R2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.44Å | |
| N | C1 | sing | 1.40Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | O | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C14 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O1 | sing | 1.43Å | 1.45Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.38Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.74Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 123.7° | 120.0° |
| C | N | H15 | 105.8° | 120.0° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.4° | 109.5° |
| N | C | H18 | 109.5° | 109.4° |
| N | C1 | C2 | 122.1° | 120.5° |
| N | C1 | C15 | 119.1° | 120.4° |
| C1 | N | H15 | 105.8° | 120.0° |
| C1 | C2 | N1 | 123.5° | 120.8° |
| C2 | C1 | C15 | 118.8° | 119.1° |
| C1 | C2 | H11 | 118.3° | 119.6° |
| C2 | N1 | C3 | 117.7° | 121.9° |
| N1 | C2 | H11 | 118.3° | 119.6° |
| C1 | C15 | C16 | 121.2° | 120.9° |
| C1 | C15 | C4 | 117.6° | 118.3° |
| N1 | C3 | C4 | 123.5° | 120.9° |
| N1 | C3 | H10 | 118.3° | 119.5° |
| C16 | C15 | C4 | 121.2° | 120.9° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C4 | C3 | 119.0° | 119.1° |
| C15 | C4 | N2 | 119.2° | 120.4° |
| C3 | C4 | N2 | 121.7° | 120.5° |
| C4 | C3 | H10 | 118.3° | 119.6° |
| C4 | N2 | C5 | 126.1° | 120.0° |
| C4 | N2 | H9 | 116.9° | 120.0° |
| N2 | C5 | C6 | 114.4° | 120.0° |
| N2 | C5 | O | 123.3° | 120.0° |
| C5 | N2 | H9 | 117.0° | 120.0° |
| C6 | C5 | O | 122.2° | 120.0° |
| C5 | C6 | C7 | 109.2° | 109.4° |
| C5 | C6 | C14 | 109.9° | 109.4° |
| C5 | C6 | H1 | 108.8° | 109.4° |
| C7 | C6 | C14 | 111.2° | 109.7° |
| C6 | C7 | C8 | 110.3° | 108.3° |
| C7 | C6 | H1 | 108.7° | 109.4° |
| C6 | C7 | H2 | 109.3° | 109.7° |
| C6 | C7 | H3 | 109.3° | 109.7° |
| C6 | C14 | C13 | 121.7° | 118.7° |
| C6 | C14 | C9 | 120.0° | 121.4° |
| C14 | C6 | H1 | 109.0° | 109.4° |
| C7 | C8 | O1 | 112.1° | 108.4° |
| C8 | C7 | H2 | 109.3° | 109.7° |
| C8 | C7 | H3 | 109.3° | 109.7° |
| C7 | C8 | H4 | 108.8° | 109.7° |
| C7 | C8 | H5 | 108.8° | 109.7° |
| C13 | C14 | C9 | 118.2° | 119.9° |
| C14 | C13 | C12 | 119.9° | 120.3° |
| C14 | C13 | H7 | 120.1° | 119.9° |
| C14 | C9 | O1 | 122.8° | 121.8° |
| C14 | C9 | C10 | 121.2° | 119.7° |
| C8 | O1 | C9 | 116.1° | 117.9° |
| O1 | C8 | H4 | 108.8° | 109.7° |
| O1 | C8 | H5 | 108.8° | 109.7° |
| C13 | C12 | CL | 119.0° | 120.1° |
| C13 | C12 | C11 | 121.7° | 119.9° |
| C12 | C13 | H7 | 120.0° | 119.8° |
| O1 | C9 | C10 | 115.8° | 118.5° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | H6 | 120.2° | 119.9° |
| CL | C12 | C11 | 119.2° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.0° |
| C12 | C11 | H8 | 120.4° | 120.0° |
| C11 | C10 | H6 | 120.2° | 119.9° |
| C10 | C11 | H8 | 120.4° | 120.0° |
