4MW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C37 | C36 | sing | 1.51Å | 1.48Å | |
| C32 | C31 | sing | 1.51Å | 1.49Å | |
| S | C31 | sing | 1.75Å | 1.72Å | Aromatic |
| S | C30 | sing | 1.71Å | 1.71Å | Aromatic |
| C31 | C33 | doub | 1.32Å | 1.37Å | Aromatic |
| C36 | N7 | doub | 1.31Å | 1.34Å | Aromatic |
| C36 | N5 | sing | 1.35Å | 1.40Å | Aromatic |
| N7 | N6 | sing | 1.29Å | 1.36Å | Aromatic |
| C30 | N5 | sing | 1.40Å | 1.40Å | |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C35 | sing | 1.36Å | 1.39Å | Aromatic |
| C33 | C29 | sing | 1.45Å | 1.46Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.49Å | |
| N6 | C35 | doub | 1.30Å | 1.34Å | Aromatic |
| C35 | C21 | sing | 1.51Å | 1.48Å | |
| C29 | C22 | sing | 1.48Å | 1.48Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | N4 | sing | 1.46Å | 1.48Å | |
| C22 | N4 | doub | 1.29Å | 1.30Å | |
| C22 | C23 | sing | 1.48Å | 1.49Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C28 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| O6 | C19 | doub | 1.21Å | 1.22Å | |
| C19 | N3 | sing | 1.35Å | 1.39Å | |
| C27 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C18 | sing | 1.47Å | 1.49Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | CL | sing | 1.73Å | 1.72Å | |
| C18 | C17 | sing | 1.53Å | 1.57Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C | sing | 1.35Å | 1.40Å | |
| C | C1 | sing | 1.51Å | 1.56Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| O5 | C14 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.49Å | |
| C14 | N | sing | 1.35Å | 1.44Å | |
| C13 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| N | C8 | sing | 1.46Å | 1.48Å | |
| N | C7 | sing | 1.35Å | 1.44Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | sing | 1.51Å | 1.56Å | |
| C8 | C12 | sing | 1.53Å | 1.54Å | |
| O3 | C9 | doub | 1.21Å | 1.23Å | |
| C7 | O4 | doub | 1.22Å | 1.22Å | |
| C9 | N1 | sing | 1.34Å | 1.42Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N1 | C10 | sing | 1.34Å | 1.42Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C37 | H4 | sing | 1.09Å | 1.10Å | |
| C37 | H5 | sing | 1.09Å | 1.10Å | |
| C37 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.09Å | 1.10Å | |
| C32 | H8 | sing | 1.09Å | 1.10Å | |
| C32 | H9 | sing | 1.09Å | 1.10Å | |
| C34 | H10 | sing | 1.09Å | 1.10Å | |
| C34 | H11 | sing | 1.09Å | 1.10Å | |
| C34 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| N2 | H26 | sing | 0.97Å | 1.00Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C4 | H30 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| N1 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C37 | C36 | N7 | 126.4° | 126.6° |
| C37 | C36 | N5 | 125.8° | 126.6° |
| C36 | C37 | H4 | 109.5° | 109.5° |
| C36 | C37 | H5 | 109.4° | 109.4° |
| C36 | C37 | H6 | 109.5° | 109.5° |
| C32 | C31 | S | 119.4° | 124.6° |
