7X3
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 | 1.39Å | 1.39Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.40Å | |
| C6 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.38Å | |
| C8 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | N26 | doub | 1.35Å | 1.35Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
| N11 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C12 | N13 | sing | 1.39Å | 1.39Å | |
| C12 | N26 | sing | 1.35Å | 1.35Å | Aromatic |
| N13 | C14 | sing | 1.41Å | 1.41Å | |
| C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | O17 | sing | 1.37Å | 1.37Å | |
| C16 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| O17 | C18 | sing | 1.44Å | 1.44Å | |
| C19 | O20 | sing | 1.37Å | 1.37Å | |
| C19 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| O20 | C21 | sing | 1.44Å | 1.44Å | |
| C22 | O23 | sing | 1.39Å | 1.39Å | |
| C22 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| O23 | C24 | sing | 1.44Å | 1.44Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | CL1 | sing | 1.71Å | 1.71Å | |
| 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 | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 1.00Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N13 | H13 | sing | 1.00Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H183 | sing | 1.10Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C21 | H213 | sing | 1.10Å | 1.10Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C24 | H243 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 107.6° | 107.6° |
| O2 | C1 | H1C1 | 109.5° | 109.5° |
| O2 | C1 | H1C2 | 109.4° | 109.4° |
| O2 | C1 | H1C3 | 109.5° | 109.5° |
| O2 | C3 | C4 | 122.7° | 122.7° |
| O2 | C3 | C28 | 119.0° | 119.0° |
| C4 | C3 | C28 | 118.3° | 118.3° |
| C3 | C4 | C5 | 120.4° | 120.4° |
| C3 | C4 | H4 | 119.8° | 119.8° |
| C3 | C28 | C27 | 122.6° | 122.6° |
| C3 | C28 | CL1 | 116.8° | 116.8° |
| C4 | C5 | C6 | 120.3° | 120.3° |
| C5 | C4 | H4 | 119.8° | 119.8° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | N7 | 116.3° | 116.3° |
| C5 | C6 | C27 | 120.3° | 120.3° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| N7 | C6 | C27 | 123.5° | 123.5° |
| C6 | N7 | C8 | 125.2° | 125.2° |
| C6 | N7 | H7 | 117.4° | 117.4° |
| C6 | C27 | C28 | 118.2° | 118.2° |
| C6 | C27 | H27 | 120.9° | 120.9° |
| N7 | C8 | N9 | 116.7° | 116.7° |
| N7 | C8 | N26 | 121.8° | 121.8° |
| C8 | N7 | H7 | 117.4° | 117.4° |
| N9 | C8 | N26 | 121.5° | 121.5° |
| C8 | N9 | C10 | 120.3° | 120.3° |
| C8 | N26 | C12 | 117.0° | 117.0° |
| N9 | C10 | N11 | 119.3° | 119.3° |
| N9 | C10 | H10 | 120.4° | 120.4° |
| C10 | N11 | C12 | 121.0° | 121.0° |
| N11 | C10 | H10 | 120.4° | 120.4° |
| N11 | C12 | N13 | 117.6° | 117.6° |
| N11 | C12 | N26 | 121.0° | 121.0° |
| N13 | C12 | N26 | 121.4° | 121.4° |
| C12 | N13 | C14 | 123.4° | 123.4° |
| C12 | N13 | H13 | 118.3° | 118.3° |
| N13 | C14 | C15 | 123.4° | 123.4° |
| N13 | C14 | C25 | 115.7° | 115.7° |
| C14 | N13 | H13 | 118.3° | 118.3° |
| C15 | C14 | C25 | 120.8° | 120.8° |
| C14 | C15 | C16 | 117.6° | 117.6° |
| C14 | C15 | H15 | 121.2° | 121.2° |
| C14 | C25 | C22 | 121.8° | 121.8° |
