LOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C6 | sing | 1.80Å | 1.69Å | |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.46Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | C21 | sing | 1.35Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N8 | C3 | sing | 1.46Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.70Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.50Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | N8 | doub | 1.26Å | 1.44Å | |
| O81 | C8 | doub | 1.21Å | 1.26Å | |
| C8 | O82 | sing | 1.35Å | 1.55Å | |
| C21 | C22 | sing | 1.51Å | 1.55Å | |
| C21 | O21 | doub | 1.21Å | 1.26Å | |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | N22 | sing | 1.47Å | 1.39Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 1.01Å | 1.00Å | |
| N22 | HN2A | sing | 1.01Å | 1.00Å | |
| C24 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.47Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.45Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| O82 | HO82 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C6 | C5 | 120.7° | 109.4° |
| CL | C6 | C7 | 122.7° | 109.4° |
| CL | C6 | H6 | 20.0° | 109.4° |
| O1 | C1 | C2 | 119.8° | 120.0° |
| O1 | C1 | H1 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 107.9° | 109.4° |
| C1 | C2 | N2 | 108.1° | 109.5° |
| C1 | C2 | H2 | 112.2° | 109.5° |
| C3 | C2 | N2 | 111.9° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | N8 | 110.9° | 109.3° |
| C2 | C3 | C4 | 107.7° | 109.3° |
| C2 | C3 | H3 | 112.2° | 109.2° |
| N2 | C2 | H2 | 108.3° | 109.5° |
| C2 | N2 | C21 | 122.6° | 120.0° |
| C2 | N2 | HN2 | 118.7° | 120.0° |
| C21 | N2 | HN2 | 118.7° | 120.0° |
| N2 | C21 | C22 | 119.1° | 120.0° |
| N2 | C21 | O21 | 121.5° | 120.0° |
| N8 | C3 | C4 | 115.8° | 110.5° |
| N8 | C3 | H3 | 103.4° | 109.2° |
| C3 | N8 | C7 | 125.6° | 125.2° |
| C4 | C3 | H3 | 106.8° | 109.3° |
| C3 | C4 | C5 | 112.4° | 108.4° |
| C3 | C4 | H4 | 108.5° | 109.7° |
| C3 | C4 | H4A | 108.5° | 109.6° |
| C5 | C4 | H4 | 108.5° | 109.7° |
| C5 | C4 | H4A | 108.5° | 109.7° |
| C4 | C5 | C6 | 111.5° | 108.2° |
| C4 | C5 | H5 | 108.8° | 109.7° |
| C4 | C5 | H5A | 108.8° | 109.7° |
| H4 | C4 | H4A | 110.4° | 109.7° |
| C6 | C5 | H5 | 108.8° | 109.7° |
| C6 | C5 | H5A | 108.8° | 109.8° |
| C5 | C6 | C7 | 116.6° | 109.9° |
| C5 | C6 | H6 | 139.7° | 109.4° |
| H5 | C5 | H5A | 110.1° | 109.6° |
| C7 | C6 | H6 | 103.4° | 109.3° |
| C6 | C7 | C8 | 124.0° | 117.8° |
| C6 | C7 | N8 | 116.1° | 124.5° |
| C8 | C7 | N8 | 119.9° | 117.8° |
| C7 | C8 | O81 | 114.5° | 120.0° |
| C7 | C8 | O82 | 120.4° | 120.0° |
| O81 | C8 | O82 | 125.1° | 120.0° |
| C8 | O82 | HO82 | 109.5° | 117.0° |
| C22 | C21 | O21 | 119.4° | 120.0° |
| C21 | C22 | C23 | 110.0° | 109.4° |
| C21 | C22 | N22 | 110.4° | 109.5° |
| C21 | C22 | H22 | 108.8° | 109.5° |
| C23 | C22 | N22 | 110.3° | 109.5° |
| C23 | C22 | H22 | 108.9° | 109.5° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C22 | C23 | C28 | 119.2° | 120.0° |
| N22 | C22 | H22 | 108.4° | 109.5° |
| C22 | N22 | HN22 | 109.5° | 110.9° |