| C32 | C31 | C33 | 127.6° | 124.6° |
| C31 | C32 | H7 | 109.5° | 109.5° |
| C31 | C32 | H8 | 109.5° | 109.5° |
| C31 | C32 | H9 | 109.4° | 109.5° |
| C31 | S | C30 | 91.5° | 92.6° |
| S | C31 | C33 | 112.9° | 110.7° |
| S | C30 | N5 | 121.5° | 125.0° |
| S | C30 | C29 | 112.9° | 111.0° |
| C31 | C33 | C29 | 111.7° | 113.9° |
| C31 | C33 | C34 | 123.8° | 123.1° |
| N7 | C36 | N5 | 107.7° | 106.8° |
| C36 | N7 | N6 | 109.6° | 110.0° |
| C36 | N5 | C30 | 131.0° | 129.0° |
| C36 | N5 | C35 | 105.6° | 106.5° |
| N7 | N6 | C35 | 108.1° | 109.7° |
| N5 | C30 | C29 | 125.6° | 124.0° |
| C30 | N5 | C35 | 123.3° | 124.6° |
| C30 | C29 | C33 | 111.0° | 111.7° |
| C30 | C29 | C22 | 120.6° | 124.8° |
| N5 | C35 | N6 | 108.9° | 107.1° |
| N5 | C35 | C21 | 121.7° | 125.0° |
| C29 | C33 | C34 | 124.5° | 123.0° |
| C33 | C29 | C22 | 128.3° | 123.5° |
| C33 | C34 | H10 | 109.5° | 109.5° |
| C33 | C34 | H11 | 109.4° | 109.5° |
| C33 | C34 | H12 | 109.5° | 109.4° |
| N6 | C35 | C21 | 129.3° | 127.9° |
| C35 | C21 | C20 | 113.1° | 109.5° |
| C35 | C21 | N4 | 107.3° | 109.1° |
| C35 | C21 | H3 | 108.4° | 109.6° |
| C29 | C22 | N4 | 125.6° | 125.9° |
| C29 | C22 | C23 | 118.0° | 117.0° |
| C20 | C21 | N4 | 111.7° | 109.5° |
| C21 | C20 | C19 | 109.5° | 109.5° |
| C21 | C20 | H1 | 109.5° | 109.4° |
| C21 | C20 | H2 | 109.5° | 109.5° |
| C20 | C21 | H3 | 107.7° | 109.5° |
| C21 | N4 | C22 | 119.9° | 122.5° |
| N4 | C21 | H3 | 108.4° | 109.5° |
| N4 | C22 | C23 | 115.9° | 117.1° |
| C22 | C23 | C28 | 119.6° | 120.1° |
| C22 | C23 | C24 | 120.8° | 120.1° |
| C20 | C19 | O6 | 122.1° | 120.0° |
| C20 | C19 | N3 | 115.4° | 120.0° |
| C19 | C20 | H1 | 109.5° | 109.4° |
| C19 | C20 | H2 | 109.5° | 109.5° |
| C23 | C28 | C27 | 120.8° | 119.9° |
| C28 | C23 | C24 | 119.3° | 119.8° |
| C23 | C28 | H13 | 119.6° | 120.1° |
| C28 | C27 | C26 | 119.1° | 120.2° |
| C27 | C28 | H13 | 119.6° | 120.1° |
| C28 | C27 | H14 | 120.4° | 119.9° |
| C23 | C24 | C25 | 120.3° | 119.9° |
| C23 | C24 | H16 | 119.9° | 120.1° |
| O6 | C19 | N3 | 122.5° | 120.0° |
| C19 | N3 | C18 | 123.1° | 120.0° |
| C19 | N3 | H17 | 118.5° | 120.0° |
| C27 | C26 | C25 | 121.5° | 120.2° |
| C27 | C26 | CL | 119.3° | 119.9° |
| C26 | C27 | H14 | 120.4° | 119.9° |
| N3 | C18 | C17 | 112.9° | 109.5° |
| C18 | N3 | H17 | 118.5° | 120.0° |
| N3 | C18 | H18 | 108.6° | 109.5° |
| N3 | C18 | H19 | 108.6° | 109.5° |
| C24 | C25 | C26 | 118.9° | 120.1° |
| C24 | C25 | H15 | 120.5° | 120.0° |
| C25 | C24 | H16 | 119.9° | 120.0° |
| C25 | C26 | CL | 119.2° | 119.9° |
| C26 | C25 | H15 | 120.5° | 119.9° |
| C18 | C17 | C16 | 111.3° | 109.5° |
| C17 | C18 | H18 | 108.6° | 109.4° |
| C17 | C18 | H19 | 108.6° | 109.5° |
| C18 | C17 | H20 | 109.0° | 109.4° |
| C18 | C17 | H21 | 109.0° | 109.5° |
| C17 | C16 | C15 | 112.7° | 109.5° |
