J6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.51Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.31Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.51Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.52Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.81Å | |
| S1 | N2 | sing | 1.66Å | 1.70Å | |
| S1 | O1 | doub | 1.42Å | 1.47Å | |
| S1 | O2 | doub | 1.42Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| N2 | C10 | sing | 1.48Å | 1.45Å | |
| C7 | C8 | sing | 1.50Å | 1.51Å | |
| C8 | N3 | sing | 1.33Å | 1.46Å | |
| C8 | O3 | doub | 1.21Å | 1.19Å | |
| N3 | C9 | sing | 1.46Å | 1.47Å | |
| N3 | C11 | sing | 1.46Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.48Å | |
| C12 | O4 | doub | 1.21Å | 1.19Å | |
| C12 | N4 | sing | 1.35Å | 1.43Å | |
| N4 | C13 | sing | 1.47Å | 1.43Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | N5 | sing | 1.36Å | 1.43Å | |
| C14 | N6 | doub | 1.30Å | 1.38Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.31Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.51Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.30Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.34Å | |
| C19 | C20 | sing | 1.38Å | 1.51Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.31Å | Aromatic |
| C20 | F2 | sing | 1.35Å | 1.37Å | |
| N5 | C22 | sing | 1.35Å | 1.36Å | |
| N5 | C29 | sing | 1.40Å | 1.44Å | |
| C22 | C23 | sing | 1.47Å | 1.48Å | |
| C22 | O5 | doub | 1.22Å | 1.40Å | |
| C23 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N6 | sing | 1.36Å | 1.39Å | |
| C24 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.31Å | Aromatic |
| C29 | C34 | sing | 1.39Å | 1.51Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.50Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.31Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.52Å | Aromatic |
| C32 | S2 | sing | 1.76Å | 1.80Å | |
| C33 | C34 | doub | 1.38Å | 1.31Å | Aromatic |
| S2 | N7 | sing | 1.66Å | 1.71Å | |
| S2 | O6 | doub | 1.42Å | 1.49Å | |
| S2 | O8 | doub | 1.42Å | 1.47Å | |
| N7 | C35 | sing | 1.47Å | 1.46Å | |
| N7 | C38 | sing | 1.47Å | 1.46Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C36 | O7 | sing | 1.43Å | 1.39Å | |
| O7 | C37 | sing | 1.43Å | 1.39Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H25 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H27 | sing | 1.08Å | 1.08Å | |
| C33 | H28 | sing | 1.08Å | 1.08Å | |
| C34 | H29 | sing | 1.08Å | 1.08Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H34 | sing | 1.09Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 119.9° |
| C1 | C2 | C3 | 120.3° | 119.8° |
| C1 | C2 | N1 | 120.1° | 120.1° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.5° | 120.1° |
| C1 | C6 | H4 | 120.3° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.1° |
| C3 | C2 | N1 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C2 | N1 | H6 | 109.5° | 120.0° |
