LHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.51Å | 1.57Å | |
| C13 | S1 | sing | 1.71Å | 1.87Å | |
| C12 | C11 | sing | 1.51Å | 1.41Å | |
| S1 | C14 | sing | 1.81Å | 1.84Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C11 | C6 | doub | 1.29Å | 1.39Å | |
| C11 | O1 | sing | 1.34Å | 1.30Å | |
| C23 | C21 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.49Å | 1.39Å | |
| O1 | C10 | sing | 1.42Å | 1.62Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.51Å | 1.39Å | |
| N3 | C15 | sing | 1.46Å | 1.46Å | |
| N3 | C16 | sing | 1.35Å | 1.35Å | |
| C17 | C16 | sing | 1.51Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C21 | C24 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| C16 | O3 | doub | 1.21Å | 1.24Å | |
| C10 | C9 | sing | 1.50Å | 1.38Å | |
| C8 | C9 | doub | 1.30Å | 1.38Å | |
| O4 | C19 | doub | 1.21Å | 1.22Å | |
| C24 | O6 | sing | 1.43Å | 1.44Å | |
| C19 | N4 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | sing | 1.51Å | 1.56Å | |
| O6 | P1 | sing | 1.61Å | 1.62Å | |
| N4 | C18 | sing | 1.47Å | 1.46Å | |
| O7 | P1 | doub | 1.48Å | 1.50Å | |
| C20 | O5 | sing | 1.43Å | 1.44Å | |
| P1 | O8 | sing | 1.61Å | 1.50Å | |
| P1 | O9 | sing | 1.61Å | 1.64Å | |
| N7 | C3 | sing | 1.38Å | 1.33Å | |
| O9 | P2 | sing | 1.61Å | 1.61Å | |
| N6 | C5 | doub | 1.30Å | 1.33Å | Aromatic |
| N6 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| O10 | P2 | doub | 1.48Å | 1.50Å | |
| C5 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.35Å | Aromatic |
| P2 | O12 | sing | 1.61Å | 1.65Å | |
| P2 | O11 | sing | 1.61Å | 1.49Å | |
| N1 | C4 | doub | 1.32Å | 1.40Å | Aromatic |
| N5 | C1 | sing | 1.37Å | 1.34Å | Aromatic |
| N5 | C29 | sing | 1.46Å | 1.52Å | |
| O12 | C25 | sing | 1.43Å | 1.46Å | |
| C1 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.58Å | |
| C4 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| O13 | C29 | sing | 1.44Å | 1.49Å | |
| O13 | C26 | sing | 1.44Å | 1.49Å | |
| C29 | C28 | sing | 1.54Å | 1.54Å | |
| C26 | C27 | sing | 1.55Å | 1.55Å | |
| C28 | C27 | sing | 1.54Å | 1.53Å | |
| C28 | O18 | sing | 1.43Å | 1.45Å | |
| C27 | O14 | sing | 1.43Å | 1.46Å | |
| O14 | P3 | sing | 1.61Å | 1.61Å | |
| O17 | P3 | doub | 1.48Å | 1.49Å | |
| P3 | O16 | sing | 1.61Å | 1.47Å | |
| P3 | O15 | sing | 1.61Å | 1.48Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| O8 | H32 | sing | 0.97Å | 0.95Å | |
| O11 | H33 | sing | 0.97Å | 0.95Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| O15 | H38 | sing | 0.97Å | 0.95Å | |
| O16 | H39 | sing | 0.97Å | 0.95Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| O18 | H41 | sing | 0.97Å | 0.95Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| N7 | H43 | sing | 0.97Å | 1.00Å | |
| N7 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | C12 | 117.2° | 120.0° |
| O2 | C13 | S1 | 120.5° | 120.0° |
| C12 | C13 | S1 | 122.1° | 120.0° |
| C13 | C12 | C11 | 128.1° | 109.4° |
| C13 | C12 | H10 | 104.6° | 109.5° |
| C13 | C12 | H11 | 104.6° | 109.5° |
