LRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.6° | 120.0° |
| O1 | C1 | C2 | 120.8° | 120.0° |
| C4 | C3 | C2 | 113.5° | 109.5° |
| C3 | C4 | C5 | 115.0° | 109.5° |
| C3 | C4 | H1 | 108.0° | 109.5° |
| C3 | C4 | H2 | 108.1° | 109.5° |
| C4 | C3 | H11 | 108.5° | 109.5° |
| C4 | C3 | H12 | 108.4° | 109.5° |
| C3 | C2 | C1 | 113.8° | 109.5° |
| C3 | C2 | H9 | 108.4° | 109.4° |
| C3 | C2 | H10 | 108.4° | 109.5° |
| C2 | C3 | H11 | 108.5° | 109.5° |
| C2 | C3 | H12 | 108.5° | 109.4° |
| C14 | C13 | O2 | 111.9° | 109.3° |
| C13 | C14 | N1 | 109.0° | 108.6° |
| C14 | C13 | H7 | 108.9° | 109.5° |
| C14 | C13 | H8 | 108.8° | 109.5° |
| C13 | C14 | H18 | 109.6° | 109.7° |
| C13 | C14 | H19 | 109.6° | 109.7° |
| C13 | O2 | C12 | 111.6° | 114.2° |
| O2 | C13 | H7 | 108.9° | 109.7° |
| O2 | C13 | H8 | 108.9° | 109.3° |
| N1 | C1 | C2 | 118.5° | 120.0° |
| C1 | N1 | C14 | 121.6° | 121.0° |
| C1 | N1 | C11 | 125.1° | 121.0° |
| C1 | C2 | H9 | 108.4° | 109.5° |
| C1 | C2 | H10 | 108.4° | 109.5° |
| C14 | N1 | C11 | 113.3° | 118.1° |
| N1 | C14 | H18 | 109.6° | 109.8° |
| N1 | C14 | H19 | 109.6° | 109.4° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | C10 | 120.7° | 120.0° |
| C5 | C4 | H1 | 108.1° | 109.4° |
| C5 | C4 | H2 | 108.0° | 109.5° |
| N1 | C11 | C12 | 109.2° | 108.4° |
| N1 | C11 | H14 | 109.5° | 109.7° |
| N1 | C11 | H15 | 109.6° | 109.7° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C6 | C5 | C10 | 118.3° | 120.0° |
| C5 | C6 | H3 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H3 | 119.6° | 120.0° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| O2 | C12 | C11 | 111.2° | 109.2° |
| O2 | C12 | H16 | 109.0° | 109.5° |
| O2 | C12 | H17 | 109.0° | 109.6° |
| C12 | C11 | H14 | 109.5° | 109.6° |
| C12 | C11 | H15 | 109.5° | 109.7° |
| C11 | C12 | H16 | 109.0° | 109.5° |
| C11 | C12 | H17 | 109.0° | 109.4° |
| C5 | C10 | C9 | 120.8° | 120.0° |
| C5 | C10 | H6 | 119.6° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | H4 | 120.0° | 120.0° |
| C7 | C8 | H5 | 120.1° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H6 | 119.6° | 119.9° |
| C10 | C9 | H13 | 120.0° | 120.0° |
| C9 | C8 | H5 | 120.1° | 120.0° |
| C8 | C9 | H13 | 120.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.6° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.6° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C3 | 67.0° | 0.0° |
| O1 | C1 | N1 | C2 | 178.3° | 180.0° |
| O1 | C1 | N1 | C14 | 17.9° | 179.7° |
| O1 | C1 | N1 | C11 | 161.6° | 0.0° |
| O1 | C1 | C2 | H9 | 53.6° | 120.0° |