| C2 | N1 | H5 | 109.4° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C3 | C4 | H3 | 120.1° | 119.9° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C4 | C5 | S1 | 119.7° | 119.9° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C6 | C5 | S1 | 119.9° | 119.9° |
| C5 | C6 | H4 | 120.2° | 119.9° |
| C5 | S1 | N2 | 106.8° | 107.2° |
| C5 | S1 | O1 | 110.9° | 106.4° |
| C5 | S1 | O2 | 112.6° | 106.4° |
| N2 | S1 | O1 | 111.6° | 106.4° |
| N2 | S1 | O2 | 111.6° | 106.4° |
| S1 | N2 | C7 | 116.0° | 121.4° |
| S1 | N2 | C10 | 119.9° | 121.5° |
| O1 | S1 | O2 | 103.4° | 123.2° |
| C7 | N2 | C10 | 122.9° | 117.1° |
| N2 | C7 | C8 | 112.7° | 108.9° |
| N2 | C7 | H7 | 108.7° | 109.6° |
| N2 | C7 | H8 | 108.6° | 109.7° |
| N2 | C10 | C9 | 109.3° | 107.9° |
| N2 | C10 | H12 | 109.5° | 109.8° |
| N2 | C10 | H11 | 109.5° | 109.7° |
| C7 | C8 | N3 | 119.7° | 123.0° |
| C7 | C8 | O3 | 118.6° | 118.5° |
| C8 | C7 | H7 | 108.7° | 109.6° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| N3 | C8 | O3 | 121.7° | 118.4° |
| C8 | N3 | C9 | 121.7° | 124.5° |
| C8 | N3 | C11 | 121.1° | 117.8° |
| C9 | N3 | C11 | 117.0° | 117.7° |
| N3 | C9 | C10 | 112.8° | 110.8° |
| N3 | C9 | H9 | 108.6° | 109.2° |
| N3 | C9 | H10 | 108.6° | 109.2° |
| N3 | C11 | C12 | 108.8° | 109.4° |
| N3 | C11 | H14 | 109.6° | 109.5° |
| N3 | C11 | H13 | 109.7° | 109.5° |
| C9 | C10 | H12 | 109.5° | 110.1° |
| C9 | C10 | H11 | 109.5° | 109.6° |
| C10 | C9 | H9 | 108.6° | 109.3° |
| C10 | C9 | H10 | 108.6° | 109.2° |
| C11 | C12 | O4 | 121.4° | 120.0° |
| C11 | C12 | N4 | 117.7° | 120.0° |
| C12 | C11 | H14 | 109.7° | 109.4° |
| C12 | C11 | H13 | 109.6° | 109.4° |
| O4 | C12 | N4 | 120.8° | 120.0° |
| C12 | N4 | C13 | 119.4° | 120.0° |
| C12 | N4 | H15 | 120.3° | 120.0° |
| N4 | C13 | C14 | 101.4° | 109.5° |
| N4 | C13 | C15 | 109.2° | 109.4° |
| N4 | C13 | H16 | 113.4° | 109.4° |
| C13 | N4 | H15 | 120.3° | 119.9° |
| C14 | C13 | C15 | 108.9° | 109.5° |
| C13 | C14 | N5 | 118.2° | 118.3° |
| C13 | C14 | N6 | 119.3° | 118.3° |
| C14 | C13 | H16 | 111.8° | 109.5° |
| C13 | C15 | C16 | 109.7° | 109.5° |
| C15 | C13 | H16 | 111.7° | 109.5° |
| C13 | C15 | H18 | 109.4° | 109.5° |
| C13 | C15 | H17 | 109.4° | 109.4° |
| N5 | C14 | N6 | 122.0° | 123.3° |
| C14 | N5 | C22 | 119.8° | 120.6° |
| C14 | N5 | C29 | 119.6° | 119.7° |
| C14 | N6 | C24 | 119.2° | 121.6° |
| C15 | C16 | C17 | 119.5° | 120.0° |
| C15 | C16 | C21 | 120.6° | 120.0° |
| C16 | C15 | H18 | 109.4° | 109.5° |
| C16 | C15 | H17 | 109.4° | 109.5° |
| C17 | C16 | C21 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C16 | C17 | H19 | 120.1° | 120.0° |
| C16 | C21 | C20 | 119.8° | 120.0° |
| C16 | C21 | H21 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.8° | 119.9° |
| C17 | C18 | F1 | 119.6° | 120.1° |
| C18 | C17 | H19 | 120.1° | 119.9° |