| C13 | S1 | C14 | 104.0° | 100.0° |
| C12 | C11 | C6 | 114.3° | 115.3° |
| C12 | C11 | O1 | 123.1° | 115.2° |
| C11 | C12 | H10 | 104.6° | 109.5° |
| C11 | C12 | H11 | 104.6° | 109.4° |
| S1 | C14 | C15 | 110.3° | 109.5° |
| S1 | C14 | H12 | 109.3° | 109.5° |
| S1 | C14 | H13 | 109.3° | 109.4° |
| C14 | C15 | N3 | 111.5° | 109.4° |
| C15 | C14 | H12 | 109.3° | 109.5° |
| C15 | C14 | H13 | 109.3° | 109.5° |
| C14 | C15 | H14 | 109.0° | 109.5° |
| C14 | C15 | H15 | 108.9° | 109.5° |
| C6 | C11 | O1 | 122.5° | 129.5° |
| C11 | C6 | C7 | 132.7° | 127.0° |
| C11 | C6 | H3 | 113.6° | 116.5° |
| C11 | O1 | C10 | 129.7° | 119.9° |
| C23 | C21 | C22 | 108.2° | 109.4° |
| C23 | C21 | C24 | 110.8° | 109.5° |
| C23 | C21 | C20 | 110.4° | 109.5° |
| C21 | C23 | H27 | 109.5° | 109.5° |
| C21 | C23 | H28 | 109.5° | 109.5° |
| C21 | C23 | H29 | 109.5° | 109.4° |
| C6 | C7 | C8 | 132.5° | 111.4° |
| C7 | C6 | H3 | 113.7° | 116.5° |
| C6 | C7 | H4 | 103.4° | 109.1° |
| C6 | C7 | H5 | 103.4° | 109.0° |
| O1 | C10 | C9 | 130.1° | 110.0° |
| O1 | C10 | H8 | 104.1° | 109.4° |
| O1 | C10 | H9 | 104.1° | 109.3° |
| C22 | C21 | C24 | 107.5° | 109.5° |
| C22 | C21 | C20 | 113.8° | 109.5° |
| C21 | C22 | H24 | 109.5° | 109.5° |
| C21 | C22 | H25 | 109.5° | 109.5° |
| C21 | C22 | H26 | 109.5° | 109.5° |
| C7 | C8 | C9 | 128.3° | 118.8° |
| C8 | C7 | H4 | 103.5° | 109.1° |
| C8 | C7 | H5 | 103.5° | 109.1° |
| C7 | C8 | H6 | 115.8° | 120.6° |
| C15 | N3 | C16 | 124.0° | 120.0° |
| N3 | C15 | H14 | 108.9° | 109.5° |
| N3 | C15 | H15 | 109.0° | 109.5° |
| C15 | N3 | H16 | 118.0° | 120.1° |
| N3 | C16 | C17 | 112.9° | 120.0° |
| N3 | C16 | O3 | 124.4° | 120.0° |
| C16 | N3 | H16 | 118.0° | 120.0° |
| C16 | C17 | C18 | 113.7° | 109.5° |
| C17 | C16 | O3 | 122.8° | 120.0° |
| C16 | C17 | H17 | 108.4° | 109.5° |
| C16 | C17 | H18 | 108.4° | 109.5° |
| C17 | C18 | N4 | 102.0° | 109.5° |
| C18 | C17 | H17 | 108.4° | 109.5° |
| C18 | C17 | H18 | 108.4° | 109.5° |
| C17 | C18 | H19 | 111.3° | 109.5° |
| C17 | C18 | H20 | 111.3° | 109.5° |
| C24 | C21 | C20 | 106.1° | 109.5° |
| C21 | C24 | O6 | 107.0° | 109.5° |
| C21 | C24 | H30 | 110.0° | 109.5° |
| C21 | C24 | H31 | 110.1° | 109.5° |
| C21 | C20 | C19 | 113.7° | 109.5° |
| C21 | C20 | O5 | 113.0° | 109.5° |
| C21 | C20 | H22 | 104.1° | 109.4° |
| C10 | C9 | C8 | 124.1° | 122.6° |
| C10 | C9 | H7 | 118.0° | 118.7° |
| C9 | C10 | H8 | 104.1° | 109.4° |
| C9 | C10 | H9 | 104.1° | 109.4° |
| C9 | C8 | H6 | 115.9° | 120.6° |
| C8 | C9 | H7 | 118.0° | 118.7° |
| O4 | C19 | N4 | 118.6° | 120.0° |
| O4 | C19 | C20 | 117.0° | 120.1° |
| C24 | O6 | P1 | 123.7° | 123.0° |
| O6 | C24 | H30 | 110.1° | 109.5° |
| O6 | C24 | H31 | 110.1° | 109.5° |
| N4 | C19 | C20 | 124.1° | 119.9° |
| C19 | N4 | C18 | 132.9° | 120.0° |
| C19 | N4 | H21 | 113.5° | 120.0° |
| C19 | C20 | O5 | 115.1° | 109.5° |
| C19 | C20 | H22 | 104.1° | 109.5° |
| O6 | P1 | O7 | 107.8° | 109.5° |
| O6 | P1 | O8 | 106.1° | 109.5° |
| O6 | P1 | O9 | 106.2° | 109.5° |
| N4 | C18 | H19 | 111.3° | 109.5° |
