R1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C21 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.6° | 119.5° |
| C10 | C11 | C12 | 120.6° | 121.0° |
| C11 | C10 | H5 | 119.7° | 120.2° |
| C10 | C11 | H23 | 119.7° | 119.5° |
| C10 | C9 | C8 | 123.1° | 122.0° |
| C10 | C9 | C14 | 119.1° | 119.3° |
| C9 | C10 | H5 | 119.7° | 120.2° |
| C11 | C12 | C13 | 120.6° | 121.0° |
| C11 | C12 | H22 | 119.7° | 119.5° |
| C12 | C11 | H23 | 119.7° | 119.4° |
| C9 | C8 | N2 | 124.2° | 120.2° |
| C8 | C9 | C14 | 117.8° | 118.7° |
| C9 | C8 | H4 | 117.9° | 119.9° |
| C8 | N2 | C7 | 117.5° | 122.9° |
| N2 | C8 | H4 | 117.9° | 120.0° |
| C9 | C14 | C13 | 118.1° | 119.6° |
| C9 | C14 | C6 | 118.1° | 118.2° |
| C12 | C13 | C14 | 121.0° | 119.5° |
| C12 | C13 | H6 | 119.5° | 120.2° |
| C13 | C12 | H22 | 119.7° | 119.5° |
| N2 | C7 | C6 | 125.4° | 121.6° |
| N2 | C7 | H3 | 117.3° | 119.2° |
| C13 | C14 | C6 | 123.8° | 122.2° |
| C14 | C13 | H6 | 119.5° | 120.3° |
| C14 | C6 | C7 | 117.0° | 118.4° |
| C14 | C6 | N1 | 118.7° | 120.8° |
| C7 | C6 | N1 | 123.7° | 120.8° |
| C6 | C7 | H3 | 117.3° | 119.2° |
| C6 | N1 | C5 | 127.8° | 120.0° |
| C6 | N1 | H1 | 116.1° | 120.0° |
| N1 | C5 | C4 | 114.5° | 120.0° |
| N1 | C5 | O1 | 123.4° | 120.0° |
| C5 | N1 | H1 | 116.1° | 120.0° |
| C | O | C1 | 112.3° | 114.0° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.4° |
| O | C | H19 | 109.5° | 109.5° |
| C4 | C5 | O1 | 122.1° | 120.0° |
| C5 | C4 | C3 | 109.3° | 109.4° |
| C5 | C4 | C15 | 109.6° | 109.4° |
| C5 | C4 | H2 | 109.1° | 109.3° |
| C3 | C4 | C15 | 110.3° | 109.9° |
| C4 | C3 | N | 110.4° | 108.5° |
| C3 | C4 | H2 | 109.2° | 109.4° |
| C4 | C3 | H20 | 109.2° | 109.6° |
| C4 | C3 | H21 | 109.2° | 109.6° |
| C4 | C15 | C16 | 120.9° | 118.5° |
| C4 | C15 | C20 | 119.6° | 121.6° |
| C15 | C4 | H2 | 109.3° | 109.4° |
| C3 | N | C2 | 111.1° | 111.0° |
| C3 | N | C21 | 110.8° | 110.3° |
| N | C3 | H20 | 109.2° | 109.6° |
| N | C3 | H21 | 109.2° | 109.7° |
| O | C1 | C2 | 107.9° | 109.5° |
| O | C1 | H15 | 109.8° | 109.5° |
| O | C1 | H16 | 109.9° | 109.5° |
| C1 | C2 | N | 114.7° | 109.4° |
| C1 | C2 | H13 | 108.1° | 109.5° |
| C1 | C2 | H14 | 108.1° | 109.5° |
| C2 | C1 | H15 | 109.9° | 109.4° |
| C2 | C1 | H16 | 109.9° | 109.5° |
| C2 | N | C21 | 111.9° | 111.0° |
| N | C2 | H13 | 108.1° | 109.5° |
| N | C2 | H14 | 108.2° | 109.4° |
| N | C21 | C20 | 112.9° | 110.5° |
| N | C21 | H7 | 108.6° | 109.3° |
| N | C21 | H8 | 108.6° | 109.2° |
| C16 | C15 | C20 | 119.5° | 119.9° |
| C15 | C16 | C17 | 119.6° | 120.4° |
