LCU
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 | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 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 | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.55Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C13 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C12 | sing | 1.54Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| 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 | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | |
| C3 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.5° | 121.9° |
| N | C3 | C2 | 123.5° | 120.9° |
| N | C3 | H18 | 118.2° | 119.6° |
| N | C4 | C5 | 123.3° | 120.6° |
| N | C4 | H2 | 118.4° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C3 | C2 | H11 | 120.2° | 120.4° |
| C2 | C3 | H18 | 118.2° | 119.5° |
| C4 | C5 | C1 | 118.7° | 119.0° |
| C4 | C5 | N1 | 121.4° | 120.5° |
| C5 | C4 | H2 | 118.4° | 119.6° |
| C2 | C1 | C5 | 117.3° | 118.4° |
| C2 | C1 | C | 120.6° | 120.8° |
| C1 | C2 | H11 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.8° | 120.5° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 123.3° | 120.0° |
| C5 | N1 | H1 | 118.4° | 120.0° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| O | C6 | N1 | 123.4° | 120.0° |
| O | C6 | C7 | 121.6° | 120.0° |
| N1 | C6 | C7 | 115.0° | 120.0° |
| C6 | N1 | H1 | 118.3° | 120.0° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C6 | C7 | H3 | 109.0° | 109.5° |
| C6 | C7 | H4 | 109.0° | 109.5° |
| C8 | C9 | C10 | 104.1° | 104.2° |
| C9 | C8 | C7 | 114.2° | 110.7° |
| C9 | C8 | C13 | 103.5° | 102.7° |
| C9 | C8 | H5 | 107.9° | 110.9° |
| C8 | C9 | H12 | 110.8° | 110.5° |
| C8 | C9 | H13 | 110.8° | 110.5° |
| C9 | C10 | C11 | 117.9° | 118.2° |
| C9 | C10 | C12 | 107.6° | 106.6° |
| C9 | C10 | H6 | 118.3° | 117.7° |
| C10 | C9 | H12 | 110.8° | 110.5° |
| C10 | C9 | H13 | 110.8° | 110.5° |
| C7 | C8 | C13 | 115.1° | 110.8° |
| C8 | C7 | H3 | 109.0° | 109.5° |
| C8 | C7 | H4 | 109.0° | 109.4° |
| C7 | C8 | H5 | 107.9° | 110.7° |
| C8 | C13 | C12 | 104.1° | 104.2° |
| C13 | C8 | H5 | 107.9° | 110.8° |
| C8 | C13 | H7 | 110.8° | 110.5° |
| C8 | C13 | H8 | 110.8° | 110.6° |
| C11 | C10 | C12 | 60.5° | 59.8° |
| C10 | C11 | C12 | 58.9° | 60.4° |
| C11 | C10 | H6 | 119.0° | 119.3° |
| C10 | C11 | H9 | 120.2° | 117.5° |
| C10 | C11 | H10 | 120.2° | 117.5° |
| C10 | C12 | C11 | 60.5° | 59.8° |
| C10 | C12 | C13 | 107.8° | 106.6° |
| C12 | C10 | H6 | 119.5° | 121.4° |
| C10 | C12 | H14 | 119.3° | 121.3° |
| C11 | C12 | C13 | 118.3° | 118.2° |
| C12 | C11 | H9 | 120.2° | 117.5° |
| C12 | C11 | H10 | 120.2° | 117.5° |
| C11 | C12 | H14 | 118.8° | 119.8° |
| C12 | C13 | H7 | 110.8° | 110.5° |
| C12 | C13 | H8 | 110.8° | 110.5° |
