QM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N | sing | 1.34Å | 1.39Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C10 | N | sing | 1.40Å | 1.44Å | |
| N | C9 | sing | 1.34Å | 1.40Å | |
| C7 | C6 | sing | 1.54Å | 1.54Å | |
| C9 | C6 | sing | 1.51Å | 1.53Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | C19 | sing | 1.50Å | 1.54Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O | sing | 1.43Å | 1.44Å | |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | N | 124.1° | 125.4° |
| O1 | C8 | C7 | 128.1° | 125.4° |
| C15 | C14 | C13 | 120.7° | 119.5° |
| C14 | C15 | C16 | 120.6° | 121.0° |
| C14 | C15 | H7 | 119.7° | 119.5° |
| C15 | C14 | H13 | 119.6° | 120.2° |
| C14 | C13 | C12 | 123.3° | 122.0° |
| C14 | C13 | C18 | 119.1° | 119.3° |
| C13 | C14 | H13 | 119.7° | 120.3° |
| C15 | C16 | C17 | 120.7° | 121.0° |
| C16 | C15 | H7 | 119.7° | 119.4° |
| C15 | C16 | H12 | 119.7° | 119.5° |
| C13 | C12 | N1 | 124.4° | 120.2° |
| C12 | C13 | C18 | 117.6° | 118.7° |
| C13 | C12 | H14 | 117.8° | 119.9° |
| C12 | N1 | C11 | 117.6° | 122.9° |
| N1 | C12 | H14 | 117.8° | 119.9° |
| C13 | C18 | C17 | 118.1° | 119.6° |
| C13 | C18 | C10 | 117.3° | 118.2° |
| N1 | C11 | C10 | 124.0° | 121.6° |
| N1 | C11 | H15 | 118.0° | 119.2° |
| C16 | C17 | C18 | 120.9° | 119.5° |
| C16 | C17 | H8 | 119.6° | 120.3° |
| C17 | C16 | H12 | 119.7° | 119.5° |
| C17 | C18 | C10 | 124.6° | 122.2° |
| C18 | C17 | H8 | 119.5° | 120.2° |
| C18 | C10 | C11 | 119.1° | 118.5° |
| C18 | C10 | N | 119.2° | 120.7° |
| C11 | C10 | N | 121.4° | 120.8° |
| C10 | C11 | H15 | 118.0° | 119.2° |
| N | C8 | C7 | 107.8° | 109.2° |
| C8 | N | C10 | 123.5° | 122.8° |
| C8 | N | C9 | 112.8° | 114.4° |
| C8 | C7 | C6 | 105.1° | 103.4° |
| C8 | C7 | H5 | 110.6° | 110.7° |
| C8 | C7 | H6 | 110.6° | 110.8° |
| C10 | N | C9 | 123.7° | 122.8° |
| N | C9 | C6 | 107.8° | 109.0° |
| N | C9 | O2 | 125.9° | 125.5° |
| C7 | C6 | C9 | 102.8° | 104.0° |
| C7 | C6 | C5 | 110.0° | 110.3° |
| C7 | C6 | C19 | 113.9° | 110.3° |
| C6 | C7 | H5 | 110.6° | 110.7° |
| C6 | C7 | H6 | 110.5° | 110.6° |
| C6 | C9 | O2 | 126.4° | 125.4° |
| C9 | C6 | C5 | 106.8° | 110.6° |
| C9 | C6 | C19 | 109.3° | 110.6° |
| C5 | C6 | C19 | 113.3° | 110.8° |
| C6 | C5 | C4 | 112.8° | 108.3° |
| C6 | C5 | H3 | 108.6° | 109.6° |
| C6 | C5 | H4 | 108.6° | 109.8° |
| C6 | C19 | C20 | 122.4° | 119.2° |
