2D7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C17 | doub | 1.21Å | 1.21Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C14 | sing | 1.47Å | 1.49Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C13 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | N3 | sing | 1.39Å | 1.35Å | |
| N3 | C10 | sing | 1.35Å | 1.34Å | |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C10 | O5 | doub | 1.22Å | 1.24Å | |
| C10 | C8 | sing | 1.47Å | 1.51Å | |
| C8 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.44Å | Aromatic |
| C9 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N1 | N2 | sing | 1.40Å | 1.31Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.32Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C7 | C5 | sing | 1.48Å | 1.50Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | CL1 | sing | 1.74Å | 1.76Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.33Å | |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | HB | sing | 1.08Å | 1.10Å | |
| C4 | O4 | sing | 1.36Å | 1.34Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C17 | C18 | 121.3° | 120.0° |
| O6 | C17 | C14 | 120.7° | 120.0° |
| C18 | C17 | C14 | 118.0° | 120.0° |
| C17 | C18 | H181 | 121.3° | 109.5° |
| C17 | C18 | H182 | 108.0° | 109.5° |
| C17 | C18 | H183 | 108.0° | 109.5° |
| C17 | C14 | C15 | 120.1° | 120.1° |
| C17 | C14 | C13 | 121.6° | 120.1° |
| H181 | C18 | H182 | 108.0° | 109.5° |
| H181 | C18 | H183 | 108.0° | 109.4° |
| H182 | C18 | H183 | 101.9° | 109.5° |
| C15 | C14 | C13 | 118.2° | 119.8° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C14 | C15 | H15 | 119.7° | 120.1° |
| C14 | C13 | C12 | 120.7° | 119.8° |
| C14 | C13 | H13 | 119.7° | 120.1° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C15 | C16 | C11 | 121.3° | 120.1° |
| C15 | C16 | H16 | 119.4° | 119.9° |
| C11 | C16 | H16 | 119.4° | 120.0° |
| C16 | C11 | C12 | 117.5° | 120.2° |
| C16 | C11 | N3 | 122.7° | 119.9° |
| C12 | C13 | H13 | 119.7° | 120.1° |
| C13 | C12 | C11 | 121.3° | 120.2° |
| C13 | C12 | H12 | 119.3° | 119.9° |
| C11 | C12 | H12 | 119.3° | 119.9° |
| C12 | C11 | N3 | 118.6° | 119.9° |
| C11 | N3 | C10 | 132.3° | 120.0° |
| C11 | N3 | H3 | 113.8° | 120.0° |
| C10 | N3 | H3 | 113.8° | 120.1° |
| N3 | C10 | O5 | 121.4° | 120.1° |
| N3 | C10 | C8 | 119.9° | 120.0° |
| O5 | C10 | C8 | 118.5° | 120.0° |
| C10 | C8 | C9 | 127.9° | 126.5° |
| C10 | C8 | C7 | 126.3° | 126.5° |
| C9 | C8 | C7 | 105.0° | 107.0° |
| C8 | C9 | N1 | 105.9° | 108.3° |
| C8 | C9 | H9 | 127.0° | 125.9° |
| C8 | C7 | N2 | 108.0° | 107.0° |
| C8 | C7 | C5 | 130.0° | 126.5° |
| N1 | C9 | H9 | 127.1° | 125.8° |
| C9 | N1 | N2 | 113.1° | 109.3° |
| N1 | N2 | C7 | 107.7° | 108.4° |
| N1 | N2 | H2 | 126.1° | 125.8° |