| C13 | C12 | H14 | 118.1° | 117.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 110.5° |
| H9 | C11 | H10 | 109.5° | 115.5° |
| H12 | C9 | H13 | 109.5° | 110.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H18 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 0.7° | 0.0° |
| N | C3 | C2 | C1 | 0.1° | 0.8° |
| C3 | N | C4 | H2 | 179.3° | 179.7° |
| N | C3 | C2 | H11 | 179.9° | 179.7° |
| C4 | N | C3 | C2 | 1.0° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.4° | 0.3° |
| N | C4 | C5 | N1 | 178.8° | 179.8° |
| C4 | N | C3 | H18 | 178.9° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.5° |
| C3 | C2 | C1 | C5 | 1.1° | 0.5° |
| C3 | C2 | C1 | C | 176.8° | 179.6° |
| C4 | C5 | C1 | C2 | 1.3° | 0.0° |
| C4 | C5 | C1 | N1 | 178.3° | 179.9° |
| C4 | C5 | C1 | C | 176.5° | 179.9° |
| C4 | C5 | N1 | C6 | 77.0° | 24.7° |
| C4 | C5 | N1 | H1 | 103.0° | 154.9° |
| C2 | C1 | C5 | C | 177.8° | 180.0° |
| C2 | C1 | C5 | N1 | 179.7° | 179.9° |
| C2 | C1 | C | H15 | 91.1° | 90.1° |
| C2 | C1 | C | H16 | 148.9° | 30.0° |
| C2 | C1 | C | H17 | 28.9° | 150.0° |
| C1 | C2 | C3 | H18 | 179.9° | 179.7° |
| C1 | C5 | N1 | C6 | 101.3° | 155.2° |
| C1 | C5 | N1 | H1 | 78.7° | 25.1° |
| C1 | C5 | C4 | H2 | 179.6° | 180.0° |
| C5 | C1 | C2 | H11 | 179.0° | 180.0° |
| C5 | C1 | C | H15 | 91.1° | 90.0° |
| C5 | C1 | C | H16 | 28.8° | 150.0° |
| C5 | C1 | C | H17 | 148.8° | 30.0° |
| N1 | C5 | C1 | C | 1.8° | 0.0° |
| C5 | N1 | C6 | O | 0.4° | 5.7° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 179.4° | 174.3° |
| N1 | C5 | C4 | H2 | 1.3° | 0.1° |
| C | C1 | C2 | H11 | 3.2° | 0.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 119.9° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| O | C6 | N1 | C7 | 179.8° | 180.0° |
| O | C6 | C7 | C8 | 27.8° | 0.0° |
| O | C6 | N1 | H1 | 179.6° | 174.7° |
| O | C6 | C7 | H3 | 92.4° | 120.0° |
| O | C6 | C7 | H4 | 148.1° | 120.0° |
| N1 | C6 | C7 | C8 | 152.0° | 180.0° |
| N1 | C6 | C7 | H3 | 87.8° | 60.0° |
| N1 | C6 | C7 | H4 | 31.7° | 60.0° |
| C6 | C7 | C8 | C9 | 93.4° | 71.7° |
| C6 | C7 | C8 | H3 | 120.2° | 120.0° |
| C6 | C7 | C8 | H4 | 120.2° | 120.0° |
| C6 | C7 | C8 | C13 | 147.1° | 175.0° |
| C7 | C6 | N1 | H1 | 0.6° | 5.3° |
| C6 | C7 | H3 | H4 | 119.2° | 120.0° |
| C6 | C7 | C8 | H5 | 26.6° | 51.7° |
| C8 | C9 | C10 | H12 | 119.1° | 118.7° |
| C8 | C9 | C10 | H13 | 119.2° | 118.7° |
| C9 | C8 | C7 | C13 | 119.5° | 113.3° |
| C9 | C8 | C7 | H5 | 120.0° | 123.4° |
| C9 | C8 | C13 | H5 | 114.2° | 118.5° |
| C8 | C9 | C10 | C11 | 87.3° | 40.6° |
| C8 | C9 | C10 | C12 | 21.9° | 23.6° |
| C9 | C8 | C13 | C12 | 34.4° | 38.0° |
| C9 | C8 | C7 | H3 | 146.4° | 168.3° |
| C9 | C8 | C7 | H4 | 26.8° | 48.3° |
| C8 | C9 | C10 | H6 | 117.5° | 164.0° |
| C9 | C8 | C13 | H7 | 84.7° | 156.6° |
| C9 | C8 | C13 | H8 | 153.5° | 80.7° |
