UHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.40Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| O | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C4 | 117.3° | 121.8° |
| N1 | C5 | C6 | 123.7° | 120.9° |
| N1 | C5 | H2 | 118.2° | 119.6° |
| N1 | C4 | C3 | 123.1° | 120.7° |
| N1 | C4 | H1 | 118.5° | 119.6° |
| C5 | C6 | C7 | 119.5° | 119.2° |
| C6 | C5 | H2 | 118.1° | 119.5° |
| C5 | C6 | H3 | 120.2° | 120.4° |
| C4 | C3 | C7 | 119.2° | 119.0° |
| C4 | C3 | N | 120.8° | 120.5° |
| C3 | C4 | H1 | 118.4° | 119.7° |
| C6 | C7 | C3 | 117.2° | 118.4° |
| C6 | C7 | C8 | 120.6° | 120.8° |
| C7 | C6 | H3 | 120.3° | 120.4° |
| C7 | C3 | N | 120.1° | 120.5° |
| C3 | C7 | C8 | 122.1° | 120.8° |
| C3 | N | C2 | 124.8° | 120.0° |
| C3 | N | H15 | 117.6° | 120.0° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| N | C2 | O | 123.3° | 120.0° |
| N | C2 | C1 | 115.1° | 120.0° |
| C2 | N | H15 | 117.6° | 120.0° |
| CL | C13 | C14 | 118.9° | 120.0° |
| CL | C13 | C12 | 119.4° | 120.0° |
| O | C2 | C1 | 121.6° | 120.0° |
| C2 | C1 | C9 | 107.4° | 109.5° |
| C2 | C1 | C | 114.0° | 109.5° |
| C2 | C1 | H11 | 107.4° | 109.4° |
| C13 | C14 | C9 | 119.6° | 120.0° |
| C14 | C13 | C12 | 121.7° | 120.0° |
| C13 | C14 | H10 | 120.2° | 120.0° |
| C14 | C9 | C1 | 119.4° | 120.0° |
| C14 | C9 | C10 | 119.1° | 120.0° |
| C9 | C14 | H10 | 120.2° | 120.0° |
| C13 | C12 | C11 | 118.6° | 120.0° |
| C13 | C12 | H8 | 120.7° | 120.1° |
| C9 | C1 | C | 113.0° | 109.5° |
| C1 | C9 | C10 | 121.3° | 120.0° |
| C9 | C1 | H11 | 107.4° | 109.5° |
| C | C1 | H11 | 107.4° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H7 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | H8 | 120.7° | 119.9° |
| C12 | C11 | H9 | 119.9° | 120.0° |
| C11 | C10 | H7 | 119.7° | 120.0° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 0.7° | 0.1° |
| N1 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | N1 | C4 | H1 | 179.3° | 180.0° |
| N1 | C5 | C6 | H3 | 179.9° | 180.0° |
| C4 | N1 | C5 | C6 | 1.3° | 0.0° |
| N1 | C4 | C3 | H1 | 180.0° | 179.9° |
| N1 | C4 | C3 | C7 | 1.1° | 0.1° |
| N1 | C4 | C3 | N | 177.7° | 179.9° |
| C4 | N1 | C5 | H2 | 178.7° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C3 | 1.6° | 0.0° |
| C5 | C6 | C7 | C8 | 174.4° | 180.0° |
| C4 | C3 | C7 | C6 | 2.2° | 0.0° |
| C4 | C3 | C7 | N | 178.8° | 180.0° |
| C4 | C3 | C7 | C8 | 173.8° | 179.9° |
| C4 | C3 | N | C2 | 76.3° | 34.6° |
| C4 | C3 | N | H15 | 103.7° | 145.5° |
| C6 | C7 | C3 | C8 | 176.0° | 180.0° |
| C6 | C7 | C3 | N | 176.6° | 180.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H4 | 92.0° | 90.0° |
| C6 | C7 | C8 | H5 | 148.0° | 150.0° |
| C6 | C7 | C8 | H6 | 28.0° | 30.0° |
| C7 | C3 | N | C2 | 104.9° | 145.5° |
| C7 | C3 | C4 | H1 | 178.9° | 180.0° |
| C3 | C7 | C6 | H3 | 178.4° | 180.0° |
