LCL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.80Å | 1.79Å | |
| C1 | CL2 | sing | 1.80Å | 1.79Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | doub | 1.21Å | 1.24Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C3 | sing | 1.46Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.39Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| O9B | N9 | doub | 1.22Å | 1.47Å | |
| C9 | N9 | sing | 1.48Å | 1.33Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | O9A | sing | 1.22Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | CL2 | 109.3° | 109.5° |
| CL1 | C1 | C2 | 109.5° | 109.4° |
| CL1 | C1 | H1 | 107.7° | 109.5° |
| CL2 | C1 | C2 | 111.7° | 109.5° |
| CL2 | C1 | H1 | 107.7° | 109.5° |
| C1 | C2 | O2 | 120.7° | 120.0° |
| C1 | C2 | N2 | 115.2° | 120.0° |
| C2 | C1 | H1 | 110.8° | 109.4° |
| O2 | C2 | N2 | 124.1° | 120.0° |
| C2 | N2 | C3 | 121.2° | 120.0° |
| C2 | N2 | H2 | 119.4° | 120.0° |
| N2 | C3 | C4 | 110.2° | 109.5° |
| N2 | C3 | C5 | 115.7° | 109.5° |
| C3 | N2 | H2 | 119.4° | 120.0° |
| N2 | C3 | H3 | 107.5° | 109.5° |
| C3 | C4 | O4 | 108.9° | 109.5° |
| C4 | C3 | C5 | 109.3° | 109.5° |
| C4 | C3 | H3 | 106.8° | 109.5° |
| C3 | C4 | H4 | 109.6° | 109.5° |
| C3 | C4 | H5 | 109.6° | 109.5° |
| O4 | C4 | H4 | 109.6° | 109.4° |
| O4 | C4 | H5 | 109.6° | 109.5° |
| C4 | O4 | H6 | 109.5° | 114.0° |
| C3 | C5 | C6 | 117.5° | 109.5° |
| C3 | C5 | O5 | 109.3° | 109.5° |
| C5 | C3 | H3 | 106.8° | 109.5° |
| C3 | C5 | H7 | 105.9° | 109.5° |
| C10 | C11 | C6 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.6° | 120.0° |
| C11 | C10 | H13 | 119.7° | 120.0° |
| C10 | C11 | H14 | 120.1° | 120.0° |
| C11 | C6 | C5 | 123.5° | 120.0° |
| C11 | C6 | C7 | 119.4° | 120.0° |
| C6 | C11 | H14 | 120.0° | 120.0° |
| C10 | C9 | N9 | 121.1° | 120.0° |
| C10 | C9 | C8 | 119.4° | 120.0° |
| C9 | C10 | H13 | 119.7° | 120.0° |
| C6 | C5 | O5 | 109.0° | 109.4° |
| C5 | C6 | C7 | 117.0° | 120.0° |
| C6 | C5 | H7 | 107.5° | 109.5° |
| O5 | C5 | H7 | 107.1° | 109.4° |
| C5 | O5 | H8 | 109.5° | 114.1° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | H9 | 119.7° | 120.0° |
| O9B | N9 | C9 | 110.9° | 120.0° |
| O9B | N9 | O9A | 107.9° | 119.9° |
| N9 | C9 | C8 | 118.9° | 120.0° |
| C9 | N9 | O9A | 109.9° | 120.0° |
| C9 | C8 | C7 | 120.1° | 120.0° |
| C9 | C8 | H10 | 119.9° | 120.0° |
| C8 | C7 | H9 | 119.7° | 119.9° |
| C7 | C8 | H10 | 120.0° | 120.1° |
| H4 | C4 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | CL2 | C2 | 121.3° | 120.0° |
| CL1 | C1 | CL2 | H1 | 116.8° | 120.1° |
| CL1 | C1 | C2 | H1 | 118.7° | 120.0° |
| CL1 | C1 | C2 | O2 | 162.1° | 125.0° |
| CL1 | C1 | C2 | N2 | 16.0° | 55.0° |
| CL2 | C1 | C2 | H1 | 120.1° | 120.0° |
| CL2 | C1 | C2 | O2 | 76.7° | 5.0° |
| CL2 | C1 | C2 | N2 | 105.2° | 175.0° |
| C1 | C2 | O2 | N2 | 177.9° | 180.0° |
| C1 | C2 | N2 | C3 | 177.9° | 180.0° |
| C1 | C2 | N2 | H2 | 2.1° | 0.0° |
| O2 | C2 | N2 | C3 | 0.1° | 0.0° |
| O2 | C2 | C1 | H1 | 43.4° | 115.0° |
| O2 | C2 | N2 | H2 | 179.8° | 180.0° |
| C2 | N2 | C3 | H2 | 180.0° | 180.0° |
| C2 | N2 | C3 | C4 | 130.4° | 85.0° |
| C2 | N2 | C3 | C5 | 105.0° | 155.0° |
| N2 | C2 | C1 | H1 | 134.6° | 65.0° |