| C15 | C16 | H9 | 120.2° | 119.9° |
| C15 | C20 | C21 | 122.2° | 121.9° |
| C15 | C20 | C19 | 119.2° | 119.7° |
| C16 | C17 | CL | 119.0° | 120.1° |
| C16 | C17 | C18 | 121.5° | 119.8° |
| C17 | C16 | H9 | 120.2° | 119.8° |
| C21 | C20 | C19 | 118.5° | 118.4° |
| C20 | C21 | H7 | 108.6° | 109.3° |
| C20 | C21 | H8 | 108.6° | 109.2° |
| C20 | C19 | C18 | 121.1° | 120.4° |
| C20 | C19 | H11 | 119.5° | 119.8° |
| CL | C17 | C18 | 119.2° | 120.1° |
| C17 | C18 | C19 | 119.0° | 119.9° |
| C17 | C18 | H10 | 120.5° | 120.0° |
| C19 | C18 | H10 | 120.5° | 120.2° |
| C18 | C19 | H11 | 119.5° | 119.8° |
| H7 | C21 | H8 | 109.5° | 109.3° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
| H20 | C3 | H21 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H23 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 176.2° | 180.0° |
| C11 | C10 | C9 | C14 | 2.2° | 0.2° |
| C10 | C11 | C12 | C13 | 1.4° | 0.3° |
| C10 | C11 | C12 | H22 | 178.5° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C9 | C8 | C14 | 178.4° | 179.8° |
| C10 | C9 | C8 | N2 | 178.5° | 180.0° |
| C10 | C9 | C14 | C13 | 2.3° | 0.2° |
| C10 | C9 | C14 | C6 | 178.9° | 179.8° |
| C10 | C9 | C8 | H4 | 1.6° | 0.0° |
| C9 | C10 | C11 | H23 | 179.7° | 179.9° |
| C11 | C12 | C13 | H22 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 1.3° | 0.3° |
| C12 | C11 | C10 | H5 | 179.7° | 180.0° |
| C11 | C12 | C13 | H6 | 178.7° | 179.8° |
| C9 | C8 | N2 | H4 | 180.0° | 180.0° |
| C9 | C8 | N2 | C7 | 1.3° | 0.2° |
| C8 | C9 | C14 | C13 | 176.2° | 180.0° |
| C8 | C9 | C14 | C6 | 2.6° | 0.1° |
| C8 | C9 | C10 | H5 | 3.8° | 0.0° |
| N2 | C8 | C9 | C14 | 0.0° | 0.2° |
| C8 | N2 | C7 | C6 | 0.0° | 0.1° |
| C8 | N2 | C7 | H3 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.6° | 0.1° |
| C9 | C14 | C13 | C6 | 178.8° | 179.9° |
| C9 | C14 | C6 | C7 | 3.7° | 0.3° |
| C9 | C14 | C6 | N1 | 168.1° | 180.0° |
| C14 | C9 | C8 | H4 | 180.0° | 179.8° |
| C14 | C9 | C10 | H5 | 177.8° | 179.8° |
| C9 | C14 | C13 | H6 | 179.4° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | C6 | 179.4° | 180.0° |
| C13 | C12 | C11 | H23 | 178.5° | 179.7° |
| N2 | C7 | C6 | C14 | 2.6° | 0.4° |
| N2 | C7 | C6 | H3 | 180.0° | 179.9° |
| N2 | C7 | C6 | N1 | 168.8° | 180.0° |
| C7 | N2 | C8 | H4 | 178.6° | 179.8° |
| C13 | C14 | C6 | C7 | 175.0° | 179.7° |
| C13 | C14 | C6 | N1 | 13.1° | 0.1° |
| C14 | C13 | C12 | H22 | 178.7° | 179.9° |
| C14 | C6 | C7 | N1 | 171.4° | 179.7° |
| C14 | C6 | N1 | C5 | 91.3° | 145.7° |
| C14 | C6 | N1 | H1 | 88.7° | 34.6° |
| C14 | C6 | C7 | H3 | 177.4° | 179.8° |
