4QR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | C16 | doub | 1.21Å | 1.24Å | |
| C14 | C16 | sing | 1.48Å | 1.52Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | O5 | sing | 1.35Å | 1.26Å | |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | O3 | sing | 1.43Å | 1.41Å | |
| CL1 | C19 | sing | 1.74Å | 1.71Å | |
| CL2 | C20 | sing | 1.74Å | 1.70Å | |
| O3 | C4 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C7 | doub | 1.29Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.37Å | |
| N2 | C17 | sing | 1.35Å | 1.34Å | |
| C18 | C17 | sing | 1.46Å | 1.47Å | |
| C18 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.49Å | |
| C21 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C17 | O6 | doub | 1.22Å | 1.23Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.47Å | 1.51Å | |
| C6 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C8 | doub | 1.22Å | 1.27Å | |
| C8 | O1 | sing | 1.35Å | 1.27Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.3° | 120.2° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C12 | C13 | H2 | 119.5° | 120.1° |
| C13 | C12 | H13 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.3° |
| C12 | C11 | H12 | 120.3° | 119.9° |
| C11 | C12 | H13 | 119.8° | 119.9° |
| C13 | C14 | C16 | 120.9° | 120.2° |
| C13 | C14 | C15 | 118.5° | 119.7° |
| C14 | C13 | H2 | 119.6° | 120.1° |
| C11 | C10 | C15 | 119.7° | 120.2° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| C10 | C11 | H12 | 120.3° | 119.9° |
| O4 | C16 | C14 | 117.8° | 120.0° |
| O4 | C16 | O5 | 123.8° | 120.0° |
| C16 | C14 | C15 | 120.4° | 120.1° |
| C14 | C16 | O5 | 118.1° | 120.0° |
| C14 | C15 | C10 | 120.9° | 119.8° |
| C14 | C15 | H3 | 119.5° | 120.1° |
| C16 | O5 | H14 | 109.5° | 117.0° |
| C15 | C10 | C9 | 119.8° | 119.9° |
| C10 | C15 | H3 | 119.6° | 120.1° |
| C10 | C9 | O3 | 108.9° | 109.5° |
| C10 | C9 | H10 | 109.6° | 109.4° |
| C10 | C9 | H11 | 109.6° | 109.4° |
| C9 | O3 | C4 | 120.9° | 117.0° |
| O3 | C9 | H10 | 109.6° | 109.5° |
| O3 | C9 | H11 | 109.6° | 109.5° |
| CL1 | C19 | C20 | 123.9° | 126.4° |
| CL1 | C19 | C18 | 128.5° | 126.5° |
| CL2 | C20 | C19 | 126.4° | 126.1° |
| CL2 | C20 | C21 | 125.0° | 126.1° |
| O3 | C4 | C3 | 118.2° | 119.7° |
| O3 | C4 | C5 | 121.4° | 119.6° |
| C20 | C19 | C18 | 107.6° | 107.1° |
| C19 | C20 | C21 | 108.5° | 107.9° |
| C19 | C18 | C17 | 135.7° | 126.3° |
| C19 | C18 | N3 | 105.9° | 107.5° |
| C20 | C21 | C22 | 128.9° | 125.5° |
