O0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.47Å | |
| C21 | C18 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | C7 | doub | 1.22Å | 1.22Å | |
| N3 | C11 | doub | 1.31Å | 1.29Å | Aromatic |
| N3 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C11 | sing | 1.48Å | 1.44Å | |
| C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.49Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| C10 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.40Å | 1.40Å | |
| C8 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | C12 | sing | 1.35Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.48Å | 1.47Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N | O2 | doub | 1.22Å | 1.22Å | |
| N | O | sing | 1.22Å | 1.22Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | CL1 | sing | 1.74Å | 1.69Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.7° | 120.2° |
| C17 | C16 | C15 | 120.0° | 119.8° |
| C16 | C17 | H5 | 119.6° | 119.9° |
| C17 | C16 | H16 | 120.0° | 120.1° |
| C17 | C18 | C21 | 120.0° | 119.9° |
| C17 | C18 | C19 | 119.0° | 120.3° |
| C18 | C17 | H5 | 119.7° | 119.9° |
| C22 | C21 | C18 | 114.7° | 109.5° |
| C22 | C21 | H7 | 108.1° | 109.5° |
| C22 | C21 | H8 | 108.1° | 109.4° |
| C21 | C22 | H9 | 109.5° | 109.4° |
| C21 | C22 | H10 | 109.5° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C18 | C19 | 120.9° | 119.8° |
| C18 | C21 | H7 | 108.1° | 109.5° |
| C18 | C21 | H8 | 108.2° | 109.5° |
| C16 | C15 | C11 | 118.7° | 120.1° |
| C16 | C15 | C20 | 120.0° | 119.7° |
| C15 | C16 | H16 | 120.0° | 120.1° |
| C18 | C19 | C20 | 121.2° | 120.1° |
| C18 | C19 | H17 | 119.4° | 119.9° |
| O3 | C7 | C3 | 120.4° | 120.0° |
| O3 | C7 | N2 | 125.4° | 120.0° |
| C11 | N3 | C10 | 103.9° | 108.8° |
| N3 | C11 | C15 | 126.5° | 125.0° |
| N3 | C11 | O4 | 115.8° | 110.1° |
| N3 | C10 | C9 | 131.5° | 133.6° |
| N3 | C10 | C12 | 108.6° | 106.7° |
| C11 | C15 | C20 | 120.9° | 120.2° |
| C15 | C11 | O4 | 117.6° | 124.9° |
| C15 | C20 | C19 | 119.0° | 119.9° |
| C15 | C20 | H6 | 120.5° | 120.1° |
| C19 | C20 | H6 | 120.5° | 120.0° |
| C20 | C19 | H17 | 119.4° | 120.0° |
| C5 | C4 | C3 | 119.4° | 119.9° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C4 | C5 | H2 | 119.3° | 120.0° |
| C5 | C4 | CL1 | 120.9° | 120.1° |
| C4 | C3 | C7 | 119.9° | 120.2° |
| C4 | C3 | C2 | 120.1° | 119.6° |
| C3 | C4 | CL1 | 119.7° | 120.1° |
| C11 | O4 | C12 | 103.5° | 108.1° |
| C10 | C9 | C8 | 116.7° | 119.6° |
| C9 | C10 | C12 | 119.9° | 119.7° |
| C10 | C9 | H14 | 121.7° | 120.2° |
| C9 | C8 | N2 | 122.0° | 119.8° |
| C9 | C8 | C14 | 123.0° | 120.3° |
| C8 | C9 | H14 | 121.7° | 120.2° |
| C3 | C7 | N2 | 114.3° | 120.0° |
| C7 | C3 | C2 | 120.1° | 120.2° |
| C7 | N2 | C8 | 128.8° | 120.0° |
| C7 | N2 | H13 | 115.6° | 120.0° |
| C10 | C12 | O4 | 108.1° | 106.3° |
| C10 | C12 | C13 | 123.8° | 119.9° |
| C5 | C6 | C1 | 119.2° | 120.3° |
| C6 | C5 | H2 | 119.4° | 119.9° |
| C5 | C6 | H3 | 120.4° | 119.9° |
| C3 | C2 | C1 | 119.4° | 119.9° |
| C3 | C2 | H12 | 120.3° | 120.0° |
| N2 | C8 | C14 | 114.9° | 119.9° |
| C8 | N2 | H13 | 115.6° | 120.0° |
| C8 | C14 | C13 | 119.9° | 120.4° |