| C6 | C14 | C13 | H6 | 0.6° | 0.1° |
| C7 | C6 | N1 | C5 | 80.0° | 34.6° |
| C7 | C6 | N1 | H1 | 100.0° | 145.1° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C5 | C4 | 177.4° | 175.9° |
| C6 | N1 | C5 | O1 | 0.7° | 4.1° |
| N1 | C6 | C7 | H3 | 11.2° | 0.1° |
| N1 | C5 | C4 | O1 | 178.2° | 180.0° |
| N1 | C5 | C4 | C3 | 83.8° | 180.0° |
| N1 | C5 | C4 | C15 | 155.2° | 59.5° |
| N1 | C5 | C4 | H2 | 35.5° | 60.2° |
| C | O | C1 | C2 | 171.6° | 180.0° |
| C | O | C1 | H15 | 68.6° | 60.0° |
| C | O | C1 | H16 | 51.8° | 60.0° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| O | C | H17 | H19 | 120.0° | 120.1° |
| O | C | H18 | H19 | 120.0° | 120.0° |
| C5 | C4 | C3 | C15 | 120.6° | 120.1° |
| C5 | C4 | C3 | H2 | 119.3° | 119.7° |
| C5 | C4 | C15 | H2 | 119.6° | 119.7° |
| C5 | C4 | C3 | N | 66.8° | 69.7° |
| C5 | C4 | C15 | C16 | 81.5° | 76.8° |
| C5 | C4 | C15 | C20 | 97.0° | 103.1° |
| C4 | C5 | N1 | H1 | 2.6° | 4.4° |
| C5 | C4 | C3 | H20 | 53.3° | 50.0° |
| C5 | C4 | C3 | H21 | 173.0° | 170.6° |
| O1 | C5 | C4 | C3 | 94.4° | 0.0° |
| O1 | C5 | C4 | C15 | 26.6° | 120.5° |
| O1 | C5 | N1 | H1 | 179.3° | 175.6° |
| O1 | C5 | C4 | H2 | 146.3° | 119.8° |
| C3 | C4 | C15 | H2 | 120.0° | 120.2° |
| C4 | C3 | N | H20 | 120.1° | 119.7° |
| C4 | C3 | N | H21 | 120.1° | 119.7° |
| C4 | C3 | N | C2 | 167.9° | 165.3° |
| C4 | C3 | N | C21 | 67.0° | 71.3° |
| C3 | C4 | C15 | C16 | 158.1° | 163.0° |
| C3 | C4 | C15 | C20 | 23.4° | 17.1° |
| C4 | C3 | H20 | H21 | 119.6° | 120.4° |
| C15 | C4 | C3 | N | 53.7° | 50.5° |
| C4 | C15 | C16 | C20 | 178.4° | 180.0° |
| C4 | C15 | C16 | C17 | 176.1° | 179.8° |
| C4 | C15 | C20 | C21 | 5.3° | 0.6° |
| C4 | C15 | C20 | C19 | 177.1° | 179.7° |
| C4 | C15 | C16 | H9 | 3.9° | 0.2° |
| C15 | C4 | C3 | H20 | 173.9° | 170.2° |
| C15 | C4 | C3 | H21 | 66.4° | 69.3° |
| C3 | N | C2 | C1 | 86.0° | 170.9° |
| C3 | N | C2 | C21 | 124.5° | 123.0° |
| C3 | N | C21 | C20 | 46.1° | 52.5° |
| N | C3 | C4 | H2 | 173.9° | 170.6° |
| C3 | N | C21 | H7 | 166.7° | 67.8° |
| C3 | N | C21 | H8 | 74.4° | 172.7° |
| C3 | N | C2 | H13 | 153.2° | 51.0° |
| C3 | N | C2 | H14 | 34.7° | 69.1° |
| N | C3 | H20 | H21 | 119.6° | 120.6° |
| O | C1 | C2 | H15 | 119.7° | 120.0° |
| O | C1 | C2 | H16 | 119.8° | 120.0° |
| O | C1 | C2 | N | 179.4° | 65.0° |
| O | C1 | C2 | H13 | 59.8° | 55.0° |
| O | C1 | C2 | H14 | 58.7° | 175.0° |
| O | C1 | H15 | H16 | 120.7° | 120.0° |
| C1 | O | C | H17 | 180.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 180.0° |
| C1 | O | C | H19 | 60.0° | 60.1° |
