R0Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C12 | sing | 1.35Å | 1.36Å | |
| C | O | sing | 1.45Å | 1.45Å | |
| C1 | O | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| C2 | N | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C12 | C3 | sing | 1.51Å | 1.54Å | |
| C12 | O3 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C11 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | O2 | sing | 1.43Å | 1.45Å | |
| C6 | O2 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.6° | 119.5° |
| C17 | C18 | C19 | 120.7° | 121.1° |
| C18 | C17 | H10 | 119.7° | 120.2° |
| C17 | C18 | H19 | 119.7° | 119.4° |
| C17 | C16 | C15 | 123.2° | 122.0° |
| C17 | C16 | C21 | 119.0° | 119.3° |
| C16 | C17 | H10 | 119.7° | 120.2° |
| C18 | C19 | C20 | 120.6° | 121.0° |
| C18 | C19 | H18 | 119.7° | 119.5° |
| C19 | C18 | H19 | 119.7° | 119.4° |
| C16 | C15 | N2 | 124.2° | 120.3° |
| C15 | C16 | C21 | 117.8° | 118.7° |
| C16 | C15 | H9 | 117.9° | 119.8° |
| C15 | N2 | C14 | 117.6° | 122.8° |
| N2 | C15 | H9 | 117.9° | 119.9° |
| C16 | C21 | C20 | 118.1° | 119.6° |
| C16 | C21 | C13 | 118.0° | 118.2° |
| C19 | C20 | C21 | 121.0° | 119.5° |
| C19 | C20 | H11 | 119.5° | 120.3° |
| C20 | C19 | H18 | 119.7° | 119.5° |
| N2 | C14 | C13 | 125.1° | 121.7° |
| N2 | C14 | H20 | 117.5° | 119.1° |
| C20 | C21 | C13 | 123.9° | 122.2° |
| C21 | C20 | H11 | 119.5° | 120.2° |
| C21 | C13 | C14 | 117.3° | 118.4° |
| C21 | C13 | N1 | 118.7° | 120.8° |
| O1 | C1 | O | 124.6° | 120.0° |
| O1 | C1 | N | 124.6° | 119.9° |
| C14 | C13 | N1 | 123.8° | 120.8° |
| C13 | C14 | H20 | 117.4° | 119.2° |
| C13 | N1 | C12 | 124.9° | 120.0° |
| C13 | N1 | H1 | 117.6° | 120.0° |
| N1 | C12 | C3 | 117.5° | 120.0° |
| N1 | C12 | O3 | 121.8° | 120.0° |
| C12 | N1 | H1 | 117.5° | 120.0° |
| C | O | C1 | 115.9° | 117.0° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| O | C1 | N | 110.9° | 120.0° |
| C1 | N | C2 | 123.3° | 120.0° |
| C1 | N | H14 | 118.4° | 120.0° |
| N | C2 | C3 | 112.7° | 109.5° |
| N | C2 | H12 | 108.7° | 109.5° |
| N | C2 | H13 | 108.7° | 109.5° |
| C2 | N | H14 | 118.3° | 120.0° |
| C2 | C3 | C12 | 114.2° | 109.4° |
| C2 | C3 | C4 | 105.3° | 109.4° |
| C2 | C3 | C11 | 109.6° | 109.5° |
| C3 | C2 | H12 | 108.7° | 109.5° |
| C3 | C2 | H13 | 108.7° | 109.4° |
| C3 | C12 | O3 | 120.7° | 120.0° |
| C12 | C3 | C4 | 107.6° | 109.4° |
| C12 | C3 | C11 | 110.9° | 109.4° |
| C4 | C3 | C11 | 109.0° | 109.7° |
| C3 | C4 | C5 | 111.9° | 108.3° |
| C3 | C4 | H2 | 108.9° | 109.7° |
| C3 | C4 | H3 | 108.8° | 109.8° |
