3LB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C21 | sing | 1.43Å | 1.35Å | |
| C22 | C21 | sing | 1.51Å | 1.34Å | |
| C22 | N9 | doub | 1.29Å | 1.37Å | |
| C21 | C20 | sing | 1.52Å | 1.50Å | |
| C14 | C13 | doub | 1.31Å | 1.50Å | |
| C26 | S2 | sing | 1.81Å | 1.75Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| N9 | C18 | sing | 1.35Å | 1.36Å | |
| O12 | S2 | doub | 1.42Å | 1.44Å | |
| C20 | O9 | doub | 1.22Å | 1.24Å | |
| C20 | C19 | sing | 1.41Å | 1.43Å | |
| S2 | O11 | doub | 1.42Å | 1.44Å | |
| S2 | C25 | sing | 1.81Å | 1.78Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.36Å | |
| C18 | C17 | sing | 1.47Å | 1.45Å | |
| C11 | C9 | sing | 1.53Å | 1.55Å | |
| C11 | N4 | sing | 1.46Å | 1.46Å | |
| O5 | C15 | doub | 1.22Å | 1.22Å | |
| C17 | N8 | doub | 1.31Å | 1.33Å | |
| C17 | N7 | sing | 1.38Å | 1.39Å | |
| N8 | N6 | sing | 1.40Å | 1.41Å | |
| O7 | S1 | doub | 1.42Å | 1.42Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | N3 | sing | 1.46Å | 1.46Å | |
| O3 | C8 | doub | 1.22Å | 1.23Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C10 | O4 | doub | 1.21Å | 1.21Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å | |
| C15 | N5 | sing | 1.35Å | 1.38Å | |
| N7 | C23 | sing | 1.46Å | 1.47Å | |
| N7 | C16 | sing | 1.35Å | 1.38Å | |
| N6 | S1 | sing | 1.66Å | 1.72Å | |
| N6 | C16 | sing | 1.35Å | 1.38Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C8 | C4 | sing | 1.48Å | 1.50Å | |
| S1 | N5 | sing | 1.66Å | 1.62Å | |
| S1 | O6 | doub | 1.42Å | 1.43Å | |
| C16 | O8 | doub | 1.22Å | 1.21Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| O2 | N | sing | 1.42Å | 1.43Å | |
| O2 | C1 | sing | 1.43Å | 1.48Å | |
| C4 | N | doub | 1.30Å | 1.28Å | |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.72Å | Aromatic |
| O | C3 | doub | 1.21Å | 1.24Å | |
| C5 | N1 | sing | 1.33Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.51Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | O1 | sing | 1.34Å | 1.25Å | |
| S | C7 | sing | 1.76Å | 1.75Å | Aromatic |
| N1 | C7 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.34Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| O10 | H26 | sing | 0.97Å | 0.95Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| N3 | H29 | sing | 0.97Å | 1.00Å | |
| O1 | H30 | sing | 0.97Å | 0.95Å | |
| C | H31 | sing | 1.09Å | 1.10Å | |
| C | H32 | sing | 1.09Å | 1.10Å | |
| C | H33 | sing | 1.09Å | 1.10Å | |
| N2 | H34 | sing | 0.97Å | 1.00Å | |
