RQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C6 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.50Å | |
| C3 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C9 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.39Å | 1.41Å | |
| N2 | C10 | sing | 1.35Å | 1.35Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | 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 | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C3 | 118.7° | 120.0° |
| O | C2 | N | 122.4° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C5 | C4 | C3 | 120.9° | 120.9° |
| C5 | C4 | H1 | 119.5° | 119.5° |
| C4 | C5 | H2 | 119.6° | 120.1° |
| C5 | C6 | C7 | 123.0° | 121.7° |
| C5 | C6 | C18 | 118.8° | 119.6° |
| C6 | C5 | H2 | 119.6° | 120.1° |
| C4 | C3 | C2 | 121.4° | 119.7° |
| C4 | C3 | C19 | 119.7° | 120.5° |
| C3 | C4 | H1 | 119.5° | 119.6° |
| C6 | C7 | N1 | 124.1° | 120.2° |
| C7 | C6 | C18 | 117.9° | 118.6° |
| C6 | C7 | H3 | 118.0° | 119.9° |
| C7 | N1 | C8 | 117.4° | 123.0° |
| N1 | C7 | H3 | 118.0° | 119.9° |
| C6 | C18 | C19 | 118.6° | 119.8° |
| C6 | C18 | C9 | 118.2° | 118.2° |
| N1 | C8 | C9 | 125.6° | 121.5° |
| N1 | C8 | H4 | 117.2° | 119.2° |
| C2 | C3 | C19 | 118.9° | 119.7° |
| C3 | C2 | N | 118.8° | 120.0° |
| C3 | C19 | C18 | 121.0° | 119.3° |
| C3 | C19 | H12 | 119.5° | 120.4° |
| C19 | C18 | C9 | 122.9° | 122.1° |
| C18 | C19 | H12 | 119.5° | 120.4° |
| C18 | C9 | C8 | 116.9° | 118.4° |
| C18 | C9 | N2 | 116.4° | 120.8° |
| C2 | N | C | 120.4° | 120.0° |
| C2 | N | C1 | 125.2° | 120.0° |
| C8 | C9 | N2 | 125.2° | 120.8° |
| C9 | C8 | H4 | 117.2° | 119.2° |
| C9 | N2 | C10 | 129.0° | 120.0° |
| C9 | N2 | H11 | 115.5° | 120.1° |
| N2 | C10 | C11 | 115.5° | 120.0° |
| N2 | C10 | O1 | 123.0° | 120.0° |
| C10 | N2 | H11 | 115.5° | 119.9° |
| C | N | C1 | 114.3° | 120.0° |
| N | C | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.5° | 109.4° |
| N | C | H18 | 109.4° | 109.5° |
| N | C1 | H13 | 109.5° | 109.4° |
| N | C1 | H14 | 109.5° | 109.5° |
| N | C1 | H15 | 109.5° | 109.5° |
| C10 | C11 | C12 | 109.7° | 109.5° |
| C11 | C10 | O1 | 121.4° | 120.0° |
| C10 | C11 | H9 | 109.4° | 109.4° |
| C10 | C11 | H10 | 109.4° | 109.5° |
| C11 | C12 | C17 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C12 | C11 | H9 | 109.4° | 109.5° |
| C12 | C11 | H10 | 109.4° | 109.5° |
| C17 | C12 | C13 | 118.7° | 120.0° |
| C12 | C17 | C16 | 119.8° | 120.0° |
| C12 | C17 | H7 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C17 | C16 | CL | 118.9° | 120.0° |
| C17 | C16 | C15 | 121.8° | 120.0° |
| C16 | C17 | H7 | 120.1° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | H5 | 119.6° | 120.0° |
| C13 | C14 | H8 | 119.9° | 119.9° |
| CL | C16 | C15 | 119.3° | 120.0° |
