LUC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| O2 | C15 | doub | 1.21Å | 1.23Å | |
| N2 | C15 | sing | 1.35Å | 1.35Å | |
| N2 | C13 | sing | 1.47Å | 1.50Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.6° | 121.7° |
| N | C3 | C2 | 123.5° | 121.0° |
| N | C3 | H16 | 118.2° | 119.5° |
| N | C4 | C5 | 123.2° | 120.7° |
| N | C4 | H2 | 118.4° | 119.6° |
| C3 | C2 | C1 | 119.5° | 119.2° |
| C3 | C2 | H8 | 120.2° | 120.4° |
| C2 | C3 | H16 | 118.2° | 119.6° |
| C4 | C5 | C1 | 118.8° | 119.0° |
| C4 | C5 | N1 | 120.9° | 120.5° |
| C5 | C4 | H2 | 118.4° | 119.7° |
| C2 | C1 | C5 | 117.3° | 118.4° |
| C2 | C1 | C | 120.5° | 120.8° |
| C1 | C2 | H8 | 120.2° | 120.3° |
| C1 | C5 | N1 | 119.9° | 120.5° |
| C5 | C1 | C | 122.1° | 120.8° |
| C5 | N1 | C6 | 123.5° | 120.0° |
| C5 | N1 | H1 | 118.2° | 120.0° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.4° | 109.4° |
| N1 | C6 | O | 123.3° | 120.0° |
| N1 | C6 | C7 | 114.7° | 120.0° |
| C6 | N1 | H1 | 118.3° | 119.9° |
| O | C6 | C7 | 121.9° | 120.0° |
| C6 | C7 | C8 | 111.7° | 109.5° |
| C6 | C7 | H3 | 108.9° | 109.4° |
| C6 | C7 | H4 | 108.9° | 109.4° |
| CL | C10 | C9 | 119.0° | 120.0° |
| CL | C10 | C11 | 119.1° | 120.0° |
| O2 | C15 | N2 | 131.9° | 135.6° |
| O2 | C15 | C14 | 135.6° | 135.6° |
| C15 | N2 | C13 | 92.5° | 98.2° |
| N2 | C15 | C14 | 92.5° | 88.9° |
| C15 | N2 | H6 | 133.7° | 130.9° |
| N2 | C13 | C14 | 86.4° | 83.9° |
| N2 | C13 | O1 | 114.3° | 114.1° |
| N2 | C13 | H5 | 115.0° | 114.3° |
| C13 | N2 | H6 | 133.7° | 130.9° |
| C15 | C14 | C13 | 84.8° | 89.0° |
| C15 | C14 | H11 | 115.3° | 113.2° |
| C15 | C14 | H12 | 115.2° | 113.3° |
| C10 | C9 | C8 | 119.6° | 120.1° |
| C9 | C10 | C11 | 121.9° | 120.0° |
| C10 | C9 | H10 | 120.2° | 119.9° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C9 | C8 | C16 | 119.4° | 120.1° |
| C8 | C9 | H10 | 120.2° | 119.9° |
| C10 | C11 | C12 | 118.1° | 119.9° |
| C10 | C11 | H7 | 120.9° | 120.1° |
| C14 | C13 | O1 | 106.7° | 114.1° |
| C14 | C13 | H5 | 114.4° | 114.1° |
| C13 | C14 | H11 | 115.2° | 113.3° |
| C13 | C14 | H12 | 115.2° | 113.3° |
| C13 | O1 | C12 | 110.9° | 117.0° |
| O1 | C13 | H5 | 116.1° | 113.2° |
| C7 | C8 | C16 | 120.2° | 120.0° |
| C8 | C7 | H3 | 108.9° | 109.5° |
| C8 | C7 | H4 | 108.9° | 109.5° |
| C8 | C16 | C12 | 119.8° | 119.9° |
| C8 | C16 | H9 | 120.1° | 120.1° |
| C11 | C12 | C16 | 121.2° | 119.9° |
| C11 | C12 | O1 | 120.3° | 120.1° |
| C12 | C11 | H7 | 121.0° | 120.0° |
| C16 | C12 | O1 | 118.4° | 120.0° |
