UL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | doub | 1.21Å | 1.33Å | |
| O4 | C16 | sing | 1.35Å | 1.22Å | |
| C16 | C15 | sing | 1.48Å | 1.50Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | O2 | doub | 1.22Å | 1.21Å | |
| C10 | N | sing | 1.35Å | 1.34Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| N | C9 | sing | 1.40Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.51Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C16 | O4 | 119.8° | 120.0° |
| O3 | C16 | C15 | 119.8° | 120.0° |
| O4 | C16 | C15 | 120.5° | 120.0° |
| C16 | O4 | H1 | 109.5° | 117.0° |
| C16 | C15 | C14 | 120.0° | 120.1° |
| C16 | C15 | C17 | 119.6° | 120.1° |
| C15 | C14 | C13 | 119.1° | 120.1° |
| C14 | C15 | C17 | 120.4° | 119.9° |
| C15 | C14 | H2 | 120.4° | 119.9° |
| C14 | C13 | C12 | 121.0° | 120.3° |
| C13 | C14 | H2 | 120.4° | 120.0° |
| C14 | C13 | H3 | 119.5° | 119.8° |
| C15 | C17 | C11 | 119.8° | 119.7° |
| C15 | C17 | H5 | 120.1° | 120.1° |
| C13 | C12 | C11 | 119.2° | 120.2° |
| C12 | C13 | H3 | 119.5° | 119.8° |
| C13 | C12 | H4 | 120.4° | 119.9° |
| C17 | C11 | C12 | 120.5° | 119.8° |
| C17 | C11 | C10 | 118.1° | 120.0° |
| C11 | C17 | H5 | 120.1° | 120.2° |
| C12 | C11 | C10 | 121.4° | 120.1° |
| C11 | C12 | H4 | 120.4° | 119.9° |
| C11 | C10 | O2 | 116.8° | 120.0° |
| C11 | C10 | N | 119.7° | 120.0° |
| O2 | C10 | N | 123.5° | 120.0° |
| C10 | N | C9 | 122.4° | 120.0° |
| C10 | N | H6 | 118.8° | 120.0° |
| C7 | C6 | C5 | 118.7° | 120.0° |
| C7 | C6 | O1 | 122.9° | 120.0° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| N | C9 | C8 | 121.2° | 120.0° |
| N | C9 | C2 | 120.1° | 120.0° |
| C9 | N | H6 | 118.8° | 120.0° |
| C9 | C8 | C5 | 120.0° | 119.8° |
| C8 | C9 | C2 | 118.6° | 120.0° |
| C9 | C8 | H7 | 120.0° | 120.1° |
| C8 | C5 | C6 | 119.7° | 120.1° |
| C8 | C5 | C4 | 121.3° | 119.8° |
| C5 | C8 | H7 | 120.0° | 120.1° |
| C9 | C2 | O | 118.1° | 119.9° |
| C9 | C2 | C3 | 121.7° | 120.2° |
| C5 | C6 | O1 | 118.4° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.1° |
| C5 | C4 | C3 | 118.5° | 120.0° |
| C5 | C4 | H11 | 120.8° | 120.0° |
| O | C2 | C3 | 120.2° | 119.9° |
| C2 | O | C1 | 120.6° | 117.0° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C3 | H12 | 120.0° | 119.9° |
| O | C1 | C | 106.2° | 109.5° |
| O | C1 | H13 | 110.3° | 109.5° |
| O | C1 | H14 | 110.3° | 109.4° |
| C3 | C4 | H11 | 120.7° | 120.0° |
| C4 | C3 | H12 | 120.0° | 119.9° |
| C | C1 | H13 | 110.3° | 109.5° |
| C | C1 | H14 | 110.3° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | O4 | C15 | 179.2° | 180.0° |
| O3 | C16 | C15 | C14 | 7.8° | 179.7° |
| O3 | C16 | C15 | C17 | 172.6° | 0.0° |
| O3 | C16 | O4 | H1 | 0.0° | 0.0° |
| O4 | C16 | C15 | C14 | 171.3° | 0.3° |
| O4 | C16 | C15 | C17 | 8.2° | 180.0° |
| C16 | C15 | C14 | C17 | 179.5° | 179.7° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C16 | C15 | C17 | C11 | 179.9° | 179.7° |
| C15 | C16 | O4 | H1 | 179.1° | 180.0° |
| C16 | C15 | C14 | H2 | 0.1° | 0.0° |
| C16 | C15 | C17 | H5 | 0.1° | 0.1° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | C17 | C11 | 0.5° | 0.6° |
| C15 | C14 | C13 | H3 | 179.7° | 180.0° |
| C14 | C15 | C17 | H5 | 179.5° | 179.8° |
| C13 | C14 | C15 | C17 | 0.5° | 0.3° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H4 | 179.9° | 180.0° |
| C15 | C17 | C11 | H5 | 180.0° | 179.6° |
| C15 | C17 | C11 | C12 | 0.3° | 0.6° |
| C15 | C17 | C11 | C10 | 179.5° | 179.7° |
| C17 | C15 | C14 | H2 | 179.4° | 179.7° |
