P77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C4 | sing | 1.76Å | 1.67Å | |
| S | C7 | sing | 1.76Å | 1.68Å | |
| C1 | CL | sing | 1.74Å | 1.79Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.43Å | |
| C12 | N1 | sing | 1.39Å | 1.42Å | |
| N1 | C13 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C19 | sing | 1.47Å | 1.47Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | N3 | sing | 1.47Å | 1.47Å | |
| C17 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C20 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.48Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S | C7 | 100.8° | 103.4° |
| S | C4 | C3 | 117.9° | 119.3° |
| S | C4 | C5 | 120.7° | 120.7° |
| S | C7 | C8 | 119.7° | 119.4° |
| S | C7 | C12 | 119.6° | 120.7° |
| CL | C1 | C2 | 115.2° | 119.9° |
| CL | C1 | C6 | 122.3° | 120.0° |
| C2 | C1 | C6 | 122.5° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C1 | C6 | C5 | 119.8° | 120.4° |
| C1 | C6 | H6 | 120.1° | 119.8° |
| C5 | N1 | C12 | 113.1° | 124.5° |
| C5 | N1 | C13 | 111.2° | 117.8° |
| N1 | C5 | C4 | 120.6° | 121.9° |
| N1 | C5 | C6 | 122.7° | 118.8° |
| C12 | N1 | C13 | 109.3° | 117.8° |
| N1 | C12 | C7 | 122.0° | 121.9° |
| N1 | C12 | C11 | 120.5° | 118.8° |
| N1 | C13 | C14 | 109.8° | 109.4° |
| N1 | C13 | H13 | 109.4° | 109.5° |
| N1 | C13 | H13A | 109.4° | 109.5° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.2° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C19 | N2 | C15 | 109.5° | 111.0° |
| C19 | N2 | C16 | 109.6° | 110.9° |
| N2 | C19 | C18 | 109.9° | 109.4° |
| N2 | C19 | H19 | 109.4° | 109.4° |
| N2 | C19 | H19A | 109.4° | 109.5° |
| C15 | N2 | C16 | 111.1° | 111.0° |
| N2 | C15 | C14 | 111.7° | 109.5° |
| N2 | C15 | H15 | 108.7° | 109.6° |
| N2 | C15 | H15A | 108.7° | 109.5° |
| N2 | C16 | C17 | 110.8° | 109.4° |
| N2 | C16 | H16 | 109.0° | 109.5° |
| N2 | C16 | H16A | 109.0° | 109.5° |
| C4 | C3 | H3 | 120.2° | 119.9° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C18 | N3 | C17 | 108.3° | 110.9° |
| C18 | N3 | C20 | 110.1° | 111.0° |
| N3 | C18 | C19 | 108.9° | 109.4° |
| N3 | C18 | H18 | 109.6° | 109.5° |
| N3 | C18 | H18A | 109.6° | 109.5° |
| C17 | N3 | C20 | 110.6° | 111.0° |
| N3 | C17 | C16 | 107.6° | 109.3° |
| N3 | C17 | H17 | 110.1° | 109.5° |
| N3 | C17 | H17A | 110.1° | 109.5° |
| N3 | C20 | H20 | 109.5° | 109.5° |
| N3 | C20 | H20A | 109.5° | 109.5° |
| N3 | C20 | H20B | 109.4° | 109.5° |
| C4 | C5 | C6 | 116.7° | 119.4° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C8 | C7 | C12 | 120.8° | 120.0° |
| C7 | C8 | C9 | 119.5° | 120.2° |
| C7 | C8 | H8 | 120.2° | 119.9° |
| C7 | C12 | C11 | 117.4° | 119.3° |