| C3 | C7 | C8 | H4 | 92.2° | 90.0° |
| C3 | C7 | C8 | H5 | 27.9° | 30.0° |
| C3 | C7 | C8 | H6 | 147.9° | 150.0° |
| C7 | C3 | N | H15 | 75.1° | 34.5° |
| N | C3 | C7 | C8 | 7.3° | 0.1° |
| C3 | N | C2 | H15 | 180.0° | 180.0° |
| C3 | N | C2 | O | 2.0° | 4.4° |
| C3 | N | C2 | C1 | 177.1° | 175.5° |
| N | C3 | C4 | H1 | 2.3° | 0.0° |
| C8 | C7 | C6 | H3 | 5.5° | 0.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| N | C2 | O | C1 | 179.1° | 180.0° |
| N | C2 | C1 | C9 | 164.0° | 180.0° |
| N | C2 | C1 | C | 70.1° | 60.0° |
| N | C2 | C1 | H11 | 48.7° | 60.0° |
| CL | C13 | C14 | C12 | 178.5° | 179.5° |
| CL | C13 | C14 | C9 | 178.7° | 179.7° |
| CL | C13 | C12 | C11 | 175.8° | 180.0° |
| CL | C13 | C12 | H8 | 4.2° | 0.5° |
| CL | C13 | C14 | H10 | 1.3° | 0.4° |
| O | C2 | C1 | C9 | 16.9° | 0.0° |
| O | C2 | C1 | C | 109.1° | 120.0° |
| O | C2 | C1 | H11 | 132.1° | 120.0° |
| O | C2 | N | H15 | 178.0° | 175.6° |
| C2 | C1 | C9 | C14 | 81.8° | 120.0° |
| C2 | C1 | C9 | C | 126.5° | 120.0° |
| C2 | C1 | C9 | H11 | 115.2° | 120.0° |
| C2 | C1 | C | H11 | 118.8° | 120.0° |
| C2 | C1 | C9 | C10 | 93.1° | 60.0° |
| C2 | C1 | C | H12 | 180.0° | 180.0° |
| C2 | C1 | C | H13 | 60.0° | 59.9° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C1 | C2 | N | H15 | 2.9° | 4.4° |
| C13 | C14 | C9 | H10 | 180.0° | 179.3° |
| C13 | C14 | C9 | C1 | 171.8° | 179.5° |
| C13 | C14 | C9 | C10 | 3.1° | 0.5° |
| C14 | C13 | C12 | C11 | 2.7° | 0.5° |
| C14 | C13 | C12 | H8 | 177.3° | 179.9° |
| C9 | C14 | C13 | C12 | 0.2° | 0.8° |
| C14 | C9 | C1 | C10 | 174.8° | 180.0° |
| C14 | C9 | C1 | C | 151.7° | 120.0° |
| C14 | C9 | C10 | C11 | 3.1° | 0.0° |
| C14 | C9 | C10 | H7 | 176.9° | 179.7° |
| C14 | C9 | C1 | H11 | 33.5° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 2.7° | 0.0° |
| C13 | C12 | C11 | H9 | 177.3° | 180.0° |
| C12 | C13 | C14 | H10 | 179.8° | 180.0° |
| C9 | C1 | C | H11 | 118.3° | 120.0° |
| C1 | C9 | C10 | C11 | 171.7° | 180.0° |
| C1 | C9 | C10 | H7 | 8.3° | 0.2° |
| C1 | C9 | C14 | H10 | 8.2° | 0.2° |
| C9 | C1 | C | H12 | 57.1° | 60.1° |
| C9 | C1 | C | H13 | 62.9° | 60.0° |
| C9 | C1 | C | H14 | 177.1° | 180.0° |
| C | C1 | C9 | C10 | 33.4° | 60.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C9 | C10 | C11 | H7 | 180.0° | 179.8° |
| C9 | C10 | C11 | H9 | 179.8° | 179.7° |
| C10 | C9 | C14 | H10 | 176.9° | 179.8° |
| C10 | C9 | C1 | H11 | 151.7° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.8° | 180.0° |
| C10 | C11 | C12 | H8 | 177.3° | 179.4° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C11 | H9 | 0.2° | 0.0° |
| H8 | C12 | C11 | H9 | 2.7° | 0.6° |
| H11 | C1 | C | H12 | 61.2° | 60.0° |
| H11 | C1 | C | H13 | 178.8° | 179.9° |
| H11 | C1 | C | H14 | 58.8° | 60.0° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