| N2 | H35 | sing | 0.97Å | 1.00Å | |
| C6 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C21 | C22 | 121.7° | 108.0° |
| O10 | C21 | C20 | 118.4° | 108.0° |
| O10 | C21 | H15 | 90.1° | 107.8° |
| C21 | O10 | H26 | 109.5° | 114.0° |
| C21 | C22 | N9 | 120.3° | 119.2° |
| C22 | C21 | C20 | 119.9° | 116.8° |
| C22 | C21 | H15 | 90.1° | 108.0° |
| C21 | C22 | H16 | 119.9° | 120.4° |
| C22 | N9 | C18 | 123.2° | 123.5° |
| N9 | C22 | H16 | 119.9° | 120.4° |
| C21 | C20 | O9 | 120.4° | 121.7° |
| C21 | C20 | C19 | 115.7° | 116.8° |
| C20 | C21 | H15 | 90.0° | 108.0° |
| C14 | C13 | C12 | 112.6° | 120.0° |
| C14 | C13 | H9 | 123.7° | 120.0° |
| C13 | C14 | H11 | 120.0° | 120.0° |
| C13 | C14 | H12 | 120.0° | 120.0° |
| C26 | S2 | O12 | 108.8° | 108.6° |
| C26 | S2 | O11 | 108.8° | 108.5° |
| C26 | S2 | C25 | 104.5° | 101.9° |
| S2 | C26 | H19 | 109.5° | 109.4° |
| S2 | C26 | H20 | 109.5° | 109.5° |
| S2 | C26 | H21 | 109.5° | 109.5° |
| C13 | C12 | C11 | 113.3° | 109.5° |
| C13 | C12 | H7 | 108.5° | 109.5° |
| C13 | C12 | H8 | 108.5° | 109.5° |
| C12 | C13 | H9 | 123.7° | 120.0° |
| N9 | C18 | C19 | 120.3° | 123.8° |
| N9 | C18 | C17 | 115.5° | 118.1° |
| O12 | S2 | O11 | 117.3° | 119.2° |
| O12 | S2 | C25 | 108.3° | 108.6° |
| O9 | C20 | C19 | 123.8° | 121.6° |
| C20 | C19 | C18 | 120.6° | 120.0° |
| C20 | C19 | H14 | 119.7° | 120.0° |
| O11 | S2 | C25 | 108.2° | 108.6° |
| S2 | C25 | C24 | 113.5° | 109.4° |
| S2 | C25 | H22 | 108.4° | 109.5° |
| S2 | C25 | H23 | 108.4° | 109.5° |
| C12 | C11 | C9 | 113.5° | 109.5° |
| C12 | C11 | N4 | 110.2° | 109.5° |
| C12 | C11 | H6 | 107.5° | 109.4° |
| C11 | C12 | H7 | 108.5° | 109.5° |
| C11 | C12 | H8 | 108.5° | 109.4° |
| C19 | C18 | C17 | 123.9° | 118.1° |
| C18 | C19 | H14 | 119.7° | 119.9° |
| C18 | C17 | N8 | 128.5° | 125.8° |
| C18 | C17 | N7 | 119.7° | 125.8° |
| C9 | C11 | N4 | 109.9° | 109.5° |
| C11 | C9 | C10 | 110.1° | 109.4° |
| C11 | C9 | N3 | 110.3° | 109.5° |
| C11 | C9 | H4 | 108.3° | 109.4° |
| C9 | C11 | H6 | 107.3° | 109.5° |
| C11 | N4 | C15 | 116.7° | 120.0° |
| N4 | C11 | H6 | 108.4° | 109.5° |
| C11 | N4 | H28 | 121.7° | 120.0° |
| O5 | C15 | N4 | 123.5° | 120.0° |
| O5 | C15 | N5 | 122.1° | 119.9° |
| N8 | C17 | N7 | 111.8° | 108.4° |
| C17 | N8 | N6 | 103.6° | 108.0° |
| C17 | N7 | C23 | 129.2° | 125.9° |
| C17 | N7 | C16 | 108.2° | 108.3° |
| N8 | N6 | S1 | 119.2° | 126.2° |
| N8 | N6 | C16 | 112.2° | 107.6° |