| C19 | C18 | F1 | 119.5° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C19 | C20 | F2 | 119.7° | 120.0° |
| C20 | C19 | H20 | 120.0° | 120.0° |
| C21 | C20 | F2 | 120.5° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C22 | N5 | C29 | 119.2° | 119.7° |
| N5 | C22 | C23 | 119.3° | 117.4° |
| N5 | C22 | O5 | 118.1° | 121.3° |
| N5 | C29 | C30 | 117.8° | 120.1° |
| N5 | C29 | C34 | 121.4° | 120.0° |
| C23 | C22 | O5 | 122.6° | 121.3° |
| C22 | C23 | C24 | 118.4° | 118.0° |
| C22 | C23 | C25 | 122.0° | 121.9° |
| C24 | C23 | C25 | 119.6° | 120.1° |
| C23 | C24 | N6 | 121.1° | 119.1° |
| C23 | C24 | C28 | 119.4° | 119.3° |
| C23 | C25 | C26 | 120.1° | 119.5° |
| C23 | C25 | H22 | 119.9° | 120.3° |
| N6 | C24 | C28 | 119.5° | 121.6° |
| C24 | C28 | C27 | 119.8° | 119.7° |
| C24 | C28 | H25 | 120.1° | 120.2° |
| C25 | C26 | C27 | 120.3° | 120.6° |
| C25 | C26 | H23 | 119.9° | 119.7° |
| C26 | C25 | H22 | 119.9° | 120.2° |
| C26 | C27 | C28 | 120.8° | 120.8° |
| C27 | C26 | H23 | 119.9° | 119.7° |
| C26 | C27 | H24 | 119.6° | 119.6° |
| C27 | C28 | H25 | 120.1° | 120.1° |
| C28 | C27 | H24 | 119.6° | 119.6° |
| C30 | C29 | C34 | 120.8° | 119.9° |
| C29 | C30 | C31 | 120.1° | 120.0° |
| C29 | C30 | H26 | 119.9° | 120.0° |
| C29 | C34 | C33 | 119.2° | 120.0° |
| C29 | C34 | H29 | 120.4° | 120.1° |
| C30 | C31 | C32 | 119.6° | 120.0° |
| C31 | C30 | H26 | 120.0° | 120.0° |
| C30 | C31 | H27 | 120.2° | 120.0° |
| C31 | C32 | C33 | 120.6° | 120.2° |
| C31 | C32 | S2 | 118.6° | 119.9° |
| C32 | C31 | H27 | 120.2° | 120.0° |
| C33 | C32 | S2 | 120.4° | 119.9° |
| C32 | C33 | C34 | 119.6° | 120.0° |
| C32 | C33 | H28 | 120.2° | 120.0° |
| C32 | S2 | N7 | 107.4° | 107.2° |
| C32 | S2 | O6 | 112.6° | 106.3° |
| C32 | S2 | O8 | 110.3° | 106.4° |
| C34 | C33 | H28 | 120.2° | 120.0° |
| C33 | C34 | H29 | 120.4° | 120.0° |
| N7 | S2 | O6 | 113.1° | 106.4° |
| N7 | S2 | O8 | 111.5° | 106.4° |
| S2 | N7 | C35 | 117.0° | 121.0° |
| S2 | N7 | C38 | 119.8° | 121.0° |
| O6 | S2 | O8 | 102.0° | 123.2° |
| C35 | N7 | C38 | 122.5° | 118.0° |
| N7 | C35 | C36 | 112.7° | 108.4° |
| N7 | C35 | H31 | 108.6° | 109.7° |
| N7 | C35 | H32 | 108.6° | 109.6° |
| N7 | C38 | C37 | 111.6° | 108.6° |
| N7 | C38 | H38 | 109.0° | 109.7° |
| N7 | C38 | H37 | 108.9° | 109.7° |
| C35 | C36 | O7 | 111.8° | 109.2° |
| C36 | C35 | H31 | 108.7° | 109.7° |
| C36 | C35 | H32 | 108.6° | 109.7° |
| C35 | C36 | H33 | 108.9° | 109.6° |
| C35 | C36 | H34 | 108.9° | 109.5° |
| C36 | O7 | C37 | 109.4° | 114.2° |
| O7 | C36 | H33 | 108.9° | 109.5° |
| O7 | C36 | H34 | 108.9° | 109.5° |
| O7 | C37 | C38 | 111.3° | 109.3° |
| O7 | C37 | H35 | 109.0° | 109.5° |
| O7 | C37 | H36 | 109.0° | 109.5° |
| C38 | C37 | H35 | 109.0° | 109.6° |
| C38 | C37 | H36 | 109.0° | 109.4° |
| C37 | C38 | H38 | 109.0° | 109.6° |
| C37 | C38 | H37 | 109.0° | 109.5° |
| H6 | N1 | H5 | 109.5° | 120.0° |
| H7 | C7 | H8 | 109.4° | 109.6° |
