TJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C5 | S | sing | 1.81Å | 1.75Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N2 | sing | 1.66Å | 1.63Å | |
| C6 | N2 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| O3 | C2 | doub | 1.21Å | 1.23Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C16 | C11 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | C17 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C20 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C25 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| N4 | C24 | sing | 1.33Å | 1.34Å | Aromatic |
| C23 | N3 | sing | 1.46Å | 1.45Å | |
| N5 | C26 | doub | 1.33Å | 1.33Å | Aromatic |
| C24 | N3 | sing | 1.38Å | 1.34Å | |
| C24 | C27 | doub | 1.41Å | 1.42Å | Aromatic |
| C26 | C27 | sing | 1.41Å | 1.39Å | Aromatic |
| C26 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | C29 | sing | 1.40Å | 1.42Å | |
| N7 | N6 | sing | 1.40Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | N6 | doub | 1.30Å | 1.31Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C20 | H32 | sing | 1.08Å | 1.08Å | |
| C21 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.08Å | 1.08Å | |
| C28 | H37 | sing | 1.08Å | 1.08Å | |
| N | H38 | sing | 0.97Å | 1.00Å | |
| N3 | H39 | sing | 0.97Å | 1.00Å | |
| C34 | H40 | sing | 1.08Å | 1.08Å | |
| C33 | H41 | sing | 1.08Å | 1.08Å | |
| C32 | H42 | sing | 1.08Å | 1.08Å | |
| C31 | H43 | sing | 1.08Å | 1.08Å | |
| C30 | H44 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | C5 | 108.4° | 110.6° |
| O2 | S | O1 | 118.7° | 121.0° |
| O2 | S | N2 | 107.0° | 104.3° |
| C5 | S | O1 | 108.4° | 110.5° |
| C5 | S | N2 | 106.8° | 104.5° |
| S | C5 | H6 | 109.5° | 109.5° |
| S | C5 | H7 | 109.5° | 109.5° |
| S | C5 | H8 | 109.5° | 109.5° |
| O1 | S | N2 | 107.0° | 104.3° |
| S | N2 | C6 | 116.9° | 120.6° |
| S | N2 | C4 | 117.1° | 120.6° |
| N2 | C6 | C7 | 111.3° | 108.8° |
| C6 | N2 | C4 | 113.5° | 118.7° |
| N2 | C6 | H9 | 109.0° | 109.6° |
| N2 | C6 | H10 | 109.0° | 109.6° |
| C6 | C7 | C8 | 110.5° | 109.3° |
| C7 | C6 | H9 | 109.0° | 109.6° |
| C7 | C6 | H10 | 109.0° | 109.6° |
| C6 | C7 | H11 | 109.2° | 109.5° |
| C6 | C7 | H12 | 109.2° | 109.5° |
| N2 | C4 | C3 | 113.3° | 108.8° |
| N2 | C4 | H4 | 108.5° | 109.6° |
| N2 | C4 | H5 | 108.5° | 109.7° |
| C7 | C8 | C3 | 110.9° | 109.5° |
| C8 | C7 | H11 | 109.2° | 109.5° |
| C8 | C7 | H12 | 109.2° | 109.5° |
| C7 | C8 | H13 | 109.1° | 109.5° |
| C7 | C8 | H14 | 109.1° | 109.5° |
| C4 | C3 | C8 | 109.8° | 109.4° |
| C4 | C3 | N1 | 109.5° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.5° |
| C3 | C4 | H4 | 108.5° | 109.6° |
| C3 | C4 | H5 | 108.5° | 109.6° |
| C8 | C3 | N1 | 110.9° | 109.5° |
| C8 | C3 | H3 | 108.6° | 109.5° |
| C3 | C8 | H13 | 109.1° | 109.5° |
| C3 | C8 | H14 | 109.1° | 109.5° |
| C3 | N1 | C2 | 123.4° | 120.0° |
