7X2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.39Å | 1.39Å | |
| C5 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.38Å | |
| C7 | N8 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | N23 | doub | 1.33Å | 1.33Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.42Å | 1.42Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.40Å | |
| C11 | N23 | sing | 1.34Å | 1.34Å | Aromatic |
| N12 | C13 | sing | 1.41Å | 1.41Å | |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | O15 | sing | 1.37Å | 1.37Å | |
| C14 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| O15 | C16 | sing | 1.44Å | 1.44Å | |
| C16 | O17 | sing | 1.44Å | 1.44Å | |
| O17 | C18 | sing | 1.38Å | 1.38Å | |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | CL1 | sing | 1.73Å | 1.73Å | |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | O26 | sing | 1.37Å | 1.37Å | |
| C25 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| O26 | C27 | sing | 1.42Å | 1.42Å | |
| C28 | O29 | sing | 1.36Å | 1.36Å | |
| O29 | C30 | sing | 1.43Å | 1.43Å | |
| C1 | H1C1 | sing | 1.10Å | 1.10Å | |
| C1 | H1C2 | sing | 1.10Å | 1.10Å | |
| C1 | H1C3 | sing | 1.10Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 1.00Å | 1.00Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 1.00Å | 1.00Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C27 | H273 | sing | 1.10Å | 1.10Å | |
| C30 | H301 | sing | 1.10Å | 1.10Å | |
| C30 | H302 | sing | 1.10Å | 1.10Å | |
| C30 | H303 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 115.5° | 115.5° |
| O2 | C1 | H1C1 | 109.5° | 109.5° |
| O2 | C1 | H1C2 | 109.5° | 109.5° |
| O2 | C1 | H1C3 | 109.4° | 109.4° |
| O2 | C3 | C4 | 124.5° | 124.5° |
| O2 | C3 | C28 | 116.9° | 116.9° |
| C4 | C3 | C28 | 118.5° | 118.5° |
| C3 | C4 | C5 | 119.4° | 119.4° |
| C3 | C4 | H4 | 120.3° | 120.3° |
| C3 | C28 | C25 | 121.4° | 121.4° |
| C3 | C28 | O29 | 116.9° | 116.9° |
| C4 | C5 | N6 | 118.7° | 118.7° |
| C4 | C5 | C24 | 121.9° | 121.9° |
| C5 | C4 | H4 | 120.3° | 120.3° |
| N6 | C5 | C24 | 119.3° | 119.3° |
| C5 | N6 | C7 | 128.0° | 128.0° |
| C5 | N6 | H6 | 116.0° | 116.0° |
| C5 | C24 | C25 | 119.2° | 119.2° |
| C5 | C24 | H24 | 120.4° | 120.4° |
| N6 | C7 | N8 | 116.1° | 116.1° |
| N6 | C7 | N23 | 122.3° | 122.3° |
| C7 | N6 | H6 | 116.0° | 116.0° |
| N8 | C7 | N23 | 121.7° | 121.7° |
| C7 | N8 | C9 | 122.4° | 122.4° |
| C7 | N23 | C11 | 119.5° | 119.5° |
| N8 | C9 | C10 | 117.7° | 117.7° |
| N8 | C9 | H9 | 121.2° | 121.2° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C10 | C9 | H9 | 121.2° | 121.2° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C10 | C11 | N12 | 121.3° | 121.3° |