| C16 | C17 | H20 | 109.0° | 109.5° |
| C16 | C17 | H21 | 109.0° | 109.4° |
| C17 | C16 | H22 | 108.6° | 109.5° |
| C17 | C16 | H23 | 108.7° | 109.5° |
| C16 | C15 | N2 | 112.9° | 109.5° |
| C15 | C16 | H22 | 108.7° | 109.5° |
| C15 | C16 | H23 | 108.7° | 109.5° |
| C16 | C15 | H24 | 108.6° | 109.4° |
| C16 | C15 | H25 | 108.6° | 109.4° |
| C15 | N2 | C | 125.3° | 120.0° |
| N2 | C15 | H24 | 108.6° | 109.5° |
| N2 | C15 | H25 | 108.6° | 109.5° |
| C15 | N2 | H26 | 117.4° | 120.0° |
| N2 | C | C1 | 116.2° | 120.0° |
| N2 | C | O | 123.6° | 120.0° |
| C | N2 | H26 | 117.4° | 120.0° |
| C1 | C | O | 120.3° | 120.0° |
| C | C1 | O1 | 107.0° | 109.5° |
| C | C1 | H27 | 110.1° | 109.5° |
| C | C1 | H28 | 110.1° | 109.5° |
| C1 | O1 | C2 | 115.0° | 117.0° |
| O1 | C1 | H27 | 110.1° | 109.5° |
| O1 | C1 | H28 | 110.1° | 109.5° |
| O1 | C2 | C3 | 118.4° | 120.2° |
| O1 | C2 | C13 | 122.9° | 120.3° |
| O5 | C14 | C13 | 129.5° | 125.7° |
| O5 | C14 | N | 124.4° | 125.7° |
| C3 | C2 | C13 | 118.6° | 119.5° |
| C2 | C3 | C4 | 120.1° | 120.4° |
| C2 | C3 | H31 | 120.0° | 119.8° |
| C2 | C13 | C14 | 131.6° | 134.3° |
| C2 | C13 | C6 | 119.9° | 119.7° |
| C3 | C4 | C5 | 121.7° | 120.5° |
| C3 | C4 | H30 | 119.1° | 119.7° |
| C4 | C3 | H31 | 120.0° | 119.8° |
| C13 | C14 | N | 106.1° | 108.7° |
| C14 | C13 | C6 | 108.6° | 106.0° |
| C14 | N | C8 | 122.8° | 124.5° |
| C14 | N | C7 | 110.6° | 111.0° |
| C13 | C6 | C5 | 121.9° | 119.9° |
| C13 | C6 | C7 | 108.9° | 105.8° |
| C4 | C5 | C6 | 117.8° | 119.9° |
| C4 | C5 | H29 | 121.1° | 120.0° |
| C5 | C4 | H30 | 119.1° | 119.8° |
| C8 | N | C7 | 126.5° | 124.5° |
| N | C8 | C9 | 113.8° | 109.5° |
| N | C8 | C12 | 109.9° | 109.5° |
| N | C8 | H32 | 108.3° | 109.5° |
| N | C7 | C6 | 105.8° | 108.6° |
| N | C7 | O4 | 125.2° | 125.7° |
| C5 | C6 | C7 | 129.2° | 134.4° |
| C6 | C5 | H29 | 121.1° | 120.1° |
| C6 | C7 | O4 | 129.0° | 125.7° |
| C9 | C8 | C12 | 109.5° | 109.2° |
| C8 | C9 | O3 | 123.6° | 119.4° |
| C8 | C9 | N1 | 117.5° | 121.3° |
| C9 | C8 | H32 | 107.5° | 109.5° |
| C8 | C12 | C11 | 109.7° | 108.6° |
| C12 | C8 | H32 | 107.6° | 109.6° |
| C8 | C12 | H33 | 109.4° | 109.6° |
| C8 | C12 | H34 | 109.4° | 109.6° |
| O3 | C9 | N1 | 118.9° | 119.3° |
| C9 | N1 | C10 | 124.5° | 122.6° |
| C9 | N1 | H37 | 117.7° | 118.7° |
| C12 | C11 | C10 | 111.2° | 109.1° |
| C11 | C12 | H33 | 109.4° | 109.6° |
| C11 | C12 | H34 | 109.4° | 109.6° |
| C12 | C11 | H35 | 109.0° | 109.5° |
| C12 | C11 | H36 | 109.0° | 109.6° |
| N1 | C10 | C11 | 117.9° | 121.3° |
| N1 | C10 | O2 | 119.3° | 119.4° |
| C10 | N1 | H37 | 117.8° | 118.7° |
| C11 | C10 | O2 | 122.9° | 119.3° |
| C10 | C11 | H35 | 109.0° | 109.5° |
| C10 | C11 | H36 | 109.0° | 109.5° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H4 | C37 | H5 | 109.5° | 109.5° |
| H4 | C37 | H6 | 109.5° | 109.5° |
