RI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C9 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.52Å | 1.54Å | |
| C6 | C4 | sing | 1.50Å | 1.52Å | |
| C7 | N | sing | 1.48Å | 1.47Å | |
| N | S | sing | 1.67Å | 1.63Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | S | sing | 1.77Å | 1.75Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.6° | 119.5° |
| C13 | C14 | C15 | 120.6° | 121.1° |
| C14 | C13 | H7 | 119.7° | 120.3° |
| C13 | C14 | H10 | 119.7° | 119.5° |
| C13 | C12 | C11 | 123.1° | 122.0° |
| C13 | C12 | C17 | 119.1° | 119.3° |
| C12 | C13 | H7 | 119.7° | 120.2° |
| C14 | C15 | C16 | 120.7° | 121.0° |
| C14 | C15 | H8 | 119.7° | 119.5° |
| C15 | C14 | H10 | 119.7° | 119.4° |
| C12 | C11 | N2 | 124.1° | 120.2° |
| C11 | C12 | C17 | 117.8° | 118.8° |
| C12 | C11 | H11 | 117.9° | 119.9° |
| C11 | N2 | C10 | 117.5° | 122.9° |
| N2 | C11 | H11 | 117.9° | 119.9° |
| C12 | C17 | C16 | 118.1° | 119.7° |
| C12 | C17 | C9 | 118.1° | 118.2° |
| C15 | C16 | C17 | 121.0° | 119.5° |
| C16 | C15 | H8 | 119.7° | 119.5° |
| C15 | C16 | H9 | 119.5° | 120.3° |
| N2 | C10 | C9 | 125.2° | 121.6° |
| N2 | C10 | H6 | 117.4° | 119.2° |
| C16 | C17 | C9 | 123.7° | 122.2° |
| C17 | C16 | H9 | 119.5° | 120.3° |
| C17 | C9 | C10 | 117.3° | 118.4° |
| C17 | C9 | N1 | 118.4° | 120.8° |
| C10 | C9 | N1 | 124.1° | 120.8° |
| C9 | C10 | H6 | 117.4° | 119.2° |
| C9 | N1 | C8 | 127.4° | 120.0° |
| C9 | N1 | H1 | 116.3° | 120.0° |
| N1 | C8 | C6 | 114.7° | 120.0° |
| N1 | C8 | O2 | 123.1° | 120.0° |
| C8 | N1 | H1 | 116.3° | 120.0° |
| C6 | C8 | O2 | 122.2° | 120.0° |
| C8 | C6 | C7 | 112.2° | 108.6° |
| C8 | C6 | C4 | 110.2° | 108.6° |
| C8 | C6 | H3 | 107.7° | 108.5° |
| C7 | C6 | C4 | 111.1° | 114.0° |
| C6 | C7 | N | 107.1° | 109.1° |
| C7 | C6 | H3 | 107.6° | 108.6° |
| C6 | C7 | H4 | 110.0° | 109.6° |
| C6 | C7 | H5 | 110.0° | 109.5° |
| C6 | C4 | C5 | 119.8° | 117.3° |
| C6 | C4 | C3 | 122.5° | 123.9° |
| C4 | C6 | H3 | 107.8° | 108.6° |
| C7 | N | S | 112.5° | 115.4° |
| N | C7 | H4 | 110.1° | 109.5° |
| N | C7 | H5 | 110.1° | 109.5° |
| C7 | N | H12 | 108.7° | 122.3° |
| N | S | C3 | 102.3° | 104.8° |
| N | S | O | 107.9° | 106.8° |
| N | S | O1 | 108.3° | 106.8° |
| S | N | H12 | 108.7° | 122.2° |
| C5 | C4 | C3 | 117.5° | 118.8° |
| C4 | C5 | C | 120.0° | 120.7° |
| C4 | C5 | H2 | 120.0° | 119.7° |
| C4 | C3 | S | 120.9° | 120.5° |
| C4 | C3 | C2 | 121.8° | 120.7° |
| C5 | C | CL | 119.0° | 119.9° |
| C5 | C | C1 | 121.9° | 120.1° |
| C | C5 | H2 | 120.0° | 119.6° |
| S | C3 | C2 | 117.3° | 118.8° |
| C3 | S | O | 109.1° | 106.8° |
| C3 | S | O1 | 109.1° | 106.9° |
| C3 | C2 | C1 | 119.6° | 120.3° |
| C3 | C2 | H13 | 120.2° | 119.9° |
| CL | C | C1 | 119.1° | 120.0° |
| C | C1 | C2 | 119.1° | 119.5° |