| C10 | C11 | N23 | 118.5° | 118.5° |
| C11 | C10 | H10 | 119.9° | 119.9° |
| N12 | C11 | N23 | 120.2° | 120.2° |
| C11 | N12 | C13 | 122.4° | 122.4° |
| C11 | N12 | H12 | 118.8° | 118.8° |
| N12 | C13 | C14 | 121.0° | 121.0° |
| N12 | C13 | C21 | 120.5° | 120.5° |
| C13 | N12 | H12 | 118.8° | 118.8° |
| C14 | C13 | C21 | 118.5° | 118.5° |
| C13 | C14 | O15 | 130.0° | 130.0° |
| C13 | C14 | C18 | 120.8° | 120.8° |
| C13 | C21 | C20 | 120.9° | 120.9° |
| C13 | C21 | CL1 | 118.6° | 118.6° |
| O15 | C14 | C18 | 109.2° | 109.2° |
| C14 | O15 | C16 | 104.7° | 104.7° |
| C14 | C18 | O17 | 108.9° | 108.9° |
| C14 | C18 | C19 | 120.3° | 120.3° |
| O15 | C16 | O17 | 105.3° | 105.3° |
| O15 | C16 | H161 | 110.9° | 110.9° |
| O15 | C16 | H162 | 111.8° | 111.8° |
| C16 | O17 | C18 | 104.3° | 104.3° |
| O17 | C16 | H161 | 110.9° | 110.9° |
| O17 | C16 | H162 | 111.8° | 111.8° |
| O17 | C18 | C19 | 130.8° | 130.8° |
| C18 | C19 | C20 | 119.1° | 119.1° |
| C18 | C19 | H19 | 120.4° | 120.4° |
| C19 | C20 | C21 | 120.3° | 120.3° |
| C20 | C19 | H19 | 120.4° | 120.4° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | CL1 | 120.4° | 120.4° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C24 | C25 | O26 | 118.4° | 118.4° |
| C24 | C25 | C28 | 119.5° | 119.5° |
| C25 | C24 | H24 | 120.4° | 120.4° |
| O26 | C25 | C28 | 122.1° | 122.1° |
| C25 | O26 | C27 | 111.2° | 111.2° |
| C25 | C28 | O29 | 121.6° | 121.6° |
| O26 | C27 | H271 | 109.5° | 109.5° |
| O26 | C27 | H272 | 109.4° | 109.4° |
| O26 | C27 | H273 | 109.4° | 109.4° |
| C28 | O29 | C30 | 107.5° | 107.5° |
| O29 | C30 | H301 | 109.5° | 109.5° |
| O29 | C30 | H302 | 109.5° | 109.5° |
| O29 | C30 | H303 | 109.5° | 109.5° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.4° | 109.4° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| H161 | C16 | H162 | 106.3° | 106.3° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.4° | 109.4° |
| H302 | C30 | H303 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 2.2° | 2.2° |
| C1 | O2 | C3 | C28 | 179.7° | 179.7° |
| O2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| O2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| O2 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| O2 | C3 | C4 | C28 | 178.1° | 178.1° |
| O2 | C3 | C4 | C5 | 179.5° | 179.5° |
| O2 | C3 | C28 | C25 | 178.3° | 178.3° |
| O2 | C3 | C28 | O29 | 0.9° | 0.9° |
| C3 | O2 | C1 | H1C1 | 106.0° | 106.0° |
| C3 | O2 | C1 | H1C2 | 133.9° | 133.9° |
| C3 | O2 | C1 | H1C3 | 13.9° | 13.9° |