| C16 | C15 | C14 | 118.5° | 120.0° |
| C16 | C15 | H6 | 120.8° | 120.0° |
| C14 | C15 | H6 | 120.7° | 120.0° |
| C15 | C14 | H8 | 119.9° | 120.0° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C3 | C4 | 95.3° | 31.2° |
| O | C2 | C3 | N | 178.8° | 179.9° |
| O | C2 | C3 | C19 | 82.2° | 148.8° |
| O | C2 | N | C | 7.9° | 5.3° |
| O | C2 | N | C1 | 174.7° | 174.6° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 172.8° | 179.9° |
| C4 | C5 | C6 | C18 | 1.6° | 0.0° |
| C5 | C4 | C3 | C2 | 177.8° | 180.0° |
| C5 | C4 | C3 | C19 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C5 | C6 | C7 | C18 | 174.4° | 179.9° |
| C5 | C6 | C7 | N1 | 173.2° | 179.9° |
| C5 | C6 | C18 | C19 | 0.5° | 0.0° |
| C5 | C6 | C18 | C9 | 174.1° | 179.9° |
| C6 | C5 | C4 | H1 | 178.8° | 180.0° |
| C5 | C6 | C7 | H3 | 6.8° | 0.1° |
| C4 | C3 | C2 | C19 | 177.5° | 180.0° |
| C4 | C3 | C19 | C18 | 1.4° | 0.0° |
| C4 | C3 | C2 | N | 83.5° | 148.9° |
| C3 | C4 | C5 | H2 | 178.8° | 180.0° |
| C4 | C3 | C19 | H12 | 178.6° | 180.0° |
| C6 | C7 | N1 | H3 | 180.0° | 180.0° |
| C6 | C7 | N1 | C8 | 0.8° | 0.1° |
| C7 | C6 | C18 | C19 | 174.2° | 179.9° |
| C7 | C6 | C18 | C9 | 0.5° | 0.0° |
| C7 | C6 | C5 | H2 | 7.2° | 0.0° |
| N1 | C7 | C6 | C18 | 1.2° | 0.0° |
| C7 | N1 | C8 | C9 | 0.3° | 0.1° |
| C7 | N1 | C8 | H4 | 179.7° | 180.0° |
| C6 | C18 | C19 | C3 | 1.0° | 0.0° |
| C6 | C18 | C19 | C9 | 173.3° | 179.9° |
| C6 | C18 | C9 | C8 | 0.4° | 0.0° |
| C6 | C18 | C9 | N2 | 167.1° | 179.9° |
| C18 | C6 | C5 | H2 | 178.4° | 180.0° |
| C18 | C6 | C7 | H3 | 178.8° | 180.0° |
| C6 | C18 | C19 | H12 | 179.0° | 180.0° |
| N1 | C8 | C9 | C18 | 0.9° | 0.1° |
| N1 | C8 | C9 | H4 | 180.0° | 179.9° |
| N1 | C8 | C9 | N2 | 166.2° | 180.0° |
| C8 | N1 | C7 | H3 | 179.2° | 180.0° |
| C2 | C3 | C19 | C18 | 178.9° | 180.0° |
| C3 | C2 | N | C | 173.3° | 174.6° |
| C3 | C2 | N | C1 | 4.0° | 5.5° |
| C2 | C3 | C4 | H1 | 2.2° | 0.0° |
| C2 | C3 | C19 | H12 | 1.0° | 0.0° |
| C3 | C19 | C18 | H12 | 180.0° | 179.9° |
| C3 | C19 | C18 | C9 | 172.4° | 179.9° |
| C19 | C3 | C2 | N | 99.1° | 31.2° |
| C19 | C3 | C4 | H1 | 179.7° | 180.0° |
| C19 | C18 | C9 | C8 | 172.9° | 179.9° |
| C19 | C18 | C9 | N2 | 6.3° | 0.0° |
| C18 | C9 | C8 | N2 | 165.3° | 179.9° |
| C18 | C9 | N2 | C10 | 138.3° | 156.1° |
| C18 | C9 | C8 | H4 | 179.1° | 180.0° |
| C18 | C9 | N2 | H11 | 41.7° | 23.8° |
| C9 | C18 | C19 | H12 | 7.7° | 0.1° |
| C2 | N | C | C1 | 177.6° | 180.0° |
| C2 | N | C1 | H13 | 180.0° | 93.0° |
| C2 | N | C1 | H14 | 60.0° | 147.0° |
| C2 | N | C1 | H15 | 60.0° | 27.0° |
| C2 | N | C | H16 | 180.0° | 90.0° |
| C2 | N | C | H17 | 60.0° | 150.1° |
| C2 | N | C | H18 | 60.0° | 30.0° |
| C8 | C9 | N2 | C10 | 27.1° | 23.9° |