| C3 | N1 | H2 | 118.3° | 120.0° |
| N1 | C3 | H3 | 109.4° | 109.5° |
| O3 | C2 | N1 | 123.2° | 120.0° |
| O3 | C2 | C1 | 120.6° | 120.0° |
| N1 | C2 | C1 | 116.1° | 120.0° |
| C2 | N1 | H2 | 118.3° | 120.0° |
| C2 | C1 | C9 | 112.4° | 109.5° |
| C2 | C1 | N | 107.5° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C9 | C1 | N | 110.3° | 109.5° |
| C1 | C9 | C10 | 111.4° | 109.5° |
| C9 | C1 | H1 | 108.5° | 109.5° |
| C1 | C9 | H15 | 109.0° | 109.5° |
| C1 | C9 | H16 | 109.0° | 109.4° |
| C1 | N | C | 121.9° | 120.0° |
| N | C1 | H1 | 109.6° | 109.4° |
| C1 | N | H38 | 119.1° | 120.0° |
| C9 | C10 | C11 | 116.8° | 109.5° |
| C10 | C9 | H15 | 109.0° | 109.4° |
| C10 | C9 | H16 | 109.0° | 109.5° |
| C9 | C10 | H17 | 107.6° | 109.5° |
| C9 | C10 | H18 | 107.6° | 109.5° |
| C10 | C11 | C16 | 110.7° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C11 | C10 | H17 | 107.6° | 109.5° |
| C11 | C10 | H18 | 107.6° | 109.5° |
| C10 | C11 | H19 | 107.9° | 109.5° |
| C11 | C16 | C15 | 112.7° | 109.5° |
| C16 | C11 | C12 | 109.4° | 109.5° |
| C16 | C11 | H19 | 108.0° | 109.5° |
| C11 | C16 | H28 | 108.7° | 109.4° |
| C11 | C16 | H29 | 108.7° | 109.5° |
| C16 | C15 | C14 | 110.8° | 109.4° |
| C16 | C15 | H26 | 109.1° | 109.5° |
| C16 | C15 | H27 | 109.2° | 109.4° |
| C15 | C16 | H28 | 108.7° | 109.5° |
| C15 | C16 | H29 | 108.6° | 109.5° |
| N | C | O | 122.2° | 120.1° |
| N | C | C17 | 116.5° | 120.0° |
| C | N | H38 | 119.0° | 120.0° |
| C11 | C12 | C13 | 111.8° | 109.5° |
| C12 | C11 | H19 | 108.0° | 109.5° |
| C11 | C12 | H20 | 108.9° | 109.5° |
| C11 | C12 | H21 | 108.9° | 109.4° |
| C15 | C14 | C13 | 110.5° | 109.5° |
| C15 | C14 | H24 | 109.2° | 109.5° |
| C15 | C14 | H25 | 109.2° | 109.4° |
| C14 | C15 | H26 | 109.2° | 109.5° |
| C14 | C15 | H27 | 109.1° | 109.4° |
| O | C | C17 | 121.3° | 120.0° |
| C | C17 | C20 | 121.0° | 120.2° |
| C | C17 | C18 | 120.6° | 120.2° |
| C12 | C13 | C14 | 110.8° | 109.4° |
| C13 | C12 | H20 | 108.9° | 109.5° |
| C13 | C12 | H21 | 108.9° | 109.5° |
| C12 | C13 | H22 | 109.1° | 109.5° |
| C12 | C13 | H23 | 109.1° | 109.5° |
| C17 | C20 | C21 | 120.7° | 119.9° |
| C20 | C17 | C18 | 118.4° | 119.7° |
| C17 | C20 | H32 | 119.7° | 120.1° |
| C20 | C21 | C22 | 120.9° | 120.1° |
| C21 | C20 | H32 | 119.6° | 120.1° |
| C20 | C21 | H33 | 119.6° | 119.9° |
| C17 | C18 | C19 | 120.6° | 119.9° |
| C17 | C18 | H30 | 119.7° | 120.0° |
| C14 | C13 | H22 | 109.2° | 109.5° |
| C14 | C13 | H23 | 109.1° | 109.5° |
| C13 | C14 | H24 | 109.2° | 109.5° |
| C13 | C14 | H25 | 109.2° | 109.5° |
| C21 | C22 | C19 | 118.4° | 120.3° |
| C21 | C22 | C23 | 120.4° | 119.8° |
| C22 | C21 | H33 | 119.5° | 119.9° |
| C18 | C19 | C22 | 121.0° | 120.1° |
| C19 | C18 | H30 | 119.7° | 120.1° |
| C18 | C19 | H31 | 119.5° | 120.0° |
| N4 | C25 | N5 | 129.0° | 122.6° |
