YII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N | sing | 1.46Å | 1.46Å | |
| N3 | C15 | sing | 1.40Å | 1.37Å | |
| O1 | S | doub | 1.42Å | 1.51Å | |
| C7 | S | sing | 1.81Å | 1.76Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| N | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| S | C6 | sing | 1.76Å | 1.80Å | |
| C9 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.41Å | 1.44Å | |
| C | N2 | sing | 1.35Å | 1.39Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | N1 | sing | 1.40Å | 1.36Å | |
| C3 | C2 | sing | 1.47Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C11 | sing | 1.41Å | 1.41Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C11 | doub | 1.30Å | 1.29Å | |
| C4 | H | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N | C9 | 124.2° | 124.8° |
| C10 | N | C1 | 127.5° | 124.9° |
| N | C10 | H6 | 109.5° | 109.5° |
| N | C10 | H8 | 109.5° | 109.5° |
| N | C10 | H7 | 109.5° | 109.5° |
| N3 | C15 | C14 | 120.5° | 120.0° |
| N3 | C15 | C16 | 120.6° | 120.1° |
| C15 | N3 | H14 | 109.5° | 120.0° |
| C15 | N3 | H13 | 109.5° | 120.0° |
| O1 | S | C7 | 105.3° | 109.5° |
| O1 | S | C6 | 103.4° | 103.0° |
| C7 | S | C6 | 96.3° | 103.0° |
| S | C7 | H3 | 109.5° | 109.5° |
| S | C7 | H4 | 109.5° | 109.5° |
| S | C7 | H2 | 109.5° | 109.5° |
| O | C | C1 | 126.2° | 120.3° |
| O | C | N2 | 120.1° | 120.3° |
| C9 | N | C1 | 108.3° | 110.3° |
| N | C9 | C8 | 129.8° | 132.5° |
| N | C9 | C3 | 108.7° | 108.2° |
| N | C1 | C | 129.1° | 132.9° |
| N | C1 | C2 | 109.3° | 108.7° |
| C9 | C8 | C6 | 118.0° | 120.0° |
| C8 | C9 | C3 | 121.4° | 119.3° |
| C9 | C8 | H5 | 121.0° | 120.0° |
| C8 | C6 | S | 120.0° | 119.7° |
| C8 | C6 | C5 | 121.7° | 120.6° |
| C6 | C8 | H5 | 121.0° | 120.0° |
| C14 | C15 | C16 | 119.0° | 119.9° |
| C15 | C14 | C13 | 121.6° | 119.9° |
| C15 | C14 | H12 | 119.2° | 120.1° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C15 | C16 | H15 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C14 | C13 | C18 | 118.3° | 120.1° |
| C13 | C14 | H12 | 119.2° | 120.0° |
| S | C6 | C5 | 118.2° | 119.7° |
| C9 | C3 | C2 | 106.8° | 106.4° |
| C9 | C3 | C4 | 118.8° | 119.9° |
| C1 | C | N2 | 113.7° | 119.4° |
| C | C1 | C2 | 121.6° | 118.5° |
| C | N2 | C12 | 119.6° | 119.5° |
| C | N2 | N1 | 125.8° | 120.9° |
| C1 | C2 | C3 | 106.9° | 106.5° |
| C1 | C2 | C11 | 116.0° | 119.7° |
| C6 | C5 | C4 | 119.5° | 120.3° |
| C6 | C5 | H1 | 120.2° | 119.8° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C16 | C17 | H16 | 119.8° | 119.9° |
| C17 | C16 | H15 | 120.1° | 120.1° |
| C12 | C13 | C18 | 121.0° | 120.0° |
| C13 | C12 | N2 | 112.6° | 109.5° |
| C13 | C12 | H11 | 108.7° | 109.5° |
| C13 | C12 | H10 | 108.7° | 109.5° |
| C13 | C18 | C17 | 120.8° | 120.1° |
| C13 | C18 | H17 | 119.6° | 120.0° |
| C12 | N2 | N1 | 114.5° | 119.6° |
| N2 | C12 | H11 | 108.6° | 109.4° |
| N2 | C12 | H10 | 108.7° | 109.5° |
| N2 | N1 | C11 | 117.4° | 121.3° |
| C2 | C3 | C4 | 134.4° | 133.7° |
| C3 | C2 | C11 | 137.1° | 133.8° |
| C3 | C4 | C5 | 120.5° | 119.8° |
| C3 | C4 | H | 119.7° | 120.1° |