| C20 | C21 | N3 | 107.9° | 108.9° |
| C3 | C4 | C5 | 120.3° | 120.7° |
| C4 | C3 | C2 | 120.9° | 120.5° |
| C4 | C3 | H8 | 119.6° | 119.7° |
| C4 | C5 | N1 | 126.2° | 128.6° |
| C4 | C5 | C6 | 118.6° | 118.6° |
| C5 | N1 | C7 | 109.5° | 118.0° |
| N1 | C5 | C6 | 115.2° | 112.8° |
| N1 | C7 | N2 | 120.1° | 124.8° |
| N1 | C7 | S1 | 117.9° | 110.3° |
| C3 | C2 | C1 | 119.7° | 119.7° |
| C3 | C2 | C8 | 120.9° | 120.1° |
| C2 | C3 | H8 | 119.5° | 119.7° |
| C5 | C6 | S1 | 110.3° | 108.4° |
| C5 | C6 | C1 | 121.4° | 120.5° |
| C7 | N2 | C17 | 124.0° | 120.0° |
| N2 | C7 | S1 | 122.0° | 124.9° |
| C7 | N2 | H15 | 118.0° | 120.0° |
| N2 | C17 | C18 | 116.9° | 120.0° |
| N2 | C17 | O6 | 122.3° | 120.0° |
| C17 | N2 | H15 | 118.0° | 120.0° |
| C17 | C18 | N3 | 118.3° | 126.2° |
| C18 | C17 | O6 | 120.8° | 120.0° |
| C18 | N3 | C21 | 110.0° | 108.6° |
| C18 | N3 | H1 | 125.0° | 125.7° |
| C22 | C21 | N3 | 123.2° | 125.5° |
| C21 | C22 | H4 | 109.5° | 109.5° |
| C21 | C22 | H5 | 109.5° | 109.5° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| C21 | N3 | H1 | 124.9° | 125.7° |
| C7 | S1 | C6 | 87.2° | 90.4° |
| C1 | C2 | C8 | 119.4° | 120.2° |
| C2 | C1 | C6 | 119.1° | 120.0° |
| C2 | C1 | H7 | 120.4° | 120.0° |
| C2 | C8 | O2 | 117.8° | 120.0° |
| C2 | C8 | O1 | 117.0° | 120.0° |
| S1 | C6 | C1 | 128.4° | 131.1° |
| C6 | C1 | H7 | 120.4° | 120.0° |
| O2 | C8 | O1 | 125.1° | 120.0° |
| C8 | O1 | H9 | 109.5° | 117.0° |
| H4 | C22 | H5 | 109.5° | 109.4° |
| H4 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 2.1° | 0.0° |
| C12 | C13 | C14 | C16 | 176.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.5° |
| C13 | C12 | C11 | H12 | 177.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.3° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 3.9° | 0.1° |
| C12 | C11 | C10 | C9 | 178.6° | 179.7° |
| C11 | C12 | C13 | H2 | 179.4° | 179.7° |
| C13 | C14 | C16 | O4 | 11.3° | 180.0° |
| C13 | C14 | C16 | C15 | 175.9° | 179.6° |
| C13 | C14 | C16 | O5 | 163.6° | 0.0° |
| C13 | C14 | C15 | C10 | 2.7° | 0.5° |
| C13 | C14 | C15 | H3 | 177.3° | 179.4° |
| C14 | C13 | C12 | H13 | 179.4° | 179.9° |
| C11 | C10 | C15 | C14 | 4.3° | 0.3° |
| C11 | C10 | C15 | C9 | 174.7° | 179.6° |
| C11 | C10 | C9 | O3 | 134.6° | 89.7° |
| C11 | C10 | C15 | H3 | 175.8° | 179.6° |
| C11 | C10 | C9 | H10 | 14.7° | 30.3° |
| C11 | C10 | C9 | H11 | 105.4° | 150.3° |
| C10 | C11 | C12 | H13 | 177.9° | 179.7° |