| C25 | N4 | C24 | 116.7° | 121.2° |
| N4 | C25 | H36 | 115.5° | 118.7° |
| C25 | N5 | C26 | 112.5° | 120.7° |
| N5 | C25 | H36 | 115.5° | 118.7° |
| C19 | C22 | C23 | 121.1° | 119.9° |
| C22 | C19 | H31 | 119.5° | 119.9° |
| C22 | C23 | N3 | 112.1° | 109.5° |
| C22 | C23 | H34 | 108.8° | 109.4° |
| C22 | C23 | H35 | 108.8° | 109.5° |
| N4 | C24 | N3 | 117.9° | 120.8° |
| N4 | C24 | C27 | 120.9° | 118.4° |
| C23 | N3 | C24 | 122.6° | 120.0° |
| N3 | C23 | H34 | 108.8° | 109.4° |
| N3 | C23 | H35 | 108.8° | 109.5° |
| C23 | N3 | H39 | 106.1° | 120.0° |
| N5 | C26 | C27 | 126.1° | 118.8° |
| N5 | C26 | N7 | 126.6° | 134.7° |
| N3 | C24 | C27 | 121.1° | 120.8° |
| C24 | N3 | H39 | 106.1° | 120.0° |
| C24 | C27 | C26 | 114.7° | 118.3° |
| C24 | C27 | C28 | 140.6° | 134.7° |
| C27 | C26 | N7 | 107.2° | 106.5° |
| C26 | C27 | C28 | 104.7° | 107.0° |
| C26 | N7 | C29 | 130.5° | 125.9° |
| C26 | N7 | N6 | 110.1° | 108.2° |
| C33 | C34 | C29 | 119.7° | 119.9° |
| C34 | C33 | C32 | 120.4° | 120.1° |
| C33 | C34 | H40 | 120.2° | 120.0° |
| C34 | C33 | H41 | 119.8° | 120.0° |
| C34 | C29 | N7 | 120.1° | 120.0° |
| C34 | C29 | C30 | 119.9° | 119.9° |
| C29 | C34 | H40 | 120.1° | 120.1° |
| C33 | C32 | C31 | 119.9° | 120.1° |
| C32 | C33 | H41 | 119.8° | 119.9° |
| C33 | C32 | H42 | 120.1° | 119.9° |
| C27 | C28 | N6 | 111.4° | 108.6° |
| C27 | C28 | H37 | 124.3° | 125.8° |
| C29 | N7 | N6 | 119.3° | 125.9° |
| N7 | C29 | C30 | 120.0° | 120.0° |
| N7 | N6 | C28 | 106.5° | 109.6° |
| C29 | C30 | C31 | 119.8° | 119.9° |
| C29 | C30 | H44 | 120.1° | 120.1° |
| C32 | C31 | C30 | 120.4° | 120.1° |
| C31 | C32 | H42 | 120.0° | 120.0° |
| C32 | C31 | H43 | 119.8° | 120.0° |
| N6 | C28 | H37 | 124.3° | 125.7° |
| C30 | C31 | H43 | 119.8° | 119.9° |
| C31 | C30 | H44 | 120.1° | 120.1° |
| H4 | C4 | H5 | 109.5° | 109.6° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.6° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.4° |
| H20 | C12 | H21 | 109.4° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.4° | 109.6° |
| H28 | C16 | H29 | 109.5° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | C5 | O1 | 130.1° | 136.8° |
| O2 | S | C5 | N2 | 115.0° | 111.6° |
| O2 | S | O1 | N2 | 121.1° | 116.7° |
| O2 | S | N2 | C6 | 6.7° | 26.1° |
| O2 | S | N2 | C4 | 146.3° | 153.9° |
| O2 | S | C5 | H6 | 180.0° | 68.4° |
| O2 | S | C5 | H7 | 60.0° | 51.6° |
| O2 | S | C5 | H8 | 60.0° | 171.6° |
| C5 | S | O1 | N2 | 114.8° | 111.7° |
| C5 | S | N2 | C6 | 122.6° | 90.0° |
| C5 | S | N2 | C4 | 97.8° | 90.0° |
| S | C5 | H6 | H7 | 120.0° | 120.0° |
| S | C5 | H6 | H8 | 120.0° | 120.0° |
| S | C5 | H7 | H8 | 120.0° | 120.1° |
| O1 | S | N2 | C6 | 121.5° | 154.0° |
| O1 | S | N2 | C4 | 18.1° | 26.1° |
| O1 | S | C5 | H6 | 50.0° | 68.4° |
| O1 | S | C5 | H7 | 70.1° | 171.6° |
| O1 | S | C5 | H8 | 170.0° | 51.6° |