| C2 | C11 | N1 | 125.4° | 120.3° |
| C2 | C11 | H9 | 117.3° | 119.9° |
| C5 | C4 | H | 119.8° | 120.1° |
| C4 | C5 | H1 | 120.2° | 119.9° |
| C17 | C18 | H17 | 119.6° | 119.9° |
| C18 | C17 | H16 | 119.8° | 120.0° |
| N1 | C11 | H9 | 117.3° | 119.8° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H2 | 109.5° | 109.4° |
| H4 | C7 | H2 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C10 | H7 | 109.5° | 109.5° |
| H11 | C12 | H10 | 109.5° | 109.5° |
| H14 | N3 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N | C9 | C1 | 179.2° | 179.8° |
| C10 | N | C9 | C8 | 3.6° | 0.0° |
| C10 | N | C9 | C3 | 178.0° | 179.7° |
| C10 | N | C1 | C | 4.0° | 0.1° |
| C10 | N | C1 | C2 | 178.3° | 179.9° |
| N | C10 | H6 | H8 | 120.0° | 120.0° |
| N | C10 | H6 | H7 | 120.0° | 120.0° |
| N | C10 | H8 | H7 | 120.0° | 120.0° |
| N3 | C15 | C14 | C16 | 178.3° | 179.5° |
| N3 | C15 | C14 | C13 | 178.6° | 180.0° |
| N3 | C15 | C16 | C17 | 177.0° | 179.7° |
| N3 | C15 | C16 | H15 | 3.0° | 0.2° |
| C15 | N3 | H14 | H13 | 120.0° | 180.0° |
| N3 | C15 | C14 | H12 | 1.4° | 0.6° |
| O1 | S | C7 | C6 | 105.8° | 109.1° |
| O1 | S | C6 | C8 | 41.4° | 24.1° |
| O1 | S | C6 | C5 | 139.9° | 156.1° |
| O1 | S | C7 | H3 | 0.0° | 70.9° |
| O1 | S | C7 | H4 | 120.0° | 169.1° |
| O1 | S | C7 | H2 | 120.0° | 49.0° |
| C7 | S | C6 | C8 | 66.0° | 89.8° |
| C7 | S | C6 | C5 | 112.7° | 90.0° |
| S | C7 | H3 | H4 | 120.0° | 120.0° |
| S | C7 | H3 | H2 | 120.0° | 120.0° |
| S | C7 | H4 | H2 | 120.0° | 120.0° |
| O | C | C1 | N | 4.4° | 0.0° |
| O | C | C1 | N2 | 179.8° | 180.0° |
| O | C | C1 | C2 | 178.2° | 179.9° |
| O | C | N2 | C12 | 7.1° | 0.0° |
| O | C | N2 | N1 | 177.2° | 180.0° |
| N | C9 | C8 | C3 | 178.3° | 179.7° |
| N | C9 | C8 | C6 | 179.1° | 179.8° |
| C9 | N | C1 | C | 176.9° | 179.9° |
| C9 | N | C1 | C2 | 0.8° | 0.1° |
| N | C9 | C3 | C2 | 1.1° | 0.2° |
| N | C9 | C3 | C4 | 179.8° | 180.0° |
| N | C9 | C8 | H5 | 0.9° | 0.3° |
| C9 | N | C10 | H6 | 180.0° | 90.0° |
| C9 | N | C10 | H8 | 60.0° | 150.0° |
| C9 | N | C10 | H7 | 60.0° | 30.0° |
| C1 | N | C9 | C8 | 177.3° | 179.8° |
| C1 | N | C9 | C3 | 1.2° | 0.1° |
| N | C1 | C | C2 | 177.4° | 179.9° |
| N | C1 | C | N2 | 175.8° | 180.0° |
| N | C1 | C2 | C3 | 0.1° | 0.2° |
| N | C1 | C2 | C11 | 178.0° | 180.0° |
| C1 | N | C10 | H6 | 1.0° | 89.8° |
| C1 | N | C10 | H8 | 121.0° | 30.2° |
| C1 | N | C10 | H7 | 119.0° | 150.2° |
| C9 | C8 | C6 | H5 | 180.0° | 179.5° |
| C9 | C8 | C6 | S | 178.7° | 179.7° |
| C9 | C8 | C6 | C5 | 0.1° | 0.5° |
| C8 | C9 | C3 | C2 | 177.5° | 180.0° |
| C8 | C9 | C3 | C4 | 1.2° | 0.3° |
| C8 | C6 | S | C5 | 178.7° | 179.8° |
| C6 | C8 | C9 | C3 | 0.8° | 0.5° |
| C8 | C6 | C5 | C4 | 0.5° | 0.2° |
| C8 | C6 | C5 | H1 | 179.5° | 179.7° |
| C15 | C14 | C13 | H12 | 180.0° | 179.4° |
| C14 | C15 | C16 | C17 | 1.3° | 0.2° |
| C15 | C14 | C13 | C12 | 173.6° | 179.7° |
| C15 | C14 | C13 | C18 | 1.8° | 0.6° |
| C14 | C15 | C16 | H15 | 178.7° | 179.7° |
| C14 | C15 | N3 | H14 | 180.0° | 0.0° |