| C | C1 | H14 | 120.4° | 120.3° |
| O | S | O1 | 118.8° | 123.5° |
| C1 | C2 | H13 | 120.2° | 119.8° |
| C2 | C1 | H14 | 120.4° | 120.3° |
| H4 | C7 | H5 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 178.7° | 179.6° |
| C14 | C13 | C12 | C17 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | C17 | 178.3° | 179.6° |
| C13 | C12 | C11 | N2 | 178.2° | 179.7° |
| C13 | C12 | C17 | C16 | 0.4° | 0.0° |
| C13 | C12 | C17 | C9 | 177.6° | 179.9° |
| C12 | C13 | C14 | H10 | 179.8° | 180.0° |
| C13 | C12 | C11 | H11 | 1.9° | 0.1° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C13 | H7 | 179.8° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 179.9° |
| C12 | C11 | N2 | H11 | 180.0° | 179.8° |
| C12 | C11 | N2 | C10 | 0.1° | 0.4° |
| C11 | C12 | C17 | C16 | 178.8° | 179.5° |
| C11 | C12 | C17 | C9 | 0.8° | 0.5° |
| C11 | C12 | C13 | H7 | 1.3° | 0.5° |
| N2 | C11 | C12 | C17 | 0.2° | 0.7° |
| C11 | N2 | C10 | C9 | 0.6° | 0.1° |
| C11 | N2 | C10 | H6 | 179.4° | 179.8° |
| C12 | C17 | C16 | C15 | 0.3° | 0.0° |
| C12 | C17 | C16 | C9 | 177.9° | 180.0° |
| C12 | C17 | C9 | C10 | 1.2° | 0.0° |
| C12 | C17 | C9 | N1 | 173.3° | 180.0° |
| C17 | C12 | C13 | H7 | 179.6° | 179.9° |
| C12 | C17 | C16 | H9 | 179.7° | 180.0° |
| C17 | C12 | C11 | H11 | 179.8° | 179.5° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C9 | 177.7° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| N2 | C10 | C9 | C17 | 1.2° | 0.3° |
| N2 | C10 | C9 | H6 | 180.0° | 179.7° |
| N2 | C10 | C9 | N1 | 172.9° | 179.7° |
| C10 | N2 | C11 | H11 | 179.9° | 179.7° |
| C16 | C17 | C9 | C10 | 179.1° | 180.0° |
| C16 | C17 | C9 | N1 | 4.7° | 0.0° |
| C17 | C16 | C15 | H8 | 179.9° | 180.0° |
| C17 | C9 | C10 | N1 | 174.1° | 180.0° |
| C17 | C9 | N1 | C8 | 98.2° | 145.5° |
| C17 | C9 | N1 | H1 | 81.8° | 34.7° |
| C17 | C9 | C10 | H6 | 178.8° | 180.0° |
| C9 | C17 | C16 | H9 | 2.4° | 0.0° |
| C10 | C9 | N1 | C8 | 75.8° | 34.5° |
| C10 | C9 | N1 | H1 | 104.2° | 145.3° |
| C9 | N1 | C8 | H1 | 180.0° | 179.7° |
| C9 | N1 | C8 | C6 | 179.9° | 175.9° |
| C9 | N1 | C8 | O2 | 0.9° | 4.0° |
| N1 | C9 | C10 | H6 | 7.0° | 0.0° |
| N1 | C8 | C6 | O2 | 179.0° | 180.0° |
| N1 | C8 | C6 | C7 | 84.6° | 144.7° |
| N1 | C8 | C6 | C4 | 151.0° | 91.0° |
| N1 | C8 | C6 | H3 | 33.6° | 26.8° |
| C8 | C6 | C7 | C4 | 123.9° | 121.1° |
| C8 | C6 | C7 | H3 | 118.3° | 117.7° |
| C8 | C6 | C4 | H3 | 117.3° | 117.7° |
| C8 | C6 | C7 | N | 63.8° | 178.5° |
| C8 | C6 | C4 | C5 | 79.5° | 33.3° |
| C8 | C6 | C4 | C3 | 94.7° | 148.3° |
| C6 | C8 | N1 | H1 | 0.1° | 4.3° |
| C8 | C6 | C7 | H4 | 55.8° | 58.6° |
| C8 | C6 | C7 | H5 | 176.6° | 61.7° |
| O2 | C8 | C6 | C7 | 96.3° | 35.3° |
| O2 | C8 | C6 | C4 | 28.0° | 89.1° |
| O2 | C8 | N1 | H1 | 179.1° | 175.7° |
