31L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| C19 | N18 | sing | 1.47Å | 1.44Å | |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| N18 | C23 | sing | 1.47Å | 1.45Å | |
| N18 | C15 | sing | 1.40Å | 1.38Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.35Å | |
| C06 | O07 | sing | 1.36Å | 1.36Å | |
| O07 | C08 | sing | 1.43Å | 1.44Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| O05 | H13 | sing | 0.97Å | 0.95Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | O21 | 110.7° | 109.2° |
| C20 | C19 | N18 | 100.5° | 109.2° |
| C19 | C20 | H4 | 109.2° | 109.5° |
| C19 | C20 | H5 | 109.1° | 109.5° |
| C20 | C19 | H20 | 111.7° | 109.5° |
| C20 | C19 | H21 | 111.6° | 109.5° |
| C20 | O21 | C22 | 112.5° | 113.7° |
| O21 | C20 | H4 | 109.2° | 109.6° |
| O21 | C20 | H5 | 109.1° | 109.5° |
| C19 | N18 | C23 | 121.5° | 110.7° |
| C19 | N18 | C15 | 119.0° | 111.0° |
| N18 | C19 | H20 | 111.7° | 109.5° |
| N18 | C19 | H21 | 111.6° | 109.5° |
| O21 | C22 | C23 | 111.2° | 109.2° |
| O21 | C22 | H6 | 109.0° | 109.5° |
| O21 | C22 | H7 | 109.0° | 109.6° |
| C23 | N18 | C15 | 119.6° | 111.0° |
| N18 | C23 | C22 | 101.3° | 109.3° |
| N18 | C23 | H8 | 111.5° | 109.5° |
| N18 | C23 | H9 | 111.5° | 109.6° |
| N18 | C15 | C14 | 119.1° | 120.0° |
| N18 | C15 | C16 | 119.3° | 119.9° |
| C23 | C22 | H6 | 109.0° | 109.5° |
| C23 | C22 | H7 | 109.0° | 109.5° |
| C22 | C23 | H8 | 111.5° | 109.5° |
| C22 | C23 | H9 | 111.5° | 109.5° |
| C15 | C14 | C13 | 119.0° | 120.1° |
| C14 | C15 | C16 | 121.6° | 120.1° |
| C15 | C14 | H2 | 120.5° | 120.0° |
| C14 | C13 | C12 | 119.8° | 119.9° |
| C13 | C14 | H2 | 120.5° | 120.0° |
| C14 | C13 | H18 | 120.1° | 120.1° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H3 | 120.2° | 119.9° |
| C13 | C12 | C17 | 120.8° | 119.9° |
| C13 | C12 | C10 | 118.6° | 120.0° |
| C12 | C13 | H18 | 120.1° | 120.0° |
| C16 | C17 | C12 | 119.1° | 120.0° |
| C17 | C16 | H3 | 120.2° | 120.0° |
| C16 | C17 | H19 | 120.5° | 120.0° |
| C17 | C12 | C10 | 120.6° | 120.1° |
| C12 | C17 | H19 | 120.4° | 120.0° |
| C12 | C10 | C11 | 120.9° | 120.1° |
| C12 | C10 | C09 | 117.6° | 120.0° |
| C10 | C11 | C03 | 120.6° | 120.1° |
| C11 | C10 | C09 | 121.5° | 119.9° |
| C10 | C11 | H1 | 119.7° | 120.0° |
| C11 | C03 | C01 | 120.4° | 120.0° |
| C11 | C03 | C04 | 117.6° | 120.1° |
| C03 | C11 | H1 | 119.7° | 120.0° |
| C10 | C09 | C06 | 117.2° | 119.9° |
| C10 | C09 | H17 | 121.4° | 120.0° |
| C01 | C03 | C04 | 122.0° | 119.9° |
| C03 | C01 | H10 | 109.5° | 109.5° |
| C03 | C01 | H11 | 109.5° | 109.5° |
| C03 | C01 | H12 | 109.5° | 109.4° |
| C03 | C04 | C06 | 122.7° | 120.1° |
| C03 | C04 | O05 | 117.8° | 119.9° |
| C09 | C06 | C04 | 120.5° | 120.0° |
| C09 | C06 | O07 | 116.2° | 120.0° |
| C06 | C09 | H17 | 121.4° | 120.1° |
| C06 | C04 | O05 | 119.5° | 119.9° |
| C04 | C06 | O07 | 123.3° | 120.0° |
| C04 | O05 | H13 | 109.5° | 114.0° |
| C06 | O07 | C08 | 122.3° | 117.0° |
| O07 | C08 | H14 | 109.5° | 109.5° |
| O07 | C08 | H15 | 109.5° | 109.5° |