| C12 | C16 | H9 | 120.1° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 112.7° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H16 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 0.6° | 0.0° |
| N | C3 | C2 | C1 | 0.9° | 0.8° |
| C3 | N | C4 | H2 | 179.4° | 179.8° |
| N | C3 | C2 | H8 | 179.1° | 179.7° |
| C4 | N | C3 | C2 | 0.5° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 1.4° | 0.3° |
| N | C4 | C5 | N1 | 171.8° | 179.8° |
| C4 | N | C3 | H16 | 179.5° | 180.0° |
| C3 | C2 | C1 | H8 | 180.0° | 179.5° |
| C3 | C2 | C1 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | C | 177.2° | 179.5° |
| C4 | C5 | C1 | C2 | 1.0° | 0.0° |
| C4 | C5 | C1 | N1 | 173.3° | 179.9° |
| C4 | C5 | C1 | C | 178.2° | 180.0° |
| C4 | C5 | N1 | C6 | 81.3° | 24.7° |
| C4 | C5 | N1 | H1 | 98.7° | 154.9° |
| C2 | C1 | C5 | C | 177.3° | 180.0° |
| C2 | C1 | C5 | N1 | 172.3° | 179.9° |
| C2 | C1 | C | H13 | 91.4° | 90.1° |
| C2 | C1 | C | H14 | 148.6° | 30.0° |
| C2 | C1 | C | H15 | 28.7° | 150.0° |
| C1 | C2 | C3 | H16 | 179.1° | 179.8° |
| C1 | C5 | N1 | C6 | 91.8° | 155.2° |
| C1 | C5 | N1 | H1 | 88.1° | 25.2° |
| C1 | C5 | C4 | H2 | 178.6° | 179.9° |
| C5 | C1 | C2 | H8 | 179.9° | 180.0° |
| C5 | C1 | C | H13 | 91.4° | 89.9° |
| C5 | C1 | C | H14 | 28.5° | 150.0° |
| C5 | C1 | C | H15 | 148.5° | 30.0° |
| N1 | C5 | C1 | C | 4.9° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 3.8° | 5.7° |
| C5 | N1 | C6 | C7 | 174.9° | 174.3° |
| N1 | C5 | C4 | H2 | 8.1° | 0.0° |
| C | C1 | C2 | H8 | 2.8° | 0.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| N1 | C6 | O | C7 | 178.6° | 180.0° |
| N1 | C6 | C7 | C8 | 151.9° | 180.0° |
| N1 | C6 | C7 | H3 | 87.8° | 60.0° |
| N1 | C6 | C7 | H4 | 31.5° | 60.0° |
| O | C6 | C7 | C8 | 29.4° | 0.0° |
| O | C6 | N1 | H1 | 176.2° | 174.6° |
| O | C6 | C7 | H3 | 90.9° | 120.0° |
| O | C6 | C7 | H4 | 149.8° | 120.0° |
| C6 | C7 | C8 | C9 | 101.5° | 90.3° |
| C6 | C7 | C8 | H3 | 120.3° | 120.0° |
| C6 | C7 | C8 | H4 | 120.3° | 120.0° |
| C6 | C7 | C8 | C16 | 73.5° | 90.0° |
| C7 | C6 | N1 | H1 | 5.1° | 5.4° |
| C6 | C7 | H3 | H4 | 119.0° | 119.9° |
| CL | C10 | C9 | C11 | 178.2° | 179.6° |
| CL | C10 | C9 | C8 | 178.0° | 179.7° |
| CL | C10 | C11 | C12 | 177.5° | 179.9° |
| CL | C10 | C11 | H7 | 2.5° | 0.3° |
| CL | C10 | C9 | H10 | 2.0° | 0.4° |
| O2 | C15 | N2 | C14 | 177.3° | 179.9° |
| O2 | C15 | N2 | C13 | 161.8° | 179.9° |
| O2 | C15 | C14 | C13 | 162.0° | 179.9° |
| O2 | C15 | N2 | H6 | 18.2° | 0.0° |
| O2 | C15 | C14 | H11 | 46.5° | 65.1° |
| O2 | C15 | C14 | H12 | 82.6° | 64.9° |
| C15 | N2 | C13 | H6 | 180.0° | 179.9° |
