RIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C8 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C7 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | O | sing | 1.43Å | 1.44Å | |
| C4 | O | sing | 1.36Å | 1.38Å | |
| C4 | C20 | doub | 1.37Å | 1.37Å | Aromatic |
| N1 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C | N | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.41Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.9° | 119.6° |
| C6 | C5 | C4 | 120.4° | 121.1° |
| C6 | C5 | H1 | 119.8° | 119.5° |
| C5 | C6 | H2 | 119.6° | 120.2° |
| C6 | C7 | C8 | 123.1° | 121.9° |
| C6 | C7 | C19 | 119.0° | 119.4° |
| C7 | C6 | H2 | 119.5° | 120.2° |
| C5 | C4 | O | 112.1° | 119.6° |
| C5 | C4 | C20 | 121.1° | 120.8° |
| C4 | C5 | H1 | 119.8° | 119.5° |
| C3 | C2 | N | 115.9° | 109.5° |
| C2 | C3 | O | 108.2° | 109.5° |
| C2 | C3 | H13 | 109.8° | 109.5° |
| C2 | C3 | H14 | 109.8° | 109.5° |
| C3 | C2 | H15 | 107.9° | 109.5° |
| C3 | C2 | H16 | 107.9° | 109.5° |
| C2 | N | C | 111.4° | 111.0° |
| C2 | N | C1 | 110.8° | 111.0° |
| N | C2 | H15 | 107.8° | 109.4° |
| N | C2 | H16 | 107.8° | 109.4° |
| C7 | C8 | N1 | 124.2° | 120.2° |
| C8 | C7 | C19 | 117.9° | 118.7° |
| C7 | C8 | H3 | 117.9° | 119.9° |
| C8 | N1 | C9 | 117.5° | 122.9° |
| N1 | C8 | H3 | 117.9° | 119.9° |
| C7 | C19 | C20 | 118.5° | 119.7° |
| C7 | C19 | C10 | 117.8° | 118.2° |
| C3 | O | C4 | 118.9° | 117.0° |
| O | C3 | H13 | 109.8° | 109.5° |
| O | C3 | H14 | 109.8° | 109.5° |
| O | C4 | C20 | 126.8° | 119.6° |
| C4 | C20 | C19 | 120.1° | 119.5° |
| C4 | C20 | H5 | 119.9° | 120.2° |
| N1 | C9 | C10 | 125.0° | 121.5° |
| N1 | C9 | H12 | 117.5° | 119.2° |
| C20 | C19 | C10 | 123.7° | 122.2° |
| C19 | C20 | H5 | 120.0° | 120.3° |
| C19 | C10 | C9 | 117.6° | 118.5° |
| C19 | C10 | N2 | 118.7° | 120.8° |
| C | N | C1 | 109.9° | 111.0° |
| N | C | H21 | 109.5° | 109.4° |
| N | C | H22 | 109.4° | 109.4° |
| N | C | H23 | 109.5° | 109.5° |
| C9 | C10 | N2 | 123.7° | 120.7° |
| C10 | C9 | H12 | 117.5° | 119.2° |
| C10 | N2 | C11 | 128.3° | 120.0° |
| C10 | N2 | H11 | 115.9° | 120.0° |
| N | C1 | H18 | 109.5° | 109.4° |
| N | C1 | H19 | 109.5° | 109.5° |
| N | C1 | H20 | 109.5° | 109.4° |
| N2 | C11 | C12 | 114.4° | 120.0° |
| N2 | C11 | O1 | 123.7° | 120.0° |
| C11 | N2 | H11 | 115.8° | 120.0° |
| C12 | C11 | O1 | 121.8° | 120.0° |
| C11 | C12 | C13 | 112.2° | 109.4° |
| C11 | C12 | H9 | 108.8° | 109.5° |
| C11 | C12 | H10 | 108.8° | 109.5° |
| C12 | C13 | C18 | 120.2° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C13 | C12 | H9 | 108.8° | 109.5° |
| C13 | C12 | H10 | 108.8° | 109.5° |
| C18 | C13 | C14 | 118.8° | 120.0° |
| C13 | C18 | C17 | 119.7° | 120.0° |
| C13 | C18 | H8 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H7 | 119.6° | 120.0° |
| C18 | C17 | CL | 118.9° | 120.0° |
| C18 | C17 | C16 | 121.8° | 120.0° |
| C17 | C18 | H8 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H4 | 119.9° | 120.0° |
| C15 | C14 | H7 | 119.6° | 120.0° |
| CL | C17 | C16 | 119.3° | 120.0° |
| C17 | C16 | C15 | 118.5° | 119.9° |
| C17 | C16 | H6 | 120.7° | 120.0° |
| C16 | C15 | H4 | 119.9° | 119.9° |
