617
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | doub | 1.22Å | 1.26Å | |
| C7 | C5 | sing | 1.47Å | 1.55Å | |
| C7 | O2 | sing | 1.35Å | 1.28Å | |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | N1 | sing | 1.35Å | 1.42Å | |
| C8 | O3 | doub | 1.21Å | 1.24Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | C4 | sing | 1.39Å | 1.41Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | O4 | sing | 1.43Å | 1.44Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O4 | C10 | sing | 1.36Å | 1.41Å | |
| C10 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.71Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C5 | 117.6° | 120.0° |
| O1 | C7 | O2 | 124.3° | 120.1° |
| C5 | C7 | O2 | 118.0° | 120.0° |
| C7 | C5 | C4 | 123.7° | 120.2° |
| C7 | C5 | C6 | 118.5° | 120.2° |
| C7 | O2 | HO2 | 109.5° | 117.0° |
| C6 | C1 | C2 | 120.3° | 120.3° |
| C6 | C1 | H1 | 119.9° | 119.8° |
| C1 | C6 | C5 | 121.2° | 119.9° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.4° |
| C1 | C2 | H2 | 120.0° | 119.8° |
| N1 | C8 | O3 | 130.0° | 120.0° |
| N1 | C8 | C9 | 109.2° | 120.0° |
| C8 | N1 | C4 | 131.1° | 120.0° |
| C8 | N1 | HN1 | 114.4° | 120.0° |
| O3 | C8 | C9 | 120.8° | 120.0° |
| C8 | C9 | O4 | 114.3° | 109.5° |
| C8 | C9 | H91 | 107.9° | 109.4° |
| C8 | C9 | H92 | 106.8° | 109.4° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C3 | C2 | H2 | 120.0° | 119.8° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | N1 | 122.1° | 120.2° |
| C3 | C4 | C5 | 119.3° | 119.7° |
| C4 | N1 | HN1 | 114.5° | 120.0° |
| N1 | C4 | C5 | 118.6° | 120.2° |
| C4 | C5 | C6 | 117.8° | 119.6° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| O4 | C9 | H91 | 107.9° | 109.5° |
| O4 | C9 | H92 | 106.8° | 109.5° |
| C9 | O4 | C10 | 121.8° | 117.0° |
| H91 | C9 | H92 | 113.3° | 109.5° |
| O4 | C10 | C15 | 113.5° | 120.0° |
| O4 | C10 | C11 | 127.9° | 120.1° |
| C15 | C10 | C11 | 118.6° | 119.9° |
| C10 | C15 | C14 | 120.0° | 120.0° |
| C10 | C15 | H15 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.6° | 119.9° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C13 | C12 | H12 | 120.4° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C12 | C13 | CL1 | 119.6° | 119.9° |
| C14 | C13 | CL1 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.1° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C5 | O2 | 177.5° | 179.7° |
| O1 | C7 | O2 | HO2 | 0.0° | 0.0° |
| O1 | C7 | C5 | C4 | 178.8° | 1.8° |
| O1 | C7 | C5 | C6 | 0.2° | 178.2° |
| C7 | C5 | C6 | C1 | 178.2° | 180.0° |
| C5 | C7 | O2 | HO2 | 177.3° | 179.7° |
| C7 | C5 | C4 | C3 | 178.2° | 180.0° |
| C7 | C5 | C4 | N1 | 0.7° | 0.0° |
| C7 | C5 | C4 | C6 | 178.6° | 180.0° |
| C7 | C5 | C6 | H6 | 1.8° | 0.1° |
| O2 | C7 | C5 | C4 | 3.7° | 178.5° |
