L1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C2 | C3 | sing | 1.52Å | 1.52Å | |
| C2 | O4 | sing | 1.45Å | 1.45Å | |
| O4 | C5 | sing | 1.37Å | 1.37Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.42Å | 1.42Å | |
| C9 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.34Å | 1.34Å | |
| C11 | O12 | doub | 1.21Å | 1.21Å | |
| C11 | C13 | sing | 1.50Å | 1.50Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.74Å | |
| C15 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | O18 | sing | 1.37Å | 1.37Å | |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| O18 | C19 | sing | 1.44Å | 1.44Å | |
| C19 | C20 | sing | 1.52Å | 1.52Å | |
| C20 | N21 | sing | 1.49Å | 1.49Å | |
| C22 | CL2 | sing | 1.73Å | 1.73Å | |
| C22 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1C1 | sing | 1.10Å | 1.10Å | |
| C1 | H1C2 | sing | 1.10Å | 1.10Å | |
| C1 | H1C3 | sing | 1.10Å | 1.10Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C3 | H3C1 | sing | 1.10Å | 1.10Å | |
| C3 | H3C2 | sing | 1.10Å | 1.10Å | |
| C3 | H3C3 | sing | 1.10Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 1.00Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| N21 | H211 | sing | 1.00Å | 1.00Å | |
| N21 | H212 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.4° | 109.4° |
| C1 | C2 | O4 | 110.6° | 110.6° |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.4° | 109.4° |
| C2 | C1 | H1C3 | 109.4° | 109.4° |
| C1 | C2 | H2 | 107.2° | 107.2° |
| C3 | C2 | O4 | 104.0° | 104.0° |
| C3 | C2 | H2 | 113.4° | 113.4° |
| C2 | C3 | H3C1 | 109.5° | 109.5° |
| C2 | C3 | H3C2 | 109.5° | 109.5° |
| C2 | C3 | H3C3 | 109.4° | 109.4° |
| C2 | O4 | C5 | 119.7° | 119.7° |
| O4 | C2 | H2 | 112.3° | 112.3° |
| O4 | C5 | C6 | 107.7° | 107.7° |
| O4 | C5 | C25 | 133.2° | 133.2° |
| C6 | C5 | C25 | 119.1° | 119.1° |
| C5 | C6 | C7 | 120.5° | 120.5° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C5 | C25 | C9 | 120.7° | 120.7° |
| C5 | C25 | H25 | 119.7° | 119.7° |
| C6 | C7 | C8 | 120.1° | 120.1° |
| C6 | C7 | H7 | 119.9° | 119.9° |
| C7 | C6 | H6 | 119.8° | 119.8° |
| C8 | C7 | H7 | 119.9° | 119.9° |
| C7 | C8 | C9 | 120.4° | 120.4° |
| C7 | C8 | H8 | 119.8° | 119.8° |
| C8 | C9 | N10 | 119.6° | 119.6° |
| C8 | C9 | C25 | 119.2° | 119.2° |
| C9 | C8 | H8 | 119.8° | 119.8° |
| N10 | C9 | C25 | 121.2° | 121.2° |
| C9 | N10 | C11 | 126.0° | 126.0° |
| C9 | N10 | H10 | 117.0° | 117.0° |
| C9 | C25 | H25 | 119.7° | 119.7° |
| N10 | C11 | O12 | 123.3° | 123.3° |
| N10 | C11 | C13 | 116.9° | 116.9° |
| C11 | N10 | H10 | 117.0° | 117.0° |
| O12 | C11 | C13 | 119.7° | 119.7° |
| C11 | C13 | C14 | 116.1° | 116.1° |
| C11 | C13 | C24 | 123.4° | 123.4° |
| C14 | C13 | C24 | 120.5° | 120.5° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| C13 | C24 | C22 | 119.7° | 119.7° |
| C13 | C24 | H24 | 120.1° | 120.1° |
| C14 | C15 | CL1 | 119.6° | 119.6° |
| C14 | C15 | C17 | 119.5° | 119.5° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| CL1 | C15 | C17 | 120.8° | 120.8° |
| C15 | C17 | O18 | 123.2° | 123.2° |
| C15 | C17 | C22 | 120.2° | 120.2° |
| O18 | C17 | C22 | 116.6° | 116.6° |
| C17 | O18 | C19 | 116.7° | 116.7° |
| C17 | C22 | CL2 | 120.0° | 120.0° |
| C17 | C22 | C24 | 119.9° | 119.9° |
| O18 | C19 | C20 | 108.9° | 108.9° |