| O4 | C16 | C14 | O5 | 174.9° | 180.0° |
| O4 | C16 | C14 | C15 | 172.8° | 0.5° |
| O4 | C16 | O5 | H14 | 0.0° | 0.0° |
| C16 | C14 | C15 | C10 | 178.7° | 180.0° |
| C16 | C14 | C13 | H2 | 3.1° | 0.0° |
| C16 | C14 | C15 | H3 | 1.3° | 0.1° |
| C14 | C16 | O5 | H14 | 174.6° | 179.9° |
| C15 | C14 | C16 | O5 | 12.3° | 179.5° |
| C14 | C15 | C10 | H3 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 179.0° | 179.9° |
| C15 | C14 | C13 | H2 | 179.1° | 179.5° |
| C15 | C10 | C9 | O3 | 50.7° | 90.0° |
| C15 | C10 | C9 | H10 | 170.6° | 150.0° |
| C15 | C10 | C9 | H11 | 69.2° | 30.0° |
| C15 | C10 | C11 | H12 | 176.1° | 180.0° |
| C10 | C9 | O3 | H10 | 119.9° | 120.0° |
| C10 | C9 | O3 | H11 | 119.9° | 120.0° |
| C10 | C9 | O3 | C4 | 170.9° | 180.0° |
| C9 | C10 | C15 | H3 | 1.1° | 0.0° |
| C10 | C9 | H10 | H11 | 120.3° | 119.9° |
| C9 | C10 | C11 | H12 | 1.4° | 0.4° |
| C9 | O3 | C4 | C3 | 124.0° | 0.0° |
| C9 | O3 | C4 | C5 | 60.5° | 180.0° |
| O3 | C9 | H10 | H11 | 120.2° | 120.0° |
| CL1 | C19 | C20 | CL2 | 1.9° | 0.3° |
| CL1 | C19 | C20 | C18 | 179.9° | 179.9° |
| CL1 | C19 | C20 | C21 | 179.6° | 180.0° |
| CL1 | C19 | C18 | C17 | 3.2° | 0.2° |
| CL1 | C19 | C18 | N3 | 179.8° | 179.8° |
| CL2 | C20 | C19 | C21 | 177.7° | 179.8° |
| CL2 | C20 | C19 | C18 | 178.0° | 179.8° |
| CL2 | C20 | C21 | C22 | 1.3° | 0.1° |
| CL2 | C20 | C21 | N3 | 178.1° | 180.0° |
| O3 | C4 | C3 | C5 | 175.5° | 180.0° |
| O3 | C4 | C5 | N1 | 6.1° | 0.0° |
| O3 | C4 | C3 | C2 | 175.2° | 180.0° |
| O3 | C4 | C5 | C6 | 177.0° | 180.0° |
| O3 | C4 | C3 | H8 | 4.8° | 0.0° |
| C4 | O3 | C9 | H10 | 69.2° | 60.0° |
| C4 | O3 | C9 | H11 | 50.9° | 60.0° |
| C20 | C19 | C18 | C17 | 176.6° | 179.9° |
| C20 | C19 | C18 | N3 | 0.1° | 0.1° |
| C19 | C20 | C21 | C22 | 179.0° | 179.8° |
| C19 | C20 | C21 | N3 | 0.4° | 0.2° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C19 | C18 | C17 | N2 | 16.4° | 180.0° |
| C19 | C18 | C17 | N3 | 176.2° | 180.0° |
| C19 | C18 | N3 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | O6 | 163.9° | 0.0° |
| C19 | C18 | N3 | H1 | 179.9° | 180.0° |
| C20 | C21 | N3 | C18 | 0.3° | 0.3° |
| C20 | C21 | C22 | N3 | 179.3° | 180.0° |
| C20 | C21 | N3 | H1 | 179.7° | 180.0° |
| C20 | C21 | C22 | H4 | 90.4° | 90.0° |
| C20 | C21 | C22 | H5 | 149.6° | 150.1° |
| C20 | C21 | C22 | H6 | 29.7° | 30.1° |
| C3 | C4 | C5 | N1 | 178.5° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C4 | C3 | C2 | C8 | 178.7° | 180.0° |
