RIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C4 | sing | 1.35Å | 1.36Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.52Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C14 | sing | 1.51Å | 1.52Å | |
| S | N1 | sing | 1.66Å | 1.60Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| N1 | C20 | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.6° | 119.5° |
| C9 | C10 | C11 | 120.6° | 121.1° |
| C9 | C10 | H3 | 119.7° | 119.5° |
| C10 | C9 | H21 | 119.7° | 120.3° |
| C9 | C8 | C7 | 123.2° | 122.0° |
| C9 | C8 | C13 | 119.1° | 119.3° |
| C8 | C9 | H21 | 119.7° | 120.2° |
| C10 | C11 | C12 | 120.6° | 121.0° |
| C11 | C10 | H3 | 119.7° | 119.4° |
| C10 | C11 | H20 | 119.7° | 119.5° |
| C8 | C7 | N3 | 124.2° | 120.2° |
| C7 | C8 | C13 | 117.7° | 118.7° |
| C8 | C7 | H2 | 117.9° | 119.9° |
| C7 | N3 | C6 | 117.5° | 122.8° |
| N3 | C7 | H2 | 117.9° | 119.9° |
| C8 | C13 | C12 | 118.0° | 119.6° |
| C8 | C13 | C5 | 118.1° | 118.3° |
| C11 | C12 | C13 | 121.0° | 119.5° |
| C11 | C12 | H19 | 119.5° | 120.2° |
| C12 | C11 | H20 | 119.7° | 119.5° |
| N3 | C6 | C5 | 125.2° | 121.6° |
| N3 | C6 | H1 | 117.4° | 119.2° |
| C12 | C13 | C5 | 123.9° | 122.2° |
| C13 | C12 | H19 | 119.5° | 120.2° |
| C13 | C5 | C6 | 117.3° | 118.4° |
| C13 | C5 | N2 | 118.7° | 120.8° |
| C6 | C5 | N2 | 123.7° | 120.8° |
| C5 | C6 | H1 | 117.4° | 119.2° |
| C5 | N2 | C4 | 127.6° | 120.0° |
| C5 | N2 | H18 | 116.2° | 120.0° |
| N2 | C4 | C3 | 114.6° | 120.0° |
| N2 | C4 | O2 | 123.3° | 120.0° |
| C4 | N2 | H18 | 116.2° | 120.0° |
| O | S | N1 | 107.4° | 106.4° |
| O | S | O1 | 119.4° | 123.2° |
| O | S | N | 112.4° | 106.4° |
| C3 | C4 | O2 | 122.1° | 120.0° |
| C4 | C3 | C2 | 111.1° | 109.1° |
| C4 | C3 | C14 | 109.1° | 109.2° |
| C4 | C3 | H15 | 108.5° | 109.2° |
| C3 | C2 | N1 | 112.5° | 108.2° |
| C2 | C3 | C14 | 110.8° | 110.9° |
| C2 | C3 | H15 | 108.5° | 109.2° |
| C3 | C2 | H16 | 108.7° | 109.8° |
| C3 | C2 | H17 | 108.7° | 109.8° |
| C2 | N1 | S | 123.2° | 121.3° |
| C2 | N1 | C20 | 114.8° | 117.3° |
| N1 | C2 | H16 | 108.7° | 109.5° |
| N1 | C2 | H17 | 108.7° | 109.7° |
| C3 | C14 | C15 | 120.1° | 117.6° |
| C3 | C14 | C19 | 120.5° | 122.9° |
| C14 | C3 | H15 | 108.7° | 109.2° |
| N1 | S | O1 | 106.5° | 106.4° |
| N1 | S | N | 104.2° | 107.2° |
| S | N1 | C20 | 121.7° | 121.3° |
| O1 | S | N | 105.8° | 106.4° |
| S | N | C1 | 121.3° | 120.0° |
| S | N | H9 | 106.5° | 120.0° |
| N1 | C20 | C19 | 112.1° | 109.7° |
| N1 | C20 | H6 | 108.8° | 109.4° |
| N1 | C20 | H7 | 108.8° | 109.4° |
| C | C1 | N | 111.4° | 109.5° |
| C | C1 | H10 | 109.0° | 109.5° |
| C | C1 | H11 | 109.0° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | N | H9 | 106.4° | 120.0° |