| O18 | C19 | H191 | 109.7° | 109.7° |
| O18 | C19 | H192 | 109.8° | 109.8° |
| C19 | C20 | N21 | 112.2° | 112.2° |
| C20 | C19 | H191 | 109.7° | 109.7° |
| C20 | C19 | H192 | 109.8° | 109.8° |
| C19 | C20 | H201 | 108.6° | 108.6° |
| C19 | C20 | H202 | 108.0° | 108.0° |
| N21 | C20 | H201 | 108.6° | 108.6° |
| N21 | C20 | H202 | 107.9° | 107.9° |
| C20 | N21 | H211 | 109.5° | 109.5° |
| C20 | N21 | H212 | 109.5° | 109.5° |
| CL2 | C22 | C24 | 120.1° | 120.1° |
| C22 | C24 | H24 | 120.2° | 120.2° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.5° | 109.5° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| H3C1 | C3 | H3C2 | 109.5° | 109.5° |
| H3C1 | C3 | H3C3 | 109.5° | 109.5° |
| H3C2 | C3 | H3C3 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.0° | 109.0° |
| H201 | C20 | H202 | 111.6° | 111.6° |
| H211 | N21 | H212 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O4 | 118.2° | 118.2° |
| C1 | C2 | C3 | H2 | 119.6° | 119.6° |
| C1 | C2 | O4 | H2 | 119.6° | 119.6° |
| C1 | C2 | O4 | C5 | 39.4° | 39.4° |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3C1 | 68.0° | 68.0° |
| C1 | C2 | C3 | H3C2 | 172.0° | 172.0° |
| C1 | C2 | C3 | H3C3 | 52.0° | 52.0° |
| C3 | C2 | O4 | H2 | 123.0° | 123.0° |
| C3 | C2 | O4 | C5 | 156.7° | 156.7° |
| C3 | C2 | C1 | H1C1 | 110.4° | 110.4° |
| C3 | C2 | C1 | H1C2 | 129.6° | 129.6° |
| C3 | C2 | C1 | H1C3 | 9.6° | 9.6° |
| C2 | C3 | H3C1 | H3C2 | 120.0° | 120.0° |
| C2 | C3 | H3C1 | H3C3 | 120.0° | 120.0° |
| C2 | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
| C2 | O4 | C5 | C6 | 154.6° | 154.6° |
| C2 | O4 | C5 | C25 | 26.7° | 26.7° |
| O4 | C2 | C1 | H1C1 | 135.6° | 135.6° |
| O4 | C2 | C1 | H1C2 | 15.6° | 15.6° |
| O4 | C2 | C1 | H1C3 | 104.4° | 104.4° |
| O4 | C2 | C3 | H3C1 | 50.1° | 50.1° |
| O4 | C2 | C3 | H3C2 | 69.9° | 69.9° |
| O4 | C2 | C3 | H3C3 | 170.1° | 170.1° |
| O4 | C5 | C6 | C25 | 178.9° | 178.9° |
| O4 | C5 | C6 | C7 | 179.1° | 179.1° |
| O4 | C5 | C25 | C9 | 179.8° | 179.8° |
| C5 | O4 | C2 | H2 | 80.2° | 80.2° |
| O4 | C5 | C6 | H6 | 0.9° | 0.9° |
| O4 | C5 | C25 | H25 | 0.3° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 1.7° |
| C5 | C6 | C7 | H7 | 178.3° | 178.3° |
| C6 | C5 | C25 | C9 | 1.7° | 1.7° |
| C6 | C5 | C25 | H25 | 178.3° | 178.3° |
| C25 | C5 | C6 | C7 | 2.0° | 2.0° |
| C5 | C25 | C9 | C8 | 1.0° | 1.0° |
| C5 | C25 | C9 | N10 | 179.5° | 179.5° |
| C5 | C25 | C9 | H25 | 180.0° | 180.0° |
| C25 | C5 | C6 | H6 | 178.0° | 178.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.9° |
| C6 | C7 | C8 | H8 | 179.1° | 179.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 179.9° | 179.9° |
| C7 | C8 | C9 | C25 | 0.6° | 0.6° |
| C8 | C7 | C6 | H6 | 178.4° | 178.4° |
| H7 | C7 | C8 | C9 | 179.1° | 179.1° |
| H7 | C7 | C6 | H6 | 1.6° | 1.6° |
| H7 | C7 | C8 | H8 | 0.9° | 1.0° |
| C8 | C9 | N10 | C25 | 179.5° | 179.5° |
| C8 | C9 | N10 | C11 | 138.3° | 138.3° |
| C8 | C9 | C25 | H25 | 179.0° | 179.0° |
| C8 | C9 | N10 | H10 | 41.7° | 41.7° |
| C9 | N10 | C11 | H10 | 180.0° | 180.0° |
| C9 | N10 | C11 | O12 | 3.7° | 3.7° |
| C9 | N10 | C11 | C13 | 178.0° | 178.0° |
| N10 | C9 | C25 | H25 | 0.5° | 0.5° |
| N10 | C9 | C8 | H8 | 0.1° | 0.1° |
| C25 | C9 | N10 | C11 | 41.1° | 41.1° |
| C25 | C9 | C8 | H8 | 179.4° | 179.4° |