| N4 | C18 | H20 | 111.3° | 109.5° |
| C18 | N4 | H21 | 113.6° | 120.0° |
| O7 | P1 | O8 | 122.1° | 109.4° |
| O7 | P1 | O9 | 104.0° | 109.5° |
| O5 | C20 | H22 | 105.3° | 109.5° |
| C20 | O5 | H23 | 109.5° | 114.0° |
| O8 | P1 | O9 | 109.7° | 109.4° |
| P1 | O8 | H32 | 109.5° | 114.0° |
| P1 | O9 | P2 | 122.1° | 134.0° |
| N7 | C3 | C2 | 118.9° | 120.8° |
| N7 | C3 | N1 | 120.0° | 120.8° |
| C3 | N7 | H43 | 109.5° | 120.0° |
| C3 | N7 | H44 | 109.4° | 120.0° |
| O9 | P2 | O10 | 109.5° | 109.5° |
| O9 | P2 | O12 | 101.5° | 109.4° |
| O9 | P2 | O11 | 108.0° | 109.5° |
| C5 | N6 | C2 | 108.6° | 109.4° |
| N6 | C5 | N5 | 108.9° | 110.0° |
| N6 | C5 | H2 | 125.6° | 125.0° |
| N6 | C2 | C3 | 132.6° | 134.7° |
| N6 | C2 | C1 | 106.7° | 107.2° |
| C2 | C3 | N1 | 121.1° | 118.4° |
| C3 | C2 | C1 | 120.7° | 118.2° |
| C3 | N1 | C4 | 118.9° | 121.2° |
| O10 | P2 | O12 | 110.2° | 109.5° |
| O10 | P2 | O11 | 119.3° | 109.5° |
| C5 | N5 | C1 | 107.2° | 107.4° |
| C5 | N5 | C29 | 126.6° | 126.3° |
| N5 | C5 | H2 | 125.5° | 125.0° |
| C2 | C1 | N5 | 108.7° | 106.0° |
| C2 | C1 | N2 | 120.7° | 119.1° |
| O12 | P2 | O11 | 106.8° | 109.5° |
| P2 | O12 | C25 | 128.8° | 123.0° |
| P2 | O11 | H33 | 109.5° | 114.1° |
| N1 | C4 | N2 | 119.7° | 122.5° |
| N1 | C4 | H1 | 120.1° | 118.8° |
| C1 | N5 | C29 | 126.2° | 126.3° |
| N5 | C1 | N2 | 130.7° | 134.9° |
| N5 | C29 | O13 | 118.8° | 110.4° |
| N5 | C29 | C28 | 108.6° | 110.4° |
| N5 | C29 | H42 | 107.9° | 110.4° |
| O12 | C25 | C26 | 110.4° | 109.5° |
| O12 | C25 | H34 | 109.2° | 109.4° |
| O12 | C25 | H35 | 109.2° | 109.5° |
| C1 | N2 | C4 | 118.9° | 120.6° |
| C25 | C26 | O13 | 120.6° | 110.4° |
| C25 | C26 | C27 | 110.8° | 110.4° |
| C26 | C25 | H34 | 109.2° | 109.5° |
| C26 | C25 | H35 | 109.2° | 109.5° |
| C25 | C26 | H36 | 107.2° | 110.3° |
| N2 | C4 | H1 | 120.1° | 118.8° |
| C29 | O13 | C26 | 109.3° | 105.3° |
| O13 | C29 | C28 | 105.1° | 104.8° |
| O13 | C29 | H42 | 108.3° | 110.4° |
| O13 | C26 | C27 | 102.0° | 104.8° |
| O13 | C26 | H36 | 108.2° | 110.5° |
| C29 | C28 | C27 | 100.7° | 104.1° |
| C29 | C28 | O18 | 113.6° | 110.5° |
| C29 | C28 | H40 | 109.1° | 110.6° |
| C28 | C29 | H42 | 107.6° | 110.3° |
| C26 | C27 | C28 | 101.7° | 104.1° |
| C26 | C27 | O14 | 109.0° | 110.5° |
| C27 | C26 | H36 | 107.5° | 110.3° |
| C26 | C27 | H37 | 110.9° | 110.5° |
| C27 | C28 | O18 | 113.5° | 110.5° |
| C28 | C27 | O14 | 111.4° | 110.5° |
| C28 | C27 | H37 | 111.1° | 110.6° |
| C27 | C28 | H40 | 109.2° | 110.5° |
| O18 | C28 | H40 | 110.3° | 110.4° |
| C28 | O18 | H41 | 109.5° | 114.1° |
| C27 | O14 | P3 | 125.1° | 123.0° |
| O14 | C27 | H37 | 112.3° | 110.4° |
| O14 | P3 | O17 | 105.7° | 109.5° |
| O14 | P3 | O16 | 97.3° | 109.4° |
| O14 | P3 | O15 | 103.0° | 109.5° |
| O17 | P3 | O16 | 115.7° | 109.5° |
| O17 | P3 | O15 | 114.7° | 109.5° |
| O16 | P3 | O15 | 117.0° | 109.5° |
| P3 | O16 | H39 | 109.5° | 114.0° |
| P3 | O15 | H38 | 109.5° | 114.0° |
