UQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C8 | sing | 1.36Å | 1.35Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| CL | C16 | sing | 1.74Å | 1.73Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.39Å | 1.38Å | |
| N2 | C11 | sing | 1.39Å | 1.41Å | |
| C9 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| N | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.48Å | |
| N3 | C17 | doub | 1.30Å | 1.31Å | |
| C17 | N4 | sing | 1.38Å | 1.32Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.0° | 119.8° |
| C | C1 | C6 | 121.1° | 119.8° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.4° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.1° |
| C2 | C1 | C6 | 117.7° | 120.3° |
| C1 | C2 | H5 | 119.3° | 120.0° |
| C2 | C3 | C4 | 121.1° | 119.9° |
| C3 | C2 | H5 | 119.3° | 120.0° |
| C2 | C3 | H6 | 119.4° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C1 | C6 | H8 | 119.4° | 120.0° |
| C3 | C4 | C5 | 117.4° | 119.7° |
| C3 | C4 | C7 | 121.2° | 120.2° |
| C4 | C3 | H6 | 119.4° | 120.0° |
| C6 | C5 | C4 | 121.0° | 119.9° |
| C6 | C5 | H7 | 119.5° | 120.1° |
| C5 | C6 | H8 | 119.4° | 119.9° |
| O | C8 | C7 | 124.3° | 120.9° |
| O | C8 | C9 | 119.4° | 121.0° |
| C8 | O | H16 | 109.5° | 114.0° |
| C5 | C4 | C7 | 121.4° | 120.1° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C4 | C7 | C8 | 122.8° | 120.6° |
| C4 | C7 | N1 | 115.9° | 120.5° |
| CL | C16 | C11 | 119.9° | 120.0° |
| CL | C16 | C15 | 118.4° | 120.0° |
| C7 | C8 | C9 | 116.3° | 118.1° |
| C8 | C7 | N1 | 121.3° | 118.9° |
| C8 | C9 | N2 | 118.0° | 120.5° |
| C8 | C9 | N | 122.9° | 119.0° |
| C7 | N1 | C10 | 116.5° | 120.9° |
| C9 | N2 | C11 | 134.2° | 120.0° |
| N2 | C9 | N | 119.1° | 120.5° |
| C9 | N2 | H10 | 112.9° | 120.0° |
| N2 | C11 | C16 | 119.7° | 119.9° |
| N2 | C11 | C12 | 122.4° | 119.9° |
| C11 | N2 | H10 | 112.9° | 120.0° |
| C9 | N | C10 | 114.6° | 121.0° |
| C11 | C16 | C15 | 121.8° | 120.0° |
| C16 | C11 | C12 | 117.9° | 120.2° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H13 | 120.0° | 120.0° |
| N1 | C10 | N | 128.3° | 122.1° |
| N1 | C10 | H9 | 115.8° | 118.9° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H11 | 119.7° | 120.0° |
| C15 | C14 | C13 | 119.0° | 119.9° |
| C15 | C14 | C17 | 120.0° | 120.1° |
| C14 | C15 | H13 | 120.0° | 120.0° |
| N | C10 | H9 | 115.9° | 119.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | H11 | 119.7° | 120.0° |
| C12 | C13 | H12 | 119.7° | 120.0° |
| C13 | C14 | C17 | 120.8° | 120.0° |
| C14 | C13 | H12 | 119.7° | 120.0° |
| C14 | C17 | N3 | 120.0° | 120.0° |
| C14 | C17 | N4 | 120.1° | 119.9° |
| N3 | C17 | N4 | 119.9° | 120.0° |
| C17 | N3 | H | 112.0° | 120.0° |
| C17 | N4 | H14 | 120.0° | 120.1° |
| C17 | N4 | H15 | 120.0° | 119.9° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
| H4 | C | H2 | 109.5° | 109.4° |
| H14 | N4 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 176.7° | 179.7° |
| C | C1 | C2 | C3 | 175.2° | 180.0° |
| C | C1 | C6 | C5 | 176.0° | 179.8° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.1° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 4.9° | 0.1° |
| C | C1 | C6 | H8 | 4.0° | 0.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.6° |
| C2 | C1 | C | H3 | 91.7° | 89.7° |
| C2 | C1 | C | H4 | 148.3° | 30.3° |
| C2 | C1 | C | H2 | 28.3° | 150.3° |
| C1 | C2 | C3 | H6 | 178.6° | 179.9° |
| C2 | C1 | C6 | H8 | 179.3° | 179.7° |
| C3 | C2 | C1 | C6 | 1.6° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C7 | 179.5° | 180.0° |
| C1 | C6 | C5 | H8 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C6 | C1 | C | H3 | 91.7° | 90.0° |
| C6 | C1 | C | H4 | 28.3° | 150.0° |