| O07 | C08 | H16 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.4° | 109.4° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.4° |
| H14 | C08 | H16 | 109.5° | 109.4° |
| H15 | C08 | H16 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | O21 | H4 | 120.2° | 119.9° |
| C19 | C20 | O21 | H5 | 120.2° | 119.9° |
| C20 | C19 | N18 | H20 | 118.6° | 119.9° |
| C20 | C19 | N18 | H21 | 118.5° | 119.9° |
| C19 | C20 | O21 | C22 | 71.5° | 58.7° |
| C20 | C19 | N18 | C23 | 46.0° | 58.6° |
| C20 | C19 | N18 | C15 | 133.0° | 177.6° |
| C19 | C20 | H4 | H5 | 119.4° | 120.0° |
| C20 | C19 | H20 | H21 | 124.2° | 120.1° |
| O21 | C20 | C19 | N18 | 25.8° | 56.9° |
| C20 | O21 | C22 | C23 | 42.2° | 58.7° |
| O21 | C20 | H4 | H5 | 119.4° | 120.2° |
| C20 | O21 | C22 | H6 | 162.4° | 178.6° |
| C20 | O21 | C22 | H7 | 78.1° | 61.2° |
| O21 | C20 | C19 | H20 | 144.3° | 63.1° |
| O21 | C20 | C19 | H21 | 92.7° | 176.8° |
| C19 | N18 | C23 | C15 | 179.0° | 123.7° |
| C19 | N18 | C23 | C22 | 72.0° | 58.6° |
| C19 | N18 | C15 | C14 | 3.8° | 56.4° |
| C19 | N18 | C15 | C16 | 176.5° | 123.9° |
| N18 | C19 | C20 | H4 | 146.0° | 63.1° |
| N18 | C19 | C20 | H5 | 94.4° | 176.8° |
| C19 | N18 | C23 | H8 | 46.6° | 178.6° |
| C19 | N18 | C23 | H9 | 169.3° | 61.3° |
| N18 | C19 | H20 | H21 | 124.2° | 120.1° |
| O21 | C22 | C23 | N18 | 20.0° | 56.9° |
| O21 | C22 | C23 | H6 | 120.2° | 119.9° |
| O21 | C22 | C23 | H7 | 120.2° | 120.0° |
| C22 | O21 | C20 | H4 | 168.3° | 61.2° |
| C22 | O21 | C20 | H5 | 48.7° | 178.6° |
| O21 | C22 | H6 | H7 | 119.2° | 120.2° |
| O21 | C22 | C23 | H8 | 98.6° | 176.8° |
| O21 | C22 | C23 | H9 | 138.7° | 63.1° |
| N18 | C23 | C22 | H8 | 118.7° | 119.9° |
| N18 | C23 | C22 | H9 | 118.7° | 120.0° |
| C23 | N18 | C15 | C14 | 175.3° | 180.0° |
| C23 | N18 | C15 | C16 | 4.5° | 0.3° |
| N18 | C23 | C22 | H6 | 100.2° | 176.8° |
| N18 | C23 | C22 | H7 | 140.3° | 63.1° |
| N18 | C23 | H8 | H9 | 123.8° | 120.2° |
| C23 | N18 | C19 | H20 | 72.6° | 61.3° |
| C23 | N18 | C19 | H21 | 164.5° | 178.5° |
| C15 | N18 | C23 | C22 | 107.0° | 177.6° |
| N18 | C15 | C14 | C16 | 179.7° | 179.7° |
| N18 | C15 | C14 | C13 | 179.9° | 180.0° |
| N18 | C15 | C16 | C17 | 179.9° | 179.8° |
| N18 | C15 | C14 | H2 | 0.1° | 0.3° |
| N18 | C15 | C16 | H3 | 0.1° | 0.3° |
| C15 | N18 | C23 | H8 | 134.4° | 57.7° |
| C15 | N18 | C23 | H9 | 11.7° | 62.4° |
| C15 | N18 | C19 | H20 | 108.4° | 62.5° |
| C15 | N18 | C19 | H21 | 14.5° | 57.7° |
| C23 | C22 | H6 | H7 | 119.2° | 120.1° |
| C22 | C23 | H8 | H9 | 123.8° | 120.0° |
| C15 | C14 | C13 | H2 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.5° |
| C14 | C15 | C16 | H3 | 179.7° | 180.0° |
| C15 | C14 | C13 | H18 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | C13 | C12 | H18 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.3° | 0.0° |
| C14 | C13 | C12 | C10 | 179.6° | 179.7° |
| C15 | C16 | C17 | H3 | 180.0° | 179.5° |
| C15 | C16 | C17 | C12 | 0.3° | 0.6° |
| C16 | C15 | C14 | H2 | 179.6° | 180.0° |
| C15 | C16 | C17 | H19 | 179.7° | 179.4° |
| C13 | C12 | C17 | C16 | 0.2° | 0.3° |
| C13 | C12 | C17 | C10 | 179.3° | 179.7° |
| C13 | C12 | C10 | C11 | 2.5° | 0.0° |