| C6 | C19 | C3 | 119.2° | 121.1° |
| C5 | C4 | O | 111.9° | 108.5° |
| C5 | C4 | H1 | 108.9° | 109.6° |
| C5 | C4 | H2 | 108.9° | 109.8° |
| C4 | C5 | H3 | 108.6° | 109.7° |
| C4 | C5 | H4 | 108.6° | 109.7° |
| C19 | C20 | C | 119.2° | 120.3° |
| C20 | C19 | C3 | 118.4° | 119.8° |
| C19 | C20 | H9 | 120.4° | 119.8° |
| C20 | C | CL | 118.8° | 120.0° |
| C20 | C | C1 | 121.9° | 120.0° |
| C | C20 | H9 | 120.4° | 119.8° |
| C19 | C3 | O | 122.1° | 121.6° |
| C19 | C3 | C2 | 121.9° | 119.7° |
| C4 | O | C3 | 111.5° | 118.1° |
| O | C4 | H1 | 108.9° | 109.6° |
| O | C4 | H2 | 108.9° | 109.6° |
| CL | C | C1 | 118.7° | 120.0° |
| C | C1 | C2 | 119.4° | 119.9° |
| C | C1 | H11 | 120.3° | 120.0° |
| O | C3 | C2 | 116.0° | 118.6° |
| C3 | C2 | C1 | 119.2° | 120.2° |
| C3 | C2 | H10 | 120.4° | 119.9° |
| C1 | C2 | H10 | 120.4° | 119.9° |
| C2 | C1 | H11 | 120.3° | 120.1° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.7° |
| H5 | C7 | H6 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | N | C7 | 178.6° | 180.0° |
| O1 | C8 | N | C10 | 3.4° | 0.0° |
| O1 | C8 | N | C9 | 173.4° | 180.0° |
| O1 | C8 | C7 | C6 | 162.9° | 180.0° |
| O1 | C8 | C7 | H5 | 43.6° | 61.5° |
| O1 | C8 | C7 | H6 | 77.8° | 61.4° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C15 | C14 | C13 | C18 | 0.3° | 0.1° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | C18 | 179.6° | 179.9° |
| C14 | C13 | C12 | N1 | 179.8° | 180.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.1° |
| C14 | C13 | C18 | C10 | 179.8° | 180.0° |
| C13 | C14 | C15 | H7 | 179.8° | 179.9° |
| C14 | C13 | C12 | H14 | 0.1° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H8 | 179.8° | 179.9° |
| C16 | C15 | C14 | H13 | 179.8° | 179.9° |
| C13 | C12 | N1 | H14 | 180.0° | 179.9° |
| C13 | C12 | N1 | C11 | 0.0° | 0.0° |
| C12 | C13 | C18 | C17 | 179.7° | 180.0° |
| C12 | C13 | C18 | C10 | 0.2° | 0.1° |
| C12 | C13 | C14 | H13 | 0.1° | 0.1° |
| N1 | C12 | C13 | C18 | 0.3° | 0.1° |
| C12 | N1 | C11 | C10 | 0.3° | 0.0° |
| C12 | N1 | C11 | H15 | 179.8° | 179.9° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C13 | C18 | C17 | C10 | 179.9° | 179.9° |
| C13 | C18 | C10 | C11 | 0.0° | 0.0° |
| C13 | C18 | C10 | N | 173.9° | 179.9° |
| C13 | C18 | C17 | H8 | 179.9° | 180.0° |
| C18 | C13 | C14 | H13 | 179.7° | 180.0° |
| C18 | C13 | C12 | H14 | 179.7° | 180.0° |
| N1 | C11 | C10 | C18 | 0.3° | 0.0° |