| H4 | C7 | H5 | 109.5° | 109.1° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.4° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.4° | 109.5° |
| H24 | C22 | H25 | 109.4° | 109.4° |
| H24 | C22 | H26 | 109.5° | 109.5° |
| H25 | C22 | H26 | 109.4° | 109.4° |
| H27 | C23 | H28 | 109.4° | 109.5° |
| H27 | C23 | H29 | 109.5° | 109.5° |
| H28 | C23 | H29 | 109.4° | 109.5° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| H34 | C25 | H35 | 109.5° | 109.5° |
| H43 | N7 | H44 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | C12 | S1 | 175.8° | 180.0° |
| O2 | C13 | C12 | C11 | 176.8° | 0.0° |
| O2 | C13 | S1 | C14 | 22.9° | 0.0° |
| O2 | C13 | C12 | H10 | 54.3° | 120.0° |
| O2 | C13 | C12 | H11 | 60.8° | 119.9° |
| C13 | C12 | C11 | H10 | 122.5° | 120.0° |
| C13 | C12 | C11 | H11 | 122.4° | 119.9° |
| C12 | C13 | S1 | C14 | 161.4° | 180.0° |
| C13 | C12 | C11 | C6 | 174.4° | 95.0° |
| C13 | C12 | C11 | O1 | 5.0° | 84.4° |
| C13 | C12 | H10 | H11 | 111.6° | 120.0° |
| S1 | C13 | C12 | C11 | 7.4° | 180.0° |
| C13 | S1 | C14 | C15 | 69.0° | 180.0° |
| S1 | C13 | C12 | H10 | 129.9° | 60.0° |
| S1 | C13 | C12 | H11 | 115.0° | 60.1° |
| C13 | S1 | C14 | H12 | 170.9° | 60.0° |
| C13 | S1 | C14 | H13 | 51.2° | 60.0° |
| C12 | C11 | C6 | O1 | 179.3° | 179.3° |
| C12 | C11 | C6 | C7 | 179.0° | 177.1° |
| C12 | C11 | O1 | C10 | 179.2° | 165.9° |
| C12 | C11 | C6 | H3 | 1.1° | 2.7° |
| C11 | C12 | H10 | H11 | 111.6° | 120.0° |
| S1 | C14 | C15 | H12 | 120.1° | 120.0° |
| S1 | C14 | C15 | H13 | 120.1° | 120.0° |
| S1 | C14 | C15 | N3 | 167.9° | 180.0° |
| S1 | C14 | H12 | H13 | 119.6° | 120.0° |
| S1 | C14 | C15 | H14 | 47.6° | 60.0° |
| S1 | C14 | C15 | H15 | 71.8° | 60.0° |
| C14 | C15 | N3 | H14 | 120.3° | 120.0° |
| C14 | C15 | N3 | H15 | 120.3° | 120.0° |
| C14 | C15 | N3 | C16 | 77.6° | 180.0° |
| C15 | C14 | H12 | H13 | 119.6° | 120.0° |
| C14 | C15 | H14 | H15 | 119.0° | 120.0° |
| C14 | C15 | N3 | H16 | 102.4° | 0.0° |
| C11 | C6 | C7 | H3 | 180.0° | 179.8° |
| C6 | C11 | O1 | C10 | 0.1° | 14.8° |
| C11 | C6 | C7 | C8 | 1.8° | 46.8° |
| C11 | C6 | C7 | H4 | 124.7° | 167.3° |
| C11 | C6 | C7 | H5 | 121.1° | 73.6° |
| C6 | C11 | C12 | H10 | 51.9° | 145.0° |
| C6 | C11 | C12 | H11 | 63.2° | 25.0° |
| O1 | C11 | C6 | C7 | 1.7° | 3.6° |
| C11 | O1 | C10 | C9 | 1.5° | 65.1° |
| O1 | C11 | C6 | H3 | 178.3° | 176.6° |
| C11 | O1 | C10 | H8 | 124.2° | 174.7° |
| C11 | O1 | C10 | H9 | 121.2° | 54.9° |
| O1 | C11 | C12 | H10 | 127.4° | 35.6° |
| O1 | C11 | C12 | H11 | 117.5° | 155.6° |
| C23 | C21 | C22 | C24 | 119.6° | 120.0° |
| C23 | C21 | C22 | C20 | 123.2° | 120.0° |
| C23 | C21 | C24 | C20 | 119.9° | 120.0° |
| C23 | C21 | C24 | O6 | 43.3° | 60.0° |
| C23 | C21 | C20 | C19 | 50.1° | 54.1° |
| C23 | C21 | C20 | O5 | 176.3° | 66.0° |
| C23 | C21 | C20 | H22 | 62.5° | 174.0° |
| C23 | C21 | C22 | H24 | 180.0° | 175.6° |
| C23 | C21 | C22 | H25 | 60.0° | 55.6° |
| C23 | C21 | C22 | H26 | 60.0° | 64.4° |
| C21 | C23 | H27 | H28 | 120.0° | 120.0° |
| C21 | C23 | H27 | H29 | 120.0° | 120.0° |