| O2 | C3 | C4 | H4 | 0.5° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 179.9° | 179.9° |
| C3 | C4 | C5 | C24 | 2.1° | 2.1° |
| C4 | C3 | C28 | C25 | 0.1° | 0.1° |
| C4 | C3 | C28 | O29 | 179.1° | 179.1° |
| C28 | C3 | C4 | C5 | 1.4° | 1.4° |
| C3 | C28 | C25 | C24 | 0.6° | 0.6° |
| C3 | C28 | C25 | O26 | 179.8° | 179.8° |
| C3 | C28 | C25 | O29 | 179.2° | 179.2° |
| C3 | C28 | O29 | C30 | 119.0° | 119.0° |
| C28 | C3 | C4 | H4 | 178.6° | 178.6° |
| C4 | C5 | N6 | C24 | 178.1° | 178.1° |
| C4 | C5 | N6 | C7 | 169.8° | 169.8° |
| C4 | C5 | C24 | C25 | 1.4° | 1.4° |
| C4 | C5 | N6 | H6 | 10.2° | 10.2° |
| C4 | C5 | C24 | H24 | 178.6° | 178.6° |
| C5 | N6 | C7 | H6 | 180.0° | 180.0° |
| C5 | N6 | C7 | N8 | 172.5° | 172.5° |
| C5 | N6 | C7 | N23 | 8.7° | 8.7° |
| N6 | C5 | C24 | C25 | 179.4° | 179.4° |
| N6 | C5 | C4 | H4 | 0.1° | 0.1° |
| N6 | C5 | C24 | H24 | 0.6° | 0.6° |
| C24 | C5 | N6 | C7 | 12.1° | 12.1° |
| C5 | C24 | C25 | H24 | 180.0° | 180.0° |
| C5 | C24 | C25 | O26 | 179.2° | 179.2° |
| C5 | C24 | C25 | C28 | 0.0° | 0.0° |
| C24 | C5 | C4 | H4 | 177.9° | 177.9° |
| C24 | C5 | N6 | H6 | 167.9° | 167.9° |
| N6 | C7 | N8 | N23 | 178.8° | 178.8° |
| N6 | C7 | N8 | C9 | 178.3° | 178.3° |
| N6 | C7 | N23 | C11 | 179.7° | 179.7° |
| C7 | N8 | C9 | C10 | 1.6° | 1.6° |
| N8 | C7 | N23 | C11 | 0.9° | 0.9° |
| N8 | C7 | N6 | H6 | 7.5° | 7.5° |
| C7 | N8 | C9 | H9 | 178.4° | 178.4° |
| N23 | C7 | N8 | C9 | 0.5° | 0.5° |
| C7 | N23 | C11 | C10 | 1.2° | 1.2° |
| C7 | N23 | C11 | N12 | 179.0° | 179.0° |
| N23 | C7 | N6 | H6 | 171.3° | 171.3° |
| N8 | C9 | C10 | H9 | 180.0° | 180.0° |
| N8 | C9 | C10 | C11 | 1.2° | 1.2° |
| N8 | C9 | C10 | H10 | 178.7° | 178.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 179.9° | 179.9° |
| C9 | C10 | C11 | N23 | 0.1° | 0.1° |
| C10 | C11 | N12 | N23 | 179.8° | 179.8° |
| C10 | C11 | N12 | C13 | 5.8° | 5.8° |
| C11 | C10 | C9 | H9 | 178.8° | 178.8° |
| C10 | C11 | N12 | H12 | 174.2° | 174.2° |
| C11 | N12 | C13 | H12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 66.4° | 66.4° |
| C11 | N12 | C13 | C21 | 112.5° | 112.5° |
| N12 | C11 | C10 | H10 | 0.1° | 0.1° |
| N23 | C11 | N12 | C13 | 174.0° | 174.0° |
| N23 | C11 | C10 | H10 | 179.9° | 179.9° |
| N23 | C11 | N12 | H12 | 6.0° | 6.0° |
| N12 | C13 | C14 | C21 | 178.8° | 178.8° |
| N12 | C13 | C14 | O15 | 1.2° | 1.2° |
| N12 | C13 | C14 | C18 | 179.1° | 179.1° |
| N12 | C13 | C21 | C20 | 177.9° | 177.9° |
| N12 | C13 | C21 | CL1 | 0.5° | 0.5° |
| C13 | C14 | O15 | C18 | 179.7° | 179.7° |
| C13 | C14 | O15 | C16 | 163.9° | 163.9° |
| C13 | C14 | C18 | O17 | 179.2° | 179.2° |