| O2 | C8 | C6 | H3 | 145.4° | 153.1° |
| C7 | C6 | C4 | H3 | 117.7° | 121.1° |
| C6 | C7 | N | H4 | 119.6° | 119.9° |
| C6 | C7 | N | H5 | 119.6° | 119.9° |
| C6 | C7 | N | S | 75.9° | 65.4° |
| C7 | C6 | C4 | C5 | 155.5° | 154.4° |
| C7 | C6 | C4 | C3 | 30.4° | 27.2° |
| C6 | C7 | H4 | H5 | 121.1° | 120.2° |
| C6 | C7 | N | H12 | 44.6° | 114.6° |
| C4 | C6 | C7 | N | 60.1° | 57.3° |
| C6 | C4 | C5 | C3 | 174.4° | 178.5° |
| C6 | C4 | C5 | C | 170.3° | 177.8° |
| C6 | C4 | C3 | S | 12.4° | 3.1° |
| C6 | C4 | C3 | C2 | 170.2° | 177.3° |
| C6 | C4 | C5 | H2 | 9.7° | 2.2° |
| C4 | C6 | C7 | H4 | 179.7° | 62.5° |
| C4 | C6 | C7 | H5 | 59.6° | 177.2° |
| C7 | N | S | H12 | 120.5° | 179.9° |
| C7 | N | S | C3 | 52.0° | 39.1° |
| C7 | N | S | O | 63.0° | 152.1° |
| C7 | N | S | O1 | 167.2° | 74.1° |
| N | C7 | C6 | H3 | 177.9° | 63.8° |
| N | C7 | H4 | H5 | 121.1° | 120.1° |
| N | S | C3 | C4 | 20.5° | 7.6° |
| N | S | C3 | O | 114.1° | 113.0° |
| N | S | C3 | O1 | 114.5° | 113.1° |
| N | S | C3 | C2 | 162.0° | 172.8° |
| N | S | O | O1 | 123.6° | 124.1° |
| S | N | C7 | H4 | 164.5° | 54.5° |
| S | N | C7 | H5 | 43.7° | 174.7° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | S | 173.4° | 178.5° |
| C5 | C4 | C3 | C2 | 4.1° | 1.1° |
| C4 | C5 | C | CL | 176.9° | 180.0° |
| C4 | C5 | C | C1 | 1.2° | 0.0° |
| C5 | C4 | C6 | H3 | 37.8° | 84.5° |
| C3 | C4 | C5 | C | 4.1° | 0.7° |
| C4 | C3 | S | C2 | 177.6° | 179.6° |
| C4 | C3 | S | O | 93.7° | 120.6° |
| C4 | C3 | S | O1 | 135.0° | 105.4° |
| C4 | C3 | C2 | C1 | 1.0° | 0.7° |
| C3 | C4 | C5 | H2 | 175.9° | 179.3° |
| C3 | C4 | C6 | H3 | 148.0° | 94.0° |
| C4 | C3 | C2 | H13 | 179.0° | 179.2° |
| C5 | C | CL | C1 | 178.2° | 180.0° |
| C5 | C | C1 | C2 | 1.9° | 0.4° |
| C5 | C | C1 | H14 | 178.1° | 179.6° |
| C3 | S | O | O1 | 125.9° | 124.3° |
| S | C3 | C2 | C1 | 176.5° | 178.9° |
| C3 | S | N | H12 | 68.5° | 141.0° |
| S | C3 | C2 | H13 | 3.5° | 1.1° |
| C3 | C2 | C1 | C | 2.0° | 0.0° |
| C2 | C3 | S | O | 83.9° | 59.7° |
| C2 | C3 | S | O1 | 47.4° | 74.2° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | H14 | 178.0° | 180.0° |
| CL | C | C1 | C2 | 179.9° | 179.6° |
| CL | C | C5 | H2 | 3.1° | 0.0° |
| CL | C | C1 | H14 | 0.1° | 0.4° |
| C | C1 | C2 | H14 | 180.0° | 180.0° |
| C1 | C | C5 | H2 | 178.8° | 180.0° |
| C | C1 | C2 | H13 | 178.0° | 180.0° |
| O | S | N | H12 | 176.5° | 28.0° |
| O1 | S | N | H12 | 46.7° | 105.8° |
| H3 | C6 | C7 | H4 | 62.5° | 176.3° |
| H3 | C6 | C7 | H5 | 58.3° | 56.0° |
| H4 | C7 | N | H12 | 75.0° | 125.5° |
| H5 | C7 | N | H12 | 164.2° | 5.2° |
| H7 | C13 | C14 | H10 | 0.2° | 0.1° |
| H8 | C15 | C16 | H9 | 0.1° | 0.0° |
| H8 | C15 | C14 | H10 | 0.0° | 0.0° |
| H13 | C2 | C1 | H14 | 2.0° | 0.0° |