| C22 | N22 | HN2A | 109.4° | 111.0° |
| HN22 | N22 | HN2A | 109.5° | 111.0° |
| C24 | C23 | C28 | 120.8° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C23 | C28 | C27 | 119.8° | 120.0° |
| C23 | C28 | H28 | 120.1° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.0° |
| C25 | C26 | H26 | 120.3° | 120.0° |
| C27 | C26 | H26 | 120.2° | 120.0° |
| C26 | C27 | C28 | 119.8° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| C27 | C28 | H28 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C6 | C5 | C4 | 152.3° | 167.8° |
| CL | C6 | C5 | C7 | 179.7° | 120.2° |
| CL | C6 | C5 | H6 | 8.2° | 119.8° |
| CL | C6 | C5 | H5 | 87.7° | 48.2° |
| CL | C6 | C5 | H5A | 32.3° | 72.4° |
| CL | C6 | C7 | H6 | 5.5° | 119.7° |
| CL | C6 | C7 | C8 | 0.3° | 43.6° |
| CL | C6 | C7 | N8 | 180.0° | 136.5° |
| O1 | C1 | C2 | H1 | 180.0° | 179.8° |
| O1 | C1 | C2 | C3 | 64.8° | 119.8° |
| O1 | C1 | C2 | N2 | 56.3° | 0.2° |
| O1 | C1 | C2 | H2 | 175.7° | 120.3° |
| C1 | C2 | C3 | N2 | 118.7° | 120.0° |
| C1 | C2 | C3 | H2 | 121.8° | 120.0° |
| C1 | C2 | N2 | H2 | 121.8° | 120.0° |
| C1 | C2 | N2 | C21 | 138.9° | 85.0° |
| C1 | C2 | N2 | HN2 | 41.1° | 95.0° |
| C1 | C2 | C3 | N8 | 58.4° | 173.9° |
| C1 | C2 | C3 | C4 | 173.9° | 65.0° |
| C1 | C2 | C3 | H3 | 56.7° | 54.5° |
| H1 | C1 | C2 | C3 | 115.2° | 60.0° |
| H1 | C1 | C2 | N2 | 123.7° | 180.0° |
| H1 | C1 | C2 | H2 | 4.3° | 60.0° |
| C3 | C2 | N2 | H2 | 119.5° | 120.0° |
| C3 | C2 | N2 | C21 | 102.5° | 155.0° |
| C3 | C2 | N2 | HN2 | 77.5° | 25.0° |
| C2 | C3 | N8 | C4 | 123.1° | 120.3° |
| C2 | C3 | N8 | H3 | 120.4° | 119.4° |
| C2 | C3 | C4 | H3 | 120.7° | 119.5° |
| C2 | C3 | C4 | C5 | 175.1° | 169.7° |
| C2 | C3 | C4 | H4 | 64.9° | 70.5° |
| C2 | C3 | C4 | H4A | 55.0° | 49.9° |
| C2 | C3 | N8 | C7 | 144.4° | 138.0° |
| C2 | N2 | C21 | HN2 | 180.0° | 180.0° |
| N2 | C2 | C3 | N8 | 60.3° | 54.0° |
| N2 | C2 | C3 | C4 | 67.3° | 175.0° |
| N2 | C2 | C3 | H3 | 175.4° | 65.5° |
| C2 | N2 | C21 | C22 | 156.1° | 180.0° |
| C2 | N2 | C21 | O21 | 22.7° | 0.0° |
| H2 | C2 | N2 | C21 | 17.0° | 35.0° |
| H2 | C2 | N2 | HN2 | 163.0° | 145.0° |
| H2 | C2 | C3 | N8 | 179.8° | 66.1° |
| H2 | C2 | C3 | C4 | 52.1° | 55.0° |
| H2 | C2 | C3 | H3 | 65.2° | 174.5° |
| N2 | C21 | C22 | O21 | 178.7° | 179.9° |
| N2 | C21 | C22 | C23 | 59.9° | 80.1° |
| N2 | C21 | C22 | N22 | 178.1° | 160.0° |
| N2 | C21 | C22 | H22 | 59.3° | 39.9° |
| HN2 | N2 | C21 | C22 | 23.9° | 0.1° |
| HN2 | N2 | C21 | O21 | 157.4° | 180.0° |
| N8 | C3 | C4 | H3 | 114.6° | 120.2° |
| N8 | C3 | C4 | C5 | 50.3° | 49.4° |
| N8 | C3 | C4 | H4 | 170.3° | 169.2° |
| N8 | C3 | C4 | H4A | 69.7° | 70.3° |
| C3 | N8 | C7 | C6 | 3.4° | 0.7° |
| C3 | N8 | C7 | C8 | 176.8° | 179.4° |
| C3 | C4 | C5 | H4 | 120.0° | 119.8° |
| C3 | C4 | C5 | H4A | 120.0° | 119.7° |
| C3 | C4 | H4 | H4A | 118.8° | 120.4° |
| C3 | C4 | C5 | C6 | 51.9° | 65.7° |
| C3 | C4 | C5 | H5 | 68.1° | 54.0° |
| C3 | C4 | C5 | H5A | 171.9° | 174.5° |
| C4 | C3 | N8 | C7 | 21.3° | 17.7° |
| H3 | C3 | C4 | C5 | 64.3° | 70.8° |
| H3 | C3 | C4 | H4 | 55.7° | 49.0° |