| O7 | S1 | N6 | 107.3° | 106.4° |
| O7 | S1 | N5 | 111.9° | 106.3° |
| O7 | S1 | O6 | 119.5° | 123.2° |
| C10 | C9 | N3 | 109.7° | 109.5° |
| C9 | C10 | O4 | 119.4° | 120.0° |
| C10 | C9 | H4 | 108.9° | 109.5° |
| C9 | C10 | H5 | 120.3° | 120.0° |
| C9 | N3 | C8 | 122.8° | 120.0° |
| N3 | C9 | H4 | 109.4° | 109.5° |
| C9 | N3 | H29 | 118.6° | 120.0° |
| O3 | C8 | N3 | 123.6° | 120.0° |
| O3 | C8 | C4 | 121.8° | 120.0° |
| C25 | C24 | C23 | 114.0° | 109.5° |
| C25 | C24 | H17 | 108.4° | 109.5° |
| C25 | C24 | H18 | 108.3° | 109.4° |
| C24 | C25 | H22 | 108.5° | 109.5° |
| C24 | C25 | H23 | 108.5° | 109.4° |
| C24 | C23 | N7 | 113.2° | 109.5° |
| C23 | C24 | H17 | 108.3° | 109.5° |
| C23 | C24 | H18 | 108.3° | 109.5° |
| C24 | C23 | H24 | 108.5° | 109.5° |
| C24 | C23 | H25 | 108.5° | 109.5° |
| O4 | C10 | H5 | 120.3° | 120.0° |
| N4 | C15 | N5 | 114.1° | 120.0° |
| C15 | N4 | H28 | 121.6° | 120.0° |
| C15 | N5 | S1 | 120.1° | 120.0° |
| C15 | N5 | H27 | 120.0° | 119.9° |
| C23 | N7 | C16 | 122.6° | 125.9° |
| N7 | C23 | H24 | 108.5° | 109.5° |
| N7 | C23 | H25 | 108.5° | 109.5° |
| N7 | C16 | N6 | 104.2° | 107.7° |
| N7 | C16 | O8 | 126.1° | 126.2° |
| S1 | N6 | C16 | 128.7° | 126.2° |
| N6 | S1 | N5 | 106.6° | 107.2° |
| N6 | S1 | O6 | 105.5° | 106.4° |
| N6 | C16 | O8 | 129.7° | 126.1° |
| N3 | C8 | C4 | 114.6° | 120.0° |
| C8 | N3 | H29 | 118.6° | 120.0° |
| C8 | C4 | N | 124.2° | 120.0° |
| C8 | C4 | C5 | 116.8° | 120.0° |
| N5 | S1 | O6 | 105.2° | 106.4° |
| S1 | N5 | H27 | 119.9° | 120.1° |
| C | C1 | O2 | 100.9° | 109.5° |
| C | C1 | C3 | 109.1° | 109.4° |
| C | C1 | C2 | 111.0° | 109.5° |
| C1 | C | H31 | 109.5° | 109.5° |
| C1 | C | H32 | 109.5° | 109.5° |
| C1 | C | H33 | 109.4° | 109.5° |
| N | O2 | C1 | 110.6° | 114.0° |
| O2 | N | C4 | 111.9° | 120.0° |
| O2 | C1 | C3 | 112.3° | 109.5° |
| O2 | C1 | C2 | 111.8° | 109.5° |
| N | C4 | C5 | 119.0° | 120.0° |
| C4 | C5 | C6 | 125.1° | 122.4° |
| C4 | C5 | N1 | 119.2° | 122.4° |
| C5 | C6 | S | 110.6° | 108.3° |
| C6 | C5 | N1 | 115.7° | 115.2° |
| C5 | C6 | H36 | 124.7° | 125.9° |
| C6 | S | C7 | 88.9° | 90.1° |
| S | C6 | H36 | 124.7° | 125.9° |
| O | C3 | C1 | 115.5° | 120.0° |
| O | C3 | O1 | 124.9° | 120.0° |
| C5 | N1 | C7 | 110.1° | 116.9° |
| C3 | C1 | C2 | 111.3° | 109.5° |
| C1 | C3 | O1 | 119.5° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C3 | O1 | H30 | 109.5° | 117.0° |
| S | C7 | N1 | 114.7° | 109.5° |
| S | C7 | N2 | 120.6° | 125.2° |
