628
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.44Å | Aromatic |
| C1 | C23 | sing | 1.47Å | 1.49Å | |
| C2 | N3 | sing | 1.36Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | N12 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | N12 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | N35 | sing | 1.40Å | 1.47Å | |
| S1 | C14 | sing | 1.76Å | 1.75Å | |
| S1 | O34 | doub | 1.42Å | 1.44Å | |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | N35 | sing | 1.40Å | 1.44Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.48Å | 1.53Å | |
| C23 | O33 | doub | 1.22Å | 1.23Å | |
| C24 | C25 | sing | 1.40Å | 1.49Å | Aromatic |
| C24 | C29 | doub | 1.40Å | 1.47Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | CL2 | sing | 1.74Å | 1.37Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.43Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | CL1 | sing | 1.74Å | 1.37Å | |
| N35 | H35 | sing | 0.97Å | 1.00Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 119.8° |
| C2 | C1 | C23 | 119.7° | 120.1° |
| C1 | C2 | N3 | 120.8° | 120.4° |
| C1 | C2 | H2 | 119.6° | 119.8° |
| C6 | C1 | C23 | 122.1° | 120.1° |
| C1 | C6 | C5 | 120.4° | 119.5° |
| C1 | C6 | H6 | 119.8° | 120.2° |
| C1 | C23 | C24 | 119.0° | 120.0° |
| C1 | C23 | O33 | 121.9° | 120.0° |
| N3 | C2 | H2 | 119.6° | 119.8° |
| C2 | N3 | C4 | 122.7° | 120.6° |
| C2 | N3 | C10 | 125.0° | 132.3° |
| C4 | N3 | C10 | 112.3° | 107.1° |
| N3 | C4 | C5 | 122.1° | 120.0° |
| N3 | C4 | N12 | 109.6° | 108.1° |
| N3 | C10 | C11 | 102.0° | 107.0° |
| N3 | C10 | H10 | 129.0° | 126.5° |
| C5 | C4 | N12 | 128.4° | 131.9° |
| C4 | C5 | C6 | 115.8° | 119.7° |
| C4 | C5 | H5 | 122.1° | 120.2° |
| C4 | N12 | C11 | 102.7° | 109.3° |
| C6 | C5 | H5 | 122.1° | 120.1° |
| C5 | C6 | H6 | 119.8° | 120.3° |
| C11 | C10 | H10 | 129.0° | 126.5° |
| C10 | C11 | N12 | 113.5° | 108.5° |
| C10 | C11 | N35 | 114.8° | 125.7° |
| N12 | C11 | N35 | 131.7° | 125.8° |
| C11 | N35 | C17 | 125.8° | 120.0° |
| C11 | N35 | H35 | 117.1° | 120.0° |
| C14 | S1 | O34 | 106.1° | 105.8° |
| C14 | S1 | N1 | 110.1° | 107.4° |
| C14 | S1 | O1 | 109.0° | 105.8° |
| S1 | C14 | C15 | 117.8° | 119.9° |
| S1 | C14 | C19 | 120.1° | 119.9° |
| O34 | S1 | N1 | 107.2° | 105.8° |
| O34 | S1 | O1 | 118.3° | 125.4° |
| N1 | S1 | O1 | 106.0° | 105.7° |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| C15 | C14 | C19 | 122.1° | 120.2° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C14 | C19 | C18 | 118.0° | 120.1° |
| C14 | C19 | H19 | 121.0° | 120.0° |
| C16 | C15 | H15 | 120.1° | 119.9° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.7° | 119.8° |
| C16 | C17 | N35 | 114.3° | 120.1° |
| C18 | C17 | N35 | 125.0° | 120.1° |
| C17 | C18 | C19 | 119.8° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C17 | N35 | H35 | 117.1° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | H19 | 121.0° | 119.9° |
| C24 | C23 | O33 | 119.1° | 120.0° |
| C23 | C24 | C25 | 122.3° | 120.2° |
| C23 | C24 | C29 | 121.0° | 120.2° |
