P62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C14 | sing | 1.47Å | 1.46Å | |
| N3 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | sing | 1.47Å | 1.27Å | |
| C11 | C | sing | 1.51Å | 1.45Å | |
| N1 | C | sing | 1.36Å | 1.38Å | |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| S | C3 | doub | 1.71Å | 1.70Å | |
| C | C1 | doub | 1.35Å | 1.38Å | |
| C3 | N | sing | 1.33Å | 1.35Å | |
| C1 | C4 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.41Å | 1.46Å | |
| N | C2 | doub | 1.32Å | 1.30Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | O | sing | 1.35Å | 1.33Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N3 | C14 | 110.3° | 111.0° |
| C15 | N3 | C13 | 113.3° | 111.0° |
| N3 | C15 | H16 | 109.5° | 109.4° |
| N3 | C15 | H18 | 109.5° | 109.4° |
| N3 | C15 | H17 | 109.5° | 109.5° |
| C14 | N3 | C13 | 112.7° | 111.0° |
| N3 | C14 | H13 | 109.5° | 109.5° |
| N3 | C14 | H14 | 109.5° | 109.5° |
| N3 | C14 | H15 | 109.5° | 109.5° |
| N3 | C13 | C12 | 113.9° | 109.5° |
| N3 | C13 | H12 | 108.4° | 109.4° |
| N3 | C13 | H11 | 108.4° | 109.5° |
| C13 | C12 | N2 | 111.0° | 109.5° |
| C13 | C12 | H9 | 109.1° | 109.5° |
| C13 | C12 | H10 | 109.1° | 109.5° |
| C12 | C13 | H12 | 108.3° | 109.4° |
| C12 | C13 | H11 | 108.4° | 109.5° |
| C12 | N2 | C11 | 117.7° | 111.0° |
| N2 | C12 | H9 | 109.1° | 109.5° |
| N2 | C12 | H10 | 109.1° | 109.5° |
| C12 | N2 | H20 | 107.4° | 111.0° |
| N2 | C11 | C | 123.2° | 109.5° |
| N2 | C11 | H8 | 105.9° | 109.4° |
| N2 | C11 | H19 | 106.0° | 109.5° |
| C11 | N2 | H20 | 107.4° | 111.0° |
| C11 | C | N1 | 113.0° | 120.4° |
| C11 | C | C1 | 126.4° | 120.4° |
| C | C11 | H8 | 106.0° | 109.5° |
| C | C11 | H19 | 105.9° | 109.5° |
| C | N1 | C3 | 121.5° | 120.3° |
| N1 | C | C1 | 120.2° | 119.3° |
| C | N1 | H | 119.2° | 119.9° |
| N1 | C3 | S | 117.7° | 119.4° |
| N1 | C3 | N | 120.5° | 121.1° |
| C3 | N1 | H | 119.3° | 119.8° |
| S | C3 | N | 121.7° | 119.5° |
| C | C1 | C4 | 121.3° | 120.5° |
| C | C1 | C2 | 113.8° | 119.0° |
| C3 | N | C2 | 118.7° | 120.8° |
| C4 | C1 | C2 | 124.9° | 120.5° |
| C1 | C4 | C5 | 115.5° | 109.4° |
| C1 | C4 | H3 | 107.9° | 109.5° |
| C1 | C4 | H2 | 107.9° | 109.4° |
| C1 | C2 | N | 125.2° | 119.7° |
| C1 | C2 | O | 117.3° | 120.1° |
| N | C2 | O | 117.5° | 120.2° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C10 | 120.7° | 119.9° |
| C5 | C4 | H3 | 108.0° | 109.5° |
| C5 | C4 | H2 | 108.0° | 109.4° |
| C2 | O | H1 | 109.5° | 114.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C6 | C5 | C10 | 118.4° | 120.1° |
| C5 | C6 | H4 | 119.5° | 120.0° |
| C6 | C7 | C8 | 119.0° | 120.0° |
| C7 | C6 | H4 | 119.5° | 120.0° |
| C6 | C7 | H5 | 120.5° | 120.0° |
| C5 | C10 | C9 | 121.1° | 120.0° |
| C5 | C10 | H7 | 119.5° | 120.1° |
| C7 | C8 | C9 | 121.2° | 120.0° |
| C7 | C8 | CL | 119.4° | 120.0° |
| C8 | C7 | H5 | 120.5° | 120.0° |
| C10 | C9 | C8 | 119.1° | 120.0° |
| C9 | C10 | H7 | 119.4° | 120.0° |
| C10 | C9 | H6 | 120.5° | 120.0° |