| C15 | C16 | H6 | 120.7° | 120.1° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.4° | 109.5° |
| H18 | C1 | H19 | 109.4° | 109.5° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.4° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C7 | C19 | 0.4° | 0.0° |
| C6 | C5 | C4 | O | 179.4° | 179.9° |
| C6 | C5 | C4 | C20 | 0.5° | 0.1° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C6 | C7 | C8 | C19 | 179.9° | 179.9° |
| C6 | C7 | C8 | N1 | 179.8° | 180.0° |
| C6 | C7 | C19 | C20 | 0.8° | 0.1° |
| C6 | C7 | C19 | C10 | 179.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.8° | 179.9° |
| C6 | C7 | C8 | H3 | 0.2° | 0.1° |
| C5 | C4 | O | C3 | 159.9° | 0.0° |
| C5 | C4 | O | C20 | 178.8° | 180.0° |
| C5 | C4 | C20 | C19 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 179.8° | 179.9° |
| C5 | C4 | C20 | H5 | 179.9° | 180.0° |
| C3 | C2 | N | H15 | 121.0° | 120.0° |
| C3 | C2 | N | H16 | 121.0° | 120.0° |
| C2 | C3 | O | H13 | 119.8° | 120.0° |
| C2 | C3 | O | H14 | 119.8° | 120.0° |
| C2 | C3 | O | C4 | 167.7° | 180.0° |
| C3 | C2 | N | C | 133.7° | 170.0° |
| C3 | C2 | N | C1 | 103.6° | 66.0° |
| C2 | C3 | H13 | H14 | 120.6° | 120.0° |
| C3 | C2 | H15 | H16 | 117.1° | 120.1° |
| N | C2 | C3 | O | 78.7° | 65.0° |
| C2 | N | C | C1 | 123.2° | 124.0° |
| N | C2 | C3 | H13 | 41.1° | 54.9° |
| N | C2 | C3 | H14 | 161.5° | 175.0° |
| N | C2 | H15 | H16 | 117.1° | 120.0° |
| C2 | N | C1 | H18 | 180.0° | 60.0° |
| C2 | N | C1 | H19 | 60.0° | 180.0° |
| C2 | N | C1 | H20 | 60.0° | 60.0° |
| C2 | N | C | H21 | 180.0° | 60.1° |
| C2 | N | C | H22 | 60.0° | 180.0° |
| C2 | N | C | H23 | 60.0° | 60.0° |
| C7 | C8 | N1 | H3 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 0.5° | 0.1° |
| C8 | C7 | C19 | C20 | 179.3° | 180.0° |
| C8 | C7 | C19 | C10 | 0.9° | 0.0° |
| C8 | C7 | C6 | H2 | 0.3° | 0.1° |
| N1 | C8 | C7 | C19 | 0.1° | 0.0° |
| C8 | N1 | C9 | C10 | 0.4° | 0.1° |
| C8 | N1 | C9 | H12 | 179.6° | 179.9° |
| C7 | C19 | C20 | C4 | 0.6° | 0.1° |
| C7 | C19 | C20 | C10 | 179.8° | 179.9° |
| C7 | C19 | C10 | C9 | 1.0° | 0.1° |
| C7 | C19 | C10 | N2 | 176.6° | 180.0° |
| C19 | C7 | C6 | H2 | 179.6° | 180.0° |
| C19 | C7 | C8 | H3 | 179.9° | 180.0° |
| C7 | C19 | C20 | H5 | 179.4° | 179.9° |
| C3 | O | C4 | C20 | 21.3° | 180.0° |
| O | C3 | H13 | H14 | 120.6° | 120.0° |
| O | C3 | C2 | H15 | 42.2° | 175.0° |
| O | C3 | C2 | H16 | 160.4° | 54.9° |
| O | C4 | C20 | C19 | 178.8° | 179.9° |
| O | C4 | C5 | H1 | 0.6° | 0.0° |
| O | C4 | C20 | H5 | 1.2° | 0.0° |
| C4 | O | C3 | H13 | 72.5° | 60.0° |
| C4 | O | C3 | H14 | 47.9° | 60.0° |
| C4 | C20 | C19 | H5 | 180.0° | 179.9° |
| C4 | C20 | C19 | C10 | 179.3° | 180.0° |
| C20 | C4 | C5 | H1 | 179.5° | 180.0° |
| N1 | C9 | C10 | C19 | 0.3° | 0.1° |
| N1 | C9 | C10 | H12 | 180.0° | 179.9° |
| N1 | C9 | C10 | N2 | 177.1° | 180.0° |
| C9 | N1 | C8 | H3 | 179.4° | 180.0° |
| C20 | C19 | C10 | C9 | 179.2° | 180.0° |
| C20 | C19 | C10 | N2 | 3.2° | 0.0° |
| C19 | C10 | C9 | N2 | 177.4° | 180.0° |
| C19 | C10 | N2 | C11 | 96.4° | 155.2° |
| C10 | C19 | C20 | H5 | 0.8° | 0.0° |
| C19 | C10 | N2 | H11 | 83.6° | 24.8° |
| C19 | C10 | C9 | H12 | 179.7° | 179.9° |