| C25 | C24 | C29 | 116.7° | 119.6° |
| C24 | C25 | C26 | 120.7° | 119.8° |
| C24 | C25 | CL2 | 121.6° | 120.0° |
| C24 | C29 | C28 | 120.6° | 119.8° |
| C24 | C29 | CL1 | 120.5° | 120.1° |
| C26 | C25 | CL2 | 117.7° | 120.1° |
| C25 | C26 | C27 | 120.8° | 120.2° |
| C25 | C26 | H26 | 119.6° | 119.9° |
| C27 | C26 | H26 | 119.6° | 119.9° |
| C26 | C27 | C28 | 120.8° | 120.3° |
| C26 | C27 | H27 | 119.6° | 119.8° |
| C28 | C27 | H27 | 119.6° | 119.8° |
| C27 | C28 | C29 | 120.3° | 120.2° |
| C27 | C28 | H28 | 119.8° | 119.9° |
| C29 | C28 | H28 | 119.9° | 119.9° |
| C28 | C29 | CL1 | 118.9° | 120.1° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C23 | 179.9° | 179.9° |
| C1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C1 | C2 | N3 | C4 | 1.4° | 0.1° |
| C1 | C2 | N3 | C10 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 1.3° | 0.1° |
| C2 | C1 | C6 | H6 | 178.7° | 180.0° |
| C2 | C1 | C23 | C24 | 9.4° | 176.8° |
| C2 | C1 | C23 | O33 | 172.6° | 3.3° |
| C6 | C1 | C2 | N3 | 1.5° | 0.1° |
| C6 | C1 | C2 | H2 | 178.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.2° | 179.9° |
| C6 | C1 | C23 | C24 | 170.5° | 3.3° |
| C6 | C1 | C23 | O33 | 7.4° | 176.7° |
| C23 | C1 | C2 | N3 | 178.4° | 180.0° |
| C23 | C1 | C2 | H2 | 1.6° | 0.1° |
| C23 | C1 | C6 | C5 | 178.7° | 180.0° |
| C23 | C1 | C6 | H6 | 1.3° | 0.0° |
| C1 | C23 | C24 | O33 | 178.0° | 180.0° |
| C1 | C23 | C24 | C25 | 69.0° | 93.9° |
| C1 | C23 | C24 | C29 | 109.6° | 86.4° |
| C2 | N3 | C4 | C10 | 178.5° | 180.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| C2 | N3 | C4 | N12 | 179.7° | 179.7° |
| C2 | N3 | C10 | C11 | 179.9° | 180.0° |
| C2 | N3 | C10 | H10 | 0.1° | 0.0° |
| H2 | C2 | N3 | C4 | 178.6° | 180.0° |
| H2 | C2 | N3 | C10 | 0.3° | 0.0° |
| N3 | C4 | C5 | N12 | 178.4° | 179.7° |
| N3 | C4 | C5 | C6 | 0.7° | 0.0° |
| N3 | C4 | C5 | H5 | 179.3° | 179.9° |
| C4 | N3 | C10 | C11 | 1.5° | 0.0° |
| C4 | N3 | C10 | H10 | 178.5° | 180.0° |
| N3 | C4 | N12 | C11 | 1.2° | 0.4° |
| C10 | N3 | C4 | C5 | 179.5° | 180.0° |
| C10 | N3 | C4 | N12 | 1.8° | 0.3° |
| N3 | C10 | C11 | H10 | 180.0° | 180.0° |
| N3 | C10 | C11 | N12 | 0.7° | 0.2° |
| N3 | C10 | C11 | N35 | 179.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C4 | N12 | C11 | 179.8° | 179.9° |
| N12 | C4 | C5 | C6 | 179.1° | 179.7° |
| N12 | C4 | C5 | H5 | 0.9° | 0.4° |
| C4 | N12 | C11 | C10 | 0.3° | 0.4° |
| C4 | N12 | C11 | N35 | 179.7° | 179.9° |
| H5 | C5 | C6 | H6 | 0.8° | 0.0° |
| C10 | C11 | N12 | N35 | 180.0° | 179.8° |
| C10 | C11 | N35 | C17 | 56.8° | 174.4° |
| C10 | C11 | N35 | H35 | 123.2° | 5.6° |
| H10 | C10 | C11 | N12 | 179.3° | 179.8° |
| H10 | C10 | C11 | N35 | 0.7° | 0.0° |
| N12 | C11 | N35 | C17 | 123.3° | 5.9° |
| N12 | C11 | N35 | H35 | 56.8° | 174.1° |
| C11 | N35 | C17 | C16 | 174.4° | 29.9° |
| C11 | N35 | C17 | C18 | 6.2° | 150.1° |
| C11 | N35 | C17 | H35 | 180.0° | 180.0° |
| C14 | S1 | O34 | N1 | 117.6° | 113.7° |
| C14 | S1 | O34 | O1 | 122.7° | 123.1° |
| C14 | S1 | N1 | O1 | 117.7° | 112.6° |