| C9 | C8 | H8 | 120.2° | 119.9° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 121.8° | 120.1° |
| C9 | C10 | H10 | 119.1° | 119.9° |
| C11 | C10 | H10 | 119.1° | 119.9° |
| C10 | C11 | C12 | 120.4° | 120.4° |
| C10 | C11 | H11 | 119.8° | 119.8° |
| C12 | C11 | H11 | 119.8° | 119.8° |
| C14 | C13 | H13 | 109.3° | 109.5° |
| C14 | C13 | H13A | 109.3° | 109.5° |
| C13 | C14 | C15 | 113.5° | 109.5° |
| C13 | C14 | H14 | 108.1° | 109.5° |
| C13 | C14 | H14A | 108.2° | 109.5° |
| H13 | C13 | H13A | 109.6° | 109.4° |
| C15 | C14 | H14 | 108.1° | 109.4° |
| C15 | C14 | H14A | 108.1° | 109.5° |
| C14 | C15 | H15 | 108.7° | 109.4° |
| C14 | C15 | H15A | 108.7° | 109.4° |
| H14 | C14 | H14A | 110.8° | 109.5° |
| H15 | C15 | H15A | 110.2° | 109.5° |
| C17 | C16 | H16 | 109.0° | 109.5° |
| C17 | C16 | H16A | 109.0° | 109.5° |
| C16 | C17 | H17 | 110.1° | 109.5° |
| C16 | C17 | H17A | 110.1° | 109.5° |
| H16 | C16 | H16A | 110.0° | 109.5° |
| H17 | C17 | H17A | 108.8° | 109.5° |
| C19 | C18 | H18 | 109.7° | 109.5° |
| C19 | C18 | H18A | 109.6° | 109.5° |
| C18 | C19 | H19 | 109.3° | 109.5° |
| C18 | C19 | H19A | 109.3° | 109.5° |
| H18 | C18 | H18A | 109.3° | 109.5° |
| H19 | C19 | H19A | 109.6° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C4 | C5 | N1 | 1.0° | 0.2° |
| S | C4 | C3 | C2 | 179.6° | 179.9° |
| S | C4 | C3 | C5 | 179.5° | 179.9° |
| S | C4 | C3 | H3 | 0.4° | 0.1° |
| S | C4 | C5 | C6 | 179.6° | 179.8° |
| C4 | S | C7 | C8 | 146.4° | 162.2° |
| C4 | S | C7 | C12 | 34.0° | 17.8° |
| S | C7 | C12 | N1 | 1.0° | 0.2° |
| C7 | S | C4 | C3 | 146.3° | 162.3° |
| C7 | S | C4 | C5 | 33.2° | 17.8° |
| S | C7 | C8 | C12 | 179.6° | 180.0° |
| S | C7 | C8 | C9 | 179.3° | 180.0° |
| S | C7 | C8 | H8 | 0.7° | 0.0° |
| S | C7 | C12 | C11 | 179.2° | 179.9° |
| CL | C1 | C2 | C6 | 179.6° | 180.0° |
| CL | C1 | C2 | C3 | 179.6° | 179.8° |
| CL | C1 | C2 | H2 | 0.4° | 0.2° |
| CL | C1 | C6 | C5 | 179.5° | 180.0° |
| CL | C1 | C6 | H6 | 0.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C6 | C5 | N1 | 179.4° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C5 | N1 | C12 | C13 | 124.4° | 179.9° |
| N1 | C5 | C4 | C3 | 179.5° | 179.7° |
| N1 | C5 | C4 | C6 | 179.4° | 180.0° |
| N1 | C5 | C6 | H6 | 0.6° | 0.2° |
| C5 | N1 | C12 | C7 | 39.3° | 24.4° |
| C5 | N1 | C12 | C11 | 140.5° | 155.6° |
| C5 | N1 | C13 | C14 | 105.3° | 90.1° |
| C5 | N1 | C13 | H13 | 134.7° | 149.9° |
| C5 | N1 | C13 | H13A | 14.7° | 30.0° |
| C12 | N1 | C5 | C4 | 40.2° | 24.5° |
| C12 | N1 | C5 | C6 | 140.5° | 155.5° |
| N1 | C12 | C7 | C8 | 179.4° | 179.8° |
| N1 | C12 | C7 | C11 | 179.8° | 179.9° |
| N1 | C12 | C11 | C10 | 179.7° | 179.8° |
| N1 | C12 | C11 | H11 | 0.3° | 0.1° |
