O2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | C6 | doub | 1.22Å | 1.23Å | |
| N2 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | C10 | sing | 1.48Å | 1.33Å | |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.40Å | |
| C10 | O3 | sing | 1.35Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C | sing | 1.48Å | 1.42Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C9 | C11 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.35Å | |
| C7 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C11 | sing | 1.35Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N | sing | 1.48Å | 1.35Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N | O | sing | 1.22Å | 1.38Å | |
| N | O1 | doub | 1.22Å | 1.66Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | CL1 | sing | 1.74Å | 1.65Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C18 | C19 | C14 | 121.5° | 119.8° |
| C19 | C18 | H14 | 120.2° | 119.9° |
| C18 | C19 | H15 | 119.3° | 120.1° |
| C18 | C17 | C16 | 119.9° | 120.3° |
| C18 | C17 | H7 | 120.1° | 119.8° |
| C17 | C18 | H14 | 120.2° | 119.9° |
| C19 | C14 | C10 | 121.3° | 120.1° |
| C19 | C14 | C15 | 118.8° | 119.7° |
| C14 | C19 | H15 | 119.2° | 120.1° |
| C17 | C16 | C15 | 120.6° | 120.2° |
| C17 | C16 | C20 | 120.4° | 119.9° |
| C16 | C17 | H7 | 120.1° | 119.9° |
| O2 | C6 | C | 119.7° | 120.0° |
| O2 | C6 | N1 | 125.8° | 120.0° |
| C10 | N2 | C9 | 109.5° | 108.8° |
| N2 | C10 | C14 | 125.7° | 125.0° |
| N2 | C10 | O3 | 110.2° | 110.1° |
| N2 | C9 | C8 | 131.9° | 133.6° |
| N2 | C9 | C11 | 106.5° | 106.7° |
| C10 | C14 | C15 | 119.6° | 120.2° |
| C14 | C10 | O3 | 123.7° | 125.0° |
| C14 | C15 | C16 | 119.6° | 119.8° |
| C14 | C15 | H6 | 120.3° | 120.1° |
| C4 | C5 | C | 117.4° | 119.8° |
| C5 | C4 | C3 | 123.6° | 120.2° |
| C5 | C4 | H2 | 118.2° | 119.9° |
| C4 | C5 | CL1 | 125.4° | 120.1° |
| C5 | C | C6 | 123.8° | 120.1° |
| C5 | C | C1 | 118.2° | 119.7° |
| C | C5 | CL1 | 117.2° | 120.1° |
| C15 | C16 | C20 | 119.1° | 119.9° |
| C16 | C15 | H6 | 120.2° | 120.0° |
| C16 | C20 | H8 | 109.5° | 109.5° |
| C16 | C20 | H9 | 109.5° | 109.5° |
| C16 | C20 | H10 | 109.5° | 109.4° |
| C10 | O3 | C11 | 104.8° | 108.1° |
| C9 | C8 | C7 | 120.2° | 119.6° |
| C8 | C9 | C11 | 121.6° | 119.7° |
| C9 | C8 | H4 | 119.9° | 120.2° |
| C8 | C7 | N1 | 129.6° | 119.8° |
| C8 | C7 | C13 | 116.1° | 120.3° |
| C7 | C8 | H4 | 119.9° | 120.2° |
| C | C6 | N1 | 114.5° | 120.0° |
| C6 | C | C1 | 118.1° | 120.2° |
| C6 | N1 | C7 | 125.5° | 120.0° |
| C6 | N1 | H1 | 117.2° | 120.0° |
| C9 | C11 | O3 | 108.8° | 106.4° |
| C9 | C11 | C12 | 121.1° | 119.9° |
| C4 | C3 | C2 | 119.2° | 120.3° |
| C3 | C4 | H2 | 118.2° | 119.9° |
| C4 | C3 | H12 | 120.4° | 119.9° |
| C | C1 | C2 | 124.1° | 119.9° |
| C | C1 | H11 | 117.9° | 120.0° |
| N1 | C7 | C13 | 114.4° | 119.9° |
| C7 | N1 | H1 | 117.3° | 120.0° |
