0T6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O2 | sing | 1.43Å | 1.42Å | |
| C17 | O1 | sing | 1.43Å | 1.43Å | |
| O2 | C14 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.38Å | |
| C16 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.42Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.74Å | |
| N2 | N1 | doub | 1.29Å | 1.26Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.46Å | |
| N1 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O2 | C14 | 120.1° | 117.0° |
| O2 | C18 | H13 | 109.5° | 109.5° |
| O2 | C18 | H14 | 109.5° | 109.5° |
| O2 | C18 | H15 | 109.5° | 109.5° |
| C17 | O1 | C16 | 120.3° | 117.0° |
| O1 | C17 | H10 | 109.5° | 109.5° |
| O1 | C17 | H11 | 109.5° | 109.5° |
| O1 | C17 | H12 | 109.5° | 109.4° |
| O2 | C14 | C15 | 129.1° | 119.8° |
| O2 | C14 | C13 | 111.2° | 119.7° |
| C14 | C15 | C16 | 120.5° | 120.4° |
| C15 | C14 | C13 | 119.7° | 120.5° |
| C14 | C15 | H9 | 119.7° | 119.8° |
| C15 | C16 | O1 | 125.9° | 120.1° |
| C15 | C16 | C4 | 119.3° | 119.7° |
| C16 | C15 | H9 | 119.8° | 119.8° |
| C14 | C13 | C5 | 120.6° | 119.9° |
| C14 | C13 | H8 | 119.7° | 120.1° |
| O1 | C16 | C4 | 114.8° | 120.2° |
| C16 | C4 | C5 | 119.4° | 119.5° |
| C16 | C4 | N2 | 119.2° | 121.1° |
| C13 | C5 | C4 | 120.5° | 120.1° |
| C13 | C5 | N3 | 123.7° | 121.7° |
| C5 | C13 | H8 | 119.7° | 120.0° |
| C5 | C4 | N2 | 121.4° | 119.4° |
| C4 | C5 | N3 | 115.8° | 118.2° |
| C4 | N2 | N1 | 119.4° | 121.6° |
| C5 | N3 | C6 | 134.2° | 134.5° |
| C5 | N3 | C3 | 118.6° | 118.3° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C11 | C10 | C9 | 119.9° | 120.3° |
| C11 | C10 | H6 | 120.0° | 119.9° |
| C10 | C11 | H7 | 120.2° | 119.9° |
| C11 | C12 | CL1 | 119.3° | 120.1° |
| C11 | C12 | C7 | 120.8° | 119.8° |
| C12 | C11 | H7 | 120.1° | 119.9° |
| CL1 | C12 | C7 | 119.9° | 120.1° |
| N2 | N1 | C3 | 122.6° | 122.2° |
| C10 | C9 | C8 | 120.4° | 120.2° |
| C10 | C9 | H5 | 119.8° | 119.9° |
| C9 | C10 | H6 | 120.1° | 119.8° |
| C12 | C7 | C8 | 118.9° | 119.7° |
| C12 | C7 | C6 | 120.2° | 120.1° |
| C6 | N3 | C3 | 107.2° | 107.2° |
| N3 | C6 | C7 | 127.6° | 125.6° |
| N3 | C6 | N4 | 110.2° | 108.8° |
| N3 | C3 | N1 | 122.1° | 120.3° |
| N3 | C3 | C2 | 105.5° | 106.1° |
| C9 | C8 | C7 | 120.2° | 119.8° |
| C9 | C8 | H4 | 119.9° | 120.1° |
| C8 | C9 | H5 | 119.8° | 119.9° |
| C8 | C7 | C6 | 120.9° | 120.1° |
| C7 | C8 | H4 | 119.9° | 120.1° |
| C7 | C6 | N4 | 122.2° | 125.6° |
