8PM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N14 | sing | 1.46Å | 1.48Å | |
| O24 | C16 | doub | 1.21Å | 1.22Å | |
| N14 | C15 | sing | 1.46Å | 1.48Å | |
| N14 | S1 | sing | 1.66Å | 1.63Å | |
| C16 | N17 | sing | 1.35Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C18 | N17 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| O23 | S1 | doub | 1.42Å | 1.44Å | |
| C6 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.60Å | |
| S1 | O22 | doub | 1.42Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | C25 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.42Å | 1.49Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C9 | N8 | sing | 1.47Å | 1.46Å | |
| C5 | N8 | sing | 1.39Å | 1.41Å | |
| C5 | C4 | sing | 1.42Å | 1.50Å | Aromatic |
| N8 | C10 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.46Å | 1.51Å | Aromatic |
| C3 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | N11 | doub | 1.32Å | 1.36Å | Aromatic |
| N12 | S13 | sing | 1.55Å | 1.69Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| N11 | S13 | sing | 1.56Å | 1.68Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| N17 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N14 | C15 | 109.8° | 120.0° |
| C21 | N14 | S1 | 112.0° | 120.0° |
| N14 | C21 | H9 | 109.5° | 109.5° |
| N14 | C21 | H10 | 109.4° | 109.5° |
| N14 | C21 | H11 | 109.4° | 109.5° |
| O24 | C16 | N17 | 123.8° | 120.0° |
| O24 | C16 | C15 | 121.0° | 120.0° |
| C15 | N14 | S1 | 115.2° | 120.0° |
| N14 | C15 | C16 | 109.5° | 109.4° |
| N14 | C15 | H25 | 109.5° | 109.5° |
| N14 | C15 | H26 | 109.5° | 109.5° |
| N14 | S1 | O23 | 111.3° | 106.4° |
| N14 | S1 | C2 | 104.2° | 107.2° |
| N14 | S1 | O22 | 112.8° | 106.4° |
| N17 | C16 | C15 | 115.1° | 120.0° |
| C16 | N17 | C18 | 123.8° | 119.9° |
| C16 | N17 | H27 | 118.1° | 120.1° |
| C16 | C15 | H25 | 109.5° | 109.4° |
| C16 | C15 | H26 | 109.5° | 109.5° |
| N17 | C18 | C19 | 110.5° | 109.4° |
| N17 | C18 | H3 | 109.2° | 109.4° |
| N17 | C18 | H4 | 109.2° | 109.5° |
| C18 | N17 | H27 | 118.1° | 120.0° |
| C18 | C19 | C20 | 111.3° | 109.4° |
| C19 | C18 | H3 | 109.2° | 109.5° |
| C19 | C18 | H4 | 109.2° | 109.5° |
| C18 | C19 | H5 | 109.0° | 109.5° |
| C18 | C19 | H6 | 109.0° | 109.5° |
| C6 | C7 | C2 | 122.2° | 121.7° |
| C7 | C6 | C5 | 122.8° | 121.5° |
| C7 | C6 | H1 | 118.6° | 119.3° |
| C6 | C7 | H2 | 118.9° | 119.1° |
| C7 | C2 | S1 | 120.8° | 120.0° |
| C7 | C2 | C3 | 120.1° | 120.0° |