| C6 | C1 | C | H2 | 148.3° | 30.1° |
| C6 | C1 | C2 | H5 | 178.4° | 179.8° |
| C1 | C6 | C5 | H7 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | C7 | 179.9° | 179.9° |
| C3 | C4 | C7 | C8 | 39.9° | 145.0° |
| C3 | C4 | C7 | N1 | 139.4° | 35.0° |
| C4 | C3 | C2 | H5 | 178.6° | 179.9° |
| C3 | C4 | C5 | H7 | 179.5° | 180.0° |
| C6 | C5 | C4 | H7 | 180.0° | 179.8° |
| C6 | C5 | C4 | C7 | 179.6° | 179.8° |
| O | C8 | C7 | C4 | 4.5° | 0.0° |
| O | C8 | C7 | C9 | 177.7° | 180.0° |
| O | C8 | C7 | N1 | 176.3° | 180.0° |
| O | C8 | C9 | N2 | 6.5° | 0.1° |
| O | C8 | C9 | N | 175.7° | 180.0° |
| C5 | C4 | C7 | C8 | 140.0° | 35.0° |
| C5 | C4 | C7 | N1 | 40.7° | 145.0° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| C4 | C5 | C6 | H8 | 179.7° | 179.8° |
| C4 | C7 | C8 | N1 | 179.2° | 180.0° |
| C4 | C7 | C8 | C9 | 177.8° | 180.0° |
| C4 | C7 | N1 | C10 | 179.5° | 180.0° |
| C7 | C4 | C3 | H6 | 0.5° | 0.1° |
| C7 | C4 | C5 | H7 | 0.4° | 0.0° |
| CL | C16 | C11 | N2 | 4.5° | 0.2° |
| CL | C16 | C11 | C15 | 179.0° | 180.0° |
| CL | C16 | C11 | C12 | 177.2° | 179.9° |
| CL | C16 | C15 | C14 | 178.8° | 180.0° |
| CL | C16 | C15 | H13 | 1.2° | 0.0° |
| C7 | C8 | C9 | N2 | 175.6° | 180.0° |
| C7 | C8 | C9 | N | 2.1° | 0.0° |
| C8 | C7 | N1 | C10 | 0.2° | 0.0° |
| C7 | C8 | O | H16 | 180.0° | 90.0° |
| C9 | C8 | C7 | N1 | 1.5° | 0.0° |
| C8 | C9 | N2 | N | 177.8° | 180.0° |
| C8 | C9 | N2 | C11 | 173.8° | 173.6° |
| C8 | C9 | N | C10 | 1.0° | 0.0° |
| C9 | C8 | O | H16 | 2.4° | 90.0° |
| C8 | C9 | N2 | H10 | 6.2° | 6.4° |
| C7 | N1 | C10 | N | 1.6° | 0.0° |
| C7 | N1 | C10 | H9 | 178.4° | 180.0° |
| C9 | N2 | C11 | H10 | 180.0° | 180.0° |
| C9 | N2 | C11 | C16 | 179.9° | 153.2° |
| C9 | N2 | C11 | C12 | 1.8° | 26.5° |
| N2 | C9 | N | C10 | 176.8° | 180.0° |
| C11 | N2 | C9 | N | 4.0° | 6.4° |
| N2 | C11 | C16 | C12 | 178.4° | 179.7° |
| N2 | C11 | C16 | C15 | 176.5° | 179.7° |
| N2 | C11 | C12 | C13 | 177.0° | 179.8° |
| N2 | C11 | C12 | H11 | 3.0° | 0.4° |
| C9 | N | C10 | N1 | 1.0° | 0.1° |
| C9 | N | C10 | H9 | 179.0° | 180.0° |
| N | C9 | N2 | H10 | 176.0° | 173.6° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C11 | C12 | C13 | 1.3° | 0.1° |
| C16 | C11 | C12 | H11 | 178.7° | 179.9° |
| C11 | C16 | C15 | H13 | 179.8° | 180.0° |
| C16 | C11 | N2 | H10 | 0.1° | 26.8° |
| C15 | C16 | C11 | C12 | 1.8° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 2.0° | 0.0° |
| C16 | C15 | C14 | C17 | 172.3° | 180.0° |
| N1 | C10 | N | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.9° | 0.1° |
| C11 | C12 | C13 | H12 | 179.1° | 179.9° |
| C12 | C11 | N2 | H10 | 178.2° | 153.5° |
| C15 | C14 | C13 | C12 | 2.5° | 0.1° |
| C15 | C14 | C13 | C17 | 174.2° | 180.0° |
| C15 | C14 | C17 | N3 | 12.5° | 179.9° |
| C15 | C14 | C17 | N4 | 166.2° | 0.0° |
| C15 | C14 | C13 | H12 | 177.5° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C17 | 171.7° | 179.9° |
| C13 | C14 | C17 | N3 | 173.3° | 0.1° |
| C13 | C14 | C17 | N4 | 7.9° | 180.0° |
| C14 | C13 | C12 | H11 | 179.1° | 180.0° |
| C13 | C14 | C15 | H13 | 178.0° | 180.0° |
| C14 | C17 | N3 | N4 | 178.7° | 179.9° |
| C17 | C14 | C13 | H12 | 8.3° | 0.0° |
| C17 | C14 | C15 | H13 | 7.7° | 0.0° |
| C14 | C17 | N3 | H | 178.7° | 180.0° |
| C14 | C17 | N4 | H14 | 178.7° | 0.1° |
| C14 | C17 | N4 | H15 | 1.3° | 179.9° |
| N3 | C17 | N4 | H14 | 0.0° | 180.0° |
| N3 | C17 | N4 | H15 | 180.0° | 0.1° |
| N4 | C17 | N3 | H | 0.0° | 0.1° |
| C17 | N4 | H14 | H15 | 180.0° | 180.0° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H11 | C12 | C13 | H12 | 0.9° | 0.1° |
| H5 | C2 | C3 | H6 | 1.4° | 0.0° |
| H7 | C5 | C6 | H8 | 0.3° | 0.0° |