| H2 | C7 | H3 | 109.5° | 109.7° |
| H4 | C8 | H5 | 109.4° | 109.7° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H15 | 121.9° | 180.0° |
| C | N | C1 | C2 | 1.8° | 0.0° |
| C | N | C1 | C15 | 175.4° | 179.9° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 119.9° |
| N | C | H17 | H18 | 120.0° | 119.9° |
| N | C1 | C2 | C15 | 177.1° | 179.9° |
| N | C1 | C2 | N1 | 177.6° | 180.0° |
| N | C1 | C15 | C16 | 4.5° | 0.1° |
| N | C1 | C15 | C4 | 176.6° | 179.9° |
| N | C1 | C2 | H11 | 2.4° | 0.1° |
| C1 | N | C | H16 | 180.0° | 60.0° |
| C1 | N | C | H17 | 60.0° | 180.0° |
| C1 | N | C | H18 | 60.0° | 60.0° |
| C1 | C2 | N1 | H11 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.6° | 0.0° |
| C2 | C1 | C15 | C16 | 178.2° | 180.0° |
| C2 | C1 | C15 | C4 | 0.7° | 0.0° |
| C2 | C1 | N | H15 | 123.7° | 180.0° |
| N1 | C2 | C1 | C15 | 0.4° | 0.0° |
| C2 | N1 | C3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C3 | H10 | 179.6° | 180.0° |
| C1 | C15 | C16 | C4 | 178.8° | 179.9° |
| C1 | C15 | C4 | C3 | 1.6° | 0.0° |
| C1 | C15 | C4 | N2 | 175.6° | 180.0° |
| C15 | C1 | C2 | H11 | 179.6° | 180.0° |
| C1 | C15 | C16 | H12 | 89.4° | 90.0° |
| C1 | C15 | C16 | H13 | 150.6° | 30.1° |
| C1 | C15 | C16 | H14 | 30.6° | 150.1° |
| C15 | C1 | N | H15 | 53.5° | 0.1° |
| N1 | C3 | C4 | C15 | 1.5° | 0.1° |
| N1 | C3 | C4 | H10 | 180.0° | 180.0° |
| N1 | C3 | C4 | N2 | 175.6° | 180.0° |
| C3 | N1 | C2 | H11 | 179.4° | 180.0° |
| C16 | C15 | C4 | C3 | 177.3° | 179.9° |
| C16 | C15 | C4 | N2 | 5.5° | 0.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.1° |
| C15 | C16 | H12 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C4 | C3 | N2 | 177.1° | 179.9° |
| C15 | C4 | N2 | C5 | 91.2° | 152.4° |
| C15 | C4 | N2 | H9 | 88.8° | 27.6° |
| C15 | C4 | C3 | H10 | 178.5° | 179.9° |
| C4 | C15 | C16 | H12 | 89.4° | 90.0° |
| C4 | C15 | C16 | H13 | 30.6° | 150.0° |
| C4 | C15 | C16 | H14 | 150.6° | 30.0° |
| C3 | C4 | N2 | C5 | 85.9° | 27.7° |
| C3 | C4 | N2 | H9 | 94.1° | 152.3° |
| C4 | N2 | C5 | H9 | 180.0° | 180.0° |
| C4 | N2 | C5 | C6 | 173.3° | 175.6° |
| C4 | N2 | C5 | O | 3.2° | 4.4° |
| N2 | C4 | C3 | H10 | 4.4° | 0.0° |
| N2 | C5 | C6 | O | 176.5° | 180.0° |
| N2 | C5 | C6 | C7 | 90.9° | 120.4° |
| N2 | C5 | C6 | C14 | 146.9° | 119.4° |
| N2 | C5 | C6 | H1 | 27.7° | 0.5° |
| C5 | C6 | C7 | C14 | 121.4° | 120.1° |
| C5 | C6 | C7 | H1 | 118.6° | 119.9° |
| C5 | C6 | C14 | H1 | 119.1° | 119.9° |
| C5 | C6 | C7 | C8 | 76.8° | 168.3° |
| C5 | C6 | C14 | C13 | 78.7° | 42.2° |
| C5 | C6 | C14 | C9 | 97.7° | 137.9° |
| C5 | C6 | C7 | H2 | 43.3° | 48.6° |
| C5 | C6 | C7 | H3 | 163.1° | 72.0° |
| C6 | C5 | N2 | H9 | 6.7° | 4.4° |
| O | C5 | C6 | C7 | 85.7° | 59.6° |
| O | C5 | C6 | C14 | 36.6° | 60.6° |