| C2 | C7 | H2 | 118.9° | 119.2° |
| O23 | S1 | C2 | 110.7° | 106.4° |
| O23 | S1 | O22 | 107.8° | 123.1° |
| C6 | C5 | N8 | 120.0° | 120.1° |
| C6 | C5 | C4 | 119.6° | 119.8° |
| C5 | C6 | H1 | 118.6° | 119.3° |
| C2 | S1 | O22 | 109.9° | 106.4° |
| S1 | C2 | C3 | 119.0° | 120.0° |
| C19 | C20 | C25 | 112.7° | 109.5° |
| C20 | C19 | H5 | 109.0° | 109.5° |
| C20 | C19 | H6 | 109.0° | 109.5° |
| C19 | C20 | H7 | 108.6° | 109.5° |
| C19 | C20 | H8 | 108.7° | 109.5° |
| C20 | C25 | C26 | 111.3° | 109.5° |
| C25 | C20 | H7 | 108.6° | 109.5° |
| C25 | C20 | H8 | 108.6° | 109.5° |
| C20 | C25 | H12 | 109.0° | 109.4° |
| C20 | C25 | H13 | 109.0° | 109.5° |
| C2 | C3 | C4 | 117.7° | 118.5° |
| C2 | C3 | N12 | 129.2° | 131.0° |
| C27 | C26 | C25 | 111.8° | 109.5° |
| C27 | C26 | H14 | 108.9° | 109.5° |
| C27 | C26 | H15 | 108.9° | 109.5° |
| C26 | C27 | H16 | 109.5° | 109.4° |
| C26 | C27 | H17 | 109.5° | 109.4° |
| C26 | C27 | H18 | 109.4° | 109.4° |
| C9 | N8 | C5 | 121.2° | 111.0° |
| C9 | N8 | C10 | 117.8° | 111.0° |
| N8 | C9 | H19 | 109.5° | 109.5° |
| N8 | C9 | H20 | 109.5° | 109.5° |
| N8 | C9 | H21 | 109.4° | 109.5° |
| N8 | C5 | C4 | 120.4° | 120.1° |
| C5 | N8 | C10 | 121.0° | 111.0° |
| C5 | C4 | C3 | 117.6° | 118.5° |
| C5 | C4 | N11 | 129.4° | 131.1° |
| N8 | C10 | H22 | 109.5° | 109.4° |
| N8 | C10 | H23 | 109.4° | 109.5° |
| N8 | C10 | H24 | 109.5° | 109.5° |
| C4 | C3 | N12 | 113.2° | 110.4° |
| C3 | C4 | N11 | 113.0° | 110.5° |
| C3 | N12 | S13 | 107.0° | 109.4° |
| C4 | N11 | S13 | 107.2° | 109.4° |
| N12 | S13 | N11 | 99.7° | 100.2° |
| C26 | C25 | H12 | 109.0° | 109.5° |
| C26 | C25 | H13 | 109.0° | 109.5° |
| C25 | C26 | H14 | 108.9° | 109.4° |
| C25 | C26 | H15 | 108.9° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.4° | 109.5° |
| H16 | C27 | H17 | 109.4° | 109.5° |
| H16 | C27 | H18 | 109.5° | 109.5° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.4° | 109.5° |
| H19 | C9 | H21 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.4° |
| H22 | C10 | H23 | 109.5° | 109.5° |
| H22 | C10 | H24 | 109.5° | 109.4° |
| H23 | C10 | H24 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N14 | C15 | S1 | 127.5° | 179.9° |
| C21 | N14 | C15 | C16 | 105.4° | 85.0° |
| C21 | N14 | S1 | O23 | 20.1° | 156.5° |
| C21 | N14 | S1 | C2 | 99.3° | 89.9° |
| C21 | N14 | S1 | O22 | 141.5° | 23.6° |
| N14 | C21 | H9 | H10 | 120.0° | 120.1° |
| N14 | C21 | H9 | H11 | 120.0° | 120.0° |
