CIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.47Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.48Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
| C2 | S11 | sing | 1.76Å | 1.80Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C7 | O8 | sing | 1.35Å | 1.43Å | |
| O8 | C9 | sing | 1.45Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| S11 | OBA | doub | 1.42Å | 1.60Å | |
| S11 | OBB | doub | 1.42Å | 1.51Å | |
| S11 | N12 | sing | 1.66Å | 1.72Å | |
| N12 | C13 | sing | 1.35Å | 1.33Å | |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C13 | O13 | doub | 1.21Å | 1.24Å | |
| C13 | N14 | sing | 1.35Å | 1.32Å | |
| N14 | C2' | sing | 1.39Å | 1.31Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| N1' | C2' | sing | 1.32Å | 1.34Å | Aromatic |
| N1' | C6' | doub | 1.33Å | 1.35Å | Aromatic |
| C2' | N3' | doub | 1.32Å | 1.37Å | Aromatic |
| N3' | C4' | sing | 1.33Å | 1.40Å | Aromatic |
| C4' | CL4' | sing | 1.74Å | 1.76Å | |
| C4' | C5' | doub | 1.38Å | 1.45Å | Aromatic |
| C5' | C6' | sing | 1.39Å | 1.48Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | O7' | sing | 1.35Å | 1.37Å | |
| O7' | C8' | sing | 1.43Å | 1.39Å | |
| C8' | H8'1 | sing | 1.09Å | 1.11Å | |
| C8' | H8'2 | sing | 1.09Å | 1.12Å | |
| C8' | H8'3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.9° | 119.7° |
| C2 | C1 | C7 | 115.3° | 120.2° |
| C1 | C2 | C3 | 121.3° | 119.9° |
| C1 | C2 | S11 | 130.9° | 120.1° |
| C6 | C1 | C7 | 127.9° | 120.2° |
| C1 | C6 | C5 | 121.8° | 119.9° |
| C1 | C6 | H6 | 120.1° | 120.1° |
| C1 | C7 | O7 | 115.8° | 120.0° |
| C1 | C7 | O8 | 105.7° | 120.0° |
| C3 | C2 | S11 | 107.7° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.2° |
| C2 | C3 | H3 | 120.6° | 119.9° |
| C2 | S11 | OBA | 109.7° | 105.7° |
| C2 | S11 | OBB | 107.2° | 105.8° |
| C2 | S11 | N12 | 105.3° | 107.4° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.3° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C5 | C4 | H4 | 119.6° | 119.8° |
| C4 | C5 | C6 | 119.6° | 120.1° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | H6 | 118.2° | 120.0° |
| O7 | C7 | O8 | 113.8° | 119.9° |
| C7 | O8 | C9 | 114.0° | 120.0° |
| O8 | C9 | C10 | 109.8° | 109.4° |
| O8 | C9 | H91 | 112.2° | 109.5° |
| O8 | C9 | H92 | 112.1° | 109.4° |
| C10 | C9 | H91 | 112.1° | 109.5° |
| C10 | C9 | H92 | 112.1° | 109.5° |
| C9 | C10 | H101 | 109.8° | 109.4° |
| C9 | C10 | H102 | 112.1° | 109.5° |
| C9 | C10 | H103 | 112.1° | 109.5° |
| H91 | C9 | H92 | 98.3° | 109.5° |
| H101 | C10 | H102 | 112.1° | 109.5° |
| H101 | C10 | H103 | 112.1° | 109.5° |
| H102 | C10 | H103 | 98.4° | 109.5° |
| OBA | S11 | OBB | 125.5° | 125.4° |
| OBA | S11 | N12 | 108.6° | 105.8° |
| OBB | S11 | N12 | 98.3° | 105.8° |