| S | N2 | C6 | C4 | 141.1° | 180.0° |
| S | N2 | C6 | C7 | 165.5° | 126.3° |
| S | N2 | C4 | C3 | 166.3° | 126.4° |
| S | N2 | C4 | H4 | 73.1° | 6.6° |
| S | N2 | C4 | H5 | 45.7° | 113.8° |
| N2 | S | C5 | H6 | 65.0° | 180.0° |
| N2 | S | C5 | H7 | 175.0° | 60.0° |
| N2 | S | C5 | H8 | 55.0° | 60.0° |
| S | N2 | C6 | H9 | 45.2° | 113.8° |
| S | N2 | C6 | H10 | 74.2° | 6.6° |
| N2 | C6 | C7 | H9 | 120.3° | 119.8° |
| N2 | C6 | C7 | H10 | 120.3° | 119.8° |
| N2 | C6 | C7 | C8 | 55.5° | 54.7° |
| C6 | N2 | C4 | C3 | 52.7° | 53.6° |
| C6 | N2 | C4 | H4 | 67.9° | 173.4° |
| C6 | N2 | C4 | H5 | 173.3° | 66.2° |
| N2 | C6 | H9 | H10 | 119.2° | 120.3° |
| N2 | C6 | C7 | H11 | 64.7° | 65.3° |
| N2 | C6 | C7 | H12 | 175.6° | 174.6° |
| C7 | C6 | N2 | C4 | 53.5° | 53.6° |
| C6 | C7 | C8 | H11 | 120.1° | 120.0° |
| C6 | C7 | C8 | H12 | 120.1° | 119.9° |
| C6 | C7 | C8 | C3 | 57.2° | 61.4° |
| C7 | C6 | H9 | H10 | 119.1° | 120.3° |
| C6 | C7 | H11 | H12 | 119.5° | 120.1° |
| C6 | C7 | C8 | H13 | 177.4° | 58.7° |
| C6 | C7 | C8 | H14 | 63.0° | 178.6° |
| N2 | C4 | C3 | H4 | 120.6° | 119.8° |
| N2 | C4 | C3 | H5 | 120.6° | 119.9° |
| N2 | C4 | C3 | C8 | 52.8° | 54.6° |
| N2 | C4 | C3 | N1 | 174.7° | 174.5° |
| N2 | C4 | C3 | H3 | 65.9° | 65.4° |
| N2 | C4 | H4 | H5 | 118.3° | 120.4° |
| C4 | N2 | C6 | H9 | 173.7° | 66.2° |
| C4 | N2 | C6 | H10 | 66.8° | 173.4° |
| C7 | C8 | C3 | C4 | 55.1° | 61.4° |
| C7 | C8 | C3 | H13 | 120.2° | 120.0° |
| C7 | C8 | C3 | H14 | 120.2° | 120.0° |
| C7 | C8 | C3 | N1 | 176.2° | 178.7° |
| C7 | C8 | C3 | H3 | 63.6° | 58.7° |
| C8 | C7 | C6 | H9 | 175.8° | 65.2° |
| C8 | C7 | C6 | H10 | 64.8° | 174.5° |
| C8 | C7 | H11 | H12 | 119.6° | 120.0° |
| C7 | C8 | H13 | H14 | 119.3° | 119.9° |
| C4 | C3 | C8 | N1 | 121.1° | 119.9° |
| C4 | C3 | C8 | H3 | 118.7° | 120.0° |
| C4 | C3 | N1 | H3 | 118.9° | 120.1° |
| C4 | C3 | N1 | C2 | 46.5° | 155.0° |
| C4 | C3 | N1 | H2 | 133.5° | 24.9° |
| C3 | C4 | H4 | H5 | 118.2° | 120.3° |
| C4 | C3 | C8 | H13 | 175.3° | 58.7° |
| C4 | C3 | C8 | H14 | 65.1° | 178.6° |
| C8 | C3 | N1 | H3 | 119.8° | 120.1° |
| C8 | C3 | N1 | C2 | 167.8° | 85.1° |
| C8 | C3 | N1 | H2 | 12.2° | 95.0° |
| C8 | C3 | C4 | H4 | 67.8° | 174.4° |
| C8 | C3 | C4 | H5 | 173.4° | 65.3° |
| C3 | C8 | C7 | H11 | 62.9° | 58.6° |
| C3 | C8 | C7 | H12 | 177.4° | 178.7° |
| C3 | C8 | H13 | H14 | 119.4° | 120.0° |
| C3 | N1 | C2 | O3 | 41.6° | 0.0° |
| C3 | N1 | C2 | H2 | 180.0° | 179.9° |
| C3 | N1 | C2 | C1 | 140.2° | 180.0° |
| N1 | C3 | C4 | H4 | 54.1° | 65.7° |
| N1 | C3 | C4 | H5 | 64.7° | 54.7° |
| N1 | C3 | C8 | H13 | 63.6° | 61.3° |
| N1 | C3 | C8 | H14 | 56.0° | 58.7° |
| O3 | C2 | N1 | C1 | 178.3° | 180.0° |
| O3 | C2 | C1 | C9 | 3.6° | 120.0° |
| O3 | C2 | C1 | N | 117.8° | 0.0° |
| O3 | C2 | C1 | H1 | 123.7° | 120.0° |
| O3 | C2 | N1 | H2 | 138.4° | 179.9° |