| C25 | C9 | N10 | H10 | 138.9° | 138.9° |
| N10 | C11 | O12 | C13 | 178.2° | 178.2° |
| N10 | C11 | C13 | C14 | 143.1° | 143.1° |
| N10 | C11 | C13 | C24 | 36.0° | 36.0° |
| O12 | C11 | C13 | C14 | 35.2° | 35.2° |
| O12 | C11 | C13 | C24 | 145.7° | 145.7° |
| O12 | C11 | N10 | H10 | 176.3° | 176.3° |
| C11 | C13 | C14 | C24 | 179.1° | 179.1° |
| C11 | C13 | C14 | C15 | 179.7° | 179.7° |
| C11 | C13 | C24 | C22 | 179.9° | 179.9° |
| C13 | C11 | N10 | H10 | 1.9° | 1.9° |
| C11 | C13 | C14 | H14 | 0.3° | 0.3° |
| C11 | C13 | C24 | H24 | 0.1° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL1 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.2° | 0.2° |
| C14 | C13 | C24 | C22 | 0.9° | 0.9° |
| C14 | C13 | C24 | H24 | 179.1° | 179.1° |
| C24 | C13 | C14 | C15 | 0.6° | 0.6° |
| C13 | C24 | C22 | C17 | 0.3° | 0.3° |
| C13 | C24 | C22 | CL2 | 179.8° | 179.8° |
| C13 | C24 | C22 | H24 | 180.0° | 180.0° |
| C24 | C13 | C14 | H14 | 179.4° | 179.4° |
| C14 | C15 | CL1 | C17 | 179.7° | 179.7° |
| C14 | C15 | C17 | O18 | 179.0° | 179.0° |
| C14 | C15 | C17 | C22 | 0.8° | 0.8° |
| CL1 | C15 | C17 | O18 | 1.3° | 1.3° |
| CL1 | C15 | C17 | C22 | 179.5° | 179.5° |
| CL1 | C15 | C14 | H14 | 0.0° | 0.0° |
| C15 | C17 | O18 | C22 | 178.2° | 178.2° |
| C15 | C17 | O18 | C19 | 107.6° | 107.6° |
| C15 | C17 | C22 | CL2 | 178.9° | 178.9° |
| C15 | C17 | C22 | C24 | 0.5° | 0.5° |
| C17 | C15 | C14 | H14 | 179.8° | 179.8° |
| C17 | O18 | C19 | C20 | 159.8° | 159.8° |
| O18 | C17 | C22 | CL2 | 0.6° | 0.6° |
| O18 | C17 | C22 | C24 | 178.8° | 178.8° |
| C17 | O18 | C19 | H191 | 80.2° | 80.2° |
| C17 | O18 | C19 | H192 | 39.5° | 39.5° |
| C22 | C17 | O18 | C19 | 70.6° | 70.6° |
| C17 | C22 | CL2 | C24 | 179.4° | 179.4° |
| C17 | C22 | C24 | H24 | 179.7° | 179.7° |
| O18 | C19 | C20 | H191 | 120.0° | 120.0° |
| O18 | C19 | C20 | H192 | 120.2° | 120.2° |
| O18 | C19 | C20 | N21 | 72.1° | 72.1° |
| O18 | C19 | H191 | H192 | 120.2° | 120.2° |
| O18 | C19 | C20 | H201 | 167.9° | 167.9° |
| O18 | C19 | C20 | H202 | 46.7° | 46.7° |
| C19 | C20 | N21 | H201 | 120.0° | 120.0° |
| C19 | C20 | N21 | H202 | 118.8° | 118.8° |
| C20 | C19 | H191 | H192 | 120.3° | 120.3° |
| C19 | C20 | H201 | H202 | 118.9° | 118.9° |
| C19 | C20 | N21 | H211 | 73.6° | 73.6° |
| C19 | C20 | N21 | H212 | 46.4° | 46.4° |
| N21 | C20 | C19 | H191 | 47.9° | 47.9° |
| N21 | C20 | C19 | H192 | 167.7° | 167.7° |
| N21 | C20 | H201 | H202 | 118.9° | 118.9° |
| C20 | N21 | H211 | H212 | 120.0° | 120.0° |
| CL2 | C22 | C24 | H24 | 0.2° | 0.2° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H1C1 | C1 | C2 | H2 | 13.0° | 13.0° |
| H1C2 | C1 | C2 | H2 | 107.0° | 107.0° |
| H1C3 | C1 | C2 | H2 | 132.9° | 132.9° |
| H2 | C2 | C3 | H3C1 | 172.4° | 172.4° |
| H2 | C2 | C3 | H3C2 | 52.4° | 52.4° |
| H2 | C2 | C3 | H3C3 | 67.6° | 67.6° |
| H3C1 | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
| H191 | C19 | C20 | H201 | 72.1° | 72.1° |
| H191 | C19 | C20 | H202 | 166.7° | 166.7° |
| H192 | C19 | C20 | H201 | 47.7° | 47.7° |
| H192 | C19 | C20 | H202 | 73.5° | 73.5° |
| H201 | C20 | N21 | H211 | 166.4° | 166.4° |
| H201 | C20 | N21 | H212 | 73.6° | 73.6° |
| H202 | C20 | N21 | H211 | 45.3° | 45.3° |
| H202 | C20 | N21 | H212 | 165.2° | 165.3° |