| C3 | C11 | C10 | 120.0° | 118.7° |
| C3 | C11 | C6 | 121.8° | 121.4° |
| C4 | C5 | O2 | 113.6° | 108.4° |
| C5 | C4 | H2 | 108.8° | 109.7° |
| C5 | C4 | H3 | 108.9° | 109.6° |
| C4 | C5 | H4 | 108.4° | 109.7° |
| C4 | C5 | H5 | 108.4° | 109.7° |
| C10 | C11 | C6 | 118.2° | 119.8° |
| C11 | C10 | C9 | 119.5° | 120.3° |
| C11 | C10 | H8 | 120.2° | 119.8° |
| C11 | C6 | O2 | 123.4° | 121.8° |
| C11 | C6 | C7 | 121.5° | 119.7° |
| C10 | C9 | CL | 118.9° | 120.0° |
| C10 | C9 | C8 | 121.9° | 119.9° |
| C9 | C10 | H8 | 120.2° | 119.8° |
| C5 | O2 | C6 | 117.4° | 117.9° |
| O2 | C5 | H4 | 108.4° | 109.6° |
| O2 | C5 | H5 | 108.5° | 109.7° |
| O2 | C6 | C7 | 114.9° | 118.5° |
| C6 | C7 | C8 | 119.4° | 120.2° |
| C6 | C7 | H6 | 120.3° | 119.9° |
| CL | C9 | C8 | 119.1° | 120.0° |
| C9 | C8 | C7 | 119.4° | 119.9° |
| C9 | C8 | H7 | 120.3° | 120.1° |
| C8 | C7 | H6 | 120.3° | 119.9° |
| C7 | C8 | H7 | 120.3° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.7° |
| H4 | C5 | H5 | 109.5° | 109.7° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.4° | 180.0° |
| C18 | C17 | C16 | C21 | 0.3° | 0.1° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.1° |
| C17 | C16 | C15 | C21 | 179.7° | 180.0° |
| C17 | C16 | C15 | N2 | 179.9° | 179.7° |
| C17 | C16 | C21 | C20 | 0.1° | 0.0° |
| C17 | C16 | C21 | C13 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 0.2° | 0.0° |
| C16 | C17 | C18 | H19 | 179.5° | 180.0° |
| C18 | C19 | C20 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C17 | H10 | 179.6° | 180.0° |
| C18 | C19 | C20 | H11 | 179.7° | 179.9° |
| C16 | C15 | N2 | H9 | 180.0° | 179.7° |
| C16 | C15 | N2 | C14 | 0.5° | 0.3° |
| C15 | C16 | C21 | C20 | 179.8° | 180.0° |
| C15 | C16 | C21 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H10 | 0.6° | 0.1° |
| N2 | C15 | C16 | C21 | 0.4° | 0.3° |
| C15 | N2 | C14 | C13 | 0.5° | 0.1° |
| C15 | N2 | C14 | H20 | 179.5° | 180.0° |
| C16 | C21 | C20 | C19 | 0.4° | 0.0° |
| C16 | C21 | C20 | C13 | 180.0° | 180.0° |
| C16 | C21 | C13 | C14 | 0.2° | 0.3° |
| C16 | C21 | C13 | N1 | 174.9° | 180.0° |
| C21 | C16 | C15 | H9 | 179.6° | 180.0° |
| C21 | C16 | C17 | H10 | 179.7° | 179.9° |
| C16 | C21 | C20 | H11 | 179.6° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C13 | 179.7° | 180.0° |
| C20 | C19 | C18 | H19 | 179.9° | 180.0° |
| N2 | C14 | C13 | C21 | 0.3° | 0.2° |
| N2 | C14 | C13 | H20 | 180.0° | 179.9° |
| N2 | C14 | C13 | N1 | 174.5° | 180.0° |
| C14 | N2 | C15 | H9 | 179.5° | 179.9° |
| C20 | C21 | C13 | C14 | 179.8° | 179.8° |
| C20 | C21 | C13 | N1 | 5.1° | 0.0° |