| N1 | C2 | C1 | C9 | 178.0° | 60.0° |
| N1 | C2 | C1 | N | 60.5° | 180.0° |
| N1 | C2 | C1 | H1 | 58.0° | 60.0° |
| C2 | N1 | C3 | H3 | 72.4° | 35.0° |
| C2 | C1 | C9 | N | 119.8° | 120.0° |
| C2 | C1 | C9 | H1 | 120.0° | 120.0° |
| C2 | C1 | N | H1 | 117.8° | 120.0° |
| C2 | C1 | C9 | C10 | 75.3° | 175.0° |
| C2 | C1 | N | C | 142.9° | 155.0° |
| C1 | C2 | N1 | H2 | 39.8° | 0.0° |
| C2 | C1 | C9 | H15 | 164.4° | 65.0° |
| C2 | C1 | C9 | H16 | 44.9° | 55.0° |
| C2 | C1 | N | H38 | 37.2° | 25.0° |
| C9 | C1 | N | H1 | 119.4° | 120.0° |
| C1 | C9 | C10 | H15 | 120.3° | 120.0° |
| C1 | C9 | C10 | H16 | 120.3° | 120.0° |
| C1 | C9 | C10 | C11 | 103.0° | 180.0° |
| C9 | C1 | N | C | 94.4° | 85.0° |
| C1 | C9 | H15 | H16 | 119.2° | 120.0° |
| C1 | C9 | C10 | H17 | 135.9° | 59.9° |
| C1 | C9 | C10 | H18 | 18.0° | 60.0° |
| C9 | C1 | N | H38 | 85.6° | 95.0° |
| N | C1 | C9 | C10 | 164.8° | 65.0° |
| C1 | N | C | H38 | 180.0° | 180.0° |
| C1 | N | C | O | 0.6° | 0.0° |
| C1 | N | C | C17 | 179.8° | 180.0° |
| N | C1 | C9 | H15 | 44.5° | 55.0° |
| N | C1 | C9 | H16 | 74.9° | 175.0° |
| C9 | C10 | C11 | H17 | 121.1° | 120.1° |
| C9 | C10 | C11 | H18 | 121.0° | 120.0° |
| C9 | C10 | C11 | C16 | 169.2° | 65.0° |
| C9 | C10 | C11 | C12 | 46.3° | 175.0° |
| C10 | C9 | C1 | H1 | 44.7° | 55.0° |
| C10 | C9 | H15 | H16 | 119.1° | 120.0° |
| C9 | C10 | H17 | H18 | 116.7° | 120.0° |
| C9 | C10 | C11 | H19 | 72.9° | 55.0° |
| C10 | C11 | C16 | C12 | 124.8° | 120.0° |
| C10 | C11 | C16 | H19 | 117.9° | 120.0° |
| C10 | C11 | C16 | C15 | 178.2° | 180.0° |
| C10 | C11 | C12 | H19 | 119.1° | 120.0° |
| C10 | C11 | C12 | C13 | 177.7° | 180.0° |
| C11 | C10 | C9 | H15 | 17.3° | 60.0° |
| C11 | C10 | C9 | H16 | 136.6° | 60.0° |
| C11 | C10 | H17 | H18 | 116.7° | 119.9° |
| C10 | C11 | C12 | H20 | 57.3° | 60.0° |
| C10 | C11 | C12 | H21 | 62.0° | 60.0° |
| C10 | C11 | C16 | H28 | 61.3° | 60.0° |
| C10 | C11 | C16 | H29 | 57.7° | 60.0° |
| C11 | C16 | C15 | H28 | 120.5° | 120.0° |
| C11 | C16 | C15 | H29 | 120.5° | 120.0° |
| C16 | C11 | C12 | H19 | 117.3° | 120.0° |
| C11 | C16 | C15 | C14 | 55.6° | 60.0° |
| C16 | C11 | C12 | C13 | 54.1° | 60.0° |
| C16 | C11 | C10 | H17 | 69.7° | 55.1° |
| C16 | C11 | C10 | H18 | 48.1° | 175.0° |
| C16 | C11 | C12 | H20 | 66.3° | 60.0° |
| C16 | C11 | C12 | H21 | 174.4° | 180.0° |
| C11 | C16 | C15 | H26 | 64.6° | 180.0° |
| C11 | C16 | C15 | H27 | 175.8° | 59.9° |
| C11 | C16 | H28 | H29 | 118.5° | 120.0° |
| C15 | C16 | C11 | C12 | 53.4° | 60.0° |
| C16 | C15 | C14 | H26 | 120.2° | 120.0° |
| C16 | C15 | C14 | H27 | 120.2° | 119.9° |
| C16 | C15 | C14 | C13 | 57.1° | 60.0° |
| C15 | C16 | C11 | H19 | 63.9° | 60.0° |
| C16 | C15 | C14 | H24 | 177.2° | 60.1° |
| C16 | C15 | C14 | H25 | 63.1° | 180.0° |
| C16 | C15 | H26 | H27 | 119.4° | 120.0° |
| C15 | C16 | H28 | H29 | 118.5° | 120.0° |
