409
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C27 | sing | 1.38Å | 1.34Å | |
| C20 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C21 | doub | 1.42Å | 1.48Å | Aromatic |
| C27 | N26 | sing | 1.33Å | 1.34Å | Aromatic |
| O11 | S9 | doub | 1.42Å | 1.41Å | |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.42Å | 1.46Å | Aromatic |
| N26 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| O8 | C4 | doub | 1.21Å | 1.22Å | |
| N7 | C3 | sing | 1.47Å | 1.45Å | |
| S9 | O10 | doub | 1.42Å | 1.42Å | |
| S9 | N5 | sing | 1.66Å | 1.61Å | |
| S9 | C12 | sing | 1.76Å | 1.64Å | |
| C4 | N5 | sing | 1.35Å | 1.33Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.50Å | |
| C18 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | N24 | doub | 1.34Å | 1.36Å | Aromatic |
| C25 | N24 | sing | 1.31Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O6 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| N7 | H7 | sing | 1.01Å | 1.00Å | |
| N7 | H8 | sing | 1.01Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| N28 | H18 | sing | 0.97Å | 1.00Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C27 | C21 | 120.9° | 120.9° |
| N28 | C27 | N26 | 120.9° | 120.9° |
| C27 | N28 | H18 | 109.5° | 120.0° |
| C27 | N28 | H19 | 109.5° | 120.0° |
| C19 | C20 | C21 | 119.0° | 119.8° |
| C20 | C19 | C18 | 122.0° | 120.8° |
| C20 | C19 | H15 | 119.0° | 119.6° |
| C19 | C20 | H16 | 120.5° | 120.1° |
| C20 | C21 | C27 | 122.3° | 121.9° |
| C20 | C21 | C22 | 120.1° | 119.9° |
| C21 | C20 | H16 | 120.5° | 120.0° |
| C21 | C27 | N26 | 118.3° | 118.2° |
| C27 | C21 | C22 | 117.5° | 118.1° |
| C27 | N26 | C25 | 121.6° | 121.5° |
| O11 | S9 | O10 | 112.3° | 123.2° |
| O11 | S9 | N5 | 110.4° | 106.4° |
| O11 | S9 | C12 | 109.4° | 106.4° |
| C19 | C18 | C16 | 118.2° | 119.7° |
| C19 | C18 | C23 | 120.1° | 120.6° |
| C18 | C19 | H15 | 119.0° | 119.6° |
| C21 | C22 | C23 | 118.4° | 119.5° |
| C21 | C22 | N24 | 118.3° | 118.7° |
| N26 | C25 | N24 | 123.2° | 123.0° |
| N26 | C25 | H20 | 118.4° | 118.5° |
| O8 | C4 | N5 | 120.8° | 120.0° |
| O8 | C4 | C3 | 121.9° | 120.0° |
| N7 | C3 | C4 | 109.9° | 109.5° |
| N7 | C3 | C2 | 108.3° | 109.4° |
| N7 | C3 | H1 | 109.9° | 109.5° |
| C3 | N7 | H7 | 109.5° | 111.0° |
| C3 | N7 | H8 | 109.5° | 111.0° |
| O10 | S9 | N5 | 106.0° | 106.4° |
| O10 | S9 | C12 | 106.0° | 106.4° |
| N5 | S9 | C12 | 112.6° | 107.2° |
| S9 | N5 | C4 | 120.9° | 120.0° |
| S9 | N5 | H10 | 119.6° | 120.0° |
| S9 | C12 | C17 | 120.7° | 119.9° |
