4R3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.22Å | 1.29Å | |
| O3 | C3 | sing | 1.36Å | 1.35Å | |
| C8 | O1 | sing | 1.35Å | 1.22Å | |
| C8 | C2 | sing | 1.47Å | 1.50Å | |
| C3 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| N1 | C7 | doub | 1.29Å | 1.29Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.37Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | |
| O4 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.46Å | 1.49Å | |
| C10 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| N3 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| CL2 | C11 | sing | 1.74Å | 1.71Å | |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C12 | CL1 | sing | 1.74Å | 1.72Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | O1 | 122.7° | 120.0° |
| O2 | C8 | C2 | 118.9° | 120.0° |
| O3 | C3 | C2 | 120.2° | 119.9° |
| O3 | C3 | C4 | 118.9° | 119.8° |
| C3 | O3 | H5 | 109.5° | 114.0° |
| O1 | C8 | C2 | 118.0° | 120.0° |
| C8 | O1 | H4 | 109.5° | 117.0° |
| C8 | C2 | C3 | 120.3° | 120.2° |
| C8 | C2 | C1 | 119.6° | 120.2° |
| C2 | C3 | C4 | 120.9° | 120.2° |
| C3 | C2 | C1 | 120.1° | 119.6° |
| C3 | C4 | C5 | 118.0° | 120.6° |
| C3 | C4 | H2 | 121.0° | 119.7° |
| C2 | C1 | C6 | 118.8° | 120.2° |
| C2 | C1 | H3 | 120.6° | 120.0° |
| C4 | C5 | C6 | 120.8° | 118.8° |
| C4 | C5 | N1 | 123.9° | 128.4° |
| C5 | C4 | H2 | 121.0° | 119.7° |
| C1 | C6 | C5 | 121.4° | 120.6° |
| C1 | C6 | S1 | 128.7° | 131.0° |
| C6 | C1 | H3 | 120.6° | 119.8° |
| C6 | C5 | N1 | 115.3° | 112.8° |
| C5 | C6 | S1 | 109.9° | 108.4° |
| C5 | N1 | C7 | 109.4° | 118.0° |
| C6 | S1 | C7 | 87.2° | 90.4° |
| N1 | C7 | S1 | 118.1° | 110.4° |
| N1 | C7 | N2 | 120.0° | 124.8° |
| S1 | C7 | N2 | 122.0° | 124.8° |
| C7 | N2 | C9 | 124.2° | 120.0° |
| C7 | N2 | H6 | 117.9° | 120.0° |
| N2 | C9 | O4 | 121.8° | 120.0° |
| N2 | C9 | C10 | 116.6° | 120.0° |
| C9 | N2 | H6 | 117.9° | 120.0° |
| O4 | C9 | C10 | 121.5° | 120.0° |
| C9 | C10 | N3 | 119.2° | 126.3° |
| C9 | C10 | C11 | 134.1° | 126.2° |
| N3 | C10 | C11 | 106.7° | 107.5° |
| C10 | N3 | C13 | 110.5° | 108.7° |
| C10 | N3 | H1 | 124.7° | 125.7° |
| C10 | C11 | CL2 | 128.7° | 126.5° |
| C10 | C11 | C12 | 107.8° | 107.0° |
| N3 | C13 | C12 | 106.7° | 108.9° |
| N3 | C13 | C14 | 121.6° | 125.6° |
| C13 | N3 | H1 | 124.8° | 125.6° |
| CL2 | C11 | C12 | 123.5° | 126.5° |
| C11 | C12 | C13 | 108.2° | 107.9° |
| C11 | C12 | CL1 | 126.2° | 126.0° |
| C12 | C13 | C14 | 131.7° | 125.5° |
| C13 | C12 | CL1 | 125.6° | 126.0° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.4° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.4° | 109.4° |
| H8 | C14 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | O1 | C2 | 172.2° | 179.9° |
| O2 | C8 | C2 | C3 | 9.9° | 0.1° |
| O2 | C8 | C2 | C1 | 170.7° | 180.0° |
| O2 | C8 | O1 | H4 | 0.0° | 0.1° |
| O3 | C3 | C2 | C8 | 1.3° | 0.0° |
| O3 | C3 | C2 | C4 | 178.3° | 180.0° |
| O3 | C3 | C2 | C1 | 178.1° | 180.0° |
| O3 | C3 | C4 | C5 | 176.8° | 180.0° |
| O3 | C3 | C4 | H2 | 3.2° | 0.0° |
| O1 | C8 | C2 | C3 | 177.5° | 180.0° |
| O1 | C8 | C2 | C1 | 1.9° | 0.0° |
| C8 | C2 | C3 | C1 | 179.4° | 180.0° |
| C8 | C2 | C3 | C4 | 179.6° | 180.0° |