| C13 | C12 | C11 | C17 | 0.1° | 0.3° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.7° | 180.0° |
| C12 | C13 | C14 | H2 | 179.7° | 180.0° |
| C17 | C11 | C12 | C10 | 179.9° | 179.7° |
| C17 | C11 | C10 | O2 | 14.6° | 0.3° |
| C17 | C11 | C10 | N | 164.8° | 179.7° |
| C17 | C11 | C12 | H4 | 179.8° | 179.7° |
| C12 | C11 | C10 | O2 | 165.3° | 180.0° |
| C12 | C11 | C10 | N | 15.3° | 0.0° |
| C11 | C12 | C13 | H3 | 179.9° | 180.0° |
| C12 | C11 | C17 | H5 | 179.7° | 179.7° |
| C11 | C10 | O2 | N | 179.4° | 180.0° |
| C11 | C10 | N | C9 | 178.7° | 175.5° |
| C10 | C11 | C12 | H4 | 0.3° | 0.0° |
| C10 | C11 | C17 | H5 | 0.5° | 0.0° |
| C11 | C10 | N | H6 | 1.4° | 4.5° |
| O2 | C10 | N | C9 | 0.7° | 4.5° |
| O2 | C10 | N | H6 | 179.3° | 175.5° |
| C10 | N | C9 | H6 | 180.0° | 180.0° |
| C10 | N | C9 | C8 | 115.0° | 34.7° |
| C10 | N | C9 | C2 | 67.2° | 145.6° |
| C7 | C6 | C5 | C8 | 4.2° | 180.0° |
| C7 | C6 | C5 | O1 | 177.9° | 180.0° |
| C7 | C6 | C5 | C4 | 175.3° | 0.1° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| N | C9 | C8 | C2 | 177.8° | 179.7° |
| N | C9 | C8 | C5 | 179.1° | 180.0° |
| N | C9 | C2 | O | 1.9° | 0.0° |
| N | C9 | C2 | C3 | 179.4° | 179.7° |
| N | C9 | C8 | H7 | 0.8° | 0.0° |
| C9 | C8 | C5 | H7 | 180.0° | 180.0° |
| C9 | C8 | C5 | C6 | 178.9° | 180.0° |
| C9 | C8 | C5 | C4 | 0.6° | 0.0° |
| C8 | C9 | C2 | O | 179.8° | 179.7° |
| C8 | C9 | C2 | C3 | 1.5° | 0.6° |
| C8 | C9 | N | H6 | 65.0° | 145.3° |
| C5 | C8 | C9 | C2 | 1.3° | 0.3° |
| C8 | C5 | C6 | C4 | 179.4° | 180.0° |
| C8 | C5 | C6 | O1 | 177.9° | 0.0° |
| C8 | C5 | C4 | C3 | 0.0° | 0.0° |
| C8 | C5 | C4 | H11 | 180.0° | 179.9° |
| C9 | C2 | O | C3 | 178.7° | 179.7° |
| C9 | C2 | O | C1 | 167.3° | 180.0° |
| C9 | C2 | C3 | C4 | 1.0° | 0.7° |
| C2 | C9 | N | H6 | 112.8° | 34.4° |
| C2 | C9 | C8 | H7 | 178.7° | 179.7° |
| C9 | C2 | C3 | H12 | 179.0° | 179.7° |
| C6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C6 | C5 | C8 | H7 | 1.2° | 0.0° |
| C5 | C6 | C7 | H8 | 177.8° | 60.0° |
| C5 | C6 | C7 | H9 | 57.8° | 180.0° |
| C5 | C6 | C7 | H10 | 62.2° | 60.0° |
| C6 | C5 | C4 | H11 | 0.6° | 0.1° |
| O1 | C6 | C5 | C4 | 2.6° | 180.0° |
| O1 | C6 | C7 | H8 | 0.0° | 120.0° |
| O1 | C6 | C7 | H9 | 120.0° | 0.0° |
| O1 | C6 | C7 | H10 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.4° |
| C5 | C4 | C3 | H11 | 180.0° | 179.9° |
| C4 | C5 | C8 | H7 | 179.4° | 180.0° |
| C5 | C4 | C3 | H12 | 179.8° | 180.0° |
| O | C2 | C3 | C4 | 179.7° | 179.6° |
| C2 | O | C1 | C | 177.1° | 180.0° |
| O | C2 | C3 | H12 | 0.3° | 0.0° |
| C2 | O | C1 | H13 | 57.6° | 60.0° |
| C2 | O | C1 | H14 | 63.4° | 60.0° |
| C3 | C2 | O | C1 | 11.5° | 0.3° |
| C2 | C3 | C4 | H12 | 180.0° | 179.7° |
| C2 | C3 | C4 | H11 | 179.8° | 179.7° |
| O | C1 | C | H13 | 119.5° | 120.0° |
| O | C1 | C | H14 | 119.5° | 120.0° |
| O | C1 | H13 | H14 | 121.6° | 120.0° |
| O | C1 | C | H15 | 180.0° | 60.0° |
| O | C1 | C | H16 | 60.0° | 60.0° |
| O | C1 | C | H17 | 60.0° | 180.0° |
| C | C1 | H13 | H14 | 121.5° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| H2 | C14 | C13 | H3 | 0.3° | 0.1° |
| H3 | C13 | C12 | H4 | 0.1° | 0.1° |
| H8 | C7 | H9 | H10 | 120.0° | 120.0° |
| H11 | C4 | C3 | H12 | 0.2° | 0.1° |
| H13 | C1 | C | H15 | 60.5° | 180.0° |
| H13 | C1 | C | H16 | 179.5° | 60.0° |
| H13 | C1 | C | H17 | 59.4° | 60.0° |
| H14 | C1 | C | H15 | 60.5° | 60.0° |
| H14 | C1 | C | H16 | 59.5° | 180.0° |
| H14 | C1 | C | H17 | 179.5° | 60.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