| H3 | C3 | C4 | H4A | 175.7° | 169.4° |
| H3 | C3 | N8 | C7 | 95.2° | 102.5° |
| C5 | C4 | H4 | H4A | 118.8° | 120.6° |
| C4 | C5 | C6 | H5 | 120.0° | 119.7° |
| C4 | C5 | C6 | H5A | 120.0° | 119.7° |
| C4 | C5 | H5 | H5A | 119.2° | 120.6° |
| C4 | C5 | C6 | C7 | 28.1° | 47.7° |
| C4 | C5 | C6 | H6 | 144.1° | 72.4° |
| H4 | C4 | C5 | C6 | 171.9° | 174.5° |
| H4 | C4 | C5 | H5 | 51.9° | 65.8° |
| H4 | C4 | C5 | H5A | 68.1° | 54.7° |
| H4A | C4 | C5 | C6 | 68.1° | 54.0° |
| H4A | C4 | C5 | H5 | 171.9° | 173.7° |
| H4A | C4 | C5 | H5A | 51.9° | 65.8° |
| C6 | C5 | H5 | H5A | 119.2° | 120.7° |
| C5 | C6 | C7 | H6 | 174.8° | 120.1° |
| C5 | C6 | C7 | C8 | 179.4° | 163.7° |
| C5 | C6 | C7 | N8 | 0.4° | 16.3° |
| H5 | C5 | C6 | C7 | 91.9° | 72.0° |
| H5 | C5 | C6 | H6 | 95.9° | 168.0° |
| H5A | C5 | C6 | C7 | 148.1° | 167.4° |
| H5A | C5 | C6 | H6 | 24.1° | 47.4° |
| C6 | C7 | C8 | N8 | 179.8° | 179.9° |
| C6 | C7 | C8 | O81 | 135.4° | 0.1° |
| C6 | C7 | C8 | O82 | 44.7° | 180.0° |
| H6 | C6 | C7 | C8 | 5.8° | 76.2° |
| H6 | C6 | C7 | N8 | 174.4° | 103.7° |
| C7 | C8 | O81 | O82 | 179.9° | 180.0° |
| C7 | C8 | O82 | HO82 | 179.9° | 180.0° |
| N8 | C7 | C8 | O81 | 44.4° | 180.0° |
| N8 | C7 | C8 | O82 | 135.5° | 0.1° |
| O81 | C8 | O82 | HO82 | 0.0° | 0.0° |
| C21 | C22 | C23 | N22 | 122.0° | 119.9° |
| C21 | C22 | C23 | H22 | 119.1° | 120.0° |
| C21 | C22 | N22 | H22 | 119.1° | 120.0° |
| C21 | C22 | N22 | HN22 | 180.0° | 176.1° |
| C21 | C22 | N22 | HN2A | 60.0° | 60.0° |
| C21 | C22 | C23 | C24 | 95.5° | 80.3° |
| C21 | C22 | C23 | C28 | 83.8° | 100.0° |
| O21 | C21 | C22 | C23 | 118.9° | 100.0° |
| O21 | C21 | C22 | N22 | 3.1° | 19.9° |
| O21 | C21 | C22 | H22 | 122.0° | 140.0° |
| C23 | C22 | N22 | H22 | 119.1° | 120.0° |
| C23 | C22 | N22 | HN22 | 58.2° | 64.0° |
| C23 | C22 | N22 | HN2A | 61.8° | 59.9° |
| C22 | C23 | C24 | C28 | 179.3° | 179.7° |
| C22 | C23 | C24 | C25 | 179.3° | 180.0° |
| C22 | C23 | C24 | H24 | 0.7° | 0.0° |
| C22 | C23 | C28 | C27 | 179.3° | 179.8° |
| C22 | C23 | C28 | H28 | 0.8° | 0.0° |
| C22 | N22 | HN22 | HN2A | 120.0° | 123.9° |
| N22 | C22 | C23 | C24 | 142.5° | 39.7° |
| N22 | C22 | C23 | C28 | 38.2° | 140.0° |
| H22 | C22 | N22 | HN22 | 60.9° | 56.0° |
| H22 | C22 | N22 | HN2A | 179.0° | 179.9° |
| H22 | C22 | C23 | C24 | 23.6° | 159.7° |
| H22 | C22 | C23 | C28 | 157.1° | 19.9° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H25 | 180.0° | 179.9° |
| C24 | C23 | C28 | C27 | 0.1° | 0.6° |
| C24 | C23 | C28 | H28 | 179.9° | 179.7° |
| C28 | C23 | C24 | C25 | 0.0° | 0.3° |
| C28 | C23 | C24 | H24 | 180.0° | 179.7° |
| C23 | C28 | C27 | C26 | 0.0° | 0.5° |
| C23 | C28 | C27 | H28 | 180.0° | 179.7° |
| C23 | C28 | C27 | H27 | 180.0° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 180.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.2° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| H25 | C25 | C26 | C27 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | H28 | 180.0° | 179.8° |
| H26 | C26 | C27 | C28 | 179.9° | 179.8° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