| C1 | C2 | N | H13 | 120.7° | 120.0° |
| C1 | C2 | N | H14 | 120.8° | 120.0° |
| C1 | C2 | N | C21 | 149.5° | 66.0° |
| C1 | C2 | H13 | H14 | 117.6° | 120.0° |
| C2 | C1 | H15 | H16 | 120.8° | 120.0° |
| C2 | N | C21 | C20 | 170.7° | 176.0° |
| C2 | N | C21 | H7 | 68.7° | 55.7° |
| C2 | N | C21 | H8 | 50.2° | 63.8° |
| N | C2 | H13 | H14 | 117.7° | 120.0° |
| N | C2 | C1 | H15 | 59.7° | 175.0° |
| N | C2 | C1 | H16 | 60.8° | 55.0° |
| C2 | N | C3 | H20 | 47.8° | 45.6° |
| C2 | N | C3 | H21 | 72.0° | 75.0° |
| N | C21 | C20 | C15 | 16.0° | 17.6° |
| N | C21 | C20 | H7 | 120.5° | 120.3° |
| N | C21 | C20 | H8 | 120.5° | 120.2° |
| N | C21 | C20 | C19 | 166.4° | 162.7° |
| N | C21 | H7 | H8 | 118.4° | 119.5° |
| C21 | N | C2 | H13 | 28.8° | 174.0° |
| C21 | N | C2 | H14 | 89.7° | 53.9° |
| C21 | N | C3 | H20 | 172.9° | 169.0° |
| C21 | N | C3 | H21 | 53.1° | 48.4° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C20 | C21 | 176.2° | 179.4° |
| C16 | C15 | C20 | C19 | 1.3° | 0.3° |
| C15 | C16 | C17 | CL | 172.6° | 180.0° |
| C15 | C16 | C17 | C18 | 2.1° | 0.1° |
| C16 | C15 | C4 | H2 | 38.1° | 42.8° |
| C20 | C15 | C16 | C17 | 2.4° | 0.1° |
| C15 | C20 | C21 | C19 | 177.6° | 179.7° |
| C15 | C20 | C19 | C18 | 0.1° | 0.1° |
| C20 | C15 | C4 | H2 | 143.5° | 137.2° |
| C15 | C20 | C21 | H7 | 136.5° | 102.7° |
| C15 | C20 | C21 | H8 | 104.5° | 137.8° |
| C20 | C15 | C16 | H9 | 177.6° | 179.9° |
| C15 | C20 | C19 | H11 | 179.9° | 179.8° |
| C16 | C17 | CL | C18 | 174.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.2° |
| C16 | C17 | C18 | H10 | 179.2° | 179.8° |
| C21 | C20 | C19 | C18 | 177.6° | 179.5° |
| C20 | C21 | H7 | H8 | 118.4° | 119.5° |
| C21 | C20 | C19 | H11 | 2.4° | 0.5° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | H7 | 45.9° | 77.0° |
| C19 | C20 | C21 | H8 | 73.0° | 42.5° |
| C20 | C19 | C18 | H10 | 179.8° | 180.0° |
| CL | C17 | C18 | C19 | 173.9° | 179.9° |
| CL | C17 | C16 | H9 | 7.4° | 0.0° |
| CL | C17 | C18 | H10 | 6.1° | 0.1° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | H9 | 177.9° | 179.9° |
| C17 | C18 | C19 | H11 | 179.8° | 180.0° |
| H2 | C4 | C3 | H20 | 66.0° | 69.7° |
| H2 | C4 | C3 | H21 | 53.7° | 50.8° |
| H5 | C10 | C11 | H23 | 0.3° | 0.0° |
| H6 | C13 | C12 | H22 | 1.3° | 0.0° |
| H10 | C18 | C19 | H11 | 0.2° | 0.0° |
| H13 | C2 | C1 | H15 | 179.5° | 65.0° |
| H13 | C2 | C1 | H16 | 59.9° | 175.0° |
| H14 | C2 | C1 | H15 | 61.1° | 55.0° |
| H14 | C2 | C1 | H16 | 178.4° | 64.9° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
| H22 | C12 | C11 | H23 | 1.5° | 0.1° |