| C9 | C8 | CL | 119.3° | 120.0° |
| C8 | C9 | H6 | 120.4° | 120.0° |
| H8 | C11 | H19 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H12 | C13 | H11 | 109.4° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H16 | C15 | H18 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C15 | H17 | 109.5° | 109.5° |
| H3 | C4 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N3 | C14 | C13 | 127.8° | 124.0° |
| C15 | N3 | C13 | C12 | 59.2° | 170.0° |
| C15 | N3 | C13 | H12 | 179.9° | 70.1° |
| C15 | N3 | C13 | H11 | 61.5° | 50.0° |
| C15 | N3 | C14 | H13 | 180.0° | 60.0° |
| C15 | N3 | C14 | H14 | 60.0° | 180.0° |
| C15 | N3 | C14 | H15 | 60.0° | 60.0° |
| N3 | C15 | H16 | H18 | 120.0° | 120.0° |
| N3 | C15 | H16 | H17 | 120.0° | 120.0° |
| N3 | C15 | H18 | H17 | 120.0° | 120.0° |
| C14 | N3 | C13 | C12 | 67.0° | 66.0° |
| C14 | N3 | C13 | H12 | 53.6° | 53.9° |
| C14 | N3 | C13 | H11 | 172.3° | 174.0° |
| N3 | C14 | H13 | H14 | 120.0° | 120.1° |
| N3 | C14 | H13 | H15 | 120.0° | 120.0° |
| N3 | C14 | H14 | H15 | 120.0° | 120.0° |
| C14 | N3 | C15 | H16 | 180.0° | 64.0° |
| C14 | N3 | C15 | H18 | 60.0° | 176.0° |
| C14 | N3 | C15 | H17 | 60.0° | 56.0° |
| N3 | C13 | C12 | H12 | 120.7° | 119.9° |
| N3 | C13 | C12 | H11 | 120.7° | 120.1° |
| N3 | C13 | C12 | N2 | 106.6° | 180.0° |
| N3 | C13 | C12 | H9 | 133.2° | 59.9° |
| N3 | C13 | C12 | H10 | 13.7° | 60.0° |
| N3 | C13 | H12 | H11 | 118.0° | 120.0° |
| C13 | N3 | C14 | H13 | 52.2° | 176.0° |
| C13 | N3 | C14 | H14 | 67.8° | 56.0° |
| C13 | N3 | C14 | H15 | 172.2° | 64.0° |
| C13 | N3 | C15 | H16 | 52.5° | 60.0° |
| C13 | N3 | C15 | H18 | 172.5° | 60.0° |
| C13 | N3 | C15 | H17 | 67.5° | 180.0° |
| C13 | C12 | N2 | H9 | 120.2° | 120.0° |
| C13 | C12 | N2 | H10 | 120.2° | 120.0° |
| C13 | C12 | N2 | C11 | 74.5° | 180.0° |
| C13 | C12 | H9 | H10 | 119.3° | 120.0° |
| C12 | C13 | H12 | H11 | 118.0° | 120.0° |
| C13 | C12 | N2 | H20 | 164.4° | 56.0° |
| C12 | N2 | C11 | H20 | 121.2° | 124.0° |
| C12 | N2 | C11 | C | 118.2° | 180.0° |
| C12 | N2 | C11 | H8 | 119.9° | 60.0° |
| C12 | N2 | C11 | H19 | 3.7° | 60.0° |
| N2 | C12 | H9 | H10 | 119.3° | 120.0° |
| N2 | C12 | C13 | H12 | 14.1° | 60.0° |
| N2 | C12 | C13 | H11 | 132.8° | 60.0° |
| N2 | C11 | C | H8 | 121.9° | 119.9° |
| N2 | C11 | C | H19 | 121.9° | 120.0° |
| N2 | C11 | C | N1 | 32.0° | 65.9° |
| N2 | C11 | C | C1 | 155.2° | 114.1° |
| N2 | C11 | H8 | H19 | 113.8° | 120.0° |
| C11 | N2 | C12 | H9 | 45.8° | 60.0° |
| C11 | N2 | C12 | H10 | 165.3° | 60.0° |
| C11 | C | N1 | C1 | 173.3° | 179.9° |
| C11 | C | N1 | C3 | 171.3° | 180.0° |
| C11 | C | C1 | C4 | 10.6° | 0.0° |
| C11 | C | C1 | C2 | 169.1° | 180.0° |
| C | C11 | H8 | H19 | 113.8° | 120.0° |
| C11 | C | N1 | H | 8.7° | 0.1° |
| C | C11 | N2 | H20 | 3.0° | 56.0° |
| C | N1 | C3 | H | 180.0° | 179.9° |
| C | N1 | C3 | S | 177.3° | 179.9° |
| C | N1 | C3 | N | 0.4° | 0.1° |
| N1 | C | C1 | C4 | 177.0° | 179.9° |