| C21 | C20 | C19 | H18 | 179.7° | 180.0° |
| C21 | C13 | C14 | N1 | 174.8° | 179.8° |
| C21 | C13 | N1 | C12 | 97.9° | 173.1° |
| C21 | C13 | N1 | H1 | 82.1° | 7.3° |
| C13 | C21 | C20 | H11 | 0.4° | 0.0° |
| C21 | C13 | C14 | H20 | 179.6° | 179.7° |
| O1 | C1 | O | C | 8.0° | 0.0° |
| O1 | C1 | O | N | 179.4° | 179.9° |
| O1 | C1 | N | C2 | 0.7° | 0.0° |
| O1 | C1 | N | H14 | 179.3° | 180.0° |
| C14 | C13 | N1 | C12 | 76.9° | 7.2° |
| C14 | C13 | N1 | H1 | 103.1° | 172.5° |
| C13 | N1 | C12 | H1 | 180.0° | 179.7° |
| C13 | N1 | C12 | C3 | 178.6° | 177.5° |
| C13 | N1 | C12 | O3 | 0.1° | 2.4° |
| N1 | C13 | C14 | H20 | 5.5° | 0.1° |
| N1 | C12 | C3 | C2 | 30.4° | 54.3° |
| N1 | C12 | C3 | O3 | 178.5° | 179.9° |
| N1 | C12 | C3 | C4 | 86.1° | 174.1° |
| N1 | C12 | C3 | C11 | 154.8° | 65.7° |
| C | O | C1 | N | 171.4° | 180.0° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| O | C | H15 | H17 | 120.0° | 120.0° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| O | C1 | N | C2 | 179.9° | 180.0° |
| O | C1 | N | H14 | 0.1° | 0.0° |
| C1 | O | C | H15 | 180.0° | 60.0° |
| C1 | O | C | H16 | 60.0° | 180.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| C1 | N | C2 | H14 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 164.7° | 175.3° |
| C1 | N | C2 | H12 | 74.9° | 64.7° |
| C1 | N | C2 | H13 | 44.2° | 55.3° |
| N | C2 | C3 | H12 | 120.5° | 120.0° |
| N | C2 | C3 | H13 | 120.5° | 120.0° |
| N | C2 | C3 | C12 | 176.8° | 65.4° |
| N | C2 | C3 | C4 | 65.4° | 54.5° |
| N | C2 | C3 | C11 | 51.7° | 174.7° |
| N | C2 | H12 | H13 | 118.5° | 120.0° |
| C2 | C3 | C12 | C4 | 116.5° | 119.9° |
| C2 | C3 | C12 | C11 | 124.4° | 119.9° |
| C2 | C3 | C12 | O3 | 151.1° | 125.7° |
| C2 | C3 | C4 | C11 | 117.5° | 120.1° |
| C2 | C3 | C4 | C5 | 162.1° | 168.3° |
| C2 | C3 | C11 | C10 | 48.4° | 42.2° |
| C2 | C3 | C11 | C6 | 131.8° | 137.8° |
| C2 | C3 | C4 | H2 | 77.6° | 48.6° |
| C2 | C3 | C4 | H3 | 41.7° | 72.0° |
| C3 | C2 | H12 | H13 | 118.5° | 119.9° |
| C3 | C2 | N | H14 | 15.4° | 4.8° |
| C12 | C3 | C4 | C11 | 120.3° | 120.1° |
| C12 | C3 | C4 | C5 | 75.8° | 71.8° |
| C12 | C3 | C11 | C10 | 78.6° | 77.7° |
| C12 | C3 | C11 | C6 | 101.3° | 102.3° |
| C3 | C12 | N1 | H1 | 1.4° | 2.2° |
| C12 | C3 | C4 | H2 | 44.6° | 168.5° |
| C12 | C3 | C4 | H3 | 163.9° | 47.8° |
| C12 | C3 | C2 | H12 | 56.3° | 54.7° |
| C12 | C3 | C2 | H13 | 62.7° | 174.6° |
| O3 | C12 | C3 | C4 | 92.4° | 5.8° |
| O3 | C12 | C3 | C11 | 26.7° | 114.4° |
| O3 | C12 | N1 | H1 | 179.9° | 177.9° |
| C3 | C4 | C5 | H2 | 120.4° | 119.7° |