| H5 | C37 | H6 | 109.5° | 109.4° |
| H7 | C32 | H8 | 109.5° | 109.4° |
| H7 | C32 | H9 | 109.5° | 109.5° |
| H8 | C32 | H9 | 109.5° | 109.4° |
| H10 | C34 | H11 | 109.5° | 109.5° |
| H10 | C34 | H12 | 109.4° | 109.5° |
| H11 | C34 | H12 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.4° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| H27 | C1 | H28 | 109.4° | 109.4° |
| H33 | C12 | H34 | 109.4° | 109.8° |
| H35 | C11 | H36 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C37 | C36 | N7 | N5 | 179.1° | 180.0° |
| C37 | C36 | N7 | N6 | 178.9° | 179.7° |
| C37 | C36 | N5 | C30 | 3.4° | 1.2° |
| C37 | C36 | N5 | C35 | 178.5° | 179.4° |
| C36 | C37 | H4 | H5 | 120.0° | 120.0° |
| C36 | C37 | H4 | H6 | 120.0° | 120.0° |
| C36 | C37 | H5 | H6 | 120.0° | 120.0° |
| C32 | C31 | S | C33 | 178.6° | 179.9° |
| C32 | C31 | S | C30 | 177.9° | 179.0° |
| C32 | C31 | C33 | C29 | 176.9° | 179.7° |
| C32 | C31 | C33 | C34 | 5.9° | 0.3° |
| C31 | C32 | H7 | H8 | 120.0° | 120.0° |
| C31 | C32 | H7 | H9 | 120.0° | 120.1° |
| C31 | C32 | H8 | H9 | 120.0° | 120.0° |
| C31 | S | C30 | N5 | 177.0° | 178.0° |
| C31 | S | C30 | C29 | 0.4° | 2.1° |
| S | C31 | C33 | C29 | 1.5° | 0.3° |
| S | C31 | C33 | C34 | 175.7° | 179.7° |
| S | C31 | C32 | H7 | 0.0° | 0.0° |
| S | C31 | C32 | H8 | 120.0° | 120.0° |
| S | C31 | C32 | H9 | 120.0° | 120.1° |
| C30 | S | C31 | C33 | 0.7° | 1.0° |
| S | C30 | N5 | C36 | 38.7° | 32.9° |
| S | C30 | N5 | C29 | 177.1° | 179.9° |
| S | C30 | N5 | C35 | 139.1° | 146.4° |
| S | C30 | C29 | C33 | 1.3° | 2.6° |
| S | C30 | C29 | C22 | 175.7° | 175.8° |
| C31 | C33 | C29 | C30 | 1.8° | 1.9° |
| C31 | C33 | C29 | C34 | 177.2° | 180.0° |
| C31 | C33 | C29 | C22 | 175.0° | 176.5° |
| C33 | C31 | C32 | H7 | 178.3° | 179.9° |
| C33 | C31 | C32 | H8 | 58.3° | 60.0° |
| C33 | C31 | C32 | H9 | 61.7° | 60.0° |
| C31 | C33 | C34 | H10 | 91.6° | 84.5° |
| C31 | C33 | C34 | H11 | 148.4° | 155.5° |
| C31 | C33 | C34 | H12 | 28.4° | 35.5° |
| N7 | C36 | N5 | C30 | 177.5° | 178.8° |
| N7 | C36 | N5 | C35 | 0.7° | 0.6° |
| C36 | N7 | N6 | C35 | 0.3° | 0.2° |
| N7 | C36 | C37 | H4 | 0.0° | 90.0° |
| N7 | C36 | C37 | H5 | 120.0° | 150.0° |
| N7 | C36 | C37 | H6 | 120.0° | 30.1° |
| N5 | C36 | N7 | N6 | 0.3° | 0.3° |
| C36 | N5 | C30 | C35 | 177.9° | 179.3° |
| C36 | N5 | C30 | C29 | 144.2° | 147.0° |
| C36 | N5 | C35 | N6 | 0.8° | 0.7° |
| C36 | N5 | C35 | C21 | 175.8° | 179.2° |
| N5 | C36 | C37 | H4 | 178.9° | 90.0° |
| N5 | C36 | C37 | H5 | 59.0° | 30.0° |
| N5 | C36 | C37 | H6 | 61.0° | 149.9° |
| N7 | N6 | C35 | N5 | 0.7° | 0.6° |
| N7 | N6 | C35 | C21 | 175.6° | 179.3° |
| N5 | C30 | C29 | C33 | 176.0° | 177.5° |
| C30 | N5 | C35 | N6 | 177.5° | 178.7° |
| C30 | N5 | C35 | C21 | 5.8° | 1.4° |
| N5 | C30 | C29 | C22 | 6.9° | 4.2° |
| C29 | C30 | N5 | C35 | 38.0° | 33.7° |