| C21 | C23 | H28 | H29 | 120.0° | 119.9° |
| C23 | C21 | C24 | H30 | 76.4° | 60.0° |
| C23 | C21 | C24 | H31 | 162.9° | 180.0° |
| C6 | C7 | C8 | H4 | 122.9° | 120.5° |
| C6 | C7 | C8 | H5 | 122.9° | 120.4° |
| C6 | C7 | C8 | C9 | 0.2° | 61.8° |
| C6 | C7 | H4 | H5 | 109.7° | 119.0° |
| C6 | C7 | C8 | H6 | 179.8° | 118.3° |
| O1 | C10 | C9 | H8 | 122.7° | 120.2° |
| O1 | C10 | C9 | H9 | 122.7° | 120.0° |
| O1 | C10 | C9 | C8 | 0.9° | 68.4° |
| O1 | C10 | C9 | H7 | 179.1° | 111.5° |
| O1 | C10 | H8 | H9 | 110.8° | 119.7° |
| C22 | C21 | C24 | C20 | 122.1° | 120.0° |
| C22 | C21 | C24 | O6 | 161.3° | 60.0° |
| C22 | C21 | C20 | C19 | 71.9° | 65.9° |
| C22 | C21 | C20 | O5 | 61.8° | 174.0° |
| C22 | C21 | C20 | H22 | 175.5° | 54.1° |
| C21 | C22 | H24 | H25 | 120.0° | 120.0° |
| C21 | C22 | H24 | H26 | 120.0° | 120.0° |
| C21 | C22 | H25 | H26 | 120.0° | 120.0° |
| C22 | C21 | C23 | H27 | 180.0° | 60.0° |
| C22 | C21 | C23 | H28 | 60.0° | 60.0° |
| C22 | C21 | C23 | H29 | 60.0° | 180.0° |
| C22 | C21 | C24 | H30 | 41.6° | 180.0° |
| C22 | C21 | C24 | H31 | 79.1° | 60.0° |
| C7 | C8 | C9 | C10 | 0.2° | 3.4° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 178.2° | 133.4° |
| C8 | C7 | H4 | H5 | 109.8° | 119.1° |
| C7 | C8 | C9 | H7 | 179.8° | 176.7° |
| C15 | N3 | C16 | H16 | 180.0° | 180.0° |
| C15 | N3 | C16 | C17 | 179.1° | 180.0° |
| C15 | N3 | C16 | O3 | 2.2° | 0.0° |
| N3 | C15 | C14 | H12 | 72.0° | 60.0° |
| N3 | C15 | C14 | H13 | 47.7° | 60.0° |
| N3 | C15 | H14 | H15 | 119.1° | 120.0° |
| N3 | C16 | C17 | O3 | 178.8° | 180.0° |
| N3 | C16 | C17 | C18 | 123.1° | 180.0° |
| C16 | N3 | C15 | H14 | 162.1° | 60.0° |
| C16 | N3 | C15 | H15 | 42.7° | 60.0° |
| N3 | C16 | C17 | H17 | 116.3° | 60.0° |
| N3 | C16 | C17 | H18 | 2.5° | 59.9° |
| C16 | C17 | C18 | H17 | 120.6° | 120.0° |
| C16 | C17 | C18 | H18 | 120.6° | 120.0° |
| C16 | C17 | C18 | N4 | 110.4° | 180.0° |
| C17 | C16 | N3 | H16 | 0.9° | 0.0° |
| C16 | C17 | H17 | H18 | 118.1° | 120.0° |
| C16 | C17 | C18 | H19 | 130.8° | 60.0° |
| C16 | C17 | C18 | H20 | 8.4° | 60.0° |
| C18 | C17 | C16 | O3 | 58.1° | 0.0° |
| C17 | C18 | N4 | C19 | 116.8° | 180.0° |
| C17 | C18 | N4 | H19 | 118.8° | 120.0° |
| C17 | C18 | N4 | H20 | 118.8° | 120.0° |
| C18 | C17 | H17 | H18 | 118.0° | 120.0° |
| C17 | C18 | H19 | H20 | 123.5° | 120.0° |
| C17 | C18 | N4 | H21 | 63.2° | 0.0° |
| C21 | C24 | O6 | H30 | 119.6° | 120.0° |
| C21 | C24 | O6 | H31 | 119.6° | 120.0° |
| C24 | C21 | C20 | C19 | 170.2° | 174.1° |
| C21 | C24 | O6 | P1 | 165.8° | 180.0° |
| C24 | C21 | C20 | O5 | 56.2° | 54.0° |
| C24 | C21 | C20 | H22 | 57.6° | 66.0° |
| C24 | C21 | C22 | H24 | 60.3° | 64.4° |
| C24 | C21 | C22 | H25 | 59.6° | 175.6° |
| C24 | C21 | C22 | H26 | 179.6° | 55.6° |
| C24 | C21 | C23 | H27 | 62.5° | 60.0° |
| C24 | C21 | C23 | H28 | 177.5° | 180.0° |
| C24 | C21 | C23 | H29 | 57.6° | 60.0° |
| C21 | C24 | H30 | H31 | 121.1° | 120.0° |
| C21 | C20 | C19 | O4 | 83.9° | 71.7° |
| C20 | C21 | C24 | O6 | 76.6° | 180.0° |