| N14 | C21 | H10 | H11 | 120.0° | 120.0° |
| C21 | N14 | C15 | H25 | 134.6° | 34.9° |
| C21 | N14 | C15 | H26 | 14.6° | 155.0° |
| O24 | C16 | C15 | N14 | 0.7° | 0.0° |
| O24 | C16 | N17 | C15 | 179.9° | 179.9° |
| O24 | C16 | N17 | C18 | 0.6° | 0.0° |
| O24 | C16 | C15 | H25 | 119.3° | 120.0° |
| O24 | C16 | C15 | H26 | 120.7° | 120.0° |
| O24 | C16 | N17 | H27 | 179.4° | 180.0° |
| N14 | C15 | C16 | N17 | 179.4° | 180.0° |
| N14 | C15 | C16 | H25 | 120.0° | 120.0° |
| N14 | C15 | C16 | H26 | 120.0° | 120.0° |
| C15 | N14 | S1 | O23 | 106.2° | 23.6° |
| C15 | N14 | S1 | C2 | 134.4° | 89.9° |
| C15 | N14 | S1 | O22 | 15.1° | 156.5° |
| C15 | N14 | C21 | H9 | 180.0° | 89.9° |
| C15 | N14 | C21 | H10 | 60.0° | 150.0° |
| C15 | N14 | C21 | H11 | 60.0° | 30.1° |
| N14 | C15 | H25 | H26 | 120.0° | 120.1° |
| S1 | N14 | C15 | C16 | 127.1° | 95.1° |
| N14 | S1 | C2 | C7 | 107.0° | 114.7° |
| N14 | S1 | O23 | C2 | 115.5° | 114.1° |
| N14 | S1 | O23 | O22 | 124.3° | 122.9° |
| N14 | S1 | C2 | O22 | 121.2° | 113.6° |
| N14 | S1 | C2 | C3 | 71.2° | 65.0° |
| S1 | N14 | C21 | H9 | 50.8° | 90.0° |
| S1 | N14 | C21 | H10 | 170.8° | 30.1° |
| S1 | N14 | C21 | H11 | 69.3° | 150.1° |
| S1 | N14 | C15 | H25 | 7.1° | 145.0° |
| S1 | N14 | C15 | H26 | 112.9° | 24.9° |
| C16 | N17 | C18 | H27 | 180.0° | 179.9° |
| C16 | N17 | C18 | C19 | 87.0° | 180.0° |
| C16 | N17 | C18 | H3 | 152.8° | 60.1° |
| C16 | N17 | C18 | H4 | 33.1° | 60.0° |
| N17 | C16 | C15 | H25 | 60.6° | 60.0° |
| N17 | C16 | C15 | H26 | 59.4° | 60.0° |
| C15 | C16 | N17 | C18 | 179.3° | 180.0° |
| C16 | C15 | H25 | H26 | 120.0° | 120.0° |
| C15 | C16 | N17 | H27 | 0.7° | 0.1° |
| N17 | C18 | C19 | H3 | 120.1° | 119.9° |
| N17 | C18 | C19 | H4 | 120.2° | 120.0° |
| N17 | C18 | C19 | C20 | 120.0° | 180.0° |
| N17 | C18 | H3 | H4 | 119.5° | 120.0° |
| N17 | C18 | C19 | H5 | 0.3° | 60.0° |
| N17 | C18 | C19 | H6 | 119.7° | 60.0° |
| C18 | C19 | C20 | H5 | 120.3° | 120.0° |
| C18 | C19 | C20 | H6 | 120.3° | 120.0° |
| C18 | C19 | C20 | C25 | 151.6° | 180.0° |
| C19 | C18 | H3 | H4 | 119.5° | 120.0° |
| C18 | C19 | H5 | H6 | 119.2° | 120.0° |
| C18 | C19 | C20 | H7 | 88.0° | 60.0° |
| C18 | C19 | C20 | H8 | 31.1° | 60.0° |
| C19 | C18 | N17 | H27 | 93.0° | 0.1° |
| C6 | C7 | C2 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C7 | C2 | S1 | 179.2° | 179.7° |
| C6 | C7 | C2 | C3 | 1.0° | 0.0° |
| C7 | C6 | C5 | N8 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C2 | S1 | O23 | 12.8° | 1.2° |