| C8 | C9 | N2 | H11 | 152.9° | 156.1° |
| C9 | N2 | C10 | H11 | 180.0° | 179.9° |
| C9 | N2 | C10 | C11 | 141.0° | 174.7° |
| C9 | N2 | C10 | O1 | 41.3° | 5.3° |
| N2 | C9 | C8 | H4 | 13.8° | 0.1° |
| N2 | C10 | C11 | O1 | 177.8° | 180.0° |
| N2 | C10 | C11 | C12 | 161.5° | 180.0° |
| N2 | C10 | C11 | H9 | 41.5° | 60.0° |
| N2 | C10 | C11 | H10 | 78.5° | 60.0° |
| C | N | C1 | H13 | 2.5° | 87.1° |
| C | N | C1 | H14 | 117.5° | 32.9° |
| C | N | C1 | H15 | 122.5° | 152.9° |
| N | C | H16 | H17 | 120.0° | 119.9° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C1 | H13 | H14 | 120.0° | 120.0° |
| N | C1 | H13 | H15 | 120.0° | 120.0° |
| N | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | N | C | H16 | 2.4° | 90.0° |
| C1 | N | C | H17 | 122.4° | 30.0° |
| C1 | N | C | H18 | 117.6° | 150.0° |
| C10 | C11 | C12 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | C17 | 89.3° | 90.0° |
| C10 | C11 | C12 | C13 | 81.8° | 90.0° |
| C10 | C11 | H9 | H10 | 119.9° | 120.0° |
| C11 | C10 | N2 | H11 | 39.0° | 5.4° |
| C12 | C11 | C10 | O1 | 16.2° | 0.0° |
| C11 | C12 | C17 | C13 | 171.3° | 180.0° |
| C11 | C12 | C17 | C16 | 167.0° | 179.5° |
| C11 | C12 | C13 | C14 | 167.8° | 180.0° |
| C11 | C12 | C13 | H5 | 12.2° | 0.2° |
| C11 | C12 | C17 | H7 | 13.0° | 0.3° |
| C12 | C11 | H9 | H10 | 119.9° | 120.0° |
| O1 | C10 | C11 | H9 | 136.3° | 120.0° |
| O1 | C10 | C11 | H10 | 103.8° | 120.0° |
| O1 | C10 | N2 | H11 | 138.7° | 174.6° |
| C12 | C17 | C16 | H7 | 180.0° | 179.2° |
| C17 | C12 | C13 | C14 | 3.4° | 0.0° |
| C12 | C17 | C16 | CL | 175.9° | 179.2° |
| C12 | C17 | C16 | C15 | 2.0° | 0.8° |
| C17 | C12 | C13 | H5 | 176.6° | 179.7° |
| C17 | C12 | C11 | H9 | 150.6° | 30.0° |
| C17 | C12 | C11 | H10 | 30.7° | 150.0° |
| C13 | C12 | C17 | C16 | 4.3° | 0.5° |
| C12 | C13 | C14 | H5 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C12 | C17 | H7 | 175.7° | 179.7° |
| C12 | C13 | C14 | H8 | 179.8° | 179.7° |
| C13 | C12 | C11 | H9 | 38.2° | 150.0° |
| C13 | C12 | C11 | H10 | 158.2° | 30.0° |
| C17 | C16 | CL | C15 | 178.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.2° | 0.5° |
| C17 | C16 | C15 | H6 | 178.8° | 179.4° |
| C13 | C14 | C15 | C16 | 2.0° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H6 | 177.9° | 180.0° |
| CL | C16 | C15 | C14 | 179.1° | 179.5° |
| CL | C16 | C15 | H6 | 0.9° | 0.6° |
| CL | C16 | C17 | H7 | 4.1° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | H7 | 178.0° | 180.0° |
| C16 | C15 | C14 | H8 | 177.9° | 180.0° |
| C15 | C14 | C13 | H5 | 179.7° | 180.0° |
| H1 | C4 | C5 | H2 | 1.3° | 0.0° |
| H5 | C13 | C14 | H8 | 0.2° | 0.0° |
| H6 | C15 | C14 | H8 | 2.1° | 0.0° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