| C14 | C15 | N3 | H13 | 60.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.5° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.4° | 0.0° |
| C15 | C16 | C17 | H16 | 178.6° | 180.0° |
| C16 | C15 | N3 | H14 | 1.7° | 179.5° |
| C16 | C15 | N3 | H13 | 121.8° | 0.5° |
| C16 | C15 | C14 | H12 | 179.7° | 179.9° |
| C14 | C13 | C12 | C18 | 175.3° | 179.7° |
| C14 | C13 | C12 | N2 | 93.3° | 90.3° |
| C14 | C13 | C18 | C17 | 1.7° | 0.3° |
| C14 | C13 | C12 | H11 | 146.2° | 149.7° |
| C14 | C13 | C12 | H10 | 27.1° | 29.7° |
| C14 | C13 | C18 | H17 | 178.3° | 179.7° |
| S | C6 | C5 | C4 | 179.2° | 180.0° |
| C6 | S | C7 | H3 | 105.8° | 180.0° |
| C6 | S | C7 | H4 | 134.2° | 60.0° |
| C6 | S | C7 | H2 | 14.2° | 60.0° |
| S | C6 | C5 | H1 | 0.8° | 0.1° |
| S | C6 | C8 | H5 | 1.3° | 0.2° |
| C9 | C3 | C2 | C1 | 0.6° | 0.2° |
| C9 | C3 | C2 | C4 | 178.4° | 179.7° |
| C9 | C3 | C2 | C11 | 176.6° | 180.0° |
| C9 | C3 | C4 | C5 | 0.7° | 0.0° |
| C9 | C3 | C4 | H | 179.3° | 180.0° |
| C3 | C9 | C8 | H5 | 179.2° | 180.0° |
| C1 | C | N2 | C12 | 173.1° | 180.0° |
| C1 | C | N2 | N1 | 2.6° | 0.1° |
| C | C1 | C2 | C3 | 177.8° | 179.8° |
| C | C1 | C2 | C11 | 0.1° | 0.1° |
| N2 | C | C1 | C2 | 1.7° | 0.1° |
| C | N2 | C12 | C13 | 80.3° | 90.0° |
| C | N2 | C12 | N1 | 176.2° | 180.0° |
| C | N2 | N1 | C11 | 1.6° | 0.1° |
| C | N2 | C12 | H11 | 159.3° | 150.0° |
| C | N2 | C12 | H10 | 40.2° | 30.0° |
| C1 | C2 | C3 | C11 | 177.3° | 179.8° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | C2 | C11 | N1 | 1.4° | 0.1° |
| C1 | C2 | C11 | H9 | 178.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | H | 179.9° | 179.9° |
| C5 | C6 | C8 | H5 | 179.9° | 180.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 179.9° | 180.0° |
| C13 | C12 | N2 | H11 | 120.5° | 120.0° |
| C13 | C12 | N2 | H10 | 120.4° | 120.0° |
| C13 | C12 | N2 | N1 | 95.9° | 90.0° |
| C12 | C13 | C18 | C17 | 173.7° | 180.0° |
| C13 | C12 | H11 | H10 | 118.6° | 120.1° |
| C12 | C13 | C18 | H17 | 6.3° | 0.0° |
| C12 | C13 | C14 | H12 | 6.4° | 0.3° |
| C18 | C13 | C12 | N2 | 82.0° | 90.0° |
| C13 | C18 | C17 | H17 | 180.0° | 179.9° |
| C18 | C13 | C12 | H11 | 38.5° | 30.0° |
| C18 | C13 | C12 | H10 | 157.5° | 150.0° |
| C13 | C18 | C17 | H16 | 179.9° | 180.0° |
| C18 | C13 | C14 | H12 | 178.2° | 180.0° |
| C12 | N2 | N1 | C11 | 174.4° | 180.0° |
| N2 | C12 | H11 | H10 | 118.5° | 120.0° |
| N2 | N1 | C11 | C2 | 0.7° | 0.1° |
| N2 | N1 | C11 | H9 | 179.3° | 180.0° |
| N1 | N2 | C12 | H11 | 24.5° | 30.0° |
| N1 | N2 | C12 | H10 | 143.6° | 150.0° |
| C2 | C3 | C4 | C5 | 177.6° | 179.7° |
| C3 | C2 | C11 | N1 | 175.7° | 179.7° |
| C2 | C3 | C4 | H | 2.4° | 0.4° |
| C3 | C2 | C11 | H9 | 4.3° | 0.2° |
| C4 | C3 | C2 | C11 | 1.8° | 0.3° |
| C3 | C4 | C5 | H | 180.0° | 179.9° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C2 | C11 | N1 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | H15 | 178.6° | 180.0° |
| H | C4 | C5 | H1 | 0.1° | 0.0° |
| H3 | C7 | H4 | H2 | 120.0° | 119.9° |
| H6 | C10 | H8 | H7 | 120.0° | 120.0° |
| H17 | C18 | C17 | H16 | 0.1° | 0.1° |
| H16 | C17 | C16 | H15 | 1.4° | 0.0° |