| C8 | C14 | H15 | 120.0° | 119.8° |
| C6 | C1 | C2 | 120.5° | 120.2° |
| C6 | C1 | N | 118.3° | 119.9° |
| C1 | C6 | H3 | 120.4° | 119.8° |
| O4 | C12 | C13 | 128.1° | 133.7° |
| C12 | C13 | C14 | 116.7° | 120.0° |
| C12 | C13 | H4 | 121.6° | 120.0° |
| C2 | C1 | N | 121.0° | 119.9° |
| C1 | C2 | H12 | 120.3° | 120.1° |
| C1 | N | O2 | 118.4° | 120.0° |
| C1 | N | O | 119.4° | 120.0° |
| C14 | C13 | H4 | 121.7° | 120.0° |
| C13 | C14 | H15 | 120.1° | 119.8° |
| O2 | N | O | 122.1° | 120.0° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.4° | 109.4° |
| H9 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C21 | 174.9° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 3.3° | 0.2° |
| C17 | C16 | C15 | C11 | 175.9° | 180.0° |
| C17 | C16 | C15 | C20 | 1.9° | 0.2° |
| C17 | C18 | C21 | C22 | 78.7° | 90.0° |
| C17 | C18 | C21 | C19 | 178.1° | 179.7° |
| C18 | C17 | C16 | C15 | 1.1° | 0.0° |
| C17 | C18 | C19 | C20 | 2.7° | 0.3° |
| C17 | C18 | C21 | H7 | 42.1° | 30.0° |
| C17 | C18 | C21 | H8 | 160.6° | 150.0° |
| C18 | C17 | C16 | H16 | 178.9° | 180.0° |
| C17 | C18 | C19 | H17 | 177.4° | 180.0° |
| C22 | C21 | C18 | H7 | 120.8° | 120.0° |
| C22 | C21 | C18 | H8 | 120.8° | 120.0° |
| C22 | C21 | C18 | C19 | 103.2° | 89.7° |
| C22 | C21 | H7 | H8 | 117.6° | 119.9° |
| C21 | C22 | H9 | H10 | 120.0° | 120.0° |
| C21 | C22 | H9 | H11 | 120.0° | 120.0° |
| C21 | C22 | H10 | H11 | 120.0° | 120.1° |
| C21 | C18 | C19 | C20 | 175.5° | 180.0° |
| C21 | C18 | C17 | H5 | 5.2° | 0.0° |
| C18 | C21 | H7 | H8 | 117.6° | 120.0° |
| C18 | C21 | C22 | H9 | 180.0° | 60.0° |
| C18 | C21 | C22 | H10 | 60.0° | 60.0° |
| C18 | C21 | C22 | H11 | 60.0° | 180.0° |
| C21 | C18 | C19 | H17 | 4.5° | 0.2° |
| C16 | C15 | C11 | N3 | 5.4° | 0.2° |
| C16 | C15 | C11 | C20 | 173.9° | 179.8° |
| C16 | C15 | C20 | C19 | 2.5° | 0.2° |
| C16 | C15 | C11 | O4 | 174.0° | 179.7° |
| C15 | C16 | C17 | H5 | 178.9° | 180.0° |
| C16 | C15 | C20 | H6 | 177.5° | 179.7° |
| C18 | C19 | C20 | C15 | 0.2° | 0.1° |
| C18 | C19 | C20 | H17 | 180.0° | 179.7° |
| C19 | C18 | C17 | H5 | 176.7° | 179.7° |
| C18 | C19 | C20 | H6 | 179.8° | 180.0° |
| C19 | C18 | C21 | H7 | 136.0° | 150.3° |
| C19 | C18 | C21 | H8 | 17.6° | 30.3° |
| O3 | C7 | C3 | C4 | 53.0° | 0.0° |
| O3 | C7 | C3 | N2 | 179.1° | 180.0° |
| O3 | C7 | C3 | C2 | 127.2° | 180.0° |
| O3 | C7 | N2 | C8 | 8.1° | 4.6° |
| O3 | C7 | N2 | H13 | 171.9° | 175.4° |
| N3 | C11 | C15 | O4 | 179.4° | 179.9° |
| N3 | C11 | C15 | C20 | 179.3° | 180.0° |
| C11 | N3 | C10 | C9 | 178.9° | 180.0° |
| C11 | N3 | C10 | C12 | 1.2° | 0.0° |
| N3 | C11 | O4 | C12 | 0.5° | 0.0° |
| C10 | N3 | C11 | C15 | 179.5° | 180.0° |
| C10 | N3 | C11 | O4 | 1.1° | 0.0° |
| N3 | C10 | C9 | C12 | 179.8° | 179.9° |
| N3 | C10 | C9 | C8 | 178.4° | 179.9° |
| N3 | C10 | C12 | O4 | 1.0° | 0.0° |
| N3 | C10 | C12 | C13 | 179.7° | 180.0° |
| N3 | C10 | C9 | H14 | 1.5° | 0.1° |
| C11 | C15 | C20 | C19 | 176.3° | 180.0° |
| C15 | C11 | O4 | C12 | 180.0° | 179.9° |
| C11 | C15 | C20 | H6 | 3.7° | 0.1° |
| C11 | C15 | C16 | H16 | 4.1° | 0.0° |
| C15 | C20 | C19 | H6 | 180.0° | 179.9° |