| C4 | C5 | N1 | C6 | 176.9° | 179.9° |
| C4 | C5 | N1 | C7 | 177.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | S1 | 178.1° | 180.0° |
| C4 | C5 | C6 | C1 | 2.2° | 0.0° |
| C5 | C4 | C3 | H8 | 179.7° | 180.0° |
| C5 | N1 | C7 | N2 | 178.0° | 180.0° |
| C5 | N1 | C7 | S1 | 0.1° | 0.1° |
| N1 | C5 | C6 | S1 | 0.9° | 0.0° |
| N1 | C5 | C6 | C1 | 179.4° | 179.9° |
| C7 | N1 | C5 | C6 | 0.7° | 0.1° |
| N1 | C7 | N2 | S1 | 178.1° | 179.9° |
| N1 | C7 | N2 | C17 | 176.3° | 180.0° |
| N1 | C7 | S1 | C6 | 0.3° | 0.1° |
| N1 | C7 | N2 | H15 | 3.7° | 0.0° |
| C3 | C2 | C1 | C8 | 177.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.0° |
| C3 | C2 | C8 | O2 | 3.3° | 0.0° |
| C3 | C2 | C8 | O1 | 173.7° | 180.0° |
| C3 | C2 | C1 | H7 | 178.9° | 179.9° |
| C5 | C6 | S1 | C7 | 0.7° | 0.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C5 | C6 | S1 | C1 | 179.6° | 179.9° |
| C5 | C6 | C1 | H7 | 179.1° | 180.0° |
| C7 | N2 | C17 | H15 | 180.0° | 180.0° |
| C7 | N2 | C17 | C18 | 156.4° | 180.0° |
| C7 | N2 | C17 | O6 | 23.9° | 0.0° |
| N2 | C7 | S1 | C6 | 178.4° | 180.0° |
| N2 | C17 | C18 | O6 | 179.7° | 180.0° |
| N2 | C17 | C18 | N3 | 167.4° | 0.0° |
| C17 | N2 | C7 | S1 | 5.7° | 0.1° |
| C17 | C18 | N3 | C21 | 177.1° | 179.7° |
| C17 | C18 | N3 | H1 | 2.9° | 0.0° |
| C18 | C17 | N2 | H15 | 23.6° | 0.0° |
| C18 | N3 | C21 | C22 | 179.1° | 179.8° |
| C18 | N3 | C21 | H1 | 180.0° | 179.7° |
| N3 | C18 | C17 | O6 | 12.3° | 180.0° |
| C22 | C21 | N3 | H1 | 0.9° | 0.0° |
| C21 | C22 | H4 | H5 | 120.0° | 120.0° |
| C21 | C22 | H4 | H6 | 120.0° | 120.0° |
| C21 | C22 | H5 | H6 | 120.0° | 120.0° |
| N3 | C21 | C22 | H4 | 90.3° | 90.0° |
| N3 | C21 | C22 | H5 | 29.7° | 30.0° |
| N3 | C21 | C22 | H6 | 149.7° | 150.0° |
| C7 | S1 | C6 | C1 | 179.7° | 180.0° |
| S1 | C7 | N2 | H15 | 174.3° | 180.0° |
| O6 | C17 | N2 | H15 | 156.1° | 180.0° |
| C2 | C1 | C6 | S1 | 179.5° | 180.0° |
| C2 | C1 | C6 | H7 | 180.0° | 179.9° |
| C1 | C2 | C8 | O2 | 179.7° | 180.0° |
| C1 | C2 | C8 | O1 | 3.3° | 0.0° |
| C1 | C2 | C3 | H8 | 178.3° | 180.0° |
| C8 | C2 | C1 | C6 | 178.1° | 180.0° |
| C2 | C8 | O2 | O1 | 176.7° | 180.0° |
| C8 | C2 | C1 | H7 | 1.9° | 0.1° |
| C8 | C2 | C3 | H8 | 1.3° | 0.0° |
| C2 | C8 | O1 | H9 | 176.7° | 180.0° |
| S1 | C6 | C1 | H7 | 0.5° | 0.1° |
| O2 | C8 | O1 | H9 | 0.0° | 0.0° |
| H2 | C13 | C12 | H13 | 0.6° | 0.1° |
| H4 | C22 | H5 | H6 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 2.1° | 0.4° |