| O1 | C1 | C2 | H10 | 172.3° | 120.0° |
| C4 | C3 | C2 | H11 | 120.6° | 120.0° |
| C4 | C3 | C2 | H12 | 120.6° | 120.0° |
| C4 | C3 | C2 | C1 | 167.7° | 180.0° |
| C3 | C4 | C5 | H1 | 120.8° | 120.0° |
| C3 | C4 | C5 | H2 | 120.8° | 120.0° |
| C3 | C4 | C5 | C6 | 36.7° | 89.7° |
| C3 | C4 | C5 | C10 | 143.0° | 90.0° |
| C3 | C4 | H1 | H2 | 117.5° | 120.0° |
| C4 | C3 | C2 | H9 | 71.6° | 60.0° |
| C4 | C3 | C2 | H10 | 47.1° | 59.9° |
| C4 | C3 | H11 | H12 | 118.2° | 120.0° |
| C3 | C2 | C1 | N1 | 114.6° | 180.0° |
| C3 | C2 | C1 | H9 | 120.7° | 120.0° |
| C3 | C2 | C1 | H10 | 120.6° | 120.1° |
| C2 | C3 | C4 | C5 | 84.0° | 180.0° |
| C2 | C3 | C4 | H1 | 36.9° | 60.0° |
| C2 | C3 | C4 | H2 | 155.2° | 60.0° |
| C3 | C2 | H9 | H10 | 118.0° | 120.0° |
| C2 | C3 | H11 | H12 | 118.2° | 120.0° |
| C14 | C13 | O2 | H7 | 120.4° | 120.0° |
| C14 | C13 | O2 | H8 | 120.4° | 119.8° |
| C13 | C14 | N1 | C1 | 125.8° | 129.5° |
| C13 | C14 | N1 | H18 | 119.9° | 119.9° |
| C13 | C14 | N1 | H19 | 120.0° | 119.7° |
| C13 | C14 | N1 | C11 | 53.8° | 50.3° |
| C14 | C13 | O2 | C12 | 58.4° | 62.5° |
| C14 | C13 | H7 | H8 | 118.9° | 120.1° |
| C13 | C14 | H18 | H19 | 120.2° | 120.6° |
| O2 | C13 | C14 | N1 | 54.6° | 52.1° |
| C13 | O2 | C12 | C11 | 58.7° | 62.6° |
| O2 | C13 | H7 | H8 | 118.9° | 120.0° |
| C13 | O2 | C12 | H16 | 61.5° | 177.5° |
| C13 | O2 | C12 | H17 | 178.9° | 57.3° |
| O2 | C13 | C14 | H18 | 65.4° | 172.0° |
| O2 | C13 | C14 | H19 | 174.5° | 67.4° |
| C1 | N1 | C14 | C11 | 179.5° | 179.8° |
| C1 | N1 | C11 | C12 | 124.9° | 129.5° |
| N1 | C1 | C2 | H9 | 124.7° | 60.0° |
| N1 | C1 | C2 | H10 | 6.0° | 60.0° |
| C1 | N1 | C11 | H14 | 115.1° | 110.8° |
| C1 | N1 | C11 | H15 | 5.0° | 9.7° |
| C1 | N1 | C14 | H18 | 114.3° | 9.6° |
| C1 | N1 | C14 | H19 | 5.8° | 110.8° |
| C2 | C1 | N1 | C14 | 160.5° | 0.2° |
| C2 | C1 | N1 | C11 | 20.1° | 180.0° |
| C1 | C2 | H9 | H10 | 118.0° | 120.0° |
| C1 | C2 | C3 | H11 | 47.1° | 60.0° |
| C1 | C2 | C3 | H12 | 71.7° | 60.0° |
| C14 | N1 | C11 | C12 | 54.6° | 50.3° |
| N1 | C14 | C13 | H7 | 65.8° | 172.3° |
| N1 | C14 | C13 | H8 | 174.9° | 67.6° |
| C14 | N1 | C11 | H14 | 65.4° | 69.4° |
| C14 | N1 | C11 | H15 | 174.5° | 170.1° |
| N1 | C14 | H18 | H19 | 120.2° | 120.2° |
| C4 | C5 | C6 | C10 | 179.7° | 179.6° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C4 | C5 | C10 | C9 | 179.2° | 179.8° |
| C5 | C4 | H1 | H2 | 117.4° | 120.0° |
| C4 | C5 | C6 | H3 | 0.8° | 0.1° |
| C4 | C5 | C10 | H6 | 0.8° | 0.0° |
| C5 | C4 | C3 | H11 | 36.6° | 60.0° |