| C21 | C20 | C19 | N4 | 102.3° | 108.3° |
| C21 | C20 | C19 | O5 | 132.6° | 120.0° |
| C21 | C20 | C19 | H22 | 112.7° | 119.9° |
| C21 | C20 | O5 | H22 | 113.0° | 119.9° |
| C21 | C20 | O5 | H23 | 103.7° | 60.1° |
| C20 | C21 | C22 | H24 | 56.8° | 55.6° |
| C20 | C21 | C22 | H25 | 176.8° | 64.4° |
| C20 | C21 | C22 | H26 | 63.2° | 175.6° |
| C20 | C21 | C23 | H27 | 54.8° | 180.0° |
| C20 | C21 | C23 | H28 | 65.2° | 60.0° |
| C20 | C21 | C23 | H29 | 174.8° | 60.0° |
| C20 | C21 | C24 | H30 | 163.8° | 60.0° |
| C20 | C21 | C24 | H31 | 43.0° | 60.0° |
| O3 | C16 | N3 | H16 | 177.8° | 180.0° |
| O3 | C16 | C17 | H17 | 62.5° | 120.0° |
| O3 | C16 | C17 | H18 | 178.7° | 120.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 179.8° | 176.7° |
| C9 | C10 | H8 | H9 | 110.8° | 119.8° |
| C9 | C8 | C7 | H4 | 123.1° | 177.7° |
| C9 | C8 | C7 | H5 | 122.7° | 58.6° |
| C8 | C9 | C10 | H8 | 123.6° | 171.4° |
| C8 | C9 | C10 | H9 | 121.8° | 51.6° |
| O4 | C19 | N4 | C20 | 173.7° | 180.0° |
| O4 | C19 | N4 | C18 | 174.0° | 5.1° |
| O4 | C19 | C20 | O5 | 143.5° | 168.3° |
| O4 | C19 | N4 | H21 | 6.0° | 174.9° |
| O4 | C19 | C20 | H22 | 28.8° | 48.2° |
| C24 | O6 | P1 | O7 | 70.2° | 55.0° |
| C24 | O6 | P1 | O8 | 157.5° | 65.0° |
| C24 | O6 | P1 | O9 | 40.8° | 175.0° |
| O6 | C24 | H30 | H31 | 121.2° | 120.0° |
| C19 | N4 | C18 | H21 | 180.0° | 179.9° |
| N4 | C19 | C20 | O5 | 30.3° | 11.8° |
| C19 | N4 | C18 | H19 | 2.0° | 60.0° |
| C19 | N4 | C18 | H20 | 124.4° | 60.0° |
| N4 | C19 | C20 | H22 | 145.0° | 131.8° |
| C20 | C19 | N4 | C18 | 12.3° | 174.9° |
| C19 | C20 | O5 | H22 | 114.0° | 120.0° |
| C20 | C19 | N4 | H21 | 167.7° | 5.2° |
| C19 | C20 | O5 | H23 | 123.4° | 60.0° |
| O6 | P1 | O7 | O8 | 123.0° | 120.0° |
| O6 | P1 | O7 | O9 | 112.5° | 120.0° |
| O6 | P1 | O8 | O9 | 114.4° | 120.0° |
| O6 | P1 | O9 | P2 | 81.4° | 160.0° |
| P1 | O6 | C24 | H30 | 74.6° | 60.0° |
| P1 | O6 | C24 | H31 | 46.1° | 60.0° |
| O6 | P1 | O8 | H32 | 123.8° | 60.0° |
| N4 | C18 | C17 | H17 | 10.2° | 59.9° |
| N4 | C18 | C17 | H18 | 128.9° | 60.0° |
| N4 | C18 | H19 | H20 | 123.5° | 120.0° |
| O7 | P1 | O8 | O9 | 121.9° | 120.0° |
| O7 | P1 | O9 | P2 | 165.0° | 39.9° |
| O7 | P1 | O8 | H32 | 0.0° | 179.9° |
| O8 | P1 | O9 | P2 | 32.9° | 80.0° |
| P1 | O9 | P2 | O10 | 47.1° | 40.1° |
| P1 | O9 | P2 | O12 | 163.7° | 160.0° |
| P1 | O9 | P2 | O11 | 84.3° | 80.0° |
| O9 | P1 | O8 | H32 | 121.9° | 60.0° |
| N7 | C3 | C2 | N6 | 0.1° | 0.0° |
| N7 | C3 | C2 | N1 | 179.2° | 179.9° |
| N7 | C3 | C2 | C1 | 179.8° | 180.0° |
| N7 | C3 | N1 | C4 | 179.5° | 180.0° |
| C3 | N7 | H43 | H44 | 120.0° | 180.0° |
| O9 | P2 | O10 | O12 | 110.9° | 119.9° |
| O9 | P2 | O10 | O11 | 125.1° | 120.0° |
| O9 | P2 | O12 | O11 | 113.0° | 120.0° |
| O9 | P2 | O12 | C25 | 44.1° | 175.0° |
| O9 | P2 | O11 | H33 | 125.8° | 60.0° |
| C5 | N6 | C2 | C3 | 179.8° | 179.9° |
| N6 | C5 | N5 | H2 | 180.0° | 179.7° |
| C5 | N6 | C2 | C1 | 0.3° | 0.1° |
| N6 | C5 | N5 | C1 | 0.7° | 0.2° |
| N6 | C5 | N5 | C29 | 178.4° | 180.0° |