| H12 | C10 | H11 | 109.5° | 109.7° |
| H18 | C15 | H17 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.4° | 109.1° |
| H14 | C11 | H13 | 109.4° | 109.5° |
| H31 | C35 | H32 | 109.5° | 109.8° |
| H33 | C36 | H34 | 109.5° | 109.5° |
| H35 | C37 | H36 | 109.4° | 109.6° |
| H38 | C38 | H37 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | N1 | 179.1° | 179.7° |
| C1 | C2 | C3 | C4 | 1.6° | 0.6° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C1 | C2 | N1 | H6 | 180.0° | 5.4° |
| C1 | C2 | N1 | H5 | 60.0° | 174.3° |
| C2 | C1 | C6 | H4 | 178.0° | 180.0° |
| C1 | C2 | C3 | H2 | 178.4° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.3° |
| C6 | C1 | C2 | N1 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 5.6° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | S1 | 177.6° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 2.1° | 0.6° |
| C3 | C2 | N1 | H6 | 0.9° | 174.8° |
| C3 | C2 | N1 | H5 | 119.1° | 5.5° |
| C2 | C3 | C4 | H3 | 177.9° | 179.7° |
| C3 | C2 | C1 | H1 | 178.5° | 180.0° |
| N1 | C2 | C3 | C4 | 179.3° | 179.7° |
| C2 | N1 | H6 | H5 | 120.0° | 179.7° |
| N1 | C2 | C1 | H1 | 0.6° | 0.2° |
| N1 | C2 | C3 | H2 | 0.7° | 0.3° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 5.5° | 0.3° |
| C3 | C4 | C5 | S1 | 177.6° | 179.7° |
| C4 | C5 | C6 | S1 | 172.0° | 179.9° |
| C4 | C5 | S1 | N2 | 93.4° | 94.6° |
| C4 | C5 | S1 | O1 | 28.3° | 151.9° |
| C4 | C5 | S1 | O2 | 143.7° | 18.9° |
| C4 | C5 | C6 | H4 | 174.4° | 180.0° |
| C5 | C4 | C3 | H2 | 177.9° | 180.0° |
| C6 | C5 | S1 | N2 | 78.6° | 85.5° |
| C6 | C5 | S1 | O1 | 159.6° | 28.1° |
| C6 | C5 | S1 | O2 | 44.2° | 161.0° |
| C6 | C5 | C4 | H3 | 174.5° | 180.0° |
| C5 | C6 | C1 | H1 | 178.1° | 179.8° |
| C5 | S1 | N2 | O1 | 121.4° | 113.6° |
| C5 | S1 | N2 | O2 | 123.5° | 113.5° |
| C5 | S1 | O1 | O2 | 121.0° | 123.0° |
| C5 | S1 | N2 | C7 | 76.9° | 95.6° |
| C5 | S1 | N2 | C10 | 91.2° | 84.6° |
| S1 | C5 | C4 | H3 | 2.4° | 0.1° |
| S1 | C5 | C6 | H4 | 2.4° | 0.1° |
| N2 | S1 | O1 | O2 | 120.1° | 122.9° |
| S1 | N2 | C7 | C10 | 167.6° | 179.7° |
| S1 | N2 | C7 | C8 | 165.2° | 137.3° |
| S1 | N2 | C10 | C9 | 141.1° | 118.4° |
| S1 | N2 | C7 | H7 | 74.3° | 102.9° |
| S1 | N2 | C7 | H8 | 44.7° | 17.5° |
| S1 | N2 | C10 | H12 | 21.1° | 121.6° |
| S1 | N2 | C10 | H11 | 99.0° | 1.0° |
| O1 | S1 | N2 | C7 | 44.5° | 17.9° |
| O1 | S1 | N2 | C10 | 147.5° | 161.8° |
| O2 | S1 | N2 | C7 | 159.7° | 150.8° |
| O2 | S1 | N2 | C10 | 32.3° | 28.9° |
| N2 | C7 | C8 | H7 | 120.5° | 119.9° |
| N2 | C7 | C8 | H8 | 120.5° | 119.9° |
| N2 | C7 | C8 | N3 | 0.4° | 12.8° |
| N2 | C7 | C8 | O3 | 180.0° | 167.3° |
| C7 | N2 | C10 | C9 | 51.8° | 61.9° |
| N2 | C7 | H7 | H8 | 118.5° | 120.4° |
| C7 | N2 | C10 | H12 | 171.7° | 58.2° |
| C7 | N2 | C10 | H11 | 68.2° | 178.7° |
| C10 | N2 | C7 | C8 | 27.1° | 43.0° |
| N2 | C10 | C9 | N3 | 48.4° | 47.1° |