| C30 | C29 | C33 | C22 | 176.8° | 178.4° |
| C30 | C29 | C33 | C34 | 175.3° | 178.1° |
| C30 | C29 | C22 | N4 | 42.7° | 37.9° |
| C30 | C29 | C22 | C23 | 129.1° | 142.2° |
| N5 | C35 | N6 | C21 | 176.3° | 179.9° |
| N5 | C35 | C21 | C20 | 174.2° | 60.4° |
| N5 | C35 | C21 | N4 | 62.1° | 59.5° |
| N5 | C35 | C21 | H3 | 54.8° | 179.4° |
| C33 | C29 | C22 | N4 | 140.8° | 144.0° |
| C33 | C29 | C22 | C23 | 47.4° | 36.0° |
| C29 | C33 | C34 | H10 | 91.6° | 95.5° |
| C29 | C33 | C34 | H11 | 28.4° | 24.5° |
| C29 | C33 | C34 | H12 | 148.4° | 144.5° |
| C34 | C33 | C29 | C22 | 7.9° | 3.5° |
| C33 | C34 | H10 | H11 | 120.0° | 120.0° |
| C33 | C34 | H10 | H12 | 120.0° | 119.9° |
| C33 | C34 | H11 | H12 | 120.0° | 119.9° |
| N6 | C35 | C21 | C20 | 9.9° | 119.7° |
| N6 | C35 | C21 | N4 | 113.8° | 120.4° |
| N6 | C35 | C21 | H3 | 129.3° | 0.5° |
| C35 | C21 | C20 | N4 | 121.2° | 119.7° |
| C35 | C21 | C20 | H3 | 119.8° | 120.3° |
| C35 | C21 | N4 | H3 | 116.9° | 120.0° |
| C35 | C21 | N4 | C22 | 71.1° | 62.5° |
| C35 | C21 | C20 | C19 | 174.7° | 175.3° |
| C35 | C21 | C20 | H1 | 65.4° | 55.4° |
| C35 | C21 | C20 | H2 | 54.6° | 64.6° |
| C29 | C22 | N4 | C21 | 5.9° | 4.8° |
| C29 | C22 | N4 | C23 | 171.9° | 179.9° |
| C29 | C22 | C23 | C28 | 26.4° | 143.3° |
| C29 | C22 | C23 | C24 | 160.1° | 37.0° |
| C20 | C21 | N4 | H3 | 118.6° | 120.1° |
| C20 | C21 | N4 | C22 | 164.4° | 57.4° |
| C21 | C20 | C19 | H1 | 120.0° | 120.0° |
| C21 | C20 | C19 | H2 | 120.0° | 120.1° |
| C21 | C20 | C19 | O6 | 23.5° | 0.0° |
| C21 | C20 | C19 | N3 | 156.9° | 179.8° |
| C21 | C20 | H1 | H2 | 120.0° | 120.0° |
| C21 | N4 | C22 | C23 | 177.8° | 175.2° |
| N4 | C21 | C20 | C19 | 64.1° | 65.0° |
| N4 | C21 | C20 | H1 | 55.8° | 175.0° |
| N4 | C21 | C20 | H2 | 175.8° | 55.0° |
| N4 | C22 | C23 | C28 | 146.1° | 36.6° |
| N4 | C22 | C23 | C24 | 27.4° | 143.1° |
| C22 | N4 | C21 | H3 | 45.8° | 177.5° |
| C22 | C23 | C28 | C24 | 173.6° | 179.7° |
| C22 | C23 | C28 | C27 | 172.0° | 180.0° |
| C22 | C23 | C24 | C25 | 172.6° | 179.7° |
| C22 | C23 | C28 | H13 | 8.0° | 0.0° |
| C22 | C23 | C24 | H16 | 7.5° | 0.0° |
| C20 | C19 | O6 | N3 | 179.6° | 179.8° |
| C20 | C19 | N3 | C18 | 177.5° | 179.7° |
| C19 | C20 | H1 | H2 | 120.0° | 120.0° |
| C19 | C20 | C21 | H3 | 54.8° | 55.1° |
| C20 | C19 | N3 | H17 | 2.5° | 0.2° |
| C23 | C28 | C27 | H13 | 180.0° | 180.0° |
| C23 | C28 | C27 | C26 | 1.3° | 0.1° |
| C28 | C23 | C24 | C25 | 1.0° | 0.6° |
| C23 | C28 | C27 | H14 | 178.7° | 180.0° |
| C28 | C23 | C24 | H16 | 179.0° | 179.7° |
| C27 | C28 | C23 | C24 | 1.6° | 0.3° |
| C28 | C27 | C26 | H14 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.4° | 0.1° |
| C28 | C27 | C26 | CL | 177.8° | 180.0° |
| C23 | C24 | C25 | H16 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.1° | 0.6° |
| C24 | C23 | C28 | H13 | 178.4° | 179.7° |