| C14 | C25 | H25 | 119.1° | 119.1° |
| C15 | C16 | O17 | 124.0° | 124.0° |
| C15 | C16 | C19 | 120.0° | 120.0° |
| C16 | C15 | H15 | 121.2° | 121.2° |
| O17 | C16 | C19 | 116.0° | 116.0° |
| C16 | O17 | C18 | 116.6° | 116.6° |
| C16 | C19 | O20 | 122.4° | 122.4° |
| C16 | C19 | C22 | 121.9° | 121.9° |
| O17 | C18 | H181 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| O17 | C18 | H183 | 109.4° | 109.4° |
| O20 | C19 | C22 | 115.7° | 115.7° |
| C19 | O20 | C21 | 106.6° | 106.6° |
| C19 | C22 | O23 | 117.0° | 117.0° |
| C19 | C22 | C25 | 117.8° | 117.8° |
| O20 | C21 | H211 | 109.5° | 109.5° |
| O20 | C21 | H212 | 109.4° | 109.4° |
| O20 | C21 | H213 | 109.4° | 109.5° |
| O23 | C22 | C25 | 125.1° | 125.1° |
| C22 | O23 | C24 | 114.5° | 114.5° |
| C22 | C25 | H25 | 119.1° | 119.1° |
| O23 | C24 | H241 | 109.5° | 109.5° |
| O23 | C24 | H242 | 109.5° | 109.5° |
| O23 | C24 | H243 | 109.5° | 109.5° |
| C27 | C28 | CL1 | 120.6° | 120.6° |
| C28 | C27 | H27 | 120.9° | 120.9° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.5° | 109.4° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 4.7° | 4.7° |
| C1 | O2 | C3 | C28 | 174.6° | 174.6° |
| 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 | 179.3° | 179.3° |
| O2 | C3 | C4 | C5 | 179.2° | 179.2° |
| O2 | C3 | C28 | C27 | 179.6° | 179.6° |
| O2 | C3 | C28 | CL1 | 2.0° | 2.0° |
| C3 | O2 | C1 | H1C1 | 90.4° | 90.4° |
| C3 | O2 | C1 | H1C2 | 149.6° | 149.6° |
| C3 | O2 | C1 | H1C3 | 29.6° | 29.6° |
| O2 | C3 | C4 | H4 | 0.8° | 0.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C4 | C3 | C28 | C27 | 0.3° | 0.3° |
| C4 | C3 | C28 | CL1 | 178.7° | 178.7° |
| C3 | C4 | C5 | H5 | 179.6° | 179.6° |
| C28 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C28 | C27 | C6 | 0.3° | 0.3° |
| C3 | C28 | C27 | CL1 | 178.4° | 178.4° |
| C28 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C28 | C27 | H27 | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.0° | 179.0° |
| C4 | C5 | C6 | C27 | 0.4° | 0.4° |
| C5 | C6 | N7 | C27 | 178.6° | 178.6° |
| C5 | C6 | N7 | C8 | 159.6° | 159.6° |
| C5 | C6 | C27 | C28 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 179.6° | 179.6° |
| C5 | C6 | N7 | H7 | 20.3° | 20.4° |
| C5 | C6 | C27 | H27 | 180.0° | 180.0° |
| C6 | N7 | C8 | H7 | 180.0° | 180.0° |
| C6 | N7 | C8 | N9 | 175.8° | 175.8° |
| C6 | N7 | C8 | N26 | 5.3° | 5.3° |
| N7 | C6 | C27 | C28 | 178.6° | 178.6° |
| N7 | C6 | C5 | H5 | 0.9° | 0.9° |
| N7 | C6 | C27 | H27 | 1.4° | 1.4° |
| C27 | C6 | N7 | C8 | 21.7° | 21.7° |
| C6 | C27 | C28 | H27 | 180.0° | 180.0° |
| C6 | C27 | C28 | CL1 | 178.7° | 178.7° |
| C27 | C6 | C5 | H5 | 179.6° | 179.6° |
| C27 | C6 | N7 | H7 | 158.3° | 158.2° |
| N7 | C8 | N9 | N26 | 178.8° | 178.8° |
| N7 | C8 | N9 | C10 | 179.9° | 179.9° |
| N7 | C8 | N26 | C12 | 179.7° | 179.7° |
| C8 | N9 | C10 | N11 | 0.8° | 0.8° |
| N9 | C8 | N26 | C12 | 1.0° | 1.0° |
| N9 | C8 | N7 | H7 | 4.2° | 4.1° |
| C8 | N9 | C10 | H10 | 179.2° | 179.2° |
| N26 | C8 | N9 | C10 | 1.3° | 1.3° |
| C8 | N26 | C12 | N11 | 0.2° | 0.2° |
| C8 | N26 | C12 | N13 | 179.7° | 179.7° |
| N26 | C8 | N7 | H7 | 174.6° | 174.7° |