| N1 | C7 | N2 | 124.7° | 125.3° |
| C7 | N2 | H34 | 109.5° | 120.0° |
| C7 | N2 | H35 | 109.5° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H11 | C14 | H12 | 120.0° | 120.0° |
| H17 | C24 | H18 | 109.5° | 109.5° |
| H19 | C26 | H20 | 109.5° | 109.5° |
| H19 | C26 | H21 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.5° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.5° |
| H31 | C | H32 | 109.5° | 109.5° |
| H31 | C | H33 | 109.5° | 109.5° |
| H32 | C | H33 | 109.5° | 109.5° |
| H34 | N2 | H35 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C21 | C22 | C20 | 179.8° | 121.8° |
| O10 | C21 | C22 | H15 | 90.1° | 116.4° |
| O10 | C21 | C22 | N9 | 178.1° | 121.8° |
| O10 | C21 | C20 | H15 | 90.1° | 116.3° |
| O10 | C21 | C20 | O9 | 1.1° | 58.1° |
| O10 | C21 | C20 | C19 | 178.5° | 121.8° |
| O10 | C21 | C22 | H16 | 1.9° | 58.2° |
| C21 | C22 | N9 | H16 | 180.0° | 179.9° |
| C22 | C21 | C20 | H15 | 90.1° | 121.8° |
| C21 | C22 | N9 | C18 | 1.4° | 0.3° |
| C22 | C21 | C20 | O9 | 179.1° | 180.0° |
| C22 | C21 | C20 | C19 | 1.4° | 0.0° |
| C22 | C21 | O10 | H26 | 179.7° | 53.0° |
| N9 | C22 | C21 | C20 | 1.8° | 0.0° |
| C22 | N9 | C18 | C19 | 0.7° | 0.6° |
| C22 | N9 | C18 | C17 | 173.2° | 179.7° |
| N9 | C22 | C21 | H15 | 91.8° | 121.8° |
| C21 | C20 | O9 | C19 | 179.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.7° | 0.2° |
| C21 | C20 | C19 | H14 | 179.3° | 180.0° |
| C20 | C21 | C22 | H16 | 178.3° | 180.0° |
| C20 | C21 | O10 | H26 | 0.5° | 180.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 132.1° | 125.6° |
| C14 | C13 | C12 | H7 | 107.3° | 5.6° |
| C14 | C13 | C12 | H8 | 11.5° | 114.4° |
| C13 | C14 | H11 | H12 | 180.0° | 179.9° |
| C26 | S2 | O12 | O11 | 124.1° | 124.9° |
| C26 | S2 | O12 | C25 | 113.1° | 110.1° |
| C26 | S2 | O11 | C25 | 113.1° | 110.0° |
| C26 | S2 | C25 | C24 | 67.4° | 180.0° |
| S2 | C26 | H19 | H20 | 120.0° | 120.0° |
| S2 | C26 | H19 | H21 | 120.0° | 120.0° |
| S2 | C26 | H20 | H21 | 120.0° | 120.1° |
| C26 | S2 | C25 | H22 | 53.2° | 60.0° |
| C26 | S2 | C25 | H23 | 172.0° | 60.0° |
| C13 | C12 | C11 | H7 | 120.6° | 120.1° |
| C13 | C12 | C11 | H8 | 120.6° | 120.0° |
| C13 | C12 | C11 | C9 | 82.3° | 178.0° |
| C13 | C12 | C11 | N4 | 154.0° | 62.0° |
| C13 | C12 | C11 | H6 | 36.2° | 58.0° |
| C13 | C12 | H7 | H8 | 118.3° | 120.0° |
| C12 | C13 | C14 | H11 | 180.0° | 174.5° |
| C12 | C13 | C14 | H12 | 0.0° | 5.5° |
| N9 | C18 | C19 | C20 | 0.4° | 0.5° |