| N6 | C2 | C3 | C1 | 179.9° | 180.0° |
| N6 | C2 | C3 | N1 | 179.3° | 180.0° |
| C2 | N6 | C5 | N5 | 0.2° | 0.1° |
| N6 | C2 | C1 | N5 | 0.8° | 0.2° |
| N6 | C2 | C1 | N2 | 179.7° | 180.0° |
| C2 | N6 | C5 | H2 | 179.8° | 179.8° |
| C2 | C3 | N1 | C4 | 0.4° | 0.1° |
| C3 | C2 | C1 | N5 | 179.3° | 179.8° |
| C3 | C2 | C1 | N2 | 0.2° | 0.0° |
| C2 | C3 | N7 | H43 | 179.2° | 0.0° |
| C2 | C3 | N7 | H44 | 60.8° | 180.0° |
| N1 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | N1 | C4 | N2 | 0.3° | 0.1° |
| C3 | N1 | C4 | H1 | 179.7° | 180.0° |
| N1 | C3 | N7 | H43 | 0.0° | 179.9° |
| N1 | C3 | N7 | H44 | 120.0° | 0.0° |
| O10 | P2 | O12 | O11 | 131.0° | 120.1° |
| O10 | P2 | O12 | C25 | 160.1° | 55.1° |
| O10 | P2 | O11 | H33 | 0.0° | 180.0° |
| C5 | N5 | C1 | C2 | 0.9° | 0.3° |
| C5 | N5 | C1 | C29 | 177.7° | 179.8° |
| C5 | N5 | C1 | N2 | 179.7° | 180.0° |
| C5 | N5 | C29 | O13 | 52.9° | 23.5° |
| C5 | N5 | C29 | C28 | 67.0° | 91.9° |
| C5 | N5 | C29 | H42 | 176.6° | 145.9° |
| C2 | C1 | N5 | N2 | 179.4° | 179.7° |
| C2 | C1 | N5 | C29 | 178.6° | 179.9° |
| C2 | C1 | N2 | C4 | 0.5° | 0.0° |
| P2 | O12 | C25 | C26 | 171.2° | 180.0° |
| O12 | P2 | O11 | H33 | 125.7° | 59.9° |
| P2 | O12 | C25 | H34 | 51.1° | 60.0° |
| P2 | O12 | C25 | H35 | 68.7° | 60.0° |
| O11 | P2 | O12 | C25 | 68.9° | 65.0° |
| N1 | C4 | N2 | C1 | 0.7° | 0.1° |
| N1 | C4 | N2 | H1 | 180.0° | 179.9° |
| N5 | C1 | N2 | C4 | 179.8° | 179.7° |
| C1 | N5 | C29 | O13 | 129.8° | 156.7° |
| C1 | N5 | C29 | C28 | 110.3° | 87.9° |
| C1 | N5 | C5 | H2 | 179.3° | 179.9° |
| C1 | N5 | C29 | H42 | 6.1° | 34.4° |
| C29 | N5 | C1 | N2 | 2.0° | 0.2° |
| N5 | C29 | O13 | C28 | 121.6° | 118.8° |
| N5 | C29 | O13 | H42 | 123.5° | 122.4° |
| N5 | C29 | O13 | C26 | 128.2° | 159.3° |
| N5 | C29 | C28 | H42 | 116.6° | 122.3° |
| N5 | C29 | C28 | C27 | 160.2° | 142.8° |
| N5 | C29 | C28 | O18 | 78.0° | 98.5° |
| C29 | N5 | C5 | H2 | 1.6° | 0.3° |
| N5 | C29 | C28 | H40 | 45.4° | 24.1° |
| O12 | C25 | C26 | H34 | 120.1° | 119.9° |
| O12 | C25 | C26 | H35 | 120.1° | 120.1° |
| O12 | C25 | C26 | O13 | 80.3° | 69.6° |
| O12 | C25 | C26 | C27 | 38.5° | 175.0° |
| O12 | C25 | H34 | H35 | 119.6° | 120.0° |
| O12 | C25 | C26 | H36 | 155.5° | 52.8° |
| C1 | N2 | C4 | H1 | 179.2° | 180.0° |
| C25 | C26 | O13 | C29 | 101.7° | 159.3° |
| C25 | C26 | O13 | C27 | 123.1° | 118.9° |
| C25 | C26 | O13 | H36 | 123.7° | 122.3° |
| C25 | C26 | C27 | H36 | 116.8° | 122.2° |
| C25 | C26 | C27 | C28 | 88.2° | 142.8° |
| C25 | C26 | C27 | O14 | 154.1° | 98.5° |
| C26 | C25 | H34 | H35 | 119.6° | 120.0° |
| C25 | C26 | C27 | H37 | 30.0° | 24.0° |
| O13 | C29 | C28 | H42 | 115.3° | 118.8° |
| C29 | O13 | C26 | C27 | 21.4° | 40.5° |
| O13 | C29 | C28 | C27 | 32.2° | 24.0° |
| O13 | C29 | C28 | O18 | 153.9° | 142.6° |
| C29 | O13 | C26 | H36 | 134.6° | 78.3° |
| O13 | C29 | C28 | H40 | 82.6° | 94.8° |
| C26 | O13 | C29 | C28 | 6.6° | 40.5° |
| O13 | C26 | C27 | H36 | 113.7° | 118.9° |
| O13 | C26 | C27 | C28 | 41.3° | 23.9° |