| C8 | C9 | H12 | H13 | 122.5° | 122.6° |
| C10 | C9 | C8 | C7 | 91.2° | 156.3° |
| C10 | C9 | C8 | C13 | 34.6° | 38.0° |
| C9 | C10 | C11 | C12 | 95.4° | 93.6° |
| C9 | C10 | C11 | H6 | 155.1° | 155.0° |
| C9 | C10 | C12 | H6 | 138.7° | 138.6° |
| C9 | C10 | C12 | C13 | 0.3° | 0.0° |
| C10 | C9 | C8 | H5 | 148.8° | 80.5° |
| C9 | C10 | C11 | H9 | 155.4° | 158.8° |
| C9 | C10 | C11 | H10 | 13.8° | 14.0° |
| C10 | C9 | H12 | H13 | 122.5° | 122.6° |
| C9 | C10 | C12 | H14 | 138.8° | 138.0° |
| C7 | C8 | C13 | H5 | 120.5° | 123.2° |
| C7 | C8 | C13 | C12 | 90.9° | 156.3° |
| C8 | C7 | H3 | H4 | 119.2° | 120.0° |
| C7 | C8 | C13 | H7 | 150.0° | 85.1° |
| C7 | C8 | C13 | H8 | 28.3° | 37.6° |
| C7 | C8 | C9 | H12 | 27.9° | 37.6° |
| C7 | C8 | C9 | H13 | 149.6° | 85.0° |
| C8 | C13 | C12 | C10 | 21.3° | 23.7° |
| C8 | C13 | C12 | C11 | 86.9° | 40.5° |
| C8 | C13 | C12 | H7 | 119.1° | 118.6° |
| C8 | C13 | C12 | H8 | 119.1° | 118.8° |
| C13 | C8 | C7 | H3 | 26.9° | 55.0° |
| C13 | C8 | C7 | H4 | 92.6° | 65.0° |
| C8 | C13 | H7 | H8 | 122.5° | 122.7° |
| C13 | C8 | C9 | H12 | 153.7° | 80.7° |
| C13 | C8 | C9 | H13 | 84.6° | 156.7° |
| C8 | C13 | C12 | H14 | 117.8° | 163.6° |
| C11 | C10 | C12 | H6 | 108.6° | 108.0° |
| C10 | C11 | C12 | H9 | 109.2° | 107.6° |
| C10 | C11 | C12 | H10 | 109.2° | 107.6° |
| C10 | C11 | C12 | C13 | 95.5° | 93.6° |
| C10 | C11 | H9 | H10 | 145.3° | 145.5° |
| C11 | C10 | C9 | H12 | 153.6° | 159.3° |
| C11 | C10 | C9 | H13 | 31.9° | 78.1° |
| C11 | C10 | C12 | H14 | 108.5° | 108.6° |
| C10 | C12 | C13 | H14 | 139.1° | 139.9° |
| C10 | C12 | C13 | H7 | 97.8° | 142.3° |
| C10 | C12 | C13 | H8 | 140.5° | 95.1° |
| C12 | C10 | C9 | H12 | 141.0° | 95.1° |
| C12 | C10 | C9 | H13 | 97.3° | 142.3° |
| C11 | C12 | C13 | H14 | 155.3° | 155.9° |
| C11 | C12 | C13 | H7 | 32.2° | 78.1° |
| C11 | C12 | C13 | H8 | 154.0° | 159.3° |
| C12 | C11 | H9 | H10 | 145.3° | 145.5° |
| C12 | C13 | C8 | H5 | 148.6° | 80.5° |
| C13 | C12 | C10 | H6 | 138.4° | 138.6° |
| C12 | C13 | H7 | H8 | 122.5° | 122.6° |
| C13 | C12 | C11 | H9 | 155.3° | 158.8° |
| C13 | C12 | C11 | H10 | 13.7° | 14.0° |
| H3 | C7 | C8 | H5 | 93.7° | 68.3° |
| H4 | C7 | C8 | H5 | 146.8° | 171.7° |
| H5 | C8 | C13 | H7 | 29.5° | 38.2° |
| H5 | C8 | C13 | H8 | 92.3° | 160.8° |
| H5 | C8 | C9 | H12 | 92.1° | 160.8° |
| H5 | C8 | C9 | H13 | 29.7° | 38.2° |
| H6 | C10 | C11 | H9 | 0.3° | 3.8° |
| H6 | C10 | C11 | H10 | 141.3° | 141.0° |
| H6 | C10 | C9 | H12 | 1.7° | 45.3° |
| H6 | C10 | C9 | H13 | 123.4° | 77.3° |
| H6 | C10 | C12 | H14 | 0.1° | 0.6° |
| H7 | C13 | C12 | H14 | 123.1° | 77.8° |
| H8 | C13 | C12 | H14 | 1.4° | 44.8° |
| H9 | C11 | C12 | H14 | 0.2° | 3.5° |
| H10 | C11 | C12 | H14 | 141.5° | 141.3° |
| H11 | C2 | C3 | H18 | 0.2° | 0.2° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