| N1 | C11 | C10 | H15 | 180.0° | 179.9° |
| N1 | C11 | C10 | N | 173.5° | 180.0° |
| C11 | N1 | C12 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | C10 | 179.9° | 180.0° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C18 | C10 | C11 | 180.0° | 179.9° |
| C17 | C18 | C10 | N | 6.1° | 0.0° |
| C18 | C17 | C16 | H12 | 179.8° | 180.0° |
| C18 | C10 | C11 | N | 173.8° | 180.0° |
| C18 | C10 | N | C8 | 95.1° | 90.1° |
| C18 | C10 | N | C9 | 81.3° | 90.0° |
| C10 | C18 | C17 | H8 | 0.0° | 0.1° |
| C18 | C10 | C11 | H15 | 179.7° | 179.9° |
| C11 | C10 | N | C8 | 91.2° | 89.9° |
| C11 | C10 | N | C9 | 92.4° | 90.1° |
| C8 | N | C10 | C9 | 176.4° | 180.0° |
| N | C8 | C7 | C6 | 15.6° | 0.0° |
| C8 | N | C9 | C6 | 7.6° | 0.0° |
| C8 | N | C9 | O2 | 172.7° | 180.0° |
| N | C8 | C7 | H5 | 134.9° | 118.5° |
| N | C8 | C7 | H6 | 103.7° | 118.5° |
| C7 | C8 | N | C10 | 178.0° | 180.0° |
| C7 | C8 | N | C9 | 5.2° | 0.0° |
| C8 | C7 | C6 | H5 | 119.3° | 118.5° |
| C8 | C7 | C6 | H6 | 119.3° | 118.6° |
| C8 | C7 | C6 | C9 | 19.0° | 0.0° |
| C8 | C7 | C6 | C5 | 94.4° | 118.6° |
| C8 | C7 | C6 | C19 | 137.2° | 118.7° |
| C8 | C7 | H5 | H6 | 122.1° | 123.1° |
| C10 | N | C9 | C6 | 169.1° | 180.0° |
| C10 | N | C9 | O2 | 10.5° | 0.0° |
| N | C10 | C11 | H15 | 6.5° | 0.1° |
| N | C9 | C6 | C7 | 16.6° | 0.0° |
| N | C9 | C6 | O2 | 179.6° | 180.0° |
| N | C9 | C6 | C5 | 99.2° | 118.4° |
| N | C9 | C6 | C19 | 137.9° | 118.4° |
| C7 | C6 | C9 | C5 | 115.8° | 118.4° |
| C7 | C6 | C9 | C19 | 121.3° | 118.4° |
| C7 | C6 | C9 | O2 | 163.8° | 179.9° |
| C7 | C6 | C5 | C19 | 128.8° | 122.4° |
| C7 | C6 | C5 | C4 | 120.5° | 169.3° |
| C7 | C6 | C19 | C20 | 38.1° | 40.7° |
| C7 | C6 | C19 | C3 | 145.0° | 139.2° |
| C7 | C6 | C5 | H3 | 119.0° | 49.6° |
| C7 | C6 | C5 | H4 | 0.0° | 71.0° |
| C6 | C7 | H5 | H6 | 122.0° | 122.9° |
| C9 | C6 | C5 | C19 | 120.4° | 123.1° |
| C9 | C6 | C5 | C4 | 128.6° | 76.2° |
| C9 | C6 | C19 | C20 | 76.3° | 73.8° |
| C9 | C6 | C19 | C3 | 100.6° | 106.2° |
| C9 | C6 | C5 | H3 | 8.1° | 164.1° |
| C9 | C6 | C5 | H4 | 110.9° | 43.5° |
| C9 | C6 | C7 | H5 | 138.4° | 118.5° |
| C9 | C6 | C7 | H6 | 100.3° | 118.7° |
| O2 | C9 | C6 | C5 | 80.4° | 61.6° |
| O2 | C9 | C6 | C19 | 42.5° | 61.5° |
| C6 | C5 | C4 | H3 | 120.5° | 119.6° |
| C6 | C5 | C4 | H4 | 120.5° | 119.8° |
| C5 | C6 | C19 | C20 | 164.8° | 163.1° |