| N2 | C10 | C9 | H12 | 119.9° | 119.8° |
| N2 | C10 | C9 | H11 | 120.0° | 119.4° |
| C10 | N2 | C7 | H7 | 93.4° | 76.9° |
| C10 | N2 | C7 | H8 | 147.6° | 162.8° |
| N2 | C10 | H12 | H11 | 120.1° | 120.6° |
| N2 | C10 | C9 | H9 | 168.9° | 73.2° |
| N2 | C10 | C9 | H10 | 72.1° | 167.4° |
| C7 | C8 | N3 | O3 | 179.6° | 179.9° |
| C7 | C8 | N3 | C9 | 2.5° | 4.3° |
| C7 | C8 | N3 | C11 | 176.2° | 175.9° |
| C8 | C7 | H7 | H8 | 118.5° | 120.2° |
| C8 | N3 | C9 | C11 | 174.0° | 179.8° |
| C8 | N3 | C9 | C10 | 27.3° | 22.2° |
| C8 | N3 | C11 | C12 | 57.4° | 86.1° |
| N3 | C8 | C7 | H7 | 120.1° | 107.1° |
| N3 | C8 | C7 | H8 | 120.8° | 132.7° |
| C8 | N3 | C9 | H9 | 147.8° | 98.3° |
| C8 | N3 | C9 | H10 | 93.3° | 142.5° |
| C8 | N3 | C11 | H14 | 62.5° | 33.8° |
| C8 | N3 | C11 | H13 | 177.3° | 153.9° |
| O3 | C8 | N3 | C9 | 178.0° | 175.7° |
| O3 | C8 | N3 | C11 | 4.2° | 4.1° |
| O3 | C8 | C7 | H7 | 59.5° | 72.8° |
| O3 | C8 | C7 | H8 | 59.6° | 47.4° |
| N3 | C9 | C10 | H9 | 120.5° | 120.4° |
| N3 | C9 | C10 | H10 | 120.5° | 120.3° |
| C9 | N3 | C11 | C12 | 128.5° | 93.6° |
| N3 | C9 | C10 | H12 | 168.3° | 72.7° |
| N3 | C9 | C10 | H11 | 71.6° | 166.5° |
| N3 | C9 | H9 | H10 | 118.4° | 119.3° |
| C9 | N3 | C11 | H14 | 111.6° | 146.4° |
| C9 | N3 | C11 | H13 | 8.6° | 26.3° |
| C11 | N3 | C9 | C10 | 158.7° | 158.0° |
| N3 | C11 | C12 | H14 | 119.9° | 120.0° |
| N3 | C11 | C12 | H13 | 119.9° | 120.0° |
| N3 | C11 | C12 | O4 | 23.4° | 3.1° |
| N3 | C11 | C12 | N4 | 156.5° | 176.9° |
| C11 | N3 | C9 | H9 | 38.2° | 81.5° |
| C11 | N3 | C9 | H10 | 80.8° | 37.7° |
| N3 | C11 | H14 | H13 | 120.3° | 120.1° |
| C9 | C10 | H12 | H11 | 120.1° | 120.7° |
| C10 | C9 | H9 | H10 | 118.5° | 119.4° |
| C11 | C12 | O4 | N4 | 179.9° | 180.0° |
| C11 | C12 | N4 | C13 | 176.2° | 175.2° |
| C12 | C11 | H14 | H13 | 120.3° | 120.0° |
| C11 | C12 | N4 | H15 | 3.8° | 4.8° |
| O4 | C12 | N4 | C13 | 3.9° | 4.8° |
| O4 | C12 | C11 | H14 | 143.2° | 116.8° |
| O4 | C12 | C11 | H13 | 96.6° | 123.2° |
| O4 | C12 | N4 | H15 | 176.1° | 175.2° |
| C12 | N4 | C13 | H15 | 180.0° | 180.0° |
| C12 | N4 | C13 | C14 | 105.8° | 134.6° |
| C12 | N4 | C13 | C15 | 139.4° | 105.3° |
| C12 | N4 | C13 | H16 | 14.1° | 14.7° |
| N4 | C12 | C11 | H14 | 36.7° | 63.2° |
| N4 | C12 | C11 | H13 | 83.5° | 56.8° |
| N4 | C13 | C14 | C15 | 115.0° | 120.0° |
| N4 | C13 | C14 | H16 | 121.1° | 120.0° |
| N4 | C13 | C15 | H16 | 126.2° | 120.0° |
| N4 | C13 | C14 | N5 | 155.5° | 143.4° |
| N4 | C13 | C14 | N6 | 32.5° | 37.1° |
| N4 | C13 | C15 | C16 | 82.1° | 65.0° |
| N4 | C13 | C15 | H18 | 38.0° | 55.1° |
| N4 | C13 | C15 | H17 | 157.9° | 175.0° |
| C14 | C13 | C15 | H16 | 124.0° | 120.0° |
| C13 | C14 | N5 | N6 | 171.7° | 179.5° |
| C14 | C13 | C15 | C16 | 168.1° | 175.0° |
| C13 | C14 | N5 | C22 | 178.6° | 180.0° |
| C13 | C14 | N5 | C29 | 15.0° | 0.0° |
| C13 | C14 | N6 | C24 | 176.5° | 179.7° |