| N | C1 | H10 | 109.0° | 109.5° |
| N | C1 | H11 | 109.0° | 109.5° |
| C15 | C14 | C19 | 119.3° | 119.5° |
| C14 | C15 | C16 | 119.6° | 120.6° |
| C14 | C15 | H4 | 120.2° | 119.7° |
| C14 | C19 | C20 | 123.1° | 122.3° |
| C14 | C19 | C18 | 119.2° | 119.9° |
| C15 | C16 | CL | 119.2° | 120.1° |
| C15 | C16 | C17 | 121.6° | 119.8° |
| C16 | C15 | H4 | 120.2° | 119.7° |
| C20 | C19 | C18 | 117.6° | 117.8° |
| C19 | C20 | H6 | 108.8° | 109.4° |
| C19 | C20 | H7 | 108.8° | 109.5° |
| C19 | C18 | C17 | 121.1° | 120.5° |
| C19 | C18 | H8 | 119.4° | 119.8° |
| CL | C16 | C17 | 119.1° | 120.1° |
| C16 | C17 | C18 | 119.0° | 119.7° |
| C16 | C17 | H5 | 120.5° | 120.1° |
| C18 | C17 | H5 | 120.5° | 120.2° |
| C17 | C18 | H8 | 119.4° | 119.7° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H21 | 180.0° | 179.9° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.8° | 0.0° |
| C9 | C10 | C11 | C12 | 1.2° | 0.0° |
| C9 | C10 | C11 | H20 | 178.8° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.1° |
| C9 | C8 | C7 | C13 | 179.2° | 180.0° |
| C9 | C8 | C7 | N3 | 178.5° | 180.0° |
| C9 | C8 | C13 | C12 | 1.6° | 0.0° |
| C9 | C8 | C13 | C5 | 177.4° | 180.0° |
| C9 | C8 | C7 | H2 | 1.5° | 0.1° |
| C8 | C9 | C10 | H3 | 179.4° | 179.9° |
| C10 | C11 | C12 | H20 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H19 | 179.7° | 180.0° |
| C11 | C10 | C9 | H21 | 179.4° | 180.0° |
| C8 | C7 | N3 | H2 | 180.0° | 179.9° |
| C8 | C7 | N3 | C6 | 0.5° | 0.0° |
| C7 | C8 | C13 | C12 | 179.2° | 180.0° |
| C7 | C8 | C13 | C5 | 1.8° | 0.1° |
| C7 | C8 | C9 | H21 | 0.0° | 0.0° |
| N3 | C7 | C8 | C13 | 0.7° | 0.1° |
| C7 | N3 | C6 | C5 | 0.4° | 0.0° |
| C7 | N3 | C6 | H1 | 179.6° | 180.0° |
| C8 | C13 | C12 | C11 | 1.1° | 0.0° |
| C8 | C13 | C12 | C5 | 179.0° | 180.0° |
| C8 | C13 | C5 | C6 | 1.8° | 0.0° |
| C8 | C13 | C5 | N2 | 172.9° | 180.0° |
| C13 | C8 | C7 | H2 | 179.3° | 180.0° |
| C8 | C13 | C12 | H19 | 178.9° | 180.0° |
| C13 | C8 | C9 | H21 | 179.2° | 180.0° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C5 | 177.9° | 180.0° |
| C12 | C11 | C10 | H3 | 178.8° | 180.0° |
| N3 | C6 | C5 | C13 | 0.8° | 0.1° |
| N3 | C6 | C5 | H1 | 180.0° | 179.9° |
| N3 | C6 | C5 | N2 | 173.6° | 180.0° |
| C6 | N3 | C7 | H2 | 179.6° | 179.9° |
| C12 | C13 | C5 | C6 | 179.2° | 180.0° |
| C12 | C13 | C5 | N2 | 6.1° | 0.0° |
| C13 | C12 | C11 | H20 | 179.7° | 180.0° |
| C13 | C5 | C6 | N2 | 174.4° | 180.0° |
| C13 | C5 | N2 | C4 | 99.6° | 153.2° |
| C13 | C5 | C6 | H1 | 179.2° | 180.0° |
| C13 | C5 | N2 | H18 | 80.4° | 26.8° |
| C5 | C13 | C12 | H19 | 2.1° | 0.0° |