| S11 | N12 | C13 | 124.1° | 120.0° |
| S11 | N12 | H12 | 107.1° | 120.0° |
| C13 | N12 | H12 | 107.0° | 120.1° |
| N12 | C13 | O13 | 120.5° | 120.1° |
| N12 | C13 | N14 | 118.5° | 119.9° |
| O13 | C13 | N14 | 120.9° | 120.0° |
| C13 | N14 | C2' | 141.5° | 120.0° |
| C13 | N14 | H14 | 110.1° | 120.0° |
| C2' | N14 | H14 | 108.4° | 120.0° |
| N14 | C2' | N1' | 113.4° | 119.2° |
| N14 | C2' | N3' | 122.5° | 119.2° |
| C2' | N1' | C6' | 120.3° | 120.7° |
| N1' | C2' | N3' | 124.1° | 121.7° |
| N1' | C6' | C5' | 121.8° | 119.1° |
| N1' | C6' | O7' | 120.2° | 120.4° |
| C2' | N3' | C4' | 118.1° | 120.9° |
| N3' | C4' | CL4' | 119.4° | 120.4° |
| N3' | C4' | C5' | 121.6° | 119.2° |
| CL4' | C4' | C5' | 119.1° | 120.4° |
| C4' | C5' | C6' | 114.1° | 118.5° |
| C4' | C5' | H5' | 122.2° | 120.8° |
| C6' | C5' | H5' | 123.6° | 120.7° |
| C5' | C6' | O7' | 118.0° | 120.5° |
| C6' | O7' | C8' | 145.7° | 106.8° |
| O7' | C8' | H8'1 | 145.7° | 109.5° |
| O7' | C8' | H8'2 | 100.1° | 109.5° |
| O7' | C8' | H8'3 | 100.1° | 109.4° |
| H8'1 | C8' | H8'2 | 100.1° | 109.5° |
| H8'1 | C8' | H8'3 | 100.1° | 109.5° |
| H8'2 | C8' | H8'3 | 107.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | S11 | 179.9° | 179.4° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.8° | 179.8° |
| C2 | C1 | C7 | O7 | 109.7° | 5.9° |
| C2 | C1 | C7 | O8 | 123.4° | 174.1° |
| C1 | C2 | S11 | OBA | 148.0° | 52.6° |
| C1 | C2 | S11 | OBB | 72.7° | 172.6° |
| C1 | C2 | S11 | N12 | 31.3° | 60.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.6° |
| C6 | C1 | C2 | S11 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C1 | C7 | O7 | 70.2° | 173.8° |
| C6 | C1 | C7 | O8 | 56.7° | 6.2° |
| C7 | C1 | C2 | C3 | 179.8° | 179.7° |
| C7 | C1 | C2 | S11 | 0.3° | 0.3° |
| C7 | C1 | C6 | C5 | 179.8° | 180.0° |
| C7 | C1 | C6 | H6 | 0.3° | 0.1° |
| C1 | C7 | O7 | O8 | 122.7° | 180.0° |
| C1 | C7 | O8 | C9 | 167.6° | 174.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C2 | S11 | OBA | 31.9° | 126.9° |
| C3 | C2 | S11 | OBB | 107.4° | 8.0° |
| C3 | C2 | S11 | N12 | 148.6° | 120.5° |
| S11 | C2 | C3 | C4 | 179.9° | 180.0° |
| S11 | C2 | C3 | H3 | 0.2° | 0.3° |
| C2 | S11 | OBA | OBB | 130.0° | 123.1° |
| C2 | S11 | OBA | N12 | 114.7° | 113.7° |
| C2 | S11 | OBB | N12 | 109.0° | 113.7° |
| C2 | S11 | N12 | C13 | 67.6° | 64.3° |
| C2 | S11 | N12 | H12 | 57.7° | 115.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| O7 | C7 | O8 | C9 | 64.3° | 5.2° |
| C7 | O8 | C9 | C10 | 179.3° | 175.2° |
| C7 | O8 | C9 | H91 | 54.1° | 64.8° |
| C7 | O8 | C9 | H92 | 55.4° | 55.2° |
| O8 | C9 | C10 | H91 | 125.3° | 120.0° |
| O8 | C9 | C10 | H92 | 125.3° | 119.9° |
| O8 | C9 | H91 | H92 | 118.0° | 120.0° |