| C2 | N2 | C3 | H3 | 14.3° | 35.0° |
| N2 | C3 | C4 | C5 | 128.3° | 120.0° |
| N2 | C3 | C4 | H3 | 116.5° | 120.0° |
| N2 | C3 | C4 | O4 | 71.9° | 65.0° |
| N2 | C3 | C5 | H3 | 119.7° | 120.1° |
| N2 | C3 | C5 | C6 | 10.2° | 60.0° |
| N2 | C3 | C5 | O5 | 135.1° | 59.9° |
| N2 | C3 | C4 | H4 | 168.1° | 175.0° |
| N2 | C3 | C4 | H5 | 48.0° | 55.0° |
| N2 | C3 | C5 | H7 | 109.9° | 179.9° |
| C3 | C4 | O4 | H4 | 120.0° | 120.0° |
| C3 | C4 | O4 | H5 | 119.9° | 120.0° |
| C4 | C3 | C5 | H3 | 115.2° | 120.0° |
| C4 | C3 | C5 | C6 | 114.9° | 180.0° |
| C4 | C3 | C5 | O5 | 10.0° | 60.0° |
| C4 | C3 | N2 | H2 | 49.7° | 95.0° |
| C3 | C4 | H4 | H5 | 120.2° | 120.0° |
| C3 | C4 | O4 | H6 | 180.0° | 180.0° |
| C4 | C3 | C5 | H7 | 125.0° | 60.0° |
| O4 | C4 | C3 | C5 | 56.3° | 55.0° |
| O4 | C4 | C3 | H3 | 171.6° | 175.0° |
| O4 | C4 | H4 | H5 | 120.2° | 120.0° |
| C3 | C5 | C6 | C11 | 16.7° | 80.2° |
| C3 | C5 | C6 | O5 | 125.0° | 120.0° |
| C3 | C5 | C6 | H7 | 119.2° | 120.0° |
| C3 | C5 | O5 | H7 | 114.3° | 120.1° |
| C3 | C5 | C6 | C7 | 166.7° | 100.0° |
| C5 | C3 | N2 | H2 | 75.0° | 25.0° |
| C5 | C3 | C4 | H4 | 63.6° | 65.0° |
| C5 | C3 | C4 | H5 | 176.3° | 175.0° |
| C3 | C5 | O5 | H8 | 180.0° | 59.9° |
| C10 | C11 | C6 | H14 | 180.0° | 179.6° |
| C11 | C10 | C9 | H13 | 180.0° | 179.8° |
| C10 | C11 | C6 | C5 | 176.7° | 179.8° |
| C10 | C11 | C6 | C7 | 0.3° | 0.5° |
| C11 | C10 | C9 | N9 | 171.8° | 179.8° |
| C11 | C10 | C9 | C8 | 0.9° | 0.1° |
| C6 | C11 | C10 | C9 | 0.6° | 0.4° |
| C11 | C6 | C5 | C7 | 176.6° | 179.8° |
| C11 | C6 | C5 | O5 | 108.3° | 39.8° |
| C11 | C6 | C7 | C8 | 0.9° | 0.3° |
| C11 | C6 | C5 | H7 | 136.0° | 159.7° |
| C11 | C6 | C7 | H9 | 179.1° | 179.8° |
| C6 | C11 | C10 | H13 | 179.3° | 179.8° |
| C10 | C9 | N9 | O9B | 25.7° | 0.0° |
| C10 | C9 | N9 | C8 | 170.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C10 | C9 | N9 | O9A | 144.9° | 180.0° |
| C10 | C9 | C8 | H10 | 179.7° | 180.0° |
| C9 | C10 | C11 | H14 | 179.4° | 180.0° |
| C6 | C5 | O5 | H7 | 116.0° | 120.0° |
| C5 | C6 | C7 | C8 | 177.6° | 180.0° |
| C6 | C5 | C3 | H3 | 129.8° | 60.0° |
| C6 | C5 | O5 | H8 | 50.3° | 60.0° |
| C5 | C6 | C7 | H9 | 2.4° | 0.0° |
| C5 | C6 | C11 | H14 | 3.2° | 0.2° |
| O5 | C5 | C6 | C7 | 68.2° | 140.0° |
| O5 | C5 | C3 | H3 | 105.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 47.5° | 20.0° |
| C6 | C7 | C8 | H10 | 179.4° | 180.0° |
| C7 | C6 | C11 | H14 | 179.7° | 179.9° |
| O9B | N9 | C9 | O9A | 119.2° | 179.9° |
| O9B | N9 | C9 | C8 | 163.4° | 180.0° |
| N9 | C9 | C8 | C7 | 171.3° | 180.0° |
| N9 | C9 | C8 | H10 | 8.7° | 0.0° |
| N9 | C9 | C10 | H13 | 8.2° | 0.0° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C8 | C9 | N9 | O9A | 44.2° | 0.0° |
| C9 | C8 | C7 | H9 | 179.4° | 180.0° |
| C8 | C9 | C10 | H13 | 179.1° | 180.0° |
| H2 | N2 | C3 | H3 | 165.7° | 145.0° |
| H3 | C3 | C4 | H4 | 51.6° | 55.0° |
| H3 | C3 | C4 | H5 | 68.5° | 65.0° |
| H3 | C3 | C5 | H7 | 9.8° | 60.0° |
| H4 | C4 | O4 | H6 | 60.0° | 60.0° |
| H5 | C4 | O4 | H6 | 60.1° | 59.9° |
| H7 | C5 | O5 | H8 | 65.7° | 180.0° |
| H9 | C7 | C8 | H10 | 0.6° | 0.0° |
| H13 | C10 | C11 | H14 | 0.6° | 0.2° |