| N9 | C18 | C19 | C17 | 173.4° | 179.7° |
| N9 | C18 | C17 | N8 | 72.6° | 179.7° |
| N9 | C18 | C17 | N7 | 107.6° | 0.2° |
| N9 | C18 | C19 | H14 | 179.6° | 179.7° |
| C18 | N9 | C22 | H16 | 178.6° | 179.7° |
| O12 | S2 | O11 | C25 | 122.9° | 125.0° |
| O12 | S2 | C25 | C24 | 48.6° | 65.5° |
| O12 | S2 | C26 | H19 | 180.0° | 54.5° |
| O12 | S2 | C26 | H20 | 60.0° | 174.5° |
| O12 | S2 | C26 | H21 | 60.0° | 65.5° |
| O12 | S2 | C25 | H22 | 169.2° | 54.5° |
| O12 | S2 | C25 | H23 | 72.0° | 174.5° |
| O9 | C20 | C19 | C18 | 179.8° | 179.8° |
| O9 | C20 | C19 | H14 | 0.2° | 0.0° |
| O9 | C20 | C21 | H15 | 89.0° | 58.2° |
| C20 | C19 | C18 | H14 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 173.0° | 179.7° |
| C19 | C20 | C21 | H15 | 91.5° | 121.8° |
| O11 | S2 | C25 | C24 | 176.8° | 65.5° |
| O11 | S2 | C26 | H19 | 51.0° | 174.5° |
| O11 | S2 | C26 | H20 | 171.1° | 54.5° |
| O11 | S2 | C26 | H21 | 69.0° | 65.5° |
| O11 | S2 | C25 | H22 | 62.6° | 174.5° |
| O11 | S2 | C25 | H23 | 56.1° | 54.4° |
| S2 | C25 | C24 | H22 | 120.6° | 120.0° |
| S2 | C25 | C24 | H23 | 120.6° | 120.0° |
| S2 | C25 | C24 | C23 | 171.7° | 180.0° |
| S2 | C25 | C24 | H17 | 67.7° | 60.0° |
| S2 | C25 | C24 | H18 | 51.0° | 60.0° |
| C25 | S2 | C26 | H19 | 64.4° | 60.0° |
| C25 | S2 | C26 | H20 | 55.6° | 59.9° |
| C25 | S2 | C26 | H21 | 175.6° | 180.0° |
| S2 | C25 | H22 | H23 | 118.1° | 120.1° |
| C12 | C11 | C9 | N4 | 123.8° | 120.0° |
| C12 | C11 | C9 | H6 | 118.6° | 120.0° |
| C12 | C11 | N4 | H6 | 117.3° | 119.9° |
| C12 | C11 | C9 | C10 | 176.6° | 58.9° |
| C12 | C11 | C9 | N3 | 62.2° | 61.1° |
| C12 | C11 | N4 | C15 | 137.2° | 85.0° |
| C12 | C11 | C9 | H4 | 57.6° | 178.9° |
| C11 | C12 | H7 | H8 | 118.3° | 120.0° |
| C11 | C12 | C13 | H9 | 47.9° | 54.4° |
| C12 | C11 | N4 | H28 | 42.8° | 95.1° |
| C19 | C18 | C17 | N8 | 113.8° | 0.1° |
| C19 | C18 | C17 | N7 | 66.0° | 179.6° |
| C18 | C17 | N8 | N7 | 179.8° | 179.5° |
| C18 | C17 | N8 | N6 | 179.9° | 180.0° |
| C18 | C17 | N7 | C23 | 2.0° | 0.2° |
| C18 | C17 | N7 | C16 | 179.9° | 179.8° |
| C17 | C18 | C19 | H14 | 7.0° | 0.0° |
| C9 | C11 | N4 | H6 | 116.9° | 120.0° |
| C11 | C9 | C10 | N3 | 121.6° | 120.0° |
| C11 | C9 | C10 | H4 | 118.6° | 119.9° |
| C11 | C9 | N3 | H4 | 119.0° | 120.0° |
| C11 | C9 | C10 | O4 | 93.8° | 120.0° |
| C9 | C11 | N4 | C15 | 97.1° | 155.0° |
| C11 | C9 | N3 | C8 | 112.7° | 160.0° |
| C11 | C9 | C10 | H5 | 86.2° | 60.0° |