| C13 | C12 | C10 | C09 | 178.5° | 179.7° |
| C12 | C13 | C14 | H2 | 179.7° | 179.8° |
| C13 | C12 | C17 | H19 | 179.7° | 179.7° |
| C16 | C17 | C12 | H19 | 180.0° | 180.0° |
| C16 | C17 | C12 | C10 | 179.5° | 180.0° |
| C17 | C12 | C10 | C11 | 176.9° | 179.7° |
| C17 | C12 | C10 | C09 | 2.2° | 0.0° |
| C12 | C17 | C16 | H3 | 179.7° | 180.0° |
| C17 | C12 | C13 | H18 | 179.7° | 180.0° |
| C12 | C10 | C11 | C09 | 179.0° | 179.7° |
| C12 | C10 | C11 | C03 | 179.9° | 179.7° |
| C12 | C10 | C09 | C06 | 179.7° | 179.8° |
| C12 | C10 | C11 | H1 | 0.1° | 0.2° |
| C12 | C10 | C09 | H17 | 0.3° | 0.3° |
| C10 | C12 | C13 | H18 | 0.4° | 0.3° |
| C10 | C12 | C17 | H19 | 0.4° | 0.0° |
| C10 | C11 | C03 | H1 | 180.0° | 180.0° |
| C10 | C11 | C03 | C01 | 178.4° | 180.0° |
| C10 | C11 | C03 | C04 | 1.0° | 0.1° |
| C11 | C10 | C09 | C06 | 1.3° | 0.0° |
| C11 | C10 | C09 | H17 | 178.7° | 179.9° |
| C03 | C11 | C10 | C09 | 1.1° | 0.0° |
| C11 | C03 | C01 | C04 | 179.4° | 179.9° |
| C11 | C03 | C04 | C06 | 1.3° | 0.1° |
| C11 | C03 | C04 | O05 | 179.5° | 180.0° |
| C11 | C03 | C01 | H10 | 89.7° | 90.0° |
| C11 | C03 | C01 | H11 | 150.3° | 150.0° |
| C11 | C03 | C01 | H12 | 30.3° | 30.0° |
| C10 | C09 | C06 | H17 | 180.0° | 179.9° |
| C10 | C09 | C06 | C04 | 1.5° | 0.0° |
| C10 | C09 | C06 | O07 | 179.5° | 180.0° |
| C09 | C10 | C11 | H1 | 178.9° | 180.0° |
| C01 | C03 | C04 | C06 | 178.1° | 180.0° |
| C01 | C03 | C04 | O05 | 1.0° | 0.1° |
| C01 | C03 | C11 | H1 | 1.7° | 0.1° |
| C03 | C01 | H10 | H11 | 120.0° | 120.0° |
| C03 | C01 | H10 | H12 | 120.0° | 120.0° |
| C03 | C01 | H11 | H12 | 120.0° | 120.0° |
| C03 | C04 | C06 | C09 | 1.6° | 0.0° |
| C03 | C04 | C06 | O05 | 179.1° | 179.9° |
| C03 | C04 | C06 | O07 | 179.5° | 180.0° |
| C04 | C03 | C11 | H1 | 178.9° | 180.0° |
| C04 | C03 | C01 | H10 | 89.7° | 89.9° |
| C04 | C03 | C01 | H11 | 30.3° | 30.1° |
| C04 | C03 | C01 | H12 | 150.3° | 150.1° |
| C03 | C04 | O05 | H13 | 180.0° | 90.0° |
| C09 | C06 | C04 | O07 | 178.9° | 180.0° |
| C09 | C06 | C04 | O05 | 179.3° | 180.0° |
| C09 | C06 | O07 | C08 | 68.8° | 0.0° |
| C04 | C06 | O07 | C08 | 112.3° | 180.0° |
| C06 | C04 | O05 | H13 | 0.8° | 90.0° |
| C04 | C06 | C09 | H17 | 178.5° | 179.9° |
| O05 | C04 | C06 | O07 | 0.4° | 0.0° |
| C06 | O07 | C08 | H14 | 180.0° | 60.0° |
| C06 | O07 | C08 | H15 | 60.0° | 180.0° |
| C06 | O07 | C08 | H16 | 60.0° | 60.0° |
| O07 | C06 | C09 | H17 | 0.5° | 0.1° |
| O07 | C08 | H14 | H15 | 120.0° | 120.0° |
| O07 | C08 | H14 | H16 | 120.0° | 120.1° |
| O07 | C08 | H15 | H16 | 120.0° | 120.1° |
| H2 | C14 | C13 | H18 | 0.3° | 0.3° |
| H3 | C16 | C17 | H19 | 0.3° | 0.0° |
| H4 | C20 | C19 | H20 | 95.4° | 177.0° |
| H4 | C20 | C19 | H21 | 27.5° | 56.8° |
| H5 | C20 | C19 | H20 | 24.2° | 56.9° |
| H5 | C20 | C19 | H21 | 147.1° | 63.3° |
| H6 | C22 | C23 | H8 | 141.1° | 63.3° |
| H6 | C22 | C23 | H9 | 18.5° | 56.8° |
| H7 | C22 | C23 | H8 | 21.6° | 56.8° |
| H7 | C22 | C23 | H9 | 101.1° | 176.9° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H14 | C08 | H15 | H16 | 120.0° | 119.9° |