| C6 | C5 | N2 | C4 | 74.8° | 26.8° |
| C6 | C5 | N2 | H18 | 105.2° | 153.2° |
| C5 | N2 | C4 | H18 | 180.0° | 180.0° |
| C5 | N2 | C4 | C3 | 178.9° | 176.4° |
| C5 | N2 | C4 | O2 | 0.1° | 3.6° |
| N2 | C5 | C6 | H1 | 6.4° | 0.1° |
| N2 | C4 | C3 | O2 | 179.0° | 180.0° |
| N2 | C4 | C3 | C2 | 78.0° | 160.4° |
| N2 | C4 | C3 | C14 | 159.5° | 78.3° |
| N2 | C4 | C3 | H15 | 41.3° | 41.1° |
| O | S | N1 | C2 | 2.0° | 142.0° |
| O | S | N1 | O1 | 129.0° | 132.9° |
| O | S | N1 | N | 119.4° | 113.5° |
| O | S | O1 | N | 128.0° | 122.9° |
| O | S | N1 | C20 | 175.3° | 37.7° |
| O | S | N | C1 | 14.2° | 46.7° |
| O | S | N | H9 | 107.4° | 133.4° |
| C4 | C3 | C2 | C14 | 121.5° | 120.3° |
| C4 | C3 | C2 | H15 | 119.2° | 119.3° |
| C4 | C3 | C2 | N1 | 74.4° | 73.0° |
| C4 | C3 | C14 | H15 | 118.1° | 119.3° |
| C4 | C3 | C14 | C15 | 77.4° | 79.1° |
| C4 | C3 | C14 | C19 | 99.7° | 100.2° |
| C4 | C3 | C2 | H16 | 46.1° | 167.5° |
| C4 | C3 | C2 | H17 | 165.2° | 46.7° |
| C3 | C4 | N2 | H18 | 1.1° | 3.6° |
| O2 | C4 | C3 | C2 | 101.0° | 19.6° |
| O2 | C4 | C3 | C14 | 21.5° | 101.8° |
| O2 | C4 | C3 | H15 | 139.7° | 138.9° |
| O2 | C4 | N2 | H18 | 179.9° | 176.4° |
| C3 | C2 | N1 | H16 | 120.4° | 119.6° |
| C3 | C2 | N1 | H17 | 120.4° | 119.8° |
| C2 | C3 | C14 | H15 | 119.2° | 120.4° |
| C3 | C2 | N1 | S | 126.5° | 115.7° |
| C3 | C2 | N1 | C20 | 59.8° | 63.9° |
| C2 | C3 | C14 | C15 | 160.0° | 160.6° |
| C2 | C3 | C14 | C19 | 22.9° | 20.0° |
| C3 | C2 | H16 | H17 | 118.6° | 120.8° |
| N1 | C2 | C3 | C14 | 47.2° | 47.3° |
| C2 | N1 | S | C20 | 173.3° | 179.7° |
| C2 | N1 | S | O1 | 127.0° | 9.0° |
| C2 | N1 | S | N | 121.4° | 104.5° |
| C2 | N1 | C20 | C19 | 42.2° | 44.1° |
| C2 | N1 | C20 | H6 | 162.6° | 164.2° |
| C2 | N1 | C20 | H7 | 78.2° | 75.9° |
| N1 | C2 | C3 | H15 | 166.4° | 167.7° |
| N1 | C2 | H16 | H17 | 118.6° | 120.5° |
| C3 | C14 | C15 | C19 | 177.1° | 179.3° |
| C3 | C14 | C15 | C16 | 174.9° | 178.9° |
| C3 | C14 | C19 | C20 | 8.6° | 1.5° |
| C3 | C14 | C19 | C18 | 174.0° | 178.6° |
| C3 | C14 | C15 | H4 | 5.1° | 1.2° |
| C14 | C3 | C2 | H16 | 167.6° | 72.2° |
| C14 | C3 | C2 | H17 | 73.3° | 167.0° |
| N1 | S | O1 | N | 110.4° | 114.1° |
| N1 | S | N | C1 | 101.7° | 66.9° |
| S | N1 | C20 | C19 | 143.9° | 135.5° |
| S | N1 | C20 | H6 | 23.5° | 15.5° |
| S | N1 | C20 | H7 | 95.7° | 104.4° |
| N1 | S | N | H9 | 136.7° | 113.0° |
| S | N1 | C2 | H16 | 6.0° | 124.6° |
| S | N1 | C2 | H17 | 113.1° | 4.1° |
| O1 | S | N1 | C20 | 46.3° | 170.6° |
| O1 | S | N | C1 | 146.2° | 179.6° |
| O1 | S | N | H9 | 24.6° | 0.5° |
| N | S | N1 | C20 | 65.3° | 75.8° |
| S | N | C1 | C | 112.5° | 161.1° |
| S | N | C1 | H9 | 121.6° | 179.9° |