| C20 | C15 | C11 | O4 | 0.1° | 0.1° |
| C20 | C15 | C16 | H16 | 178.1° | 179.8° |
| C15 | C20 | C19 | H17 | 179.8° | 179.8° |
| C5 | C4 | C3 | CL1 | 179.0° | 179.7° |
| C5 | C4 | C3 | C7 | 179.1° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C4 | C3 | C7 | C2 | 179.9° | 180.0° |
| C4 | C3 | C7 | N2 | 126.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | C3 | C2 | C1 | 2.7° | 0.0° |
| C3 | C4 | C5 | H2 | 179.6° | 180.0° |
| C4 | C3 | C2 | H12 | 177.3° | 180.0° |
| C11 | O4 | C12 | C10 | 0.3° | 0.0° |
| C11 | O4 | C12 | C13 | 179.6° | 180.0° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C10 | C9 | C8 | N2 | 179.8° | 179.9° |
| C10 | C9 | C8 | C14 | 2.5° | 0.0° |
| C9 | C10 | C12 | O4 | 179.2° | 180.0° |
| C9 | C10 | C12 | C13 | 0.1° | 0.0° |
| C9 | C8 | N2 | C7 | 19.9° | 35.2° |
| C8 | C9 | C10 | C12 | 1.4° | 0.0° |
| C9 | C8 | N2 | C14 | 177.5° | 180.0° |
| C9 | C8 | C14 | C13 | 2.3° | 0.0° |
| C9 | C8 | N2 | H13 | 160.1° | 144.8° |
| C9 | C8 | C14 | H15 | 177.6° | 179.9° |
| C3 | C7 | N2 | C8 | 172.9° | 175.4° |
| C7 | C3 | C2 | C1 | 177.1° | 180.0° |
| C7 | C3 | C2 | H12 | 2.9° | 0.1° |
| C3 | C7 | N2 | H13 | 7.2° | 4.6° |
| C7 | C3 | C4 | CL1 | 0.1° | 0.3° |
| N2 | C7 | C3 | C2 | 53.8° | 0.0° |
| C7 | N2 | C8 | H13 | 180.0° | 180.0° |
| C7 | N2 | C8 | C14 | 157.6° | 144.9° |
| C10 | C12 | O4 | C13 | 179.2° | 180.0° |
| C10 | C12 | C13 | C14 | 0.1° | 0.0° |
| C10 | C12 | C13 | H4 | 179.9° | 179.9° |
| C12 | C10 | C9 | H14 | 178.6° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 2.4° | 0.1° |
| C5 | C6 | C1 | N | 178.2° | 180.0° |
| C6 | C5 | C4 | CL1 | 178.6° | 179.7° |
| C3 | C2 | C1 | C6 | 3.5° | 0.1° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | N | 179.3° | 180.0° |
| C2 | C3 | C4 | CL1 | 179.8° | 179.7° |
| N2 | C8 | C14 | C13 | 179.8° | 180.0° |
| N2 | C8 | C9 | H14 | 0.2° | 0.1° |
| N2 | C8 | C14 | H15 | 0.2° | 0.1° |
| C8 | C14 | C13 | C12 | 0.9° | 0.0° |
| C8 | C14 | C13 | H15 | 180.0° | 179.9° |
| C8 | C14 | C13 | H4 | 179.1° | 179.9° |
| C14 | C8 | N2 | H13 | 22.4° | 35.1° |
| C14 | C8 | C9 | H14 | 177.5° | 180.0° |
| C6 | C1 | C2 | N | 175.7° | 179.9° |
| C6 | C1 | N | O2 | 2.3° | 0.0° |
| C6 | C1 | N | O | 175.9° | 179.7° |
| C1 | C6 | C5 | H2 | 179.6° | 180.0° |
| C6 | C1 | C2 | H12 | 176.5° | 180.0° |
| O4 | C12 | C13 | C14 | 179.3° | 180.0° |
| O4 | C12 | C13 | H4 | 0.7° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H15 | 179.1° | 179.9° |
| C2 | C1 | N | O2 | 173.6° | 179.9° |
| C2 | C1 | N | O | 8.3° | 0.2° |
| C2 | C1 | C6 | H3 | 177.6° | 180.0° |
| C1 | N | O2 | O | 178.1° | 179.7° |
| N | C1 | C6 | H3 | 1.8° | 0.1° |
| N | C1 | C2 | H12 | 0.7° | 0.1° |
| H2 | C5 | C6 | H3 | 0.4° | 0.1° |
| H2 | C5 | C4 | CL1 | 1.4° | 0.3° |
| H4 | C13 | C14 | H15 | 0.9° | 0.2° |
| H5 | C17 | C16 | H16 | 1.1° | 0.1° |
| H6 | C20 | C19 | H17 | 0.2° | 0.3° |
| H7 | C21 | C22 | H9 | 59.2° | 60.0° |
| H7 | C21 | C22 | H10 | 60.8° | 180.0° |
| H7 | C21 | C22 | H11 | 179.3° | 60.0° |
| H8 | C21 | C22 | H9 | 59.2° | 180.0° |
| H8 | C21 | C22 | H10 | 179.2° | 60.1° |
| H8 | C21 | C22 | H11 | 60.8° | 60.0° |
| H9 | C22 | H10 | H11 | 120.0° | 120.0° |