| C7 | C13 | C12 | 122.0° | 120.4° |
| C7 | C13 | H5 | 119.0° | 119.8° |
| O3 | C11 | C12 | 130.1° | 133.7° |
| C3 | C2 | C1 | 117.5° | 120.2° |
| C3 | C2 | N | 122.2° | 119.9° |
| C2 | C3 | H12 | 120.4° | 119.9° |
| C11 | C12 | C13 | 118.9° | 120.0° |
| C11 | C12 | H13 | 120.5° | 120.0° |
| C1 | C2 | N | 120.3° | 120.0° |
| C2 | C1 | H11 | 117.9° | 120.1° |
| C2 | N | O | 119.4° | 119.9° |
| C2 | N | O1 | 121.8° | 120.1° |
| C12 | C13 | H5 | 119.0° | 119.8° |
| C13 | C12 | H13 | 120.5° | 120.0° |
| O | N | O1 | 118.7° | 120.0° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H14 | 180.0° | 179.7° |
| C18 | C19 | C14 | H15 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 1.6° | 0.3° |
| C18 | C19 | C14 | C10 | 175.0° | 180.0° |
| C18 | C19 | C14 | C15 | 1.3° | 0.0° |
| C19 | C18 | C17 | H7 | 178.5° | 179.7° |
| C17 | C18 | C19 | C14 | 1.0° | 0.3° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | C20 | 180.0° | 180.0° |
| C17 | C18 | C19 | H15 | 179.0° | 180.0° |
| C19 | C14 | C10 | N2 | 7.9° | 0.5° |
| C19 | C14 | C10 | C15 | 173.7° | 180.0° |
| C19 | C14 | C15 | C16 | 2.9° | 0.3° |
| C19 | C14 | C10 | O3 | 179.8° | 180.0° |
| C19 | C14 | C15 | H6 | 177.1° | 180.0° |
| C14 | C19 | C18 | H14 | 179.0° | 180.0° |
| C17 | C16 | C15 | C14 | 2.4° | 0.3° |
| C17 | C16 | C15 | C20 | 179.9° | 180.0° |
| C17 | C16 | C15 | H6 | 177.6° | 180.0° |
| C17 | C16 | C20 | H8 | 89.9° | 90.0° |
| C17 | C16 | C20 | H9 | 150.1° | 150.0° |
| C17 | C16 | C20 | H10 | 30.1° | 30.0° |
| C16 | C17 | C18 | H14 | 178.4° | 180.0° |
| O2 | C6 | C | C5 | 52.0° | 0.0° |
| O2 | C6 | C | N1 | 179.7° | 179.9° |
| O2 | C6 | C | C1 | 127.2° | 180.0° |
| O2 | C6 | N1 | C7 | 3.0° | 4.3° |
| O2 | C6 | N1 | H1 | 177.1° | 175.3° |
| N2 | C10 | C14 | O3 | 172.3° | 179.5° |
| N2 | C10 | C14 | C15 | 165.8° | 179.5° |
| C10 | N2 | C9 | C8 | 180.0° | 179.7° |
| C10 | N2 | C9 | C11 | 3.4° | 0.4° |
| N2 | C10 | O3 | C11 | 2.8° | 0.4° |
| C9 | N2 | C10 | C14 | 177.2° | 179.9° |
| C9 | N2 | C10 | O3 | 4.0° | 0.5° |
| N2 | C9 | C8 | C11 | 176.1° | 179.9° |
| N2 | C9 | C8 | C7 | 178.3° | 180.0° |
| N2 | C9 | C11 | O3 | 1.7° | 0.1° |
| N2 | C9 | C11 | C12 | 178.0° | 179.8° |
| N2 | C9 | C8 | H4 | 1.7° | 0.1° |
| C10 | C14 | C15 | C16 | 176.8° | 179.7° |
| C14 | C10 | O3 | C11 | 176.2° | 180.0° |
| C10 | C14 | C15 | H6 | 3.2° | 0.0° |
| C10 | C14 | C19 | H15 | 5.0° | 0.3° |
| C14 | C15 | C16 | H6 | 180.0° | 179.7° |
| C14 | C15 | C16 | C20 | 177.7° | 179.7° |
| C15 | C14 | C10 | O3 | 6.5° | 0.0° |
| C15 | C14 | C19 | H15 | 178.7° | 179.8° |
| C4 | C5 | C | CL1 | 176.0° | 180.0° |
| C4 | C5 | C | C6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 1.1° | 0.0° |
| C5 | C4 | C3 | C2 | 1.9° | 0.3° |
| C5 | C4 | C3 | H12 | 178.1° | 179.7° |
| C5 | C | C6 | C1 | 179.1° | 180.0° |
| C5 | C | C6 | N1 | 128.3° | 179.9° |
| C | C5 | C4 | C3 | 1.7° | 0.0° |