| C9 | C11 | C12 | H7 | 157.1° | 57.9° |
| C9 | C11 | C12 | H8 | 38.3° | 62.1° |
| C9 | C11 | N4 | H28 | 82.9° | 24.9° |
| C11 | C9 | N3 | H29 | 67.3° | 20.0° |
| C11 | N4 | C15 | O5 | 9.6° | 0.1° |
| N4 | C11 | C9 | C10 | 59.6° | 61.1° |
| N4 | C11 | C9 | N3 | 61.7° | 178.9° |
| C11 | N4 | C15 | H28 | 180.0° | 179.9° |
| C11 | N4 | C15 | N5 | 164.0° | 180.0° |
| N4 | C11 | C9 | H4 | 178.6° | 58.9° |
| N4 | C11 | C12 | H7 | 33.5° | 178.0° |
| N4 | C11 | C12 | H8 | 85.4° | 58.0° |
| O5 | C15 | N4 | N5 | 173.6° | 179.9° |
| O5 | C15 | N5 | S1 | 17.9° | 0.0° |
| O5 | C15 | N5 | H27 | 162.1° | 180.0° |
| O5 | C15 | N4 | H28 | 170.4° | 180.0° |
| N8 | C17 | N7 | C23 | 177.8° | 179.7° |
| N8 | C17 | N7 | C16 | 0.2° | 0.3° |
| C17 | N8 | N6 | S1 | 178.8° | 179.9° |
| C17 | N8 | N6 | C16 | 0.0° | 0.4° |
| N7 | C17 | N8 | N6 | 0.1° | 0.4° |
| C17 | N7 | C23 | C24 | 89.5° | 90.0° |
| C17 | N7 | C23 | C16 | 177.8° | 180.0° |
| C17 | N7 | C16 | N6 | 0.3° | 0.0° |
| C17 | N7 | C16 | O8 | 179.3° | 180.0° |
| C17 | N7 | C23 | H24 | 149.9° | 150.0° |
| C17 | N7 | C23 | H25 | 31.0° | 30.0° |
| N8 | N6 | S1 | O7 | 72.2° | 156.2° |
| N8 | N6 | C16 | N7 | 0.2° | 0.3° |
| N8 | N6 | S1 | C16 | 178.6° | 179.6° |
| N8 | N6 | S1 | N5 | 47.8° | 90.4° |
| N8 | N6 | S1 | O6 | 159.3° | 23.2° |
| N8 | N6 | C16 | O8 | 179.2° | 179.8° |
| O7 | S1 | N5 | C15 | 2.5° | 178.5° |
| O7 | S1 | N6 | N5 | 120.0° | 113.5° |
| O7 | S1 | N6 | O6 | 128.5° | 133.0° |
| O7 | S1 | N6 | C16 | 109.2° | 23.5° |
| O7 | S1 | N5 | O6 | 131.2° | 132.9° |
| O7 | S1 | N5 | H27 | 177.5° | 1.5° |
| C10 | C9 | N3 | H4 | 119.5° | 120.0° |
| C9 | C10 | O4 | H5 | 180.0° | 180.0° |
| C10 | C9 | N3 | C8 | 125.8° | 80.0° |
| C10 | C9 | C11 | H6 | 58.0° | 178.9° |
| C10 | C9 | N3 | H29 | 54.2° | 100.0° |
| C9 | N3 | C8 | O3 | 11.3° | 4.4° |
| N3 | C9 | C10 | O4 | 27.7° | 0.0° |
| C9 | N3 | C8 | H29 | 180.0° | 180.0° |
| C9 | N3 | C8 | C4 | 171.3° | 175.6° |
| N3 | C9 | C10 | H5 | 152.2° | 180.0° |
| N3 | C9 | C11 | H6 | 179.3° | 58.8° |
| O3 | C8 | N3 | C4 | 177.3° | 179.9° |
| O3 | C8 | C4 | N | 93.6° | 4.7° |
| O3 | C8 | C4 | C5 | 85.4° | 175.3° |
| O3 | C8 | N3 | H29 | 168.6° | 175.5° |
| C25 | C24 | C23 | H17 | 120.7° | 120.0° |
| C25 | C24 | C23 | H18 | 120.6° | 120.0° |
| C25 | C24 | C23 | N7 | 78.6° | 180.0° |
| C25 | C24 | H17 | H18 | 117.9° | 120.0° |
| C24 | C25 | H22 | H23 | 118.2° | 120.0° |
| C25 | C24 | C23 | H24 | 42.0° | 60.0° |
| C25 | C24 | C23 | H25 | 160.9° | 60.0° |