| C7 | N2 | H2 | 126.2° | 125.8° |
| N2 | C7 | C5 | 121.8° | 126.5° |
| C7 | C5 | C6 | 120.0° | 120.2° |
| C7 | C5 | C4 | 122.3° | 120.1° |
| C6 | C5 | C4 | 117.8° | 119.8° |
| C5 | C6 | C1 | 121.0° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.1° | 119.8° |
| C5 | C4 | O4 | 122.9° | 120.1° |
| C1 | C6 | H6 | 119.5° | 120.0° |
| C6 | C1 | CL1 | 120.3° | 119.9° |
| C6 | C1 | C2 | 121.6° | 120.2° |
| CL1 | C1 | C2 | 118.0° | 119.9° |
| C1 | C2 | O2 | 118.6° | 119.9° |
| C1 | C2 | C3 | 119.1° | 120.2° |
| O2 | C2 | C3 | 122.3° | 119.9° |
| C2 | O2 | HA | 118.6° | 106.8° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | HB | 119.8° | 120.0° |
| C4 | C3 | HB | 119.8° | 120.0° |
| C3 | C4 | O4 | 117.0° | 120.1° |
| C4 | O4 | H4 | 122.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C17 | C18 | C14 | 178.2° | 180.0° |
| O6 | C17 | C18 | H181 | 180.0° | 0.0° |
| O6 | C17 | C18 | H182 | 54.7° | 120.0° |
| O6 | C17 | C18 | H183 | 54.7° | 120.0° |
| O6 | C17 | C14 | C15 | 178.7° | 0.1° |
| O6 | C17 | C14 | C13 | 2.3° | 179.7° |
| C17 | C18 | H181 | H182 | 125.3° | 120.1° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 113.6° | 120.0° |
| C18 | C17 | C14 | C15 | 0.6° | 179.9° |
| C18 | C17 | C14 | C13 | 179.5° | 0.2° |
| C14 | C17 | C18 | H181 | 1.8° | 179.9° |
| C14 | C17 | C18 | H182 | 123.4° | 60.0° |
| C14 | C17 | C18 | H183 | 127.1° | 60.0° |
| C17 | C14 | C15 | C13 | 179.0° | 179.8° |
| C17 | C14 | C15 | C16 | 178.9° | 180.0° |
| C17 | C14 | C15 | H15 | 1.2° | 0.1° |
| C17 | C14 | C13 | C12 | 178.8° | 179.7° |
| C17 | C14 | C13 | H13 | 1.2° | 0.3° |
| H181 | C18 | H182 | H183 | 113.6° | 120.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 3.4° | 0.1° |
| C14 | C15 | C16 | H16 | 176.5° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.5° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C13 | C12 | H13 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 3.3° | 0.5° |
| C14 | C13 | C12 | H12 | 176.7° | 179.8° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 6.8° | 0.0° |
| C15 | C16 | C11 | N3 | 174.5° | 180.0° |
| H15 | C15 | C16 | C11 | 176.6° | 180.0° |
| H15 | C15 | C16 | H16 | 3.4° | 0.0° |
| C16 | C11 | C12 | C13 | 6.7° | 0.3° |
| C16 | C11 | C12 | N3 | 168.3° | 180.0° |
| C16 | C11 | C12 | H12 | 173.3° | 180.0° |
| C16 | C11 | N3 | C10 | 14.8° | 33.7° |
| C16 | C11 | N3 | H3 | 165.2° | 146.3° |
| H16 | C16 | C11 | C12 | 173.2° | 180.0° |
| H16 | C16 | C11 | N3 | 5.5° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C12 | C11 | N3 | 174.9° | 179.7° |
| H13 | C13 | C12 | C11 | 176.7° | 180.0° |
| H13 | C13 | C12 | H12 | 3.3° | 0.3° |
| C12 | C11 | N3 | C10 | 177.6° | 146.3° |
| C12 | C11 | N3 | H3 | 2.4° | 33.7° |