| O2 | C7 | C5 | C6 | 177.7° | 1.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C6 | C1 | C2 | H2 | 177.9° | 180.0° |
| C1 | C6 | C5 | C4 | 3.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.0° |
| C1 | C2 | C3 | H3 | 177.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C2 | C1 | C6 | H6 | 177.4° | 180.0° |
| H1 | C1 | C2 | C3 | 177.9° | 179.7° |
| H1 | C1 | C2 | H2 | 2.1° | 0.2° |
| H1 | C1 | C6 | C5 | 177.4° | 179.7° |
| H1 | C1 | C6 | H6 | 2.6° | 0.2° |
| N1 | C8 | O3 | C9 | 179.5° | 179.9° |
| C8 | N1 | C4 | C3 | 23.4° | 42.8° |
| C8 | N1 | C4 | HN1 | 180.0° | 179.9° |
| C8 | N1 | C4 | C5 | 157.8° | 137.1° |
| N1 | C8 | C9 | O4 | 1.1° | 179.9° |
| N1 | C8 | C9 | H91 | 118.9° | 60.0° |
| N1 | C8 | C9 | H92 | 119.0° | 60.0° |
| O3 | C8 | N1 | C4 | 1.8° | 5.4° |
| O3 | C8 | N1 | HN1 | 178.1° | 174.5° |
| O3 | C8 | C9 | O4 | 178.5° | 0.0° |
| O3 | C8 | C9 | H91 | 61.4° | 120.1° |
| O3 | C8 | C9 | H92 | 60.6° | 120.0° |
| C9 | C8 | N1 | C4 | 178.6° | 174.5° |
| C9 | C8 | N1 | HN1 | 1.4° | 5.6° |
| C8 | C9 | O4 | H91 | 120.0° | 120.0° |
| C8 | C9 | O4 | H92 | 117.9° | 119.9° |
| C8 | C9 | H91 | H92 | 118.0° | 119.9° |
| C8 | C9 | O4 | C10 | 83.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 2.9° | 0.0° |
| C3 | C4 | N1 | C5 | 178.8° | 179.9° |
| C3 | C4 | N1 | HN1 | 156.6° | 137.1° |
| C4 | C3 | C2 | H2 | 177.8° | 179.9° |
| C3 | C4 | C5 | C6 | 3.3° | 0.0° |
| H3 | C3 | C4 | N1 | 1.7° | 0.1° |
| H3 | C3 | C2 | H2 | 2.2° | 0.0° |
| H3 | C3 | C4 | C5 | 177.1° | 180.0° |
| N1 | C4 | C5 | C6 | 177.9° | 179.9° |
| HN1 | N1 | C4 | C5 | 22.2° | 43.0° |
| C4 | C5 | C6 | H6 | 176.8° | 179.9° |
| O4 | C9 | H91 | H92 | 118.0° | 120.1° |
| C9 | O4 | C10 | C15 | 161.4° | 179.9° |
| C9 | O4 | C10 | C11 | 18.5° | 0.3° |
| H91 | C9 | O4 | C10 | 156.1° | 60.0° |
| H92 | C9 | O4 | C10 | 34.0° | 60.1° |
| O4 | C10 | C15 | C11 | 179.9° | 179.8° |
| O4 | C10 | C11 | C12 | 179.7° | 180.0° |
| O4 | C10 | C11 | H11 | 0.4° | 0.1° |
| O4 | C10 | C15 | C14 | 179.9° | 179.7° |
| O4 | C10 | C15 | H15 | 0.1° | 0.0° |
| C15 | C10 | C11 | C12 | 0.5° | 0.2° |
| C15 | C10 | C11 | H11 | 179.5° | 179.8° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | H14 | 179.9° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.5° |
| C11 | C10 | C15 | H15 | 179.8° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | CL1 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 179.6° | 179.9° |
| H11 | C11 | C12 | H12 | 0.4° | 0.0° |
| C12 | C13 | C14 | CL1 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 179.9° |
| H12 | C12 | C13 | CL1 | 0.1° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| CL1 | C13 | C14 | C15 | 179.6° | 179.7° |
| CL1 | C13 | C14 | H14 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