| C3 | C4 | C5 | H3 | 120.4° | 119.8° |
| C4 | C3 | C11 | C10 | 163.2° | 162.3° |
| C4 | C3 | C11 | C6 | 17.0° | 17.8° |
| C3 | C4 | C5 | O2 | 56.3° | 64.7° |
| C3 | C4 | H2 | H3 | 118.9° | 120.7° |
| C3 | C4 | C5 | H4 | 64.3° | 54.9° |
| C3 | C4 | C5 | H5 | 176.9° | 175.5° |
| C4 | C3 | C2 | H12 | 174.2° | 174.6° |
| C4 | C3 | C2 | H13 | 55.1° | 65.5° |
| C11 | C3 | C4 | C5 | 44.5° | 48.2° |
| C3 | C11 | C10 | C6 | 179.8° | 180.0° |
| C3 | C11 | C10 | C9 | 177.7° | 179.8° |
| C3 | C11 | C6 | O2 | 2.7° | 0.3° |
| C3 | C11 | C6 | C7 | 179.0° | 179.8° |
| C11 | C3 | C4 | H2 | 164.9° | 71.4° |
| C11 | C3 | C4 | H3 | 75.8° | 167.9° |
| C3 | C11 | C10 | H8 | 2.3° | 0.1° |
| C11 | C3 | C2 | H12 | 68.8° | 65.2° |
| C11 | C3 | C2 | H13 | 172.2° | 54.7° |
| C4 | C5 | O2 | H4 | 120.6° | 119.7° |
| C4 | C5 | O2 | H5 | 120.6° | 119.8° |
| C4 | C5 | O2 | C6 | 36.1° | 49.1° |
| C5 | C4 | H2 | H3 | 118.9° | 120.5° |
| C4 | C5 | H4 | H5 | 118.1° | 120.6° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | C6 | O2 | 177.1° | 179.7° |
| C10 | C11 | C6 | C7 | 0.8° | 0.2° |
| C11 | C10 | C9 | CL | 174.3° | 180.0° |
| C11 | C10 | C9 | C8 | 1.8° | 0.0° |
| C6 | C11 | C10 | C9 | 2.1° | 0.1° |
| C11 | C6 | O2 | C5 | 6.6° | 17.0° |
| C11 | C6 | O2 | C7 | 176.5° | 179.9° |
| C11 | C6 | C7 | C8 | 0.9° | 0.1° |
| C11 | C6 | C7 | H6 | 179.1° | 179.9° |
| C6 | C11 | C10 | H8 | 177.9° | 179.9° |
| C10 | C9 | CL | C8 | 176.2° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | H7 | 179.9° | 179.9° |
| C5 | O2 | C6 | C7 | 170.0° | 163.1° |
| O2 | C5 | C4 | H2 | 176.6° | 55.0° |
| O2 | C5 | C4 | H3 | 64.1° | 175.5° |
| O2 | C5 | H4 | H5 | 118.1° | 120.6° |
| O2 | C6 | C7 | C8 | 175.7° | 179.8° |
| C6 | O2 | C5 | H4 | 84.5° | 70.6° |
| C6 | O2 | C5 | H5 | 156.7° | 168.8° |
| O2 | C6 | C7 | H6 | 4.3° | 0.2° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 178.7° | 180.0° |
| CL | C9 | C8 | C7 | 176.0° | 180.0° |
| CL | C9 | C8 | H7 | 3.9° | 0.0° |
| CL | C9 | C10 | H8 | 5.7° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 178.7° | 180.0° |
| C8 | C9 | C10 | H8 | 178.2° | 180.0° |
| H2 | C4 | C5 | H4 | 56.0° | 174.6° |
| H2 | C4 | C5 | H5 | 62.7° | 64.8° |
| H3 | C4 | C5 | H4 | 175.3° | 64.8° |
| H3 | C4 | C5 | H5 | 56.5° | 55.8° |
| H6 | C7 | C8 | H7 | 1.3° | 0.0° |
| H10 | C17 | C18 | H19 | 0.4° | 0.1° |
| H11 | C20 | C19 | H18 | 0.3° | 0.0° |
| H12 | C2 | N | H14 | 105.1° | 115.3° |
| H13 | C2 | N | H14 | 135.8° | 124.7° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C19 | C18 | H19 | 0.1° | 0.1° |