| H12 | C12 | C11 | N3 | 5.1° | 0.0° |
| C11 | N3 | C10 | H3 | 180.0° | 180.0° |
| C11 | N3 | C10 | O5 | 5.9° | 5.5° |
| C11 | N3 | C10 | C8 | 169.4° | 174.5° |
| N3 | C10 | O5 | C8 | 175.4° | 180.0° |
| N3 | C10 | C8 | C9 | 149.8° | 0.0° |
| N3 | C10 | C8 | C7 | 42.1° | 179.7° |
| H3 | N3 | C10 | O5 | 174.1° | 174.5° |
| H3 | N3 | C10 | C8 | 10.6° | 5.5° |
| O5 | C10 | C8 | C9 | 34.8° | 179.9° |
| O5 | C10 | C8 | C7 | 133.3° | 0.2° |
| C10 | C8 | C9 | C7 | 170.1° | 179.7° |
| C10 | C8 | C9 | N1 | 173.8° | 180.0° |
| C10 | C8 | C9 | H9 | 6.2° | 0.1° |
| C10 | C8 | C7 | N2 | 175.7° | 179.9° |
| C10 | C8 | C7 | C5 | 9.7° | 0.2° |
| C8 | C9 | N1 | H9 | 180.0° | 179.9° |
| C8 | C9 | N1 | N2 | 1.0° | 0.0° |
| C9 | C8 | C7 | N2 | 5.4° | 0.4° |
| C9 | C8 | C7 | C5 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 3.7° | 0.3° |
| C7 | C8 | C9 | H9 | 176.3° | 179.8° |
| C8 | C7 | N2 | N1 | 4.8° | 0.4° |
| C8 | C7 | N2 | C5 | 175.2° | 179.6° |
| C8 | C7 | N2 | H2 | 175.1° | 179.8° |
| C8 | C7 | C5 | C6 | 36.5° | 115.5° |
| C8 | C7 | C5 | C4 | 143.8° | 64.2° |
| C9 | N1 | N2 | C7 | 2.6° | 0.2° |
| C9 | N1 | N2 | H2 | 177.4° | 180.0° |
| H9 | C9 | N1 | N2 | 179.1° | 179.9° |
| N1 | N2 | C7 | H2 | 180.0° | 179.8° |
| N1 | N2 | C7 | C5 | 180.0° | 180.0° |
| N2 | C7 | C5 | C6 | 149.5° | 64.9° |
| N2 | C7 | C5 | C4 | 30.2° | 115.3° |
| H2 | N2 | C7 | C5 | 0.0° | 0.2° |
| C7 | C5 | C6 | C4 | 179.7° | 179.7° |
| C7 | C5 | C6 | C1 | 177.3° | 179.9° |
| C7 | C5 | C6 | H6 | 2.6° | 0.0° |
| C7 | C5 | C4 | C3 | 177.8° | 179.8° |
| C7 | C5 | C4 | O4 | 2.0° | 0.3° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | CL1 | 178.5° | 180.0° |
| C5 | C6 | C1 | C2 | 1.7° | 0.0° |
| C6 | C5 | C4 | C3 | 2.6° | 0.4° |
| C6 | C5 | C4 | O4 | 177.6° | 180.0° |
| C4 | C5 | C6 | C1 | 3.0° | 0.2° |
| C4 | C5 | C6 | H6 | 177.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.8° | 0.5° |
| C5 | C4 | C3 | O4 | 179.8° | 179.5° |
| C5 | C4 | C3 | HB | 179.2° | 179.8° |
| C5 | C4 | O4 | H4 | 180.0° | 90.5° |
| C6 | C1 | CL1 | C2 | 177.0° | 180.0° |
| C6 | C1 | C2 | O2 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| H6 | C6 | C1 | CL1 | 1.5° | 0.1° |
| H6 | C6 | C1 | C2 | 178.4° | 180.0° |
| CL1 | C1 | C2 | O2 | 4.1° | 0.0° |
| CL1 | C1 | C2 | C3 | 176.7° | 180.0° |
| C1 | C2 | O2 | C3 | 179.1° | 180.0° |
| C1 | C2 | O2 | HA | 180.0° | 90.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.3° |
| C1 | C2 | C3 | HB | 179.3° | 180.0° |
| O2 | C2 | C3 | C4 | 178.5° | 179.8° |
| O2 | C2 | C3 | HB | 1.6° | 0.0° |
| C3 | C2 | O2 | HA | 0.9° | 90.0° |
| C2 | C3 | C4 | HB | 180.0° | 179.7° |
| C2 | C3 | C4 | O4 | 179.4° | 180.0° |
| C3 | C4 | O4 | H4 | 0.2° | 90.0° |
| HB | C3 | C4 | O4 | 0.6° | 0.2° |