| C14 | C13 | C15 | H18 | 71.9° | 64.9° |
| C14 | C13 | C15 | H17 | 48.0° | 55.0° |
| C14 | C13 | N4 | H15 | 74.1° | 45.4° |
| C15 | C13 | C14 | N5 | 89.5° | 96.6° |
| C15 | C13 | C14 | N6 | 82.4° | 82.9° |
| C13 | C15 | C16 | H18 | 120.0° | 120.1° |
| C13 | C15 | C16 | H17 | 120.0° | 120.0° |
| C13 | C15 | C16 | C17 | 80.5° | 90.0° |
| C13 | C15 | C16 | C21 | 97.3° | 90.0° |
| C13 | C15 | H18 | H17 | 119.9° | 119.9° |
| C15 | C13 | N4 | H15 | 40.7° | 74.7° |
| C14 | N5 | C22 | C29 | 166.4° | 179.9° |
| C14 | N5 | C22 | C23 | 5.1° | 0.1° |
| C14 | N5 | C22 | O5 | 174.9° | 179.8° |
| N5 | C14 | N6 | C24 | 4.9° | 0.8° |
| C14 | N5 | C29 | C30 | 78.9° | 107.2° |
| C14 | N5 | C29 | C34 | 101.6° | 73.0° |
| N5 | C14 | C13 | H16 | 34.4° | 23.4° |
| N6 | C14 | N5 | C22 | 6.9° | 0.5° |
| N6 | C14 | N5 | C29 | 173.3° | 179.5° |
| C14 | N6 | C24 | C23 | 1.5° | 0.5° |
| C14 | N6 | C24 | C28 | 179.7° | 180.0° |
| N6 | C14 | C13 | H16 | 153.6° | 157.1° |
| C15 | C16 | C17 | C21 | 177.7° | 179.9° |
| C15 | C16 | C17 | C18 | 177.9° | 180.0° |
| C15 | C16 | C21 | C20 | 178.0° | 179.5° |
| C16 | C15 | C13 | H16 | 44.1° | 55.0° |
| C16 | C15 | H18 | H17 | 119.9° | 120.0° |
| C15 | C16 | C17 | H19 | 2.1° | 0.2° |
| C15 | C16 | C21 | H21 | 2.0° | 0.4° |
| C16 | C17 | C18 | H19 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.5° | 0.2° |
| C16 | C17 | C18 | F1 | 178.6° | 179.8° |
| C17 | C16 | C21 | C20 | 0.3° | 0.6° |
| C17 | C16 | C15 | H18 | 39.6° | 30.1° |
| C17 | C16 | C15 | H17 | 159.5° | 150.0° |
| C17 | C16 | C21 | H21 | 179.7° | 179.5° |
| C21 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C21 | C20 | C19 | 0.6° | 0.8° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | F2 | 178.3° | 180.0° |
| C21 | C16 | C15 | H18 | 142.7° | 150.0° |
| C21 | C16 | C15 | H17 | 22.8° | 30.0° |
| C21 | C16 | C17 | H19 | 179.8° | 179.7° |
| C17 | C18 | C19 | F1 | 179.1° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C17 | C18 | C19 | H20 | 179.2° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.9° | 0.5° |
| C18 | C19 | C20 | F2 | 178.0° | 179.8° |
| C19 | C18 | C17 | H19 | 179.5° | 180.0° |
| F1 | C18 | C19 | C20 | 178.3° | 180.0° |
| F1 | C18 | C17 | H19 | 1.4° | 0.0° |
| F1 | C18 | C19 | H20 | 1.7° | 0.1° |
| C19 | C20 | C21 | F2 | 178.9° | 179.2° |
| C19 | C20 | C21 | H21 | 179.4° | 179.3° |
| C21 | C20 | C19 | H20 | 179.1° | 179.5° |
| F2 | C20 | C21 | H21 | 1.7° | 0.0° |
| F2 | C20 | C19 | H20 | 2.0° | 0.3° |
| N5 | C22 | C23 | O5 | 180.0° | 179.7° |
| N5 | C22 | C23 | C24 | 1.8° | 0.3° |
| N5 | C22 | C23 | C25 | 177.3° | 179.7° |
| C22 | N5 | C29 | C30 | 87.5° | 72.7° |
| C22 | N5 | C29 | C34 | 91.9° | 107.0° |
| C29 | N5 | C22 | C23 | 171.6° | 180.0° |
| C29 | N5 | C22 | O5 | 8.4° | 0.3° |
| N5 | C29 | C30 | C34 | 179.4° | 179.7° |
| N5 | C29 | C30 | C31 | 177.7° | 180.0° |
| N5 | C29 | C34 | C33 | 178.5° | 179.7° |