| S | N | C1 | H10 | 7.7° | 78.8° |
| S | N | C1 | H11 | 127.2° | 41.2° |
| N1 | C20 | C19 | C14 | 17.0° | 11.6° |
| N1 | C20 | C19 | H6 | 120.4° | 120.1° |
| N1 | C20 | C19 | H7 | 120.4° | 120.1° |
| N1 | C20 | C19 | C18 | 165.6° | 168.5° |
| N1 | C20 | H6 | H7 | 118.8° | 119.9° |
| C20 | N1 | C2 | H16 | 179.8° | 55.7° |
| C20 | N1 | C2 | H17 | 60.6° | 176.3° |
| C | C1 | N | H10 | 120.3° | 120.0° |
| C | C1 | N | H11 | 120.3° | 120.0° |
| C | C1 | N | H9 | 9.1° | 18.9° |
| C | C1 | H10 | H11 | 119.1° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 119.9° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| N | C1 | H10 | H11 | 119.1° | 120.0° |
| N | C1 | C | H12 | 180.0° | 175.2° |
| N | C1 | C | H13 | 60.0° | 55.2° |
| N | C1 | C | H14 | 60.0° | 64.9° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C19 | C20 | 174.3° | 179.2° |
| C15 | C14 | C19 | C18 | 3.1° | 0.7° |
| C14 | C15 | C16 | CL | 177.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C3 | H15 | 40.8° | 40.2° |
| C19 | C14 | C15 | C16 | 2.3° | 0.5° |
| C14 | C19 | C20 | C18 | 177.4° | 179.9° |
| C14 | C19 | C18 | C17 | 1.2° | 0.4° |
| C19 | C14 | C15 | H4 | 177.7° | 179.5° |
| C14 | C19 | C20 | H6 | 137.4° | 131.6° |
| C14 | C19 | C20 | H7 | 103.4° | 108.5° |
| C14 | C19 | C18 | H8 | 178.8° | 179.6° |
| C19 | C14 | C3 | H15 | 142.1° | 140.5° |
| C15 | C16 | CL | C17 | 178.3° | 180.0° |
| C15 | C16 | C17 | C18 | 2.4° | 0.3° |
| C15 | C16 | C17 | H5 | 177.6° | 179.8° |
| C20 | C19 | C18 | C17 | 176.3° | 179.5° |
| C19 | C20 | H6 | H7 | 118.8° | 119.9° |
| C20 | C19 | C18 | H8 | 3.7° | 0.5° |
| C19 | C18 | C17 | C16 | 1.5° | 0.1° |
| C19 | C18 | C17 | H8 | 180.0° | 179.9° |
| C19 | C18 | C17 | H5 | 178.5° | 180.0° |
| C18 | C19 | C20 | H6 | 45.2° | 48.5° |
| C18 | C19 | C20 | H7 | 74.1° | 71.4° |
| CL | C16 | C17 | C18 | 175.8° | 179.7° |
| CL | C16 | C15 | H4 | 2.3° | 0.1° |
| CL | C16 | C17 | H5 | 4.2° | 0.2° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | H4 | 179.5° | 179.9° |
| C16 | C17 | C18 | H8 | 178.5° | 180.0° |
| H3 | C10 | C11 | H20 | 1.2° | 0.1° |
| H3 | C10 | C9 | H21 | 0.6° | 0.0° |
| H5 | C17 | C18 | H8 | 1.5° | 0.0° |
| H9 | N | C1 | H10 | 129.4° | 101.1° |
| H9 | N | C1 | H11 | 111.2° | 138.9° |
| H10 | C1 | C | H12 | 59.7° | 64.7° |
| H10 | C1 | C | H13 | 60.3° | 175.2° |
| H10 | C1 | C | H14 | 179.7° | 55.2° |
| H11 | C1 | C | H12 | 59.7° | 55.2° |
| H11 | C1 | C | H13 | 179.7° | 64.8° |
| H11 | C1 | C | H14 | 60.3° | 175.2° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C3 | C2 | H16 | 73.1° | 48.2° |
| H15 | C3 | C2 | H17 | 46.0° | 72.6° |
| H19 | C12 | C11 | H20 | 0.4° | 0.0° |