| N | C | O | C17 | 179.2° | 180.0° |
| N | C | C17 | C20 | 26.3° | 0.3° |
| N | C | C17 | C18 | 153.6° | 180.0° |
| C | N | C1 | H1 | 25.0° | 35.0° |
| C11 | C12 | C13 | H20 | 120.4° | 120.0° |
| C11 | C12 | C13 | H21 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 57.6° | 60.0° |
| C12 | C11 | C10 | H17 | 167.4° | 64.9° |
| C12 | C11 | C10 | H18 | 74.7° | 55.0° |
| C11 | C12 | H20 | H21 | 118.9° | 120.0° |
| C11 | C12 | C13 | H22 | 177.8° | 180.0° |
| C11 | C12 | C13 | H23 | 62.6° | 60.0° |
| C12 | C11 | C16 | H28 | 173.9° | 180.0° |
| C12 | C11 | C16 | H29 | 67.1° | 60.0° |
| C15 | C14 | C13 | C12 | 58.4° | 60.0° |
| C15 | C14 | C13 | H24 | 120.1° | 120.0° |
| C15 | C14 | C13 | H25 | 120.1° | 120.0° |
| C15 | C14 | C13 | H22 | 178.6° | 180.0° |
| C15 | C14 | C13 | H23 | 61.9° | 60.0° |
| C15 | C14 | H24 | H25 | 119.5° | 119.9° |
| C14 | C15 | H26 | H27 | 119.4° | 120.0° |
| C14 | C15 | C16 | H28 | 176.1° | 179.9° |
| C14 | C15 | C16 | H29 | 64.9° | 60.0° |
| O | C | C17 | C20 | 154.5° | 179.7° |
| O | C | C17 | C18 | 25.6° | 0.0° |
| O | C | N | H38 | 179.4° | 180.0° |
| C | C17 | C20 | C18 | 179.9° | 179.7° |
| C | C17 | C20 | C21 | 179.5° | 179.7° |
| C | C17 | C18 | C19 | 179.5° | 179.7° |
| C | C17 | C18 | H30 | 0.5° | 0.3° |
| C | C17 | C20 | H32 | 0.5° | 0.3° |
| C17 | C | N | H38 | 0.2° | 0.0° |
| C12 | C13 | C14 | H22 | 120.2° | 120.0° |
| C12 | C13 | C14 | H23 | 120.2° | 120.0° |
| C13 | C12 | C11 | H19 | 63.2° | 60.0° |
| C13 | C12 | H20 | H21 | 118.9° | 120.0° |
| C12 | C13 | H22 | H23 | 119.4° | 120.0° |
| C12 | C13 | C14 | H24 | 178.5° | 60.0° |
| C12 | C13 | C14 | H25 | 61.8° | 180.0° |
| C17 | C20 | C21 | H32 | 180.0° | 180.0° |
| C17 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C17 | C18 | C19 | 0.6° | 0.0° |
| C20 | C17 | C18 | H30 | 179.4° | 180.0° |
| C17 | C20 | C21 | H33 | 179.9° | 180.0° |
| C21 | C20 | C17 | C18 | 0.5° | 0.0° |
| C20 | C21 | C22 | H33 | 180.0° | 180.0° |
| C20 | C21 | C22 | C19 | 0.7° | 0.0° |
| C20 | C21 | C22 | C23 | 176.0° | 180.0° |
| C17 | C18 | C19 | H30 | 180.0° | 179.9° |
| C17 | C18 | C19 | C22 | 0.0° | 0.1° |
| C17 | C18 | C19 | H31 | 180.0° | 180.0° |
| C18 | C17 | C20 | H32 | 179.4° | 180.0° |
| C14 | C13 | C12 | H20 | 62.8° | 60.0° |
| C14 | C13 | C12 | H21 | 178.0° | 179.9° |
| C14 | C13 | H22 | H23 | 119.4° | 120.0° |
| C13 | C14 | H24 | H25 | 119.6° | 120.0° |
| C13 | C14 | C15 | H26 | 63.1° | 180.0° |
| C13 | C14 | C15 | H27 | 177.3° | 59.9° |
| C21 | C22 | C19 | C18 | 0.7° | 0.0° |
| C21 | C22 | C19 | C23 | 176.7° | 180.0° |
| C21 | C22 | C23 | N3 | 161.2° | 90.0° |
| C21 | C22 | C19 | H31 | 179.3° | 180.0° |
| C22 | C21 | C20 | H32 | 179.9° | 180.0° |
| C21 | C22 | C23 | H34 | 78.4° | 150.1° |
| C21 | C22 | C23 | H35 | 40.8° | 30.1° |
| C18 | C19 | C22 | H31 | 180.0° | 179.9° |