| C8 | C2 | C1 | C6 | 179.7° | 180.0° |
| C8 | C2 | C1 | H3 | 0.3° | 0.0° |
| C2 | C8 | O1 | H4 | 172.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C2 | C3 | C4 | H2 | 178.5° | 180.0° |
| C3 | C2 | C1 | H3 | 179.7° | 180.0° |
| C2 | C3 | O3 | H5 | 5.6° | 89.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.8° | 0.0° |
| C3 | C4 | C5 | N1 | 179.6° | 180.0° |
| C4 | C3 | O3 | H5 | 176.0° | 90.1° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.0° |
| C2 | C1 | C6 | S1 | 179.3° | 180.0° |
| C4 | C5 | C6 | C1 | 3.0° | 0.0° |
| C4 | C5 | C6 | N1 | 177.0° | 180.0° |
| C4 | C5 | C6 | S1 | 178.9° | 180.0° |
| C4 | C5 | N1 | C7 | 179.4° | 180.0° |
| C1 | C6 | C5 | S1 | 178.1° | 180.0° |
| C1 | C6 | C5 | N1 | 180.0° | 180.0° |
| C1 | C6 | S1 | C7 | 177.7° | 180.0° |
| C6 | C5 | N1 | C7 | 3.7° | 0.0° |
| C5 | C6 | S1 | C7 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 177.2° | 180.0° |
| C5 | C6 | C1 | H3 | 178.3° | 180.0° |
| N1 | C5 | C6 | S1 | 1.9° | 0.0° |
| C5 | N1 | C7 | S1 | 4.0° | 0.0° |
| C5 | N1 | C7 | N2 | 177.1° | 180.0° |
| N1 | C5 | C4 | H2 | 0.4° | 0.0° |
| C6 | S1 | C7 | N1 | 2.5° | 0.0° |
| C6 | S1 | C7 | N2 | 178.5° | 180.0° |
| S1 | C6 | C1 | H3 | 0.7° | 0.0° |
| N1 | C7 | S1 | N2 | 178.9° | 179.9° |
| N1 | C7 | N2 | C9 | 174.7° | 0.1° |
| N1 | C7 | N2 | H6 | 5.3° | 179.9° |
| S1 | C7 | N2 | C9 | 4.2° | 180.0° |
| S1 | C7 | N2 | H6 | 175.8° | 0.0° |
| C7 | N2 | C9 | H6 | 180.0° | 180.0° |
| C7 | N2 | C9 | O4 | 12.8° | 0.0° |
| C7 | N2 | C9 | C10 | 164.5° | 180.0° |
| N2 | C9 | O4 | C10 | 177.2° | 180.0° |
| N2 | C9 | C10 | N3 | 173.5° | 0.1° |
| N2 | C9 | C10 | C11 | 8.8° | 180.0° |
| O4 | C9 | C10 | N3 | 9.1° | 180.0° |
| O4 | C9 | C10 | C11 | 168.6° | 0.1° |
| O4 | C9 | N2 | H6 | 167.1° | 180.0° |
| C9 | C10 | N3 | C11 | 178.3° | 179.9° |
| C9 | C10 | N3 | C13 | 176.9° | 180.0° |
| C9 | C10 | C11 | CL2 | 2.8° | 0.1° |
| C9 | C10 | C11 | C12 | 176.6° | 179.8° |
| C9 | C10 | N3 | H1 | 3.1° | 0.2° |
| C10 | C9 | N2 | H6 | 15.5° | 0.0° |
| C10 | N3 | C13 | H1 | 180.0° | 179.8° |
| N3 | C10 | C11 | CL2 | 179.3° | 180.0° |
| N3 | C10 | C11 | C12 | 1.3° | 0.2° |
| C10 | N3 | C13 | C12 | 0.8° | 0.1° |
| C10 | N3 | C13 | C14 | 178.8° | 179.8° |
| C11 | C10 | N3 | C13 | 1.3° | 0.1° |
| C10 | C11 | CL2 | C12 | 179.3° | 179.7° |
| C10 | C11 | C12 | C13 | 0.9° | 0.3° |
| C10 | C11 | C12 | CL1 | 179.7° | 180.0° |
| C11 | C10 | N3 | H1 | 178.7° | 179.7° |
| N3 | C13 | C12 | C11 | 0.1° | 0.3° |
| N3 | C13 | C12 | C14 | 179.5° | 179.9° |
| N3 | C13 | C12 | CL1 | 178.9° | 180.0° |
| N3 | C13 | C14 | H7 | 89.8° | 90.0° |
| N3 | C13 | C14 | H8 | 150.2° | 149.9° |
| N3 | C13 | C14 | H9 | 30.2° | 29.9° |
| CL2 | C11 | C12 | C13 | 179.7° | 179.9° |
| CL2 | C11 | C12 | CL1 | 0.9° | 0.2° |
| C11 | C12 | C13 | CL1 | 178.9° | 179.7° |
| C11 | C12 | C13 | C14 | 179.5° | 179.6° |
| C12 | C13 | N3 | H1 | 179.2° | 179.9° |
| C12 | C13 | C14 | H7 | 89.7° | 90.1° |
| C12 | C13 | C14 | H8 | 30.4° | 29.9° |
| C12 | C13 | C14 | H9 | 150.3° | 149.9° |
| C14 | C13 | C12 | CL1 | 1.6° | 0.1° |
| C14 | C13 | N3 | H1 | 1.3° | 0.1° |
| C13 | C14 | H7 | H8 | 120.0° | 120.1° |
| C13 | C14 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