| N9 | C10 | N11 | H10 | 180.0° | 180.0° |
| N9 | C10 | N11 | C12 | 0.0° | 0.0° |
| C10 | N11 | C12 | N13 | 179.8° | 179.8° |
| C10 | N11 | C12 | N26 | 0.3° | 0.3° |
| N11 | C12 | N13 | N26 | 179.9° | 179.9° |
| N11 | C12 | N13 | C14 | 173.4° | 173.4° |
| C12 | N11 | C10 | H10 | 180.0° | 180.0° |
| N11 | C12 | N13 | H13 | 6.6° | 6.6° |
| C12 | N13 | C14 | H13 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 25.9° | 25.9° |
| C12 | N13 | C14 | C25 | 156.7° | 156.7° |
| N26 | C12 | N13 | C14 | 6.7° | 6.7° |
| N26 | C12 | N13 | H13 | 173.3° | 173.3° |
| N13 | C14 | C15 | C25 | 177.3° | 177.3° |
| N13 | C14 | C15 | C16 | 178.9° | 178.9° |
| N13 | C14 | C25 | C22 | 179.3° | 179.3° |
| N13 | C14 | C15 | H15 | 1.1° | 1.1° |
| N13 | C14 | C25 | H25 | 0.7° | 0.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 179.0° | 179.0° |
| C14 | C15 | C16 | C19 | 0.6° | 0.6° |
| C15 | C14 | C25 | C22 | 1.7° | 1.7° |
| C15 | C14 | N13 | H13 | 154.2° | 154.2° |
| C15 | C14 | C25 | H25 | 178.2° | 178.2° |
| C25 | C14 | C15 | C16 | 1.6° | 1.6° |
| C14 | C25 | C22 | C19 | 0.7° | 0.7° |
| C14 | C25 | C22 | O23 | 179.3° | 179.3° |
| C14 | C25 | C22 | H25 | 180.0° | 180.0° |
| C25 | C14 | N13 | H13 | 23.3° | 23.3° |
| C25 | C14 | C15 | H15 | 178.4° | 178.4° |
| C15 | C16 | O17 | C19 | 179.6° | 179.6° |
| C15 | C16 | O17 | C18 | 18.3° | 18.3° |
| C15 | C16 | C19 | O20 | 179.1° | 179.1° |
| C15 | C16 | C19 | C22 | 0.4° | 0.4° |
| O17 | C16 | C19 | O20 | 1.3° | 1.3° |
| O17 | C16 | C19 | C22 | 180.0° | 180.0° |
| O17 | C16 | C15 | H15 | 1.0° | 1.0° |
| C16 | O17 | C18 | H181 | 129.2° | 129.2° |
| C16 | O17 | C18 | H182 | 9.2° | 9.2° |
| C16 | O17 | C18 | H183 | 110.8° | 110.8° |
| C19 | C16 | O17 | C18 | 162.1° | 162.1° |
| C16 | C19 | O20 | C22 | 178.8° | 178.8° |
| C16 | C19 | O20 | C21 | 83.2° | 83.2° |
| C16 | C19 | C22 | O23 | 179.6° | 179.6° |
| C16 | C19 | C22 | C25 | 0.3° | 0.3° |
| C19 | C16 | C15 | H15 | 179.4° | 179.4° |
| O17 | C18 | H181 | H182 | 120.0° | 120.0° |
| O17 | C18 | H181 | H183 | 120.0° | 120.0° |
| O17 | C18 | H182 | H183 | 120.0° | 120.0° |
| O20 | C19 | C22 | O23 | 0.8° | 0.8° |
| O20 | C19 | C22 | C25 | 179.2° | 179.2° |
| C19 | O20 | C21 | H211 | 61.8° | 61.8° |
| C19 | O20 | C21 | H212 | 178.1° | 178.1° |
| C19 | O20 | C21 | H213 | 58.1° | 58.1° |
| C22 | C19 | O20 | C21 | 98.0° | 98.0° |
| C19 | C22 | O23 | C25 | 180.0° | 180.0° |
| C19 | C22 | O23 | C24 | 174.2° | 174.2° |
| C19 | C22 | C25 | H25 | 179.3° | 179.3° |
| O20 | C21 | H211 | H212 | 120.0° | 120.0° |
| O20 | C21 | H211 | H213 | 119.9° | 120.0° |
| O20 | C21 | H212 | H213 | 120.0° | 120.0° |
| O23 | C22 | C25 | H25 | 0.7° | 0.7° |
| C22 | O23 | C24 | H241 | 100.1° | 100.1° |
| C22 | O23 | C24 | H242 | 139.9° | 139.9° |
| C22 | O23 | C24 | H243 | 19.9° | 19.9° |
| C25 | C22 | O23 | C24 | 5.8° | 5.8° |
| O23 | C24 | H241 | H242 | 120.0° | 120.0° |
| O23 | C24 | H241 | H243 | 120.0° | 120.0° |
| O23 | C24 | H242 | H243 | 120.0° | 120.0° |
| CL1 | C28 | C27 | H27 | 1.3° | 1.3° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.4° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