| N1 | C3 | C2 | 132.4° | 133.6° |
| C6 | N4 | C2 | 106.7° | 109.9° |
| C3 | C2 | N4 | 110.5° | 108.0° |
| C3 | C2 | C1 | 128.2° | 126.0° |
| N4 | C2 | C1 | 121.3° | 126.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H10 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | O2 | C14 | C15 | 7.8° | 0.0° |
| C18 | O2 | C14 | C13 | 172.7° | 180.0° |
| O2 | C18 | H13 | H14 | 120.0° | 120.0° |
| O2 | C18 | H13 | H15 | 120.0° | 120.0° |
| O2 | C18 | H14 | H15 | 120.0° | 120.0° |
| C17 | O1 | C16 | C15 | 16.6° | 0.1° |
| C17 | O1 | C16 | C4 | 163.5° | 180.0° |
| O1 | C17 | H10 | H11 | 120.0° | 120.0° |
| O1 | C17 | H10 | H12 | 120.0° | 120.0° |
| O1 | C17 | H11 | H12 | 120.0° | 120.0° |
| O2 | C14 | C15 | C13 | 179.5° | 180.0° |
| O2 | C14 | C15 | C16 | 180.0° | 180.0° |
| O2 | C14 | C13 | C5 | 180.0° | 180.0° |
| O2 | C14 | C13 | H8 | 0.0° | 0.0° |
| O2 | C14 | C15 | H9 | 0.0° | 0.0° |
| C14 | O2 | C18 | H13 | 180.0° | 60.0° |
| C14 | O2 | C18 | H14 | 60.0° | 60.1° |
| C14 | O2 | C18 | H15 | 60.0° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | O1 | 179.8° | 180.0° |
| C14 | C15 | C16 | C4 | 0.3° | 0.1° |
| C15 | C14 | C13 | C5 | 0.4° | 0.0° |
| C15 | C14 | C13 | H8 | 179.6° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.1° |
| C15 | C16 | O1 | C4 | 179.9° | 179.9° |
| C15 | C16 | C4 | C5 | 0.1° | 0.0° |
| C15 | C16 | C4 | N2 | 180.0° | 179.9° |
| C14 | C13 | C5 | H8 | 180.0° | 180.0° |
| C14 | C13 | C5 | C4 | 0.1° | 0.0° |
| C14 | C13 | C5 | N3 | 179.5° | 180.0° |
| C13 | C14 | C15 | H9 | 179.5° | 180.0° |
| O1 | C16 | C4 | C5 | 180.0° | 180.0° |
| O1 | C16 | C4 | N2 | 0.1° | 0.0° |
| O1 | C16 | C15 | H9 | 0.3° | 0.1° |
| C16 | O1 | C17 | H10 | 180.0° | 60.0° |
| C16 | O1 | C17 | H11 | 60.0° | 60.0° |
| C16 | O1 | C17 | H12 | 60.0° | 180.0° |
| C16 | C4 | C5 | C13 | 0.1° | 0.0° |
| C16 | C4 | C5 | N2 | 179.9° | 180.0° |
| C16 | C4 | C5 | N3 | 179.7° | 180.0° |
| C16 | C4 | N2 | N1 | 179.9° | 179.9° |
| C4 | C16 | C15 | H9 | 179.6° | 180.0° |
| C13 | C5 | C4 | N3 | 179.7° | 180.0° |
| C13 | C5 | C4 | N2 | 179.9° | 180.0° |
| C13 | C5 | N3 | C6 | 0.2° | 0.0° |
| C13 | C5 | N3 | C3 | 179.8° | 180.0° |
| C5 | C4 | N2 | N1 | 0.0° | 0.1° |
| C4 | C5 | N3 | C6 | 179.9° | 180.0° |
| C4 | C5 | N3 | C3 | 0.2° | 0.0° |
| C4 | C5 | C13 | H8 | 179.9° | 180.0° |
| N2 | C4 | C5 | N3 | 0.2° | 0.0° |
| C4 | N2 | N1 | C3 | 0.2° | 0.1° |
| C5 | N3 | C6 | C3 | 180.0° | 180.0° |