| C5 | C4 | C3 | H12 | 155.4° | 60.0° |
| N1 | C11 | C12 | O2 | 55.7° | 52.3° |
| N1 | C11 | C12 | H14 | 120.0° | 119.7° |
| N1 | C11 | C12 | H15 | 120.0° | 119.8° |
| N1 | C11 | H14 | H15 | 120.1° | 120.6° |
| N1 | C11 | C12 | H16 | 64.5° | 172.2° |
| N1 | C11 | C12 | H17 | 176.0° | 67.7° |
| C11 | N1 | C14 | H18 | 66.2° | 170.1° |
| C11 | N1 | C14 | H19 | 173.7° | 69.4° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.7° | 0.1° |
| C6 | C5 | C10 | C9 | 1.1° | 0.5° |
| C6 | C5 | C4 | H1 | 157.6° | 30.3° |
| C6 | C5 | C4 | H2 | 84.1° | 150.3° |
| C5 | C6 | C7 | H4 | 178.3° | 179.9° |
| C6 | C5 | C10 | H6 | 178.9° | 179.7° |
| C7 | C6 | C5 | C10 | 1.1° | 0.4° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.3° | 0.0° |
| C6 | C7 | C8 | H5 | 177.7° | 180.0° |
| O2 | C12 | C11 | H16 | 120.2° | 120.0° |
| O2 | C12 | C11 | H17 | 120.3° | 120.0° |
| C12 | O2 | C13 | H7 | 62.0° | 177.5° |
| C12 | O2 | C13 | H8 | 178.7° | 57.3° |
| O2 | C12 | C11 | H14 | 64.3° | 67.5° |
| O2 | C12 | C11 | H15 | 175.7° | 172.1° |
| O2 | C12 | H16 | H17 | 119.2° | 120.2° |
| C12 | C11 | H14 | H15 | 120.1° | 120.5° |
| C11 | C12 | H16 | H17 | 119.2° | 120.0° |
| C5 | C10 | C9 | H6 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 1.7° | 0.4° |
| C10 | C5 | C4 | H1 | 22.2° | 150.0° |
| C10 | C5 | C4 | H2 | 96.2° | 30.1° |
| C10 | C5 | C6 | H3 | 178.9° | 179.7° |
| C5 | C10 | C9 | H13 | 178.2° | 179.7° |
| C7 | C8 | C9 | C10 | 2.3° | 0.2° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 178.3° | 180.0° |
| C7 | C8 | C9 | H13 | 177.7° | 180.0° |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | H5 | 177.7° | 179.8° |
| C9 | C8 | C7 | H4 | 177.7° | 180.0° |
| C8 | C9 | C10 | H6 | 178.2° | 179.8° |
| H1 | C4 | C3 | H11 | 157.5° | 180.0° |
| H1 | C4 | C3 | H12 | 83.7° | 59.9° |
| H2 | C4 | C3 | H11 | 84.2° | 60.0° |
| H2 | C4 | C3 | H12 | 34.6° | 180.0° |
| H3 | C6 | C7 | H4 | 1.7° | 0.0° |
| H4 | C7 | C8 | H5 | 2.3° | 0.0° |
| H5 | C8 | C9 | H13 | 2.4° | 0.0° |
| H6 | C10 | C9 | H13 | 1.8° | 0.1° |
| H7 | C13 | C14 | H18 | 174.3° | 67.8° |
| H7 | C13 | C14 | H19 | 54.1° | 52.8° |
| H8 | C13 | C14 | H18 | 55.0° | 52.3° |
| H8 | C13 | C14 | H19 | 65.1° | 172.9° |
| H9 | C2 | C3 | H11 | 167.8° | 60.0° |
| H9 | C2 | C3 | H12 | 49.0° | 180.0° |
| H10 | C2 | C3 | H11 | 73.5° | 180.0° |
| H10 | C2 | C3 | H12 | 167.7° | 60.1° |
| H14 | C11 | C12 | H16 | 175.5° | 52.5° |
| H14 | C11 | C12 | H17 | 56.0° | 172.5° |
| H15 | C11 | C12 | H16 | 55.4° | 68.0° |
| H15 | C11 | C12 | H17 | 64.1° | 52.1° |