| S9 | C12 | C13 | 120.7° | 120.0° |
| N5 | C4 | C3 | 117.3° | 120.0° |
| C4 | N5 | H10 | 119.5° | 120.1° |
| C4 | C3 | C2 | 110.9° | 109.5° |
| C4 | C3 | H1 | 109.1° | 109.5° |
| C12 | C17 | C16 | 121.1° | 119.9° |
| C17 | C12 | C13 | 118.6° | 120.1° |
| C12 | C17 | H14 | 119.5° | 120.1° |
| C17 | C16 | C18 | 120.4° | 120.1° |
| C17 | C16 | C15 | 119.5° | 119.7° |
| C16 | C17 | H14 | 119.5° | 120.0° |
| C16 | C18 | C23 | 121.5° | 119.7° |
| C18 | C16 | C15 | 119.5° | 120.1° |
| C18 | C23 | C22 | 120.4° | 119.4° |
| C18 | C23 | H17 | 119.8° | 120.2° |
| C3 | C2 | O6 | 108.7° | 109.5° |
| C3 | C2 | C1 | 112.1° | 109.5° |
| C2 | C3 | H1 | 108.7° | 109.5° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C23 | C22 | N24 | 123.3° | 121.8° |
| C22 | C23 | H17 | 119.8° | 120.4° |
| C22 | N24 | C25 | 121.1° | 120.5° |
| N24 | C25 | H20 | 118.4° | 118.5° |
| C12 | C13 | C14 | 121.6° | 120.3° |
| C12 | C13 | H11 | 119.2° | 119.8° |
| C16 | C15 | C14 | 120.9° | 119.9° |
| C16 | C15 | H13 | 119.5° | 120.1° |
| O6 | C2 | C1 | 111.3° | 109.5° |
| O6 | C2 | H2 | 109.0° | 109.4° |
| C2 | O6 | H6 | 109.5° | 113.9° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C13 | C14 | C15 | 118.0° | 120.2° |
| C14 | C13 | H11 | 119.2° | 119.9° |
| C13 | C14 | H12 | 121.0° | 119.9° |
| C15 | C14 | H12 | 121.0° | 119.9° |
| C14 | C15 | H13 | 119.6° | 120.1° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H7 | N7 | H8 | 109.4° | 111.1° |
| H18 | N28 | H19 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C27 | C21 | C20 | 0.9° | 0.1° |
| N28 | C27 | C21 | N26 | 179.8° | 179.9° |
| N28 | C27 | C21 | C22 | 178.4° | 180.0° |
| N28 | C27 | N26 | C25 | 179.9° | 180.0° |
| C27 | N28 | H18 | H19 | 120.0° | 180.0° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | C27 | 178.7° | 179.9° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.3° | 0.0° |
| C20 | C19 | C18 | C16 | 176.4° | 179.9° |
| C20 | C19 | C18 | C23 | 0.1° | 0.2° |
| C20 | C21 | C27 | C22 | 177.5° | 179.9° |
| C20 | C21 | C27 | N26 | 179.3° | 180.0° |
| C21 | C20 | C19 | C18 | 0.8° | 0.1° |
| C20 | C21 | C22 | C23 | 1.0° | 0.3° |
| C20 | C21 | C22 | N24 | 179.8° | 180.0° |
| C21 | C20 | C19 | H15 | 179.3° | 180.0° |
| C21 | C27 | N26 | C25 | 0.2° | 0.0° |
| C27 | C21 | C22 | C23 | 178.5° | 179.8° |
| C27 | C21 | C22 | N24 | 2.2° | 0.1° |
| C27 | C21 | C20 | H16 | 1.3° | 0.0° |
| C21 | C27 | N28 | H18 | 179.8° | 0.0° |
| C21 | C27 | N28 | H19 | 60.2° | 180.0° |
| N26 | C27 | C21 | C22 | 1.8° | 0.1° |