| N5 | C29 | C30 | H26 | 2.3° | 0.0° |
| N5 | C29 | C34 | H29 | 1.5° | 0.0° |
| C22 | C23 | C24 | C25 | 179.1° | 180.0° |
| C22 | C23 | C24 | N6 | 0.1° | 0.0° |
| C22 | C23 | C24 | C28 | 178.8° | 179.5° |
| C22 | C23 | C25 | C26 | 177.8° | 180.0° |
| C22 | C23 | C25 | H22 | 2.2° | 0.0° |
| O5 | C22 | C23 | C24 | 178.2° | 180.0° |
| O5 | C22 | C23 | C25 | 2.7° | 0.0° |
| C23 | C24 | N6 | C28 | 178.9° | 179.5° |
| C24 | C23 | C25 | C26 | 1.3° | 0.1° |
| C23 | C24 | C28 | C27 | 0.8° | 1.1° |
| C23 | C24 | C28 | H25 | 179.2° | 179.5° |
| C24 | C23 | C25 | H22 | 178.7° | 180.0° |
| C25 | C23 | C24 | N6 | 179.2° | 180.0° |
| C25 | C23 | C24 | C28 | 0.3° | 0.5° |
| C23 | C25 | C26 | H22 | 180.0° | 180.0° |
| C23 | C25 | C26 | C27 | 1.3° | 0.0° |
| C23 | C25 | C26 | H23 | 178.8° | 179.4° |
| N6 | C24 | C28 | C27 | 178.1° | 179.4° |
| N6 | C24 | C28 | H25 | 1.9° | 0.0° |
| C24 | C28 | C27 | C26 | 0.9° | 1.2° |
| C24 | C28 | C27 | H25 | 180.0° | 179.4° |
| C24 | C28 | C27 | H24 | 179.2° | 178.9° |
| C25 | C26 | C27 | H23 | 180.0° | 179.5° |
| C25 | C26 | C27 | C28 | 0.2° | 0.6° |
| C25 | C26 | C27 | H24 | 179.8° | 179.4° |
| C26 | C27 | C28 | H24 | 180.0° | 180.0° |
| C26 | C27 | C28 | H25 | 179.2° | 179.4° |
| C27 | C26 | C25 | H22 | 178.8° | 180.0° |
| C28 | C27 | C26 | H23 | 179.8° | 180.0° |
| C29 | C30 | C31 | H26 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.6° | 0.0° |
| C30 | C29 | C34 | C33 | 2.1° | 0.5° |
| C29 | C30 | C31 | H27 | 179.5° | 180.0° |
| C30 | C29 | C34 | H29 | 177.9° | 179.8° |
| C34 | C29 | C30 | C31 | 2.9° | 0.3° |
| C29 | C34 | C33 | C32 | 1.0° | 0.5° |
| C29 | C34 | C33 | H29 | 180.0° | 179.7° |
| C34 | C29 | C30 | H26 | 177.1° | 179.8° |
| C29 | C34 | C33 | H28 | 179.0° | 179.7° |
| C30 | C31 | C32 | H27 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 2.5° | 0.0° |
| C30 | C31 | C32 | S2 | 175.0° | 180.0° |
| C31 | C32 | C33 | S2 | 172.3° | 180.0° |
| C31 | C32 | C33 | C34 | 3.3° | 0.2° |
| C31 | C32 | S2 | N7 | 87.4° | 94.6° |
| C31 | C32 | S2 | O6 | 147.5° | 151.9° |
| C31 | C32 | S2 | O8 | 34.3° | 19.0° |
| C32 | C31 | C30 | H26 | 179.5° | 180.0° |
| C31 | C32 | C33 | H28 | 176.7° | 180.0° |
| C32 | C33 | C34 | H28 | 180.0° | 179.8° |
| C33 | C32 | S2 | N7 | 85.1° | 85.4° |
| C33 | C32 | S2 | O6 | 40.0° | 28.1° |
| C33 | C32 | S2 | O8 | 153.2° | 161.0° |
| C33 | C32 | C31 | H27 | 177.4° | 180.0° |
| C32 | C33 | C34 | H29 | 179.0° | 179.8° |
| S2 | C32 | C33 | C34 | 175.7° | 179.7° |
| C32 | S2 | N7 | O6 | 124.9° | 113.5° |
| C32 | S2 | N7 | O8 | 120.9° | 113.6° |
| C32 | S2 | O6 | O8 | 118.2° | 122.9° |
| C32 | S2 | N7 | C35 | 81.5° | 95.1° |
| C32 | S2 | N7 | C38 | 89.3° | 85.1° |
| S2 | C32 | C31 | H27 | 5.0° | 0.0° |
| S2 | C32 | C33 | H28 | 4.3° | 0.1° |
| N7 | S2 | O6 | O8 | 119.8° | 123.0° |
| S2 | N7 | C35 | C38 | 170.6° | 179.8° |
| S2 | N7 | C35 | C36 | 173.1° | 129.5° |