| C2 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C2 | S1 | C3 | 178.3° | 179.7° |
| C7 | C2 | S1 | O22 | 131.8° | 131.7° |
| C7 | C2 | C3 | C4 | 1.1° | 0.0° |
| C7 | C2 | C3 | N12 | 179.5° | 180.0° |
| C2 | C7 | C6 | H1 | 179.7° | 179.9° |
| O23 | S1 | C2 | O22 | 119.0° | 132.9° |
| O23 | S1 | C2 | C3 | 168.9° | 178.5° |
| C6 | C5 | N8 | C9 | 148.8° | 63.9° |
| C6 | C5 | N8 | C4 | 179.8° | 179.9° |
| C6 | C5 | N8 | C10 | 30.6° | 60.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | N11 | 179.6° | 180.0° |
| C5 | C6 | C7 | H2 | 179.7° | 180.0° |
| S1 | C2 | C3 | C4 | 179.4° | 179.7° |
| S1 | C2 | C3 | N12 | 1.2° | 0.3° |
| S1 | C2 | C7 | H2 | 0.8° | 0.3° |
| O22 | S1 | C2 | C3 | 49.9° | 48.6° |
| C19 | C20 | C25 | H7 | 120.5° | 120.0° |
| C19 | C20 | C25 | H8 | 120.5° | 120.0° |
| C19 | C20 | C25 | C26 | 144.2° | 180.0° |
| C20 | C19 | C18 | H3 | 119.9° | 60.1° |
| C20 | C19 | C18 | H4 | 0.2° | 60.0° |
| C20 | C19 | H5 | H6 | 119.2° | 120.0° |
| C19 | C20 | H7 | H8 | 118.5° | 120.0° |
| C19 | C20 | C25 | H12 | 95.5° | 60.0° |
| C19 | C20 | C25 | H13 | 24.0° | 60.0° |
| C20 | C25 | C26 | C27 | 56.0° | 180.0° |
| C20 | C25 | C26 | H12 | 120.3° | 120.0° |
| C20 | C25 | C26 | H13 | 120.3° | 120.0° |
| C25 | C20 | C19 | H5 | 31.3° | 60.0° |
| C25 | C20 | C19 | H6 | 88.2° | 60.0° |
| C25 | C20 | H7 | H8 | 118.5° | 120.0° |
| C20 | C25 | H12 | H13 | 119.2° | 120.0° |
| C20 | C25 | C26 | H14 | 64.3° | 60.0° |
| C20 | C25 | C26 | H15 | 176.4° | 60.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | N12 | 179.5° | 180.0° |
| C2 | C3 | C4 | N11 | 179.7° | 180.0° |
| C2 | C3 | N12 | S13 | 179.7° | 180.0° |
| C3 | C2 | C7 | H2 | 179.0° | 180.0° |
| C27 | C26 | C25 | H14 | 120.4° | 120.0° |
| C27 | C26 | C25 | H15 | 120.4° | 120.0° |
| C27 | C26 | C25 | H12 | 64.2° | 60.0° |
| C27 | C26 | C25 | H13 | 176.3° | 60.0° |
| C27 | C26 | H14 | H15 | 118.9° | 120.0° |
| C26 | C27 | H16 | H17 | 120.0° | 119.9° |
| C26 | C27 | H16 | H18 | 120.0° | 119.9° |
| C26 | C27 | H17 | H18 | 120.0° | 120.0° |
| C9 | N8 | C5 | C10 | 179.4° | 124.0° |
| C9 | N8 | C5 | C4 | 30.9° | 116.0° |
| N8 | C9 | H19 | H20 | 120.0° | 120.0° |
| N8 | C9 | H19 | H21 | 120.0° | 120.0° |
| N8 | C9 | H20 | H21 | 120.0° | 120.0° |
| C9 | N8 | C10 | H22 | 180.0° | 176.0° |
| C9 | N8 | C10 | H23 | 60.0° | 56.0° |
| C9 | N8 | C10 | H24 | 60.0° | 64.0° |
| N8 | C5 | C4 | C3 | 179.7° | 180.0° |
| N8 | C5 | C4 | N11 | 0.2° | 0.0° |