| C | N | C2 | H15 | 12.8° | 70.0° |
| C | N | C2 | H16 | 105.3° | 50.0° |
| C | N | C1 | H18 | 56.4° | 63.9° |
| C | N | C1 | H19 | 63.5° | 56.0° |
| C | N | C1 | H20 | 176.5° | 176.1° |
| N | C | H21 | H22 | 120.0° | 119.9° |
| N | C | H21 | H23 | 120.0° | 120.0° |
| N | C | H22 | H23 | 120.0° | 120.0° |
| C9 | C10 | N2 | C11 | 81.0° | 24.7° |
| C9 | C10 | N2 | H11 | 99.0° | 155.3° |
| C10 | N2 | C11 | H11 | 180.0° | 180.0° |
| C10 | N2 | C11 | C12 | 169.9° | 174.5° |
| C10 | N2 | C11 | O1 | 8.8° | 5.5° |
| N2 | C10 | C9 | H12 | 2.9° | 0.1° |
| C1 | N | C2 | H15 | 135.4° | 54.0° |
| C1 | N | C2 | H16 | 17.3° | 174.0° |
| N | C1 | H18 | H19 | 120.0° | 120.0° |
| N | C1 | H18 | H20 | 120.0° | 120.0° |
| N | C1 | H19 | H20 | 120.0° | 120.0° |
| C1 | N | C | H21 | 56.8° | 176.0° |
| C1 | N | C | H22 | 176.8° | 56.1° |
| C1 | N | C | H23 | 63.2° | 63.9° |
| N2 | C11 | C12 | O1 | 178.7° | 180.0° |
| N2 | C11 | C12 | C13 | 164.9° | 180.0° |
| N2 | C11 | C12 | H9 | 74.7° | 60.0° |
| N2 | C11 | C12 | H10 | 44.5° | 60.0° |
| C11 | C12 | C13 | H9 | 120.4° | 120.0° |
| C11 | C12 | C13 | H10 | 120.4° | 120.0° |
| C11 | C12 | C13 | C18 | 89.3° | 90.0° |
| C11 | C12 | C13 | C14 | 85.9° | 89.8° |
| C11 | C12 | H9 | H10 | 118.8° | 120.0° |
| C12 | C11 | N2 | H11 | 10.1° | 5.5° |
| O1 | C11 | C12 | C13 | 13.8° | 0.0° |
| O1 | C11 | C12 | H9 | 106.5° | 120.0° |
| O1 | C11 | C12 | H10 | 134.2° | 120.0° |
| O1 | C11 | N2 | H11 | 171.2° | 174.5° |
| C12 | C13 | C18 | C14 | 175.3° | 179.8° |
| C12 | C13 | C18 | C17 | 172.6° | 179.7° |
| C12 | C13 | C14 | C15 | 173.3° | 179.7° |
| C12 | C13 | C14 | H7 | 6.7° | 0.2° |
| C12 | C13 | C18 | H8 | 7.4° | 0.2° |
| C13 | C12 | H9 | H10 | 118.7° | 120.0° |
| C13 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 2.0° | 0.0° |
| C13 | C18 | C17 | CL | 178.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.2° | 0.0° |
| C18 | C13 | C14 | H7 | 178.0° | 180.0° |
| C18 | C13 | C12 | H9 | 150.3° | 150.0° |
| C18 | C13 | C12 | H10 | 31.0° | 30.0° |
| C14 | C13 | C18 | C17 | 2.8° | 0.0° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H4 | 179.7° | 179.9° |
| C14 | C13 | C18 | H8 | 177.2° | 180.0° |
| C14 | C13 | C12 | H9 | 34.5° | 30.2° |
| C14 | C13 | C12 | H10 | 153.7° | 150.3° |
| C18 | C17 | CL | C16 | 179.2° | 180.0° |
| C18 | C17 | C16 | C15 | 1.2° | 0.0° |
| C18 | C17 | C16 | H6 | 178.8° | 180.0° |
| C14 | C15 | C16 | C17 | 1.9° | 0.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | H6 | 178.1° | 180.0° |
| CL | C17 | C16 | C15 | 179.7° | 179.9° |
| CL | C17 | C16 | H6 | 0.3° | 0.0° |
| CL | C17 | C18 | H8 | 2.0° | 0.1° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | H4 | 178.1° | 179.9° |
| C16 | C17 | C18 | H8 | 178.8° | 180.0° |
| C16 | C15 | C14 | H7 | 179.7° | 180.0° |
| H1 | C5 | C6 | H2 | 0.2° | 0.1° |
| H4 | C15 | C16 | H6 | 1.9° | 0.1° |
| H4 | C15 | C14 | H7 | 0.3° | 0.1° |
| H13 | C3 | C2 | H15 | 162.0° | 65.0° |
| H13 | C3 | C2 | H16 | 79.8° | 174.9° |
| H14 | C3 | C2 | H15 | 77.6° | 55.0° |
| H14 | C3 | C2 | H16 | 40.6° | 65.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
| H21 | C | H22 | H23 | 120.0° | 120.1° |