| C13 | C14 | C18 | C19 | 0.1° | 0.1° |
| C14 | C13 | C21 | C20 | 1.0° | 1.0° |
| C14 | C13 | C21 | CL1 | 179.3° | 179.3° |
| C14 | C13 | N12 | H12 | 113.6° | 113.7° |
| C21 | C13 | C14 | O15 | 179.9° | 179.9° |
| C21 | C13 | C14 | C18 | 0.2° | 0.2° |
| C13 | C21 | C20 | C19 | 2.3° | 2.3° |
| C13 | C21 | C20 | CL1 | 178.3° | 178.3° |
| C21 | C13 | N12 | H12 | 67.5° | 67.5° |
| C13 | C21 | C20 | H20 | 177.7° | 177.7° |
| C14 | O15 | C16 | O17 | 26.5° | 26.5° |
| O15 | C14 | C18 | O17 | 0.5° | 0.5° |
| O15 | C14 | C18 | C19 | 179.9° | 179.9° |
| C14 | O15 | C16 | H161 | 93.5° | 93.5° |
| C14 | O15 | C16 | H162 | 148.1° | 148.1° |
| C18 | C14 | O15 | C16 | 16.3° | 16.3° |
| C14 | C18 | O17 | C16 | 17.1° | 17.1° |
| C14 | C18 | O17 | C19 | 179.3° | 179.3° |
| C14 | C18 | C19 | C20 | 1.1° | 1.1° |
| C14 | C18 | C19 | H19 | 178.9° | 178.9° |
| O15 | C16 | O17 | H161 | 120.0° | 120.0° |
| O15 | C16 | O17 | H162 | 121.6° | 121.6° |
| O15 | C16 | O17 | C18 | 26.7° | 26.7° |
| O15 | C16 | H161 | H162 | 121.7° | 121.7° |
| C16 | O17 | C18 | C19 | 163.6° | 163.6° |
| O17 | C16 | H161 | H162 | 121.7° | 121.7° |
| O17 | C18 | C19 | C20 | 179.7° | 179.7° |
| C18 | O17 | C16 | H161 | 93.3° | 93.3° |
| C18 | O17 | C16 | H162 | 148.3° | 148.3° |
| O17 | C18 | C19 | H19 | 0.3° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 2.3° | 2.3° |
| C18 | C19 | C20 | H20 | 177.7° | 177.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | CL1 | 179.4° | 179.4° |
| C21 | C20 | C19 | H19 | 177.7° | 177.7° |
| CL1 | C21 | C20 | H20 | 0.5° | 0.5° |
| C24 | C25 | O26 | C28 | 179.2° | 179.2° |
| C24 | C25 | O26 | C27 | 68.7° | 68.7° |
| C24 | C25 | C28 | O29 | 179.8° | 179.8° |
| O26 | C25 | C28 | O29 | 1.0° | 1.0° |
| O26 | C25 | C24 | H24 | 0.8° | 0.8° |
| C25 | O26 | C27 | H271 | 103.0° | 103.0° |
| C25 | O26 | C27 | H272 | 17.0° | 17.0° |
| C25 | O26 | C27 | H273 | 137.0° | 137.0° |
| C28 | C25 | O26 | C27 | 112.0° | 112.0° |
| C25 | C28 | O29 | C30 | 61.8° | 61.8° |
| C28 | C25 | C24 | H24 | 180.0° | 180.0° |
| O26 | C27 | H271 | H272 | 120.0° | 120.0° |
| O26 | C27 | H271 | H273 | 120.0° | 120.0° |
| O26 | C27 | H272 | H273 | 120.0° | 120.0° |
| C28 | O29 | C30 | H301 | 56.8° | 56.8° |
| C28 | O29 | C30 | H302 | 176.8° | 176.8° |
| C28 | O29 | C30 | H303 | 63.2° | 63.2° |
| O29 | C30 | H301 | H302 | 120.0° | 120.0° |
| O29 | C30 | H301 | H303 | 120.0° | 120.0° |
| O29 | C30 | H302 | H303 | 120.0° | 120.0° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 1.3° | 1.3° |
| H19 | C19 | C20 | H20 | 2.3° | 2.3° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