| C5 | C6 | C19 | C3 | 18.3° | 16.8° |
| C6 | C5 | C4 | O | 47.9° | 63.6° |
| C6 | C5 | C4 | H1 | 168.2° | 56.1° |
| C6 | C5 | C4 | H2 | 72.5° | 176.6° |
| C6 | C5 | H3 | H4 | 118.5° | 120.6° |
| C5 | C6 | C7 | H5 | 25.0° | 122.9° |
| C5 | C6 | C7 | H6 | 146.3° | 0.0° |
| C19 | C6 | C5 | C4 | 8.3° | 46.9° |
| C6 | C19 | C20 | C3 | 176.9° | 179.9° |
| C6 | C19 | C20 | C | 174.2° | 179.8° |
| C6 | C19 | C3 | O | 5.3° | 0.4° |
| C6 | C19 | C3 | C2 | 177.3° | 179.8° |
| C19 | C6 | C5 | H3 | 112.3° | 72.8° |
| C19 | C6 | C5 | H4 | 128.8° | 166.6° |
| C19 | C6 | C7 | H5 | 103.5° | 0.1° |
| C19 | C6 | C7 | H6 | 17.9° | 122.7° |
| C6 | C19 | C20 | H9 | 5.8° | 0.1° |
| C5 | C4 | O | H1 | 120.3° | 119.6° |
| C5 | C4 | O | H2 | 120.4° | 119.9° |
| C5 | C4 | O | C3 | 62.6° | 49.5° |
| C5 | C4 | H1 | H2 | 118.9° | 120.6° |
| C4 | C5 | H3 | H4 | 118.5° | 120.6° |
| C19 | C20 | C | H9 | 180.0° | 179.9° |
| C19 | C20 | C | CL | 166.7° | 179.9° |
| C19 | C20 | C | C1 | 4.9° | 0.1° |
| C20 | C19 | C3 | O | 177.7° | 179.6° |
| C20 | C19 | C3 | C2 | 0.2° | 0.3° |
| C | C20 | C19 | C3 | 2.7° | 0.3° |
| C20 | C | CL | C1 | 171.9° | 180.0° |
| C20 | C | C1 | C2 | 4.0° | 0.1° |
| C20 | C | C1 | H11 | 176.0° | 180.0° |
| C19 | C3 | O | C4 | 35.8° | 17.9° |
| C19 | C3 | O | C2 | 177.6° | 179.9° |
| C19 | C3 | C2 | C1 | 1.1° | 0.1° |
| C3 | C19 | C20 | H9 | 177.3° | 179.8° |
| C19 | C3 | C2 | H10 | 178.9° | 179.8° |
| C4 | O | C3 | C2 | 141.9° | 162.2° |
| O | C4 | H1 | H2 | 118.9° | 120.4° |
| O | C4 | C5 | H3 | 72.6° | 56.1° |
| O | C4 | C5 | H4 | 168.4° | 176.6° |
| CL | C | C1 | C2 | 167.6° | 179.9° |
| CL | C | C20 | H9 | 13.3° | 0.0° |
| CL | C | C1 | H11 | 12.4° | 0.0° |
| C | C1 | C2 | C3 | 1.0° | 0.0° |
| C | C1 | C2 | H11 | 180.0° | 179.9° |
| C1 | C | C20 | H9 | 175.1° | 180.0° |
| C | C1 | C2 | H10 | 179.0° | 180.0° |
| O | C3 | C2 | C1 | 178.7° | 179.7° |
| C3 | O | C4 | H1 | 177.0° | 70.2° |
| C3 | O | C4 | H2 | 57.7° | 169.4° |
| O | C3 | C2 | H10 | 1.3° | 0.3° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | H11 | 179.0° | 180.0° |
| H1 | C4 | C5 | H3 | 47.7° | 175.7° |
| H1 | C4 | C5 | H4 | 71.3° | 63.7° |
| H2 | C4 | C5 | H3 | 167.0° | 63.7° |
| H2 | C4 | C5 | H4 | 48.0° | 56.8° |
| H7 | C15 | C16 | H12 | 0.0° | 0.0° |
| H7 | C15 | C14 | H13 | 0.2° | 0.0° |
| H8 | C17 | C16 | H12 | 0.2° | 0.1° |
| H10 | C2 | C1 | H11 | 1.0° | 0.1° |