| S2 | N7 | C38 | C37 | 171.0° | 129.5° |
| S2 | N7 | C35 | H31 | 66.4° | 110.8° |
| S2 | N7 | C35 | H32 | 52.7° | 9.8° |
| S2 | N7 | C38 | H38 | 50.7° | 9.8° |
| S2 | N7 | C38 | H37 | 68.6° | 110.8° |
| O6 | S2 | N7 | C35 | 153.6° | 18.4° |
| O6 | S2 | N7 | C38 | 35.5° | 161.5° |
| O8 | S2 | N7 | C35 | 39.4° | 151.3° |
| O8 | S2 | N7 | C38 | 149.7° | 28.5° |
| N7 | C35 | C36 | H31 | 120.5° | 119.7° |
| N7 | C35 | C36 | H32 | 120.5° | 119.6° |
| N7 | C35 | C36 | O7 | 38.2° | 52.3° |
| C35 | N7 | C38 | C37 | 18.7° | 50.3° |
| N7 | C35 | H31 | H32 | 118.5° | 120.5° |
| N7 | C35 | C36 | H33 | 158.5° | 172.3° |
| N7 | C35 | C36 | H34 | 82.2° | 67.6° |
| C35 | N7 | C38 | H38 | 139.0° | 170.0° |
| C35 | N7 | C38 | H37 | 101.7° | 69.3° |
| C38 | N7 | C35 | C36 | 16.3° | 50.4° |
| N7 | C38 | C37 | O7 | 43.3° | 52.1° |
| N7 | C38 | C37 | H38 | 120.3° | 119.8° |
| N7 | C38 | C37 | H37 | 120.3° | 119.8° |
| C38 | N7 | C35 | H31 | 104.2° | 69.4° |
| C38 | N7 | C35 | H32 | 136.8° | 170.0° |
| N7 | C38 | C37 | H35 | 163.5° | 172.1° |
| N7 | C38 | C37 | H36 | 77.0° | 67.7° |
| N7 | C38 | H38 | H37 | 119.0° | 120.6° |
| C35 | C36 | O7 | H33 | 120.3° | 120.0° |
| C35 | C36 | O7 | H34 | 120.4° | 119.9° |
| C35 | C36 | O7 | C37 | 65.9° | 62.6° |
| C36 | C35 | H31 | H32 | 118.5° | 120.6° |
| C35 | C36 | H33 | H34 | 119.0° | 120.1° |
| C36 | O7 | C37 | C38 | 68.9° | 62.4° |
| O7 | C36 | C35 | H31 | 82.3° | 67.4° |
| O7 | C36 | C35 | H32 | 158.6° | 172.0° |
| O7 | C36 | H33 | H34 | 118.9° | 120.1° |
| C36 | O7 | C37 | H35 | 170.8° | 177.5° |
| C36 | O7 | C37 | H36 | 51.4° | 57.3° |
| O7 | C37 | C38 | H35 | 120.3° | 120.0° |
| O7 | C37 | C38 | H36 | 120.3° | 119.8° |
| C37 | O7 | C36 | H33 | 173.8° | 177.4° |
| C37 | O7 | C36 | H34 | 54.5° | 57.4° |
| O7 | C37 | H35 | H36 | 119.2° | 120.1° |
| O7 | C37 | C38 | H38 | 163.6° | 171.9° |
| O7 | C37 | C38 | H37 | 77.1° | 67.7° |
| C38 | C37 | H35 | H36 | 119.1° | 120.0° |
| C37 | C38 | H38 | H37 | 119.1° | 120.3° |
| H3 | C4 | C3 | H2 | 2.1° | 0.3° |
| H4 | C6 | C1 | H1 | 2.0° | 0.3° |
| H12 | C10 | C9 | H9 | 71.2° | 166.9° |
| H12 | C10 | C9 | H10 | 47.8° | 47.6° |
| H11 | C10 | C9 | H9 | 48.9° | 46.2° |
| H11 | C10 | C9 | H10 | 167.9° | 73.2° |
| H16 | C13 | C15 | H18 | 164.2° | 175.0° |
| H16 | C13 | C15 | H17 | 75.9° | 65.1° |
| H16 | C13 | N4 | H15 | 165.9° | 165.3° |
| H23 | C26 | C25 | H22 | 1.2° | 0.5° |
| H23 | C26 | C27 | H24 | 0.2° | 0.0° |
| H25 | C28 | C27 | H24 | 0.8° | 0.5° |
| H26 | C30 | C31 | H27 | 0.5° | 0.0° |
| H28 | C33 | C34 | H29 | 1.0° | 0.0° |
| H31 | C35 | C36 | H33 | 38.0° | 52.6° |
| H31 | C35 | C36 | H34 | 157.3° | 172.7° |
| H32 | C35 | C36 | H33 | 81.0° | 68.1° |
| H32 | C35 | C36 | H34 | 38.3° | 52.1° |
| H35 | C37 | C38 | H38 | 76.1° | 68.1° |
| H35 | C37 | C38 | H37 | 43.2° | 52.3° |
| H36 | C37 | C38 | H38 | 43.3° | 52.0° |
| H36 | C37 | C38 | H37 | 162.6° | 172.5° |