| C12 | N1 | C13 | C14 | 129.2° | 90.0° |
| C12 | N1 | C13 | H13 | 9.2° | 30.0° |
| C12 | N1 | C13 | H13A | 110.8° | 150.0° |
| C13 | N1 | C5 | C4 | 83.2° | 155.5° |
| C13 | N1 | C5 | C6 | 96.1° | 24.5° |
| C13 | N1 | C12 | C7 | 85.1° | 155.5° |
| C13 | N1 | C12 | C11 | 95.1° | 24.4° |
| N1 | C13 | C14 | H13 | 120.0° | 120.0° |
| N1 | C13 | C14 | H13A | 120.0° | 120.0° |
| N1 | C13 | H13 | H13A | 119.9° | 120.0° |
| N1 | C13 | C14 | C15 | 179.6° | 180.0° |
| N1 | C13 | C14 | H14 | 59.7° | 60.0° |
| N1 | C13 | C14 | H14A | 60.4° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C19 | N2 | C15 | C16 | 121.3° | 123.8° |
| N2 | C19 | C18 | N3 | 4.9° | 58.4° |
| C19 | N2 | C15 | C14 | 100.3° | 170.0° |
| C19 | N2 | C15 | H15 | 19.7° | 50.0° |
| C19 | N2 | C15 | H15A | 139.7° | 70.1° |
| C19 | N2 | C16 | C17 | 52.2° | 59.3° |
| C19 | N2 | C16 | H16 | 67.8° | 179.2° |
| C19 | N2 | C16 | H16A | 172.2° | 60.7° |
| N2 | C19 | C18 | H19 | 120.0° | 119.9° |
| N2 | C19 | C18 | H19A | 120.0° | 119.9° |
| N2 | C19 | C18 | H18 | 124.9° | 61.6° |
| N2 | C19 | C18 | H18A | 115.1° | 178.4° |
| N2 | C19 | H19 | H19A | 119.8° | 120.0° |
| N2 | C15 | C14 | C13 | 11.0° | 180.0° |
| N2 | C15 | C14 | H15 | 120.0° | 120.1° |
| N2 | C15 | C14 | H15A | 120.0° | 120.0° |
| N2 | C15 | C14 | H14 | 108.9° | 60.0° |
| N2 | C15 | C14 | H14A | 131.0° | 59.9° |
| N2 | C15 | H15 | H15A | 119.1° | 120.1° |
| C15 | N2 | C16 | C17 | 69.0° | 176.8° |
| C15 | N2 | C16 | H16 | 171.0° | 56.8° |
| C15 | N2 | C16 | H16A | 51.0° | 63.2° |
| C15 | N2 | C19 | C18 | 61.3° | 176.8° |
| C15 | N2 | C19 | H19 | 58.7° | 63.3° |
| C15 | N2 | C19 | H19A | 178.7° | 56.8° |
| N2 | C16 | C17 | N3 | 10.7° | 58.4° |
| C16 | N2 | C15 | C14 | 138.4° | 66.1° |
| C16 | N2 | C15 | H15 | 101.6° | 173.8° |
| C16 | N2 | C15 | H15A | 18.4° | 53.8° |
| N2 | C16 | C17 | H16 | 120.0° | 119.9° |
| N2 | C16 | C17 | H16A | 120.0° | 119.9° |
| N2 | C16 | H16 | H16A | 119.4° | 120.0° |
| N2 | C16 | C17 | H17 | 130.7° | 178.3° |
| N2 | C16 | C17 | H17A | 109.3° | 61.6° |
| C16 | N2 | C19 | C18 | 60.8° | 59.3° |
| C16 | N2 | C19 | H19 | 179.1° | 60.7° |
| C16 | N2 | C19 | H19A | 59.2° | 179.3° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| C18 | N3 | C17 | C20 | 120.6° | 123.8° |
| C18 | N3 | C17 | C16 | 67.8° | 59.3° |
| C18 | N3 | C17 | H17 | 172.1° | 179.3° |
| C18 | N3 | C17 | H17A | 52.1° | 60.6° |
| N3 | C18 | C19 | H18 | 120.0° | 120.0° |
| N3 | C18 | C19 | H18A | 120.0° | 120.0° |
| N3 | C18 | H18 | H18A | 120.2° | 120.1° |
| N3 | C18 | C19 | H19 | 124.9° | 61.5° |
| N3 | C18 | C19 | H19A | 115.1° | 178.4° |
| C18 | N3 | C20 | H20 | 180.0° | 176.2° |
| C18 | N3 | C20 | H20A | 60.0° | 56.2° |