| C27 | N26 | C25 | N24 | 1.0° | 0.0° |
| N26 | C27 | N28 | H18 | 0.0° | 179.9° |
| N26 | C27 | N28 | H19 | 120.0° | 0.1° |
| C27 | N26 | C25 | H20 | 179.0° | 180.0° |
| O11 | S9 | O10 | N5 | 120.7° | 122.9° |
| O11 | S9 | O10 | C12 | 119.5° | 123.0° |
| O11 | S9 | N5 | C12 | 122.7° | 113.6° |
| O11 | S9 | N5 | C4 | 53.1° | 48.5° |
| O11 | S9 | C12 | C17 | 28.2° | 23.2° |
| O11 | S9 | C12 | C13 | 152.3° | 156.5° |
| O11 | S9 | N5 | H10 | 126.9° | 131.4° |
| C19 | C18 | C16 | C17 | 7.8° | 0.6° |
| C19 | C18 | C16 | C23 | 176.3° | 179.7° |
| C19 | C18 | C23 | C22 | 0.4° | 0.5° |
| C19 | C18 | C16 | C15 | 163.5° | 179.7° |
| C18 | C19 | C20 | H16 | 179.3° | 180.0° |
| C19 | C18 | C23 | H17 | 179.6° | 179.7° |
| C21 | C22 | C23 | C18 | 0.1° | 0.5° |
| C21 | C22 | C23 | N24 | 179.2° | 179.7° |
| C21 | C22 | N24 | C25 | 1.1° | 0.0° |
| C22 | C21 | C20 | H16 | 178.8° | 179.9° |
| C21 | C22 | C23 | H17 | 179.9° | 179.7° |
| N26 | C25 | N24 | C22 | 0.5° | 0.0° |
| N26 | C25 | N24 | H20 | 180.0° | 179.9° |
| O8 | C4 | C3 | N7 | 36.0° | 20.0° |
| O8 | C4 | N5 | S9 | 2.7° | 0.0° |
| O8 | C4 | N5 | C3 | 179.1° | 179.8° |
| O8 | C4 | C3 | C2 | 83.6° | 100.0° |
| O8 | C4 | C3 | H1 | 156.6° | 140.0° |
| O8 | C4 | N5 | H10 | 177.3° | 180.0° |
| N7 | C3 | C4 | N5 | 143.1° | 160.3° |
| N7 | C3 | C4 | C2 | 119.7° | 120.0° |
| N7 | C3 | C4 | H1 | 120.6° | 120.0° |
| N7 | C3 | C2 | H1 | 119.4° | 120.0° |
| N7 | C3 | C2 | O6 | 44.9° | 65.0° |
| N7 | C3 | C2 | C1 | 168.4° | 55.0° |
| N7 | C3 | C2 | H2 | 73.1° | 175.0° |
| C3 | N7 | H7 | H8 | 120.0° | 124.0° |
| O10 | S9 | N5 | C12 | 115.4° | 113.5° |
| O10 | S9 | N5 | C4 | 175.0° | 178.6° |
| O10 | S9 | C12 | C17 | 93.1° | 156.2° |
| O10 | S9 | C12 | C13 | 86.3° | 23.5° |
| O10 | S9 | N5 | H10 | 5.0° | 1.4° |
| S9 | N5 | C4 | H10 | 180.0° | 180.0° |
| S9 | N5 | C4 | C3 | 178.2° | 179.7° |
| N5 | S9 | C12 | C17 | 151.4° | 90.3° |
| N5 | S9 | C12 | C13 | 29.1° | 90.0° |
| C12 | S9 | N5 | C4 | 69.6° | 65.0° |
| S9 | C12 | C17 | C13 | 179.5° | 179.7° |
| S9 | C12 | C17 | C16 | 177.8° | 179.7° |
| S9 | C12 | C13 | C14 | 179.8° | 180.0° |
| C12 | S9 | N5 | H10 | 110.4° | 115.0° |
| S9 | C12 | C13 | H11 | 0.2° | 0.0° |
| S9 | C12 | C17 | H14 | 2.2° | 0.1° |
| N5 | C4 | C3 | C2 | 97.2° | 79.8° |
| N5 | C4 | C3 | H1 | 22.5° | 40.2° |
| C4 | C3 | C2 | H1 | 120.0° | 120.0° |
| C4 | C3 | C2 | O6 | 165.6° | 54.9° |
| C4 | C3 | C2 | C1 | 71.0° | 175.0° |
| C4 | C3 | C2 | H2 | 47.5° | 65.0° |
| C4 | C3 | N7 | H7 | 180.0° | 60.0° |
| C4 | C3 | N7 | H8 | 60.0° | 176.0° |