| C15 | N2 | C13 | C14 | 15.3° | 0.0° |
| C15 | N2 | C13 | O1 | 122.1° | 113.7° |
| C15 | N2 | C13 | H5 | 99.9° | 113.8° |
| N2 | C15 | C14 | H11 | 130.6° | 115.0° |
| N2 | C15 | C14 | H12 | 100.4° | 115.0° |
| N2 | C13 | C14 | O1 | 114.3° | 113.7° |
| N2 | C13 | C14 | H5 | 115.8° | 113.9° |
| N2 | C13 | O1 | H5 | 137.5° | 133.0° |
| N2 | C13 | O1 | C12 | 119.7° | 100.8° |
| N2 | C13 | C14 | H11 | 129.1° | 115.0° |
| N2 | C13 | C14 | H12 | 101.9° | 115.0° |
| C15 | C14 | C13 | H11 | 115.5° | 115.0° |
| C15 | C14 | C13 | H12 | 115.5° | 115.0° |
| C15 | C14 | C13 | O1 | 127.9° | 113.7° |
| C15 | C14 | C13 | H5 | 102.2° | 113.9° |
| C14 | C15 | N2 | H6 | 164.6° | 180.0° |
| C15 | C14 | H11 | H12 | 131.8° | 130.3° |
| C10 | C9 | C8 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 173.6° | 179.9° |
| C10 | C9 | C8 | C16 | 1.4° | 0.2° |
| C9 | C10 | C11 | C12 | 0.7° | 0.3° |
| C9 | C10 | C11 | H7 | 179.3° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C16 | 175.0° | 179.7° |
| C9 | C8 | C16 | C12 | 2.4° | 0.2° |
| C9 | C8 | C7 | H3 | 138.2° | 149.7° |
| C9 | C8 | C7 | H4 | 18.8° | 29.7° |
| C9 | C8 | C16 | H9 | 177.7° | 179.8° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C10 | C11 | C12 | C16 | 0.3° | 0.3° |
| C10 | C11 | C12 | O1 | 177.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.9° | 179.9° |
| C14 | C13 | O1 | H5 | 128.8° | 132.8° |
| C14 | C13 | O1 | C12 | 146.6° | 165.0° |
| C14 | C13 | N2 | H6 | 164.7° | 180.0° |
| C13 | C14 | H11 | H12 | 131.8° | 130.3° |
| C13 | O1 | C12 | C11 | 76.6° | 0.1° |
| C13 | O1 | C12 | C16 | 100.7° | 179.7° |
| O1 | C13 | N2 | H6 | 57.9° | 66.3° |
| O1 | C13 | C14 | H11 | 116.6° | 1.2° |
| O1 | C13 | C14 | H12 | 12.4° | 131.2° |
| C7 | C8 | C16 | C12 | 172.6° | 179.9° |
| C8 | C7 | H3 | H4 | 119.0° | 120.1° |
| C7 | C8 | C16 | H9 | 7.3° | 0.1° |
| C7 | C8 | C9 | H10 | 6.4° | 0.0° |
| C8 | C16 | C12 | C11 | 1.8° | 0.0° |
| C8 | C16 | C12 | H9 | 180.0° | 180.0° |
| C8 | C16 | C12 | O1 | 175.5° | 179.7° |
| C16 | C8 | C7 | H3 | 46.9° | 30.0° |
| C16 | C8 | C7 | H4 | 166.2° | 150.0° |
| C16 | C8 | C9 | H10 | 178.6° | 179.7° |
| C11 | C12 | C16 | O1 | 177.3° | 179.7° |
| C11 | C12 | C16 | H9 | 178.2° | 180.0° |
| C16 | C12 | C11 | H7 | 179.7° | 179.9° |
| C12 | O1 | C13 | H5 | 17.8° | 32.2° |
| O1 | C12 | C11 | H7 | 3.0° | 0.2° |
| O1 | C12 | C16 | H9 | 4.5° | 0.3° |
| H5 | C13 | N2 | H6 | 80.1° | 66.2° |
| H5 | C13 | C14 | H11 | 13.3° | 131.1° |
| H5 | C13 | C14 | H12 | 142.3° | 1.1° |
| H8 | C2 | C3 | H16 | 0.9° | 0.3° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