| S1 | C14 | C15 | C19 | 180.0° | 179.7° |
| S1 | C14 | C15 | C16 | 180.0° | 179.7° |
| S1 | C14 | C15 | H15 | 0.0° | 0.3° |
| S1 | C14 | C19 | C18 | 180.0° | 180.0° |
| S1 | C14 | C19 | H19 | 0.0° | 0.0° |
| C14 | S1 | N1 | HN11 | 145.9° | 120.0° |
| C14 | S1 | N1 | HN12 | 94.0° | 59.7° |
| O34 | S1 | N1 | O1 | 127.3° | 134.8° |
| O34 | S1 | C14 | C15 | 2.8° | 157.1° |
| O34 | S1 | C14 | C19 | 177.2° | 22.6° |
| O34 | S1 | N1 | HN11 | 99.1° | 7.4° |
| O34 | S1 | N1 | HN12 | 21.0° | 172.3° |
| N1 | S1 | C14 | C15 | 118.5° | 90.3° |
| N1 | S1 | C14 | C19 | 61.5° | 90.0° |
| S1 | N1 | HN11 | HN12 | 120.1° | 179.6° |
| O1 | S1 | C14 | C15 | 125.6° | 22.3° |
| O1 | S1 | C14 | C19 | 54.3° | 157.4° |
| O1 | S1 | N1 | HN11 | 28.2° | 127.4° |
| O1 | S1 | N1 | HN12 | 148.2° | 52.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.4° |
| C14 | C15 | C16 | C17 | 0.1° | 0.6° |
| C14 | C15 | C16 | H16 | 179.9° | 179.8° |
| C15 | C14 | C19 | C18 | 0.0° | 0.3° |
| C15 | C14 | C19 | H19 | 180.0° | 179.8° |
| C19 | C14 | C15 | C16 | 0.0° | 0.5° |
| C19 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C14 | C19 | C18 | H18 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | N35 | 179.3° | 179.7° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.3° |
| C16 | C17 | C18 | N35 | 179.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C16 | C17 | N35 | H35 | 5.7° | 150.1° |
| H16 | C16 | C17 | C18 | 179.8° | 180.0° |
| H16 | C16 | C17 | N35 | 0.7° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C17 | N35 | H35 | 173.8° | 29.9° |
| N35 | C17 | C18 | C19 | 179.3° | 180.0° |
| N35 | C17 | C18 | H18 | 0.7° | 0.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C23 | C24 | C25 | C29 | 178.6° | 179.7° |
| C23 | C24 | C25 | C26 | 179.5° | 179.7° |
| C23 | C24 | C25 | CL2 | 0.9° | 0.3° |
| C23 | C24 | C29 | C28 | 179.4° | 180.0° |
| C23 | C24 | C29 | CL1 | 1.0° | 0.0° |
| O33 | C23 | C24 | C25 | 109.1° | 86.0° |
| O33 | C23 | C24 | C29 | 72.4° | 93.6° |
| C24 | C25 | C26 | CL2 | 178.7° | 179.4° |
| C24 | C25 | C26 | C27 | 1.5° | 0.6° |
| C24 | C25 | C26 | H26 | 178.5° | 179.7° |
| C25 | C24 | C29 | C28 | 1.9° | 0.3° |
| C25 | C24 | C29 | CL1 | 179.6° | 179.7° |
| C29 | C24 | C25 | C26 | 1.9° | 0.6° |
| C29 | C24 | C25 | CL2 | 179.5° | 180.0° |
| C24 | C29 | C28 | C27 | 1.6° | 0.0° |
| C24 | C29 | C28 | CL1 | 178.5° | 180.0° |
| C24 | C29 | C28 | H28 | 178.4° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.6° |
| C25 | C26 | C27 | C28 | 1.0° | 0.3° |
| C25 | C26 | C27 | H27 | 178.9° | 179.7° |
| CL2 | C25 | C26 | C27 | 179.9° | 179.9° |
| CL2 | C25 | C26 | H26 | 0.1° | 0.3° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 1.1° | 0.0° |
| C26 | C27 | C28 | H28 | 178.9° | 179.9° |
| H26 | C26 | C27 | C28 | 179.0° | 180.0° |
| H26 | C26 | C27 | H27 | 1.1° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | CL1 | 180.0° | 180.0° |
| H27 | C27 | C28 | C29 | 178.9° | 179.9° |
| H27 | C27 | C28 | H28 | 1.1° | 0.0° |
| H28 | C28 | C29 | CL1 | 0.1° | 0.1° |