| O8 | C9 | C10 | H101 | 180.0° | 175.0° |
| O8 | C9 | C10 | H102 | 54.8° | 65.0° |
| O8 | C9 | C10 | H103 | 54.8° | 55.1° |
| C10 | C9 | H91 | H92 | 117.9° | 120.0° |
| C9 | C10 | H101 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.0° |
| C9 | C10 | H102 | H103 | 118.1° | 120.1° |
| H91 | C9 | C10 | H101 | 54.7° | 65.0° |
| H91 | C9 | C10 | H102 | 179.9° | 55.0° |
| H91 | C9 | C10 | H103 | 70.5° | 175.1° |
| H92 | C9 | C10 | H101 | 54.7° | 55.1° |
| H92 | C9 | C10 | H102 | 70.5° | 175.0° |
| H92 | C9 | C10 | H103 | 179.9° | 64.9° |
| H101 | C10 | H102 | H103 | 118.0° | 120.0° |
| OBA | S11 | OBB | N12 | 120.0° | 123.2° |
| OBA | S11 | N12 | C13 | 49.9° | 176.9° |
| OBA | S11 | N12 | H12 | 175.2° | 3.1° |
| OBB | S11 | N12 | C13 | 178.1° | 48.3° |
| OBB | S11 | N12 | H12 | 52.8° | 131.7° |
| S11 | N12 | C13 | H12 | 125.3° | 180.0° |
| S11 | N12 | C13 | O13 | 0.1° | 5.3° |
| S11 | N12 | C13 | N14 | 179.4° | 174.6° |
| N12 | C13 | O13 | N14 | 179.2° | 180.0° |
| N12 | C13 | N14 | C2' | 178.3° | 173.7° |
| N12 | C13 | N14 | H14 | 1.7° | 6.3° |
| H12 | N12 | C13 | O13 | 125.2° | 174.6° |
| H12 | N12 | C13 | N14 | 54.1° | 5.4° |
| O13 | C13 | N14 | C2' | 0.9° | 6.3° |
| O13 | C13 | N14 | H14 | 179.1° | 173.6° |
| C13 | N14 | C2' | H14 | 180.0° | 180.0° |
| C13 | N14 | C2' | N1' | 0.3° | 174.3° |
| C13 | N14 | C2' | N3' | 179.7° | 5.9° |
| N14 | C2' | N1' | N3' | 180.0° | 179.8° |
| N14 | C2' | N1' | C6' | 179.8° | 179.7° |
| N14 | C2' | N3' | C4' | 179.7° | 180.0° |
| H14 | N14 | C2' | N1' | 179.7° | 5.7° |
| H14 | N14 | C2' | N3' | 0.2° | 174.1° |
| N1' | C2' | N3' | C4' | 0.2° | 0.2° |
| C2' | N1' | C6' | C5' | 0.2° | 0.6° |
| C2' | N1' | C6' | O7' | 179.9° | 179.7° |
| C6' | N1' | C2' | N3' | 0.2° | 0.6° |
| N1' | C6' | C5' | C4' | 0.1° | 0.3° |
| N1' | C6' | C5' | O7' | 179.8° | 179.7° |
| N1' | C6' | C5' | H5' | 179.9° | 179.7° |
| N1' | C6' | O7' | C8' | 179.6° | 0.3° |
| C2' | N3' | C4' | CL4' | 179.7° | 180.0° |
| C2' | N3' | C4' | C5' | 0.2° | 0.0° |
| N3' | C4' | CL4' | C5' | 179.9° | 180.0° |
| N3' | C4' | C5' | C6' | 0.1° | 0.0° |
| N3' | C4' | C5' | H5' | 179.9° | 180.0° |
| CL4' | C4' | C5' | C6' | 179.8° | 180.0° |
| CL4' | C4' | C5' | H5' | 0.2° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 180.0° |
| C4' | C5' | C6' | O7' | 179.9° | 180.0° |
| C5' | C6' | O7' | C8' | 0.2° | 179.9° |
| H5' | C5' | C6' | O7' | 0.1° | 0.0° |
| C6' | O7' | C8' | H8'1 | 180.0° | 180.0° |
| C6' | O7' | C8' | H8'2 | 54.7° | 59.9° |
| C6' | O7' | C8' | H8'3 | 54.7° | 60.0° |
| O7' | C8' | H8'1 | H8'2 | 125.2° | 120.0° |
| O7' | C8' | H8'1 | H8'3 | 125.3° | 119.9° |
| O7' | C8' | H8'2 | H8'3 | 103.9° | 119.9° |
| H8'1 | C8' | H8'2 | H8'3 | 103.9° | 120.1° |