| N1 | C | C1 | C2 | 3.3° | 0.0° |
| N1 | C | C11 | H8 | 153.9° | 54.1° |
| N1 | C | C11 | H19 | 89.9° | 174.1° |
| N1 | C3 | S | N | 177.7° | 180.0° |
| C3 | N1 | C | C1 | 2.1° | 0.1° |
| N1 | C3 | N | C2 | 1.2° | 0.0° |
| S | C3 | N | C2 | 176.3° | 180.0° |
| S | C3 | N1 | H | 2.7° | 0.1° |
| C | C1 | C4 | C2 | 179.6° | 180.0° |
| C | C1 | C2 | N | 2.6° | 0.0° |
| C | C1 | C4 | C5 | 112.1° | 94.3° |
| C | C1 | C2 | O | 176.0° | 180.0° |
| C1 | C | C11 | H8 | 33.3° | 126.0° |
| C1 | C | C11 | H19 | 82.9° | 5.9° |
| C | C1 | C4 | H3 | 8.7° | 145.7° |
| C | C1 | C4 | H2 | 126.9° | 25.7° |
| C1 | C | N1 | H | 177.9° | 180.0° |
| C3 | N | C2 | C1 | 0.3° | 0.0° |
| C3 | N | C2 | O | 178.3° | 180.0° |
| N | C3 | N1 | H | 179.6° | 180.0° |
| C4 | C1 | C2 | N | 177.8° | 180.0° |
| C1 | C4 | C5 | H3 | 120.9° | 120.0° |
| C1 | C4 | C5 | H2 | 120.9° | 119.9° |
| C4 | C1 | C2 | O | 3.6° | 0.0° |
| C1 | C4 | C5 | C6 | 76.0° | 89.9° |
| C1 | C4 | C5 | C10 | 100.2° | 90.0° |
| C1 | C4 | H3 | H2 | 117.2° | 120.0° |
| C1 | C2 | N | O | 178.6° | 180.0° |
| C2 | C1 | C4 | C5 | 68.3° | 85.8° |
| C1 | C2 | O | H1 | 178.7° | 180.0° |
| C2 | C1 | C4 | H3 | 170.8° | 34.2° |
| C2 | C1 | C4 | H2 | 52.6° | 154.3° |
| N | C2 | O | H1 | 0.0° | 0.0° |
| C4 | C5 | C6 | C10 | 176.3° | 180.0° |
| C4 | C5 | C6 | C7 | 173.3° | 180.0° |
| C4 | C5 | C10 | C9 | 173.6° | 180.0° |
| C4 | C5 | C10 | H7 | 6.4° | 0.2° |
| C5 | C4 | H3 | H2 | 117.3° | 120.0° |
| C4 | C5 | C6 | H4 | 6.6° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C10 | C9 | 2.7° | 0.0° |
| C6 | C5 | C10 | H7 | 177.3° | 179.7° |
| C6 | C5 | C4 | H3 | 44.9° | 150.0° |
| C6 | C5 | C4 | H2 | 163.1° | 30.0° |
| C5 | C6 | C7 | H5 | 179.4° | 180.0° |
| C7 | C6 | C5 | C10 | 2.9° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.2° | 0.0° |
| C6 | C7 | C8 | CL | 175.7° | 180.0° |
| C5 | C10 | C9 | H7 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C5 | C4 | H3 | 138.9° | 30.0° |
| C10 | C5 | C4 | H2 | 20.7° | 150.0° |
| C10 | C5 | C6 | H4 | 177.1° | 180.0° |
| C5 | C10 | C9 | H6 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 2.4° | 0.0° |
| C7 | C8 | C9 | CL | 177.9° | 180.0° |
| C8 | C7 | C6 | H4 | 179.4° | 180.0° |
| C7 | C8 | C9 | H6 | 177.6° | 179.7° |
| C10 | C9 | C8 | H6 | 180.0° | 179.7° |
| C10 | C9 | C8 | CL | 175.5° | 180.0° |
| C8 | C9 | C10 | H7 | 179.9° | 179.7° |
| C9 | C8 | C7 | H5 | 177.8° | 180.0° |
| CL | C8 | C7 | H5 | 4.3° | 0.0° |
| CL | C8 | C9 | H6 | 4.6° | 0.3° |
| H7 | C10 | C9 | H6 | 0.0° | 0.0° |
| H8 | C11 | N2 | H20 | 118.9° | 63.9° |
| H19 | C11 | N2 | H20 | 124.9° | 176.0° |
| H9 | C12 | C13 | H12 | 106.1° | 60.0° |
| H9 | C12 | C13 | H11 | 12.5° | 180.0° |
| H9 | C12 | N2 | H20 | 75.4° | 176.0° |
| H10 | C12 | C13 | H12 | 134.3° | 179.9° |
| H10 | C12 | C13 | H11 | 107.0° | 60.1° |
| H10 | C12 | N2 | H20 | 44.1° | 64.0° |
| H13 | C14 | H14 | H15 | 119.9° | 120.0° |
| H16 | C15 | H18 | H17 | 120.0° | 120.1° |
| H4 | C6 | C7 | H5 | 0.5° | 0.0° |