| O | C5 | C6 | H1 | 155.8° | 179.5° |
| O | C5 | N2 | H9 | 176.8° | 175.6° |
| C7 | C6 | C14 | H1 | 119.8° | 120.0° |
| C6 | C7 | C8 | H2 | 120.1° | 119.7° |
| C6 | C7 | C8 | H3 | 120.1° | 119.7° |
| C7 | C6 | C14 | C13 | 160.3° | 162.2° |
| C7 | C6 | C14 | C9 | 23.4° | 17.8° |
| C6 | C7 | C8 | O1 | 58.0° | 64.7° |
| C6 | C7 | H2 | H3 | 119.6° | 120.6° |
| C6 | C7 | C8 | H4 | 62.4° | 175.5° |
| C6 | C7 | C8 | H5 | 178.4° | 55.0° |
| C14 | C6 | C7 | C8 | 44.7° | 48.3° |
| C6 | C14 | C13 | C9 | 176.4° | 179.9° |
| C6 | C14 | C13 | C12 | 172.8° | 179.8° |
| C6 | C14 | C9 | O1 | 13.1° | 0.4° |
| C6 | C14 | C9 | C10 | 173.0° | 179.7° |
| C14 | C6 | C7 | H2 | 164.8° | 71.4° |
| C14 | C6 | C7 | H3 | 75.4° | 168.0° |
| C6 | C14 | C13 | H7 | 7.2° | 0.2° |
| C7 | C8 | O1 | H4 | 120.4° | 119.8° |
| C7 | C8 | O1 | H5 | 120.4° | 119.7° |
| C7 | C8 | O1 | C9 | 47.7° | 49.1° |
| C8 | C7 | C6 | H1 | 164.7° | 71.8° |
| C8 | C7 | H2 | H3 | 119.7° | 120.6° |
| C7 | C8 | H4 | H5 | 118.8° | 120.5° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | C9 | O1 | 170.4° | 179.6° |
| C13 | C14 | C9 | C10 | 3.5° | 0.2° |
| C14 | C13 | C12 | CL | 175.1° | 179.9° |
| C14 | C13 | C12 | C11 | 1.7° | 0.0° |
| C13 | C14 | C6 | H1 | 40.4° | 77.8° |
| C14 | C9 | O1 | C8 | 25.0° | 17.1° |
| C9 | C14 | C13 | C12 | 3.6° | 0.1° |
| C14 | C9 | O1 | C10 | 174.2° | 179.8° |
| C14 | C9 | C10 | C11 | 1.5° | 0.2° |
| C9 | C14 | C6 | H1 | 143.2° | 102.2° |
| C14 | C9 | C10 | H6 | 178.5° | 179.8° |
| C9 | C14 | C13 | H7 | 176.4° | 179.9° |
| C8 | O1 | C9 | C10 | 160.8° | 163.1° |
| O1 | C8 | C7 | H2 | 178.1° | 55.0° |
| O1 | C8 | C7 | H3 | 62.1° | 175.6° |
| O1 | C8 | H4 | H5 | 118.8° | 120.5° |
| C13 | C12 | CL | C11 | 176.9° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H8 | 179.5° | 179.9° |
| O1 | C9 | C10 | C11 | 172.9° | 179.7° |
| C9 | O1 | C8 | H4 | 72.7° | 168.9° |
| C9 | O1 | C8 | H5 | 168.2° | 70.6° |
| O1 | C9 | C10 | H6 | 7.1° | 0.3° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 179.4° | 180.0° |
| CL | C12 | C11 | C10 | 177.3° | 179.9° |
| CL | C12 | C13 | H7 | 4.9° | 0.1° |
| CL | C12 | C11 | H8 | 2.7° | 0.2° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 179.4° | 180.0° |
| C11 | C12 | C13 | H7 | 178.3° | 180.0° |
| H1 | C6 | C7 | H2 | 75.2° | 168.6° |
| H1 | C6 | C7 | H3 | 44.6° | 47.9° |
| H2 | C7 | C8 | H4 | 57.7° | 64.8° |
| H2 | C7 | C8 | H5 | 61.5° | 174.7° |
| H3 | C7 | C8 | H4 | 177.5° | 55.8° |
| H3 | C7 | C8 | H5 | 58.3° | 64.7° |
| H6 | C10 | C11 | H8 | 0.6° | 0.0° |
| H12 | C16 | H13 | H14 | 120.0° | 119.9° |
| H15 | N | C | H16 | 58.1° | 120.0° |
| H15 | N | C | H17 | 61.9° | 0.1° |
| H15 | N | C | H18 | 178.1° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