| C3 | C4 | N5 | H10 | 1.8° | 0.2° |
| C12 | C17 | C16 | H14 | 180.0° | 179.7° |
| C12 | C17 | C16 | C18 | 176.0° | 179.7° |
| C12 | C17 | C16 | C15 | 4.8° | 0.6° |
| C17 | C12 | C13 | C14 | 0.3° | 0.2° |
| C17 | C12 | C13 | H11 | 179.7° | 179.8° |
| C17 | C16 | C18 | C15 | 171.2° | 179.7° |
| C17 | C16 | C18 | C23 | 176.0° | 179.7° |
| C16 | C17 | C12 | C13 | 1.7° | 0.6° |
| C17 | C16 | C15 | C14 | 5.9° | 0.2° |
| C17 | C16 | C15 | H13 | 174.1° | 179.7° |
| C16 | C18 | C23 | C22 | 176.6° | 179.8° |
| C18 | C16 | C15 | C14 | 177.2° | 179.9° |
| C18 | C16 | C15 | H13 | 2.8° | 0.0° |
| C18 | C16 | C17 | H14 | 4.0° | 0.1° |
| C16 | C18 | C19 | H15 | 3.6° | 0.1° |
| C16 | C18 | C23 | H17 | 3.4° | 0.0° |
| C18 | C23 | C22 | H17 | 180.0° | 179.8° |
| C18 | C23 | C22 | N24 | 179.4° | 179.7° |
| C23 | C18 | C16 | C15 | 12.8° | 0.0° |
| C23 | C18 | C19 | H15 | 179.9° | 179.8° |
| C3 | C2 | O6 | C1 | 123.9° | 120.0° |
| C3 | C2 | O6 | H2 | 117.3° | 120.0° |
| C3 | C2 | C1 | H2 | 118.5° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 180.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | O6 | H6 | 180.0° | 60.0° |
| C2 | C3 | N7 | H7 | 58.7° | 60.0° |
| C2 | C3 | N7 | H8 | 178.7° | 64.0° |
| C23 | C22 | N24 | C25 | 179.7° | 179.7° |
| N24 | C22 | C23 | H17 | 0.7° | 0.0° |
| C22 | N24 | C25 | H20 | 179.5° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | H12 | 179.3° | 179.9° |
| C13 | C12 | C17 | H14 | 178.3° | 179.8° |
| C16 | C15 | C14 | C13 | 3.8° | 0.1° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | H12 | 176.2° | 179.9° |
| C15 | C16 | C17 | H14 | 175.2° | 179.8° |
| O6 | C2 | C1 | H2 | 119.5° | 120.0° |
| O6 | C2 | C3 | H1 | 74.4° | 175.0° |
| O6 | C2 | C1 | H3 | 58.1° | 60.0° |
| O6 | C2 | C1 | H4 | 178.1° | 60.0° |
| O6 | C2 | C1 | H5 | 61.9° | 180.0° |
| C1 | C2 | C3 | H1 | 49.0° | 65.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.1° |
| C1 | C2 | O6 | H6 | 56.1° | 60.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | H13 | 176.2° | 179.9° |
| C15 | C14 | C13 | H11 | 179.3° | 179.9° |
| H1 | C3 | C2 | H2 | 167.5° | 55.0° |
| H1 | C3 | N7 | H7 | 59.9° | 180.0° |
| H1 | C3 | N7 | H8 | 60.1° | 56.0° |
| H2 | C2 | C1 | H3 | 61.4° | 180.0° |
| H2 | C2 | C1 | H4 | 58.6° | 60.0° |
| H2 | C2 | C1 | H5 | 178.5° | 60.0° |
| H2 | C2 | O6 | H6 | 62.7° | 180.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H11 | C13 | C14 | H12 | 0.7° | 0.1° |
| H12 | C14 | C15 | H13 | 3.8° | 0.1° |
| H15 | C19 | C20 | H16 | 0.7° | 0.1° |