| C23 | C24 | C25 | H15 | 179.9° | 179.7° |
| O6 | C19 | N3 | C18 | 2.1° | 0.1° |
| O6 | C19 | C20 | H1 | 143.5° | 120.0° |
| O6 | C19 | C20 | H2 | 96.5° | 120.0° |
| O6 | C19 | N3 | H17 | 177.9° | 180.0° |
| C19 | N3 | C18 | H17 | 180.0° | 179.9° |
| C19 | N3 | C18 | C17 | 170.9° | 179.9° |
| N3 | C19 | C20 | H1 | 36.9° | 59.8° |
| N3 | C19 | C20 | H2 | 83.1° | 60.2° |
| C19 | N3 | C18 | H18 | 68.6° | 60.0° |
| C19 | N3 | C18 | H19 | 50.4° | 60.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.2° |
| C27 | C26 | C25 | CL | 178.2° | 179.9° |
| C26 | C27 | C28 | H13 | 178.7° | 179.9° |
| C27 | C26 | C25 | H15 | 179.8° | 180.0° |
| N3 | C18 | C17 | H18 | 120.5° | 120.0° |
| N3 | C18 | C17 | H19 | 120.5° | 120.0° |
| N3 | C18 | C17 | C16 | 169.2° | 180.0° |
| N3 | C18 | H18 | H19 | 118.5° | 120.1° |
| N3 | C18 | C17 | H20 | 70.5° | 60.0° |
| N3 | C18 | C17 | H21 | 48.9° | 60.0° |
| C24 | C25 | C26 | H15 | 180.0° | 179.7° |
| C24 | C25 | C26 | CL | 178.4° | 179.7° |
| C25 | C26 | C27 | H14 | 179.6° | 180.0° |
| C26 | C25 | C24 | H16 | 179.9° | 179.7° |
| CL | C26 | C27 | H14 | 2.2° | 0.1° |
| CL | C26 | C25 | H15 | 1.6° | 0.1° |
| C18 | C17 | C16 | H20 | 120.3° | 119.9° |
| C18 | C17 | C16 | H21 | 120.3° | 120.0° |
| C18 | C17 | C16 | C15 | 168.7° | 180.0° |
| C17 | C18 | N3 | H17 | 9.1° | 0.0° |
| C17 | C18 | H18 | H19 | 118.4° | 120.0° |
| C18 | C17 | H20 | H21 | 119.2° | 120.0° |
| C18 | C17 | C16 | H22 | 70.8° | 60.0° |
| C18 | C17 | C16 | H23 | 48.2° | 59.9° |
| C17 | C16 | C15 | H22 | 120.5° | 120.0° |
| C17 | C16 | C15 | H23 | 120.5° | 120.0° |
| C17 | C16 | C15 | N2 | 131.3° | 180.0° |
| C16 | C17 | C18 | H18 | 48.7° | 60.0° |
| C16 | C17 | C18 | H19 | 70.3° | 60.0° |
| C16 | C17 | H20 | H21 | 119.2° | 120.0° |
| C17 | C16 | H22 | H23 | 118.5° | 120.0° |
| C17 | C16 | C15 | H24 | 108.2° | 60.0° |
| C17 | C16 | C15 | H25 | 10.8° | 60.0° |
| C16 | C15 | N2 | H24 | 120.5° | 120.0° |
| C16 | C15 | N2 | H25 | 120.5° | 120.0° |
| C16 | C15 | N2 | C | 102.8° | 180.0° |
| C15 | C16 | C17 | H20 | 48.4° | 60.0° |
| C15 | C16 | C17 | H21 | 71.0° | 60.0° |
| C15 | C16 | H22 | H23 | 118.5° | 120.0° |
| C16 | C15 | H24 | H25 | 118.5° | 119.9° |
| C16 | C15 | N2 | H26 | 77.2° | 0.0° |
| C15 | N2 | C | H26 | 180.0° | 180.0° |
| C15 | N2 | C | C1 | 179.6° | 180.0° |
| C15 | N2 | C | O | 0.8° | 0.0° |
| N2 | C15 | C16 | H22 | 10.8° | 60.0° |
| N2 | C15 | C16 | H23 | 108.2° | 60.0° |
| N2 | C15 | H24 | H25 | 118.4° | 120.0° |
| N2 | C | C1 | O | 179.7° | 180.0° |
| N2 | C | C1 | O1 | 177.5° | 180.0° |
| C | N2 | C15 | H24 | 17.7° | 60.0° |
| C | N2 | C15 | H25 | 136.7° | 60.1° |
| N2 | C | C1 | H27 | 62.8° | 59.9° |
| N2 | C | C1 | H28 | 57.9° | 60.0° |
| C | C1 | O1 | H27 | 119.6° | 120.0° |
| C | C1 | O1 | H28 | 119.6° | 120.0° |
| C | C1 | O1 | C2 | 137.6° | 180.0° |
| C1 | C | N2 | H26 | 0.4° | 0.0° |