| C18 | N3 | C20 | H20B | 60.0° | 63.8° |
| N3 | C17 | C16 | H17 | 120.0° | 120.0° |
| N3 | C17 | C16 | H17A | 120.0° | 119.9° |
| N3 | C17 | C16 | H16 | 130.7° | 178.3° |
| N3 | C17 | C16 | H16A | 109.3° | 61.6° |
| N3 | C17 | H17 | H17A | 120.8° | 120.0° |
| C17 | N3 | C18 | C19 | 59.2° | 59.4° |
| C17 | N3 | C18 | H18 | 60.8° | 60.6° |
| C17 | N3 | C18 | H18A | 179.2° | 179.3° |
| C17 | N3 | C20 | H20 | 60.4° | 60.0° |
| C17 | N3 | C20 | H20A | 179.5° | 180.0° |
| C17 | N3 | C20 | H20B | 59.5° | 60.0° |
| C20 | N3 | C17 | C16 | 171.5° | 176.8° |
| C20 | N3 | C17 | H17 | 51.5° | 56.8° |
| C20 | N3 | C17 | H17A | 68.5° | 63.2° |
| C20 | N3 | C18 | C19 | 179.8° | 176.8° |
| C20 | N3 | C18 | H18 | 60.2° | 63.2° |
| C20 | N3 | C18 | H18A | 59.8° | 56.8° |
| N3 | C20 | H20 | H20A | 120.0° | 120.0° |
| N3 | C20 | H20 | H20B | 120.0° | 120.0° |
| N3 | C20 | H20A | H20B | 120.0° | 120.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.1° |
| C12 | C7 | C8 | C9 | 0.3° | 0.0° |
| C12 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.1° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 179.9° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| H9 | C9 | C10 | C11 | 179.6° | 179.9° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| H10 | C10 | C11 | C12 | 179.7° | 179.9° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| C14 | C13 | H13 | H13A | 119.8° | 120.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14A | 118.4° | 120.0° |
| C13 | C14 | C15 | H15 | 109.0° | 59.9° |
| C13 | C14 | C15 | H15A | 131.0° | 60.0° |
| H13 | C13 | C14 | C15 | 60.3° | 60.0° |
| H13 | C13 | C14 | H14 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14A | 59.7° | 60.0° |
| H13A | C13 | C14 | C15 | 59.6° | 59.9° |
| H13A | C13 | C14 | H14 | 60.3° | 60.0° |
| H13A | C13 | C14 | H14A | 179.6° | 180.0° |
| C15 | C14 | H14 | H14A | 118.3° | 120.0° |
| C14 | C15 | H15 | H15A | 119.1° | 119.9° |
| H14 | C14 | C15 | H15 | 131.1° | 60.1° |
| H14 | C14 | C15 | H15A | 11.1° | 180.0° |
| H14A | C14 | C15 | H15 | 11.0° | 179.9° |
| H14A | C14 | C15 | H15A | 109.0° | 60.0° |
| C17 | C16 | H16 | H16A | 119.4° | 120.1° |
| C16 | C17 | H17 | H17A | 120.7° | 120.1° |
| H16 | C16 | C17 | H17 | 109.3° | 61.7° |
| H16 | C16 | C17 | H17A | 10.7° | 58.4° |
| H16A | C16 | C17 | H17 | 10.7° | 58.4° |
| H16A | C16 | C17 | H17A | 130.7° | 178.5° |
| C19 | C18 | H18 | H18A | 120.2° | 120.0° |
| C18 | C19 | H19 | H19A | 119.8° | 120.1° |
| H18 | C18 | C19 | H19 | 115.1° | 178.5° |
| H18 | C18 | C19 | H19A | 4.8° | 58.3° |
| H18A | C18 | C19 | H19 | 4.9° | 58.4° |
| H18A | C18 | C19 | H19A | 124.9° | 61.7° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