| C18 | C19 | C22 | C23 | 176.0° | 179.9° |
| N4 | C25 | N5 | H36 | 180.0° | 179.9° |
| N4 | C25 | N5 | C26 | 1.9° | 0.2° |
| C25 | N4 | C24 | N3 | 176.0° | 180.0° |
| C25 | N4 | C24 | C27 | 0.8° | 0.3° |
| N5 | C25 | N4 | C24 | 1.7° | 0.0° |
| C25 | N5 | C26 | C27 | 0.4° | 0.2° |
| C25 | N5 | C26 | N7 | 179.5° | 179.7° |
| C19 | C22 | C23 | N3 | 15.5° | 90.0° |
| C22 | C19 | C18 | H30 | 180.0° | 180.0° |
| C19 | C22 | C21 | H33 | 179.2° | 180.0° |
| C19 | C22 | C23 | H34 | 104.9° | 30.0° |
| C19 | C22 | C23 | H35 | 135.9° | 149.9° |
| C22 | C23 | N3 | H34 | 120.4° | 119.9° |
| C22 | C23 | N3 | H35 | 120.4° | 120.0° |
| C22 | C23 | N3 | C24 | 84.0° | 180.0° |
| C23 | C22 | C19 | H31 | 4.0° | 0.0° |
| C23 | C22 | C21 | H33 | 4.0° | 0.0° |
| C22 | C23 | H34 | H35 | 118.8° | 120.0° |
| C22 | C23 | N3 | H39 | 154.2° | 0.1° |
| N4 | C24 | N3 | C23 | 1.5° | 0.2° |
| N4 | C24 | N3 | C27 | 176.8° | 179.7° |
| N4 | C24 | C27 | C26 | 2.6° | 0.2° |
| N4 | C24 | C27 | C28 | 177.7° | 179.7° |
| C24 | N4 | C25 | H36 | 178.3° | 180.0° |
| N4 | C24 | N3 | H39 | 120.3° | 179.7° |
| C23 | N3 | C24 | H39 | 121.8° | 179.9° |
| C23 | N3 | C24 | C27 | 178.3° | 180.0° |
| N3 | C23 | H34 | H35 | 118.8° | 120.1° |
| N5 | C26 | C27 | C24 | 2.5° | 0.0° |
| N5 | C26 | C27 | N7 | 179.3° | 180.0° |
| N5 | C26 | C27 | C28 | 177.7° | 180.0° |
| N5 | C26 | N7 | C29 | 4.4° | 0.1° |
| N5 | C26 | N7 | N6 | 177.6° | 179.9° |
| C26 | N5 | C25 | H36 | 178.1° | 179.7° |
| N3 | C24 | C27 | C26 | 174.1° | 180.0° |
| N3 | C24 | C27 | C28 | 5.6° | 0.0° |
| C24 | N3 | C23 | H34 | 36.4° | 60.1° |
| C24 | N3 | C23 | H35 | 155.6° | 60.0° |
| C24 | C27 | C26 | C28 | 179.8° | 180.0° |
| C24 | C27 | C26 | N7 | 178.3° | 180.0° |
| C24 | C27 | C28 | N6 | 178.7° | 180.0° |
| C24 | C27 | C28 | H37 | 1.3° | 0.0° |
| C27 | C24 | N3 | H39 | 56.5° | 0.0° |
| C27 | C26 | N7 | C29 | 176.4° | 180.0° |
| C27 | C26 | N7 | N6 | 1.6° | 0.0° |
| C26 | C27 | C28 | N6 | 1.0° | 0.0° |
| C26 | C27 | C28 | H37 | 179.0° | 180.0° |
| C26 | N7 | C29 | C34 | 23.1° | 34.7° |
| N7 | C26 | C27 | C28 | 1.6° | 0.0° |
| C26 | N7 | C29 | N6 | 177.8° | 180.0° |
| C26 | N7 | C29 | C30 | 159.2° | 145.0° |
| C26 | N7 | N6 | C28 | 1.0° | 0.0° |
| C33 | C34 | C29 | H40 | 180.0° | 179.9° |
| C34 | C33 | C32 | H41 | 180.0° | 180.0° |
| C33 | C34 | C29 | N7 | 177.0° | 180.0° |
| C33 | C34 | C29 | C30 | 0.8° | 0.3° |
| C34 | C33 | C32 | C31 | 0.6° | 0.0° |
| C34 | C33 | C32 | H42 | 179.4° | 180.0° |
| C29 | C34 | C33 | C32 | 0.1° | 0.0° |
| C34 | C29 | N7 | C30 | 177.7° | 179.7° |
| C34 | C29 | N7 | N6 | 159.1° | 145.3° |
| C34 | C29 | C30 | C31 | 0.8° | 0.5° |
| C29 | C34 | C33 | H41 | 179.9° | 180.0° |
| C34 | C29 | C30 | H44 | 179.2° | 179.7° |
| C33 | C32 | C31 | H42 | 180.0° | 179.9° |
| C33 | C32 | C31 | C30 | 0.6° | 0.3° |
| C32 | C33 | C34 | H40 | 179.9° | 180.0° |