| C | C1 | H27 | H28 | 121.1° | 119.9° |
| O | C | C1 | O1 | 2.1° | 0.0° |
| O | C | N2 | H26 | 179.2° | 180.0° |
| O | C | C1 | H27 | 117.5° | 120.0° |
| O | C | C1 | H28 | 121.7° | 120.1° |
| C1 | O1 | C2 | C3 | 16.1° | 0.0° |
| C1 | O1 | C2 | C13 | 165.2° | 179.7° |
| O1 | C1 | H27 | H28 | 121.1° | 120.0° |
| O1 | C2 | C3 | C13 | 178.8° | 179.7° |
| O1 | C2 | C3 | C4 | 178.4° | 179.7° |
| O1 | C2 | C13 | C14 | 1.7° | 0.0° |
| O1 | C2 | C13 | C6 | 178.2° | 180.0° |
| C2 | O1 | C1 | H27 | 18.0° | 60.0° |
| C2 | O1 | C1 | H28 | 102.7° | 60.0° |
| O1 | C2 | C3 | H31 | 1.6° | 0.0° |
| O5 | C14 | C13 | C2 | 0.3° | 0.1° |
| O5 | C14 | C13 | N | 179.9° | 180.0° |
| O5 | C14 | C13 | C6 | 179.9° | 180.0° |
| O5 | C14 | N | C8 | 1.0° | 0.0° |
| O5 | C14 | N | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.7° |
| C3 | C2 | C13 | C14 | 179.6° | 179.7° |
| C3 | C2 | C13 | C6 | 0.6° | 0.2° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | H30 | 180.0° | 179.7° |
| C13 | C2 | C3 | C4 | 0.3° | 0.6° |
| C2 | C13 | C14 | C6 | 179.9° | 179.9° |
| C2 | C13 | C14 | N | 179.7° | 180.0° |
| C2 | C13 | C6 | C5 | 0.4° | 0.1° |
| C2 | C13 | C6 | C7 | 179.6° | 180.0° |
| C13 | C2 | C3 | H31 | 179.6° | 179.7° |
| C3 | C4 | C5 | H30 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H29 | 179.9° | 179.7° |
| C13 | C14 | N | C8 | 178.9° | 180.0° |
| C13 | C14 | N | C7 | 0.0° | 0.0° |
| C14 | C13 | C6 | C5 | 179.7° | 180.0° |
| C14 | C13 | C6 | C7 | 0.3° | 0.0° |
| N | C14 | C13 | C6 | 0.2° | 0.0° |
| C14 | N | C8 | C7 | 178.8° | 180.0° |
| C14 | N | C7 | C6 | 0.2° | 0.0° |
| C14 | N | C8 | C9 | 146.9° | 120.0° |
| C14 | N | C8 | C12 | 89.9° | 120.3° |
| C14 | N | C7 | O4 | 178.9° | 180.0° |
| C14 | N | C8 | H32 | 27.5° | 0.1° |
| C13 | C6 | C5 | C4 | 0.1° | 0.0° |
| C13 | C6 | C7 | N | 0.3° | 0.0° |
| C13 | C6 | C5 | C7 | 180.0° | 180.0° |
| C13 | C6 | C7 | O4 | 178.7° | 180.0° |
| C13 | C6 | C5 | H29 | 179.9° | 180.0° |
| C4 | C5 | C6 | H29 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H31 | 180.0° | 179.7° |
| C8 | N | C7 | C6 | 179.1° | 180.0° |
| N | C8 | C9 | C12 | 123.4° | 119.9° |
| N | C8 | C9 | H32 | 119.9° | 120.1° |
| N | C8 | C12 | H32 | 117.8° | 120.2° |
| N | C8 | C9 | O3 | 29.4° | 31.0° |
| C8 | N | C7 | O4 | 0.0° | 0.0° |
| N | C8 | C9 | N1 | 151.4° | 149.0° |
| N | C8 | C12 | C11 | 177.1° | 175.5° |
| N | C8 | C12 | H33 | 57.0° | 64.8° |
| N | C8 | C12 | H34 | 62.9° | 55.8° |
| N | C7 | C6 | C5 | 179.7° | 180.0° |
| N | C7 | C6 | O4 | 179.1° | 180.0° |
| C7 | N | C8 | C9 | 34.3° | 60.0° |
| C7 | N | C8 | C12 | 88.9° | 59.7° |
| C7 | N | C8 | H32 | 153.7° | 179.9° |
| C5 | C6 | C7 | O4 | 1.3° | 0.1° |
| C6 | C5 | C4 | H30 | 179.8° | 180.0° |
| C7 | C6 | C5 | H29 | 0.1° | 0.0° |
| C9 | C8 | C12 | H32 | 116.5° | 119.9° |
| C8 | C9 | O3 | N1 | 179.2° | 180.0° |