| N8 | C5 | C6 | H1 | 0.0° | 0.1° |
| C5 | N8 | C9 | H19 | 180.0° | 60.0° |
| C5 | N8 | C9 | H20 | 60.0° | 180.0° |
| C5 | N8 | C9 | H21 | 60.0° | 60.0° |
| C5 | N8 | C10 | H22 | 0.6° | 60.0° |
| C5 | N8 | C10 | H23 | 120.6° | 180.0° |
| C5 | N8 | C10 | H24 | 119.5° | 60.0° |
| C4 | C5 | N8 | C10 | 149.6° | 120.0° |
| C5 | C4 | C3 | N11 | 179.7° | 180.0° |
| C5 | C4 | C3 | N12 | 179.9° | 180.0° |
| C5 | C4 | N11 | S13 | 179.6° | 180.0° |
| C4 | C5 | C6 | H1 | 179.8° | 180.0° |
| C10 | N8 | C9 | H19 | 0.5° | 64.0° |
| C10 | N8 | C9 | H20 | 120.5° | 56.0° |
| C10 | N8 | C9 | H21 | 119.5° | 176.0° |
| N8 | C10 | H22 | H23 | 120.0° | 120.1° |
| N8 | C10 | H22 | H24 | 120.0° | 120.0° |
| N8 | C10 | H23 | H24 | 120.0° | 120.0° |
| C4 | C3 | N12 | S13 | 0.3° | 0.0° |
| C3 | C4 | N11 | S13 | 0.0° | 0.0° |
| N12 | C3 | C4 | N11 | 0.2° | 0.0° |
| C3 | N12 | S13 | N11 | 0.3° | 0.0° |
| C4 | N11 | S13 | N12 | 0.1° | 0.0° |
| C26 | C25 | C20 | H7 | 23.8° | 60.0° |
| C26 | C25 | C20 | H8 | 95.3° | 60.0° |
| C26 | C25 | H12 | H13 | 119.1° | 120.0° |
| C25 | C26 | H14 | H15 | 118.9° | 120.0° |
| C25 | C26 | C27 | H16 | 180.0° | 60.0° |
| C25 | C26 | C27 | H17 | 60.0° | 60.0° |
| C25 | C26 | C27 | H18 | 60.0° | 180.0° |
| H1 | C6 | C7 | H2 | 0.3° | 0.1° |
| H3 | C18 | C19 | H5 | 119.9° | 59.9° |
| H3 | C18 | C19 | H6 | 0.4° | 180.0° |
| H3 | C18 | N17 | H27 | 27.2° | 120.0° |
| H4 | C18 | C19 | H5 | 120.4° | 180.0° |
| H4 | C18 | C19 | H6 | 120.1° | 60.0° |
| H4 | C18 | N17 | H27 | 146.9° | 119.9° |
| H5 | C19 | C20 | H7 | 151.7° | 180.0° |
| H5 | C19 | C20 | H8 | 89.2° | 60.0° |
| H6 | C19 | C20 | H7 | 32.3° | 60.0° |
| H6 | C19 | C20 | H8 | 151.4° | 180.0° |
| H7 | C20 | C25 | H12 | 144.0° | 180.0° |
| H7 | C20 | C25 | H13 | 96.5° | 60.0° |
| H8 | C20 | C25 | H12 | 25.0° | 60.0° |
| H8 | C20 | C25 | H13 | 144.5° | 180.0° |
| H9 | C21 | H10 | H11 | 120.0° | 119.9° |
| H12 | C25 | C26 | H14 | 175.4° | 180.0° |
| H12 | C25 | C26 | H15 | 56.1° | 60.0° |
| H13 | C25 | C26 | H14 | 56.0° | 60.0° |
| H13 | C25 | C26 | H15 | 63.3° | 180.0° |
| H14 | C26 | C27 | H16 | 59.6° | 180.0° |
| H14 | C26 | C27 | H17 | 60.4° | 60.0° |
| H14 | C26 | C27 | H18 | 179.6° | 60.0° |
| H15 | C26 | C27 | H16 | 59.6° | 60.0° |
| H15 | C26 | C27 | H17 | 179.7° | 180.0° |
| H15 | C26 | C27 | H18 | 60.4° | 60.0° |
| H16 | C27 | H17 | H18 | 120.0° | 120.1° |
| H19 | C9 | H20 | H21 | 120.0° | 120.0° |
| H22 | C10 | H23 | H24 | 120.0° | 120.0° |