| C24 | C23 | N7 | H24 | 120.6° | 120.0° |
| C24 | C23 | N7 | H25 | 120.5° | 120.0° |
| C24 | C23 | N7 | C16 | 92.7° | 90.0° |
| C23 | C24 | H17 | H18 | 118.0° | 120.0° |
| C23 | C24 | C25 | H22 | 51.1° | 60.0° |
| C23 | C24 | C25 | H23 | 67.7° | 60.0° |
| C24 | C23 | H24 | H25 | 118.3° | 120.0° |
| O4 | C10 | C9 | H4 | 147.5° | 120.0° |
| N4 | C15 | N5 | S1 | 155.8° | 180.0° |
| C15 | N4 | C11 | H6 | 19.9° | 34.9° |
| N4 | C15 | N5 | H27 | 24.2° | 0.1° |
| C15 | N5 | S1 | N6 | 114.5° | 65.0° |
| C15 | N5 | S1 | H27 | 180.0° | 180.0° |
| C15 | N5 | S1 | O6 | 133.7° | 48.6° |
| N5 | C15 | N4 | H28 | 16.0° | 0.1° |
| C23 | N7 | C16 | N6 | 178.0° | 180.0° |
| C23 | N7 | C16 | O8 | 1.1° | 0.0° |
| N7 | C23 | C24 | H17 | 160.8° | 60.0° |
| N7 | C23 | C24 | H18 | 42.1° | 60.0° |
| N7 | C23 | H24 | H25 | 118.3° | 120.0° |
| N7 | C16 | N6 | S1 | 178.5° | 179.9° |
| N7 | C16 | N6 | O8 | 179.0° | 180.0° |
| C16 | N7 | C23 | H24 | 27.9° | 30.0° |
| C16 | N7 | C23 | H25 | 146.8° | 150.0° |
| N6 | S1 | N5 | O6 | 111.8° | 113.6° |
| S1 | N6 | C16 | O8 | 0.6° | 0.1° |
| N6 | S1 | N5 | H27 | 65.5° | 115.0° |
| C16 | N6 | S1 | N5 | 130.8° | 90.0° |
| C16 | N6 | S1 | O6 | 19.3° | 156.4° |
| N3 | C8 | C4 | N | 83.8° | 175.3° |
| N3 | C8 | C4 | C5 | 97.3° | 4.6° |
| C8 | N3 | C9 | H4 | 6.4° | 40.0° |
| C8 | C4 | N | O2 | 2.2° | 5.2° |
| C8 | C4 | N | C5 | 178.9° | 179.9° |
| C8 | C4 | C5 | C6 | 8.8° | 174.1° |
| C8 | C4 | C5 | N1 | 171.6° | 5.9° |
| C4 | C8 | N3 | H29 | 8.7° | 4.4° |
| O6 | S1 | N5 | H27 | 46.3° | 131.4° |
| C | C1 | O2 | N | 170.2° | 55.1° |
| C | C1 | O2 | C3 | 116.0° | 120.0° |
| C | C1 | O2 | C2 | 118.0° | 120.0° |
| C | C1 | C3 | O | 111.3° | 125.0° |
| C | C1 | C3 | C2 | 122.8° | 120.0° |
| C | C1 | C3 | O1 | 66.6° | 55.0° |
| C | C1 | C2 | H1 | 180.0° | 60.0° |
| C | C1 | C2 | H2 | 60.0° | 60.0° |
| C | C1 | C2 | H3 | 60.0° | 180.0° |
| C1 | C | H31 | H32 | 120.0° | 120.0° |
| C1 | C | H31 | H33 | 120.0° | 120.0° |
| C1 | C | H32 | H33 | 120.0° | 120.0° |
| O2 | N | C4 | C5 | 176.7° | 174.9° |
| N | O2 | C1 | C3 | 73.8° | 175.1° |
| N | O2 | C1 | C2 | 52.2° | 64.9° |
| C1 | O2 | N | C4 | 165.1° | 175.0° |
| O2 | C1 | C3 | O | 0.3° | 5.0° |
| O2 | C1 | C3 | C2 | 126.2° | 120.0° |
| O2 | C1 | C3 | O1 | 177.6° | 175.0° |
| O2 | C1 | C2 | H1 | 68.2° | 180.0° |
| O2 | C1 | C2 | H2 | 51.8° | 60.0° |
| O2 | C1 | C2 | H3 | 171.8° | 60.0° |
| O2 | C1 | C | H31 | 180.0° | 60.0° |