| C9 | C8 | C12 | C11 | 57.3° | 55.6° |
| C8 | C9 | N1 | C10 | 0.6° | 0.5° |
| C9 | C8 | C12 | H33 | 177.3° | 175.3° |
| C9 | C8 | C12 | H34 | 62.8° | 64.1° |
| C8 | C9 | N1 | H37 | 179.4° | 179.5° |
| C12 | C8 | C9 | O3 | 152.8° | 150.9° |
| C12 | C8 | C9 | N1 | 28.0° | 29.1° |
| C8 | C12 | C11 | H33 | 120.1° | 119.7° |
| C8 | C12 | C11 | H34 | 120.1° | 119.8° |
| C8 | C12 | C11 | C10 | 59.3° | 55.6° |
| C8 | C12 | H33 | H34 | 119.9° | 120.5° |
| C8 | C12 | C11 | H35 | 61.0° | 64.2° |
| C8 | C12 | C11 | H36 | 179.5° | 175.5° |
| O3 | C9 | N1 | C10 | 178.7° | 179.5° |
| O3 | C9 | C8 | H32 | 90.6° | 89.1° |
| O3 | C9 | N1 | H37 | 1.3° | 0.5° |
| C9 | N1 | C10 | H37 | 180.0° | 180.0° |
| C9 | N1 | C10 | C11 | 0.3° | 0.5° |
| C9 | N1 | C10 | O2 | 179.5° | 179.4° |
| N1 | C9 | C8 | H32 | 88.7° | 90.9° |
| C12 | C11 | C10 | N1 | 30.5° | 29.1° |
| C12 | C11 | C10 | H35 | 120.3° | 119.9° |
| C12 | C11 | C10 | H36 | 120.3° | 119.9° |
| C12 | C11 | C10 | O2 | 149.3° | 150.9° |
| C11 | C12 | C8 | H32 | 59.3° | 64.3° |
| C11 | C12 | H33 | H34 | 119.9° | 120.4° |
| C12 | C11 | H35 | H36 | 119.2° | 120.2° |
| N1 | C10 | C11 | O2 | 179.8° | 180.0° |
| N1 | C10 | C11 | H35 | 89.7° | 90.8° |
| N1 | C10 | C11 | H36 | 150.8° | 149.0° |
| C10 | C11 | C12 | H33 | 179.3° | 175.4° |
| C10 | C11 | C12 | H34 | 60.8° | 64.1° |
| C10 | C11 | H35 | H36 | 119.2° | 120.1° |
| C11 | C10 | N1 | H37 | 179.7° | 179.5° |
| O2 | C10 | C11 | H35 | 90.4° | 89.3° |
| O2 | C10 | C11 | H36 | 29.0° | 31.0° |
| O2 | C10 | N1 | H37 | 0.5° | 0.6° |
| H1 | C20 | C21 | H3 | 174.8° | 64.9° |
| H2 | C20 | C21 | H3 | 65.2° | 175.1° |
| H4 | C37 | H5 | H6 | 120.0° | 120.0° |
| H7 | C32 | H8 | H9 | 120.0° | 120.0° |
| H10 | C34 | H11 | H12 | 120.0° | 120.1° |
| H13 | C28 | C27 | H14 | 1.3° | 0.0° |
| H15 | C25 | C24 | H16 | 0.1° | 0.0° |
| H17 | N3 | C18 | H18 | 111.4° | 119.9° |
| H17 | N3 | C18 | H19 | 129.6° | 120.1° |
| H18 | C18 | C17 | H20 | 169.0° | 180.0° |
| H18 | C18 | C17 | H21 | 71.6° | 59.9° |
| H19 | C18 | C17 | H20 | 50.0° | 60.0° |
| H19 | C18 | C17 | H21 | 169.4° | 179.9° |
| H20 | C17 | C16 | H22 | 168.9° | 179.9° |
| H20 | C17 | C16 | H23 | 72.1° | 60.0° |
| H21 | C17 | C16 | H22 | 49.5° | 60.0° |
| H21 | C17 | C16 | H23 | 168.5° | 180.0° |
| H22 | C16 | C15 | H24 | 131.3° | 180.0° |
| H22 | C16 | C15 | H25 | 109.7° | 60.0° |
| H23 | C16 | C15 | H24 | 12.2° | 60.1° |
| H23 | C16 | C15 | H25 | 131.3° | 180.0° |
| H24 | C15 | N2 | H26 | 162.3° | 120.0° |
| H25 | C15 | N2 | H26 | 43.3° | 120.0° |
| H29 | C5 | C4 | H30 | 0.2° | 0.0° |
| H30 | C4 | C3 | H31 | 0.0° | 0.0° |
| H32 | C8 | C12 | H33 | 60.8° | 55.4° |
| H32 | C8 | C12 | H34 | 179.3° | 176.0° |
| H33 | C12 | C11 | H35 | 59.0° | 55.5° |
| H33 | C12 | C11 | H36 | 60.4° | 64.8° |
| H34 | C12 | C11 | H35 | 178.9° | 176.0° |
| H34 | C12 | C11 | H36 | 59.5° | 55.7° |