| C33 | C32 | C31 | H43 | 179.4° | 179.9° |
| C27 | C28 | N6 | N7 | 0.0° | 0.0° |
| C27 | C28 | N6 | H37 | 180.0° | 180.0° |
| C29 | N7 | N6 | C28 | 177.3° | 180.0° |
| N7 | C29 | C30 | C31 | 176.9° | 179.7° |
| N7 | C29 | C34 | H40 | 3.0° | 0.1° |
| N7 | C29 | C30 | H44 | 3.0° | 0.0° |
| N6 | N7 | C29 | C30 | 18.7° | 35.0° |
| N7 | N6 | C28 | H37 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.5° |
| C29 | C30 | C31 | H44 | 180.0° | 179.8° |
| C30 | C29 | C34 | H40 | 179.2° | 179.8° |
| C29 | C30 | C31 | H43 | 179.9° | 179.7° |
| C32 | C31 | C30 | H43 | 180.0° | 179.8° |
| C31 | C32 | C33 | H41 | 179.4° | 180.0° |
| C32 | C31 | C30 | H44 | 179.9° | 179.7° |
| C30 | C31 | C32 | H42 | 179.5° | 179.8° |
| H1 | C1 | C9 | H15 | 75.6° | 175.0° |
| H1 | C1 | C9 | H16 | 165.0° | 65.0° |
| H1 | C1 | N | H38 | 155.0° | 145.0° |
| H2 | N1 | C3 | H3 | 107.6° | 144.9° |
| H3 | C3 | C4 | H4 | 173.5° | 54.4° |
| H3 | C3 | C4 | H5 | 54.7° | 174.7° |
| H3 | C3 | C8 | H13 | 56.6° | 178.7° |
| H3 | C3 | C8 | H14 | 176.2° | 61.4° |
| H6 | C5 | H7 | H8 | 120.0° | 119.9° |
| H9 | C6 | C7 | H11 | 55.6° | 174.9° |
| H9 | C6 | C7 | H12 | 64.1° | 54.7° |
| H10 | C6 | C7 | H11 | 175.0° | 54.5° |
| H10 | C6 | C7 | H12 | 55.3° | 65.6° |
| H11 | C7 | C8 | H13 | 57.3° | 178.7° |
| H11 | C7 | C8 | H14 | 176.9° | 61.4° |
| H12 | C7 | C8 | H13 | 62.4° | 61.3° |
| H12 | C7 | C8 | H14 | 57.1° | 58.6° |
| H15 | C9 | C10 | H17 | 103.8° | 179.9° |
| H15 | C9 | C10 | H18 | 138.3° | 60.0° |
| H16 | C9 | C10 | H17 | 15.6° | 60.0° |
| H16 | C9 | C10 | H18 | 102.3° | 180.0° |
| H17 | C10 | C11 | H19 | 48.2° | 175.1° |
| H18 | C10 | C11 | H19 | 166.1° | 65.0° |
| H19 | C11 | C12 | H20 | 176.4° | 180.0° |
| H19 | C11 | C12 | H21 | 57.1° | 60.0° |
| H19 | C11 | C16 | H28 | 56.6° | 60.0° |
| H19 | C11 | C16 | H29 | 175.6° | 180.0° |
| H20 | C12 | C13 | H22 | 57.5° | 60.0° |
| H20 | C12 | C13 | H23 | 177.0° | 180.0° |
| H21 | C12 | C13 | H22 | 61.8° | 60.0° |
| H21 | C12 | C13 | H23 | 57.8° | 60.0° |
| H22 | C13 | C14 | H24 | 61.3° | 60.0° |
| H22 | C13 | C14 | H25 | 58.4° | 60.0° |
| H23 | C13 | C14 | H24 | 58.3° | 180.0° |
| H23 | C13 | C14 | H25 | 178.0° | 60.0° |
| H24 | C14 | C15 | H26 | 57.0° | 59.9° |
| H24 | C14 | C15 | H27 | 62.5° | 180.0° |
| H25 | C14 | C15 | H26 | 176.7° | 60.0° |
| H25 | C14 | C15 | H27 | 57.2° | 60.1° |
| H26 | C15 | C16 | H28 | 55.9° | 60.0° |
| H26 | C15 | C16 | H29 | 174.9° | 60.0° |
| H27 | C15 | C16 | H28 | 63.7° | 60.1° |
| H27 | C15 | C16 | H29 | 55.3° | 179.9° |
| H30 | C18 | C19 | H31 | 0.0° | 0.1° |
| H32 | C20 | C21 | H33 | 0.1° | 0.0° |
| H34 | C23 | N3 | H39 | 85.4° | 120.0° |
| H35 | C23 | N3 | H39 | 33.8° | 120.0° |
| H40 | C34 | C33 | H41 | 0.1° | 0.1° |
| H41 | C33 | C32 | H42 | 0.6° | 0.1° |
| H42 | C32 | C31 | H43 | 0.5° | 0.0° |
| H43 | C31 | C30 | H44 | 0.1° | 0.1° |