| O2 | C1 | C | H32 | 60.0° | 60.0° |
| O2 | C1 | C | H33 | 60.0° | 180.0° |
| N | C4 | C5 | C6 | 172.3° | 5.9° |
| N | C4 | C5 | N1 | 7.4° | 174.0° |
| C4 | C5 | C6 | N1 | 179.6° | 180.0° |
| C4 | C5 | C6 | S | 179.6° | 179.8° |
| C4 | C5 | N1 | C7 | 179.6° | 180.0° |
| C4 | C5 | C6 | H36 | 0.4° | 0.0° |
| C5 | C6 | S | H36 | 180.0° | 179.8° |
| C5 | C6 | S | C7 | 0.1° | 0.2° |
| C6 | C5 | N1 | C7 | 0.1° | 0.0° |
| S | C6 | C5 | N1 | 0.0° | 0.2° |
| C6 | S | C7 | N1 | 0.2° | 0.3° |
| C6 | S | C7 | N2 | 179.9° | 180.0° |
| O | C3 | C1 | O1 | 177.9° | 179.9° |
| O | C3 | C1 | C2 | 125.9° | 115.0° |
| O | C3 | O1 | H30 | 0.0° | 0.0° |
| C5 | N1 | C7 | S | 0.2° | 0.2° |
| C5 | N1 | C7 | N2 | 179.9° | 180.0° |
| N1 | C5 | C6 | H36 | 180.0° | 180.0° |
| C3 | C1 | C2 | H1 | 58.3° | 60.0° |
| C3 | C1 | C2 | H2 | 178.3° | 180.0° |
| C3 | C1 | C2 | H3 | 61.7° | 60.0° |
| C1 | C3 | O1 | H30 | 177.6° | 180.0° |
| C3 | C1 | C | H31 | 61.5° | 60.0° |
| C3 | C1 | C | H32 | 178.4° | 180.0° |
| C3 | C1 | C | H33 | 58.4° | 60.0° |
| C2 | C1 | C3 | O1 | 56.2° | 64.9° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C | H31 | 61.4° | 180.0° |
| C2 | C1 | C | H32 | 58.6° | 60.0° |
| C2 | C1 | C | H33 | 178.6° | 60.0° |
| S | C7 | N1 | N2 | 179.8° | 179.8° |
| S | C7 | N2 | H34 | 0.0° | 179.7° |
| S | C7 | N2 | H35 | 120.0° | 0.3° |
| C7 | S | C6 | H36 | 179.9° | 180.0° |
| N1 | C7 | N2 | H34 | 179.8° | 0.1° |
| N1 | C7 | N2 | H35 | 60.2° | 180.0° |
| C7 | N2 | H34 | H35 | 120.0° | 179.9° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C9 | C10 | H5 | 32.5° | 59.9° |
| H4 | C9 | C11 | H6 | 61.0° | 61.2° |
| H4 | C9 | N3 | H29 | 173.7° | 140.0° |
| H6 | C11 | C12 | H7 | 84.4° | 62.1° |
| H6 | C11 | C12 | H8 | 156.7° | 177.9° |
| H6 | C11 | N4 | H28 | 160.1° | 145.0° |
| H7 | C12 | C13 | H9 | 72.6° | 174.4° |
| H8 | C12 | C13 | H9 | 168.5° | 65.6° |
| H9 | C13 | C14 | H11 | 0.0° | 5.5° |
| H9 | C13 | C14 | H12 | 180.0° | 174.5° |
| H15 | C21 | C22 | H16 | 88.2° | 58.1° |
| H15 | C21 | O10 | H26 | 89.6° | 63.5° |
| H17 | C24 | C25 | H22 | 171.7° | 60.0° |
| H17 | C24 | C25 | H23 | 52.9° | 180.0° |
| H17 | C24 | C23 | H24 | 78.7° | 180.0° |
| H17 | C24 | C23 | H25 | 40.2° | 60.0° |
| H18 | C24 | C25 | H22 | 69.6° | 180.0° |
| H18 | C24 | C25 | H23 | 171.6° | 60.0° |
| H18 | C24 | C23 | H24 | 162.6° | 60.0° |
| H18 | C24 | C23 | H25 | 78.5° | 180.0° |
| H19 | C26 | H20 | H21 | 120.0° | 120.0° |
| H31 | C | H32 | H33 | 120.0° | 120.0° |