| C5 | N3 | C6 | C7 | 0.2° | 0.0° |
| C5 | N3 | C3 | N1 | 0.0° | 0.0° |
| C5 | N3 | C6 | N4 | 179.7° | 179.7° |
| C5 | N3 | C3 | C2 | 179.8° | 180.0° |
| N3 | C5 | C13 | H8 | 0.5° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C10 | C11 | C12 | CL1 | 179.6° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.3° | 0.5° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H5 | 179.9° | 180.0° |
| C11 | C12 | CL1 | C7 | 179.4° | 179.4° |
| C12 | C11 | C10 | C9 | 0.1° | 0.2° |
| C11 | C12 | C7 | C8 | 0.7° | 0.6° |
| C11 | C12 | C7 | C6 | 179.8° | 179.7° |
| C12 | C11 | C10 | H6 | 179.9° | 179.8° |
| CL1 | C12 | C7 | C8 | 180.0° | 180.0° |
| CL1 | C12 | C7 | C6 | 0.9° | 0.3° |
| CL1 | C12 | C11 | H7 | 0.4° | 0.3° |
| N2 | N1 | C3 | N3 | 0.2° | 0.1° |
| N2 | N1 | C3 | C2 | 179.9° | 180.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.0° |
| C10 | C9 | C8 | H4 | 179.6° | 179.9° |
| C9 | C10 | C11 | H7 | 179.9° | 180.0° |
| C12 | C7 | C6 | N3 | 66.7° | 89.9° |
| C12 | C7 | C8 | C9 | 0.7° | 0.3° |
| C12 | C7 | C8 | C6 | 179.1° | 179.7° |
| C12 | C7 | C6 | N4 | 112.7° | 89.9° |
| C12 | C7 | C8 | H4 | 179.2° | 179.8° |
| C7 | C12 | C11 | H7 | 179.8° | 179.7° |
| N3 | C6 | C7 | C8 | 114.2° | 89.8° |
| N3 | C6 | C7 | N4 | 179.4° | 179.8° |
| C6 | N3 | C3 | N1 | 180.0° | 180.0° |
| C6 | N3 | C3 | C2 | 0.2° | 0.0° |
| N3 | C6 | N4 | C2 | 0.2° | 0.4° |
| C3 | N3 | C6 | C7 | 179.7° | 180.0° |
| N3 | C3 | N1 | C2 | 179.7° | 180.0° |
| C3 | N3 | C6 | N4 | 0.2° | 0.2° |
| N3 | C3 | C2 | N4 | 0.1° | 0.3° |
| N3 | C3 | C2 | C1 | 179.8° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H6 | 179.9° | 180.0° |
| C8 | C7 | C6 | N4 | 66.3° | 90.4° |
| C7 | C8 | C9 | H5 | 179.7° | 180.0° |
| C7 | C6 | N4 | C2 | 179.7° | 179.8° |
| C6 | C7 | C8 | H4 | 0.2° | 0.1° |
| N1 | C3 | C2 | N4 | 179.8° | 179.8° |
| N1 | C3 | C2 | C1 | 0.5° | 0.1° |
| C6 | N4 | C2 | C3 | 0.1° | 0.4° |
| C6 | N4 | C2 | C1 | 179.6° | 179.9° |
| C3 | C2 | N4 | C1 | 179.7° | 179.7° |
| C3 | C2 | C1 | H1 | 179.6° | 90.0° |
| C3 | C2 | C1 | H2 | 60.4° | 150.0° |
| C3 | C2 | C1 | H3 | 59.6° | 30.0° |
| N4 | C2 | C1 | H1 | 0.0° | 90.3° |
| N4 | C2 | C1 | H2 | 120.0° | 29.7° |
| N4 | C2 | C1 | H3 | 120.0° | 149.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C9 | H5 | 0.4° | 0.0° |
| H5 | C9 | C10 | H6 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 0.2° | 0.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