| C5 | C | C1 | C2 | 0.8° | 0.3° |
| C | C5 | C4 | H2 | 178.3° | 179.7° |
| C5 | C | C1 | H11 | 179.2° | 179.7° |
| C15 | C16 | C17 | H7 | 179.8° | 180.0° |
| C15 | C16 | C20 | H8 | 90.0° | 90.0° |
| C15 | C16 | C20 | H9 | 30.0° | 30.0° |
| C15 | C16 | C20 | H10 | 150.0° | 150.0° |
| C20 | C16 | C15 | H6 | 2.3° | 0.0° |
| C20 | C16 | C17 | H7 | 0.1° | 0.0° |
| C16 | C20 | H8 | H9 | 120.0° | 120.0° |
| C16 | C20 | H8 | H10 | 120.0° | 120.0° |
| C16 | C20 | H9 | H10 | 120.0° | 119.9° |
| C10 | O3 | C11 | C9 | 0.7° | 0.2° |
| C10 | O3 | C11 | C12 | 179.7° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | N1 | 179.1° | 180.0° |
| C9 | C8 | C7 | C13 | 0.7° | 0.3° |
| C8 | C9 | C11 | O3 | 178.6° | 180.0° |
| C8 | C9 | C11 | C12 | 1.0° | 0.2° |
| C8 | C7 | N1 | C6 | 33.7° | 35.3° |
| C7 | C8 | C9 | C11 | 2.2° | 0.1° |
| C8 | C7 | N1 | C13 | 179.8° | 179.7° |
| C8 | C7 | C13 | C12 | 1.9° | 0.2° |
| C8 | C7 | N1 | H1 | 146.4° | 144.3° |
| C8 | C7 | C13 | H5 | 178.1° | 179.7° |
| C | C6 | N1 | C7 | 176.7° | 175.6° |
| C6 | C | C1 | C2 | 180.0° | 179.7° |
| C | C6 | N1 | H1 | 3.3° | 4.7° |
| C6 | C | C1 | H11 | 0.0° | 0.3° |
| C6 | C | C5 | CL1 | 4.3° | 0.1° |
| N1 | C6 | C | C1 | 52.5° | 0.1° |
| C6 | N1 | C7 | H1 | 180.0° | 179.6° |
| C6 | N1 | C7 | C13 | 146.1° | 144.9° |
| C9 | C11 | O3 | C12 | 179.6° | 179.9° |
| C9 | C11 | C12 | C13 | 1.6° | 0.2° |
| C11 | C9 | C8 | H4 | 177.8° | 180.0° |
| C9 | C11 | C12 | H13 | 178.4° | 179.8° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.6° |
| C4 | C3 | C2 | N | 178.3° | 180.0° |
| C3 | C4 | C5 | CL1 | 173.9° | 180.0° |
| C | C1 | C2 | C3 | 0.9° | 0.6° |
| C | C1 | C2 | H11 | 180.0° | 180.0° |
| C | C1 | C2 | N | 178.8° | 180.0° |
| C1 | C | C5 | CL1 | 174.9° | 180.0° |
| N1 | C7 | C13 | C12 | 178.3° | 180.0° |
| N1 | C7 | C8 | H4 | 0.9° | 0.1° |
| N1 | C7 | C13 | H5 | 1.7° | 0.1° |
| C7 | C13 | C12 | C11 | 3.1° | 0.0° |
| C7 | C13 | C12 | H5 | 180.0° | 179.9° |
| C13 | C7 | N1 | H1 | 33.8° | 35.5° |
| C13 | C7 | C8 | H4 | 179.3° | 179.8° |
| C7 | C13 | C12 | H13 | 176.9° | 180.0° |
| O3 | C11 | C12 | C13 | 178.8° | 179.9° |
| O3 | C11 | C12 | H13 | 1.2° | 0.1° |
| C3 | C2 | C1 | N | 179.7° | 179.4° |
| C3 | C2 | N | O | 3.3° | 179.4° |
| C3 | C2 | N | O1 | 179.9° | 0.6° |
| C2 | C3 | C4 | H2 | 178.1° | 180.0° |
| C3 | C2 | C1 | H11 | 179.0° | 179.4° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 176.9° | 179.9° |
| C1 | C2 | N | O | 176.3° | 0.0° |
| C1 | C2 | N | O1 | 0.5° | 180.0° |
| C1 | C2 | C3 | H12 | 178.6° | 179.4° |
| C2 | N | O | O1 | 176.9° | 180.0° |
| N | C2 | C1 | H11 | 1.3° | 0.0° |
| N | C2 | C3 | H12 | 1.8° | 0.0° |
| H2 | C4 | C3 | H12 | 1.9° | 0.1° |
| H2 | C4 | C5 | CL1 | 6.1° | 0.3° |
| H5 | C13 | C12 | H13 | 3.1° | 0.1° |
| H7 | C17 | C18 | H14 | 1.6° | 0.1° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H14 | C18 | C19 | H15 | 1.0° | 0.3° |
