° | 179.8° |
| C11 | O12 | C13 | H2 | 180.0° | 60.0° |
| C11 | O12 | C13 | H3 | 60.0° | 180.0° |
| C11 | O12 | C13 | H4 | 60.0° | 59.9° |
| O12 | C11 | C14 | H5 | 0.1° | 0.0° |
| O12 | C13 | H2 | H3 | 120.0° | 120.0° |
| O12 | C13 | H2 | H4 | 120.0° | 120.0° |
| O12 | C13 | H3 | H4 | 120.0° | 120.1° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H6 | C17 | H7 | H8 | 120.0° | 119.9° |
| H9 | C19 | C20 | H10 | 0.2° | 0.0° |
| H10 | C20 | C21 | H11 | 0.1° | 0.2° |