| O13 | C26 | C27 | O14 | 76.4° | 142.6° |
| O13 | C26 | C25 | H34 | 159.6° | 50.4° |
| O13 | C26 | C25 | H35 | 39.8° | 170.4° |
| O13 | C26 | C27 | H37 | 159.6° | 94.9° |
| C26 | O13 | C29 | H42 | 108.2° | 78.3° |
| C29 | C28 | C27 | C26 | 45.0° | 0.0° |
| C29 | C28 | C27 | O18 | 121.8° | 118.7° |
| C29 | C28 | C27 | H40 | 114.7° | 118.8° |
| C29 | C28 | O18 | H40 | 122.8° | 122.7° |
| C29 | C28 | C27 | O14 | 70.9° | 118.6° |
| C29 | C28 | C27 | H37 | 163.1° | 118.7° |
| C29 | C28 | O18 | H41 | 180.0° | 65.3° |
| C26 | C27 | C28 | O14 | 116.0° | 118.7° |
| C26 | C27 | C28 | H37 | 118.0° | 118.7° |
| C26 | C27 | C28 | O18 | 166.9° | 118.7° |
| C26 | C27 | O14 | H37 | 123.2° | 122.6° |
| C26 | C27 | O14 | P3 | 111.5° | 120.0° |
| C27 | C26 | C25 | H34 | 81.6° | 65.0° |
| C27 | C26 | C25 | H35 | 158.6° | 55.0° |
| C26 | C27 | C28 | H40 | 69.7° | 118.8° |
| C27 | C28 | O18 | H40 | 122.9° | 122.6° |
| C28 | C27 | O14 | H37 | 125.4° | 122.8° |
| C28 | C27 | O14 | P3 | 137.1° | 125.4° |
| C28 | C27 | C26 | H36 | 155.0° | 95.0° |
| C27 | C28 | O18 | H41 | 65.7° | 180.0° |
| C27 | C28 | C29 | H42 | 83.2° | 94.8° |
| O18 | C28 | C27 | O14 | 50.9° | 0.0° |
| O18 | C28 | C27 | H37 | 75.1° | 122.6° |
| O18 | C28 | C29 | H42 | 38.6° | 23.8° |
| C27 | O14 | P3 | O17 | 27.3° | 55.0° |
| C27 | O14 | P3 | O16 | 146.7° | 65.0° |
| C27 | O14 | P3 | O15 | 93.4° | 175.0° |
| O14 | C27 | C26 | H36 | 37.3° | 23.7° |
| O14 | C27 | C28 | H40 | 174.4° | 122.5° |
| O14 | P3 | O17 | O16 | 106.4° | 120.0° |
| O14 | P3 | O17 | O15 | 112.7° | 120.0° |
| O14 | P3 | O16 | O15 | 108.6° | 120.0° |
| P3 | O14 | C27 | H37 | 11.8° | 2.6° |
| O14 | P3 | O15 | H38 | 114.4° | 180.0° |
| O14 | P3 | O16 | H39 | 111.4° | 60.0° |
| O17 | P3 | O16 | O15 | 140.0° | 120.0° |
| O17 | P3 | O15 | H38 | 0.0° | 60.0° |
| O17 | P3 | O16 | H39 | 0.0° | 180.0° |
| O16 | P3 | O15 | H38 | 140.3° | 60.0° |
| O15 | P3 | O16 | H39 | 140.0° | 60.0° |
| H3 | C6 | C7 | H4 | 55.3° | 12.9° |
| H3 | C6 | C7 | H5 | 58.9° | 106.1° |
| H4 | C7 | C8 | H6 | 56.9° | 2.2° |
| H5 | C7 | C8 | H6 | 57.3° | 121.3° |
| H6 | C8 | C9 | H7 | 0.2° | 3.2° |
| H7 | C9 | C10 | H8 | 56.4° | 8.7° |
| H7 | C9 | C10 | H9 | 58.2° | 128.4° |
| H12 | C14 | C15 | H14 | 167.7° | 180.0° |
| H12 | C14 | C15 | H15 | 48.4° | 60.0° |
| H13 | C14 | C15 | H14 | 72.5° | 60.0° |
| H13 | C14 | C15 | H15 | 168.1° | NaN° |
| H14 | C15 | N3 | H16 | 17.9° | 120.0° |
| H15 | C15 | N3 | H16 | 137.3° | 120.0° |
| H17 | C17 | C18 | H19 | 108.6° | 180.0° |
| H17 | C17 | C18 | H20 | 129.0° | 60.0° |
| H18 | C17 | C18 | H19 | 10.1° | 60.0° |
| H18 | C17 | C18 | H20 | 112.3° | 180.0° |
| H19 | C18 | N4 | H21 | 178.0° | 120.0° |
| H20 | C18 | N4 | H21 | 55.6° | 120.0° |
| H22 | C20 | O5 | H23 | 9.3° | 180.0° |
| H24 | C22 | H25 | H26 | 120.0° | 120.0° |
| H27 | C23 | H28 | H29 | 120.0° | 120.1° |
| H34 | C25 | C26 | H36 | 35.4° | 172.8° |
| H35 | C25 | C26 | H36 | 84.4° | 67.2° |
| H36 | C26 | C27 | H37 | 86.8° | 146.2° |
| H37 | C27 | C28 | H40 | 48.4° | 0.1° |
| H40 | C28 | O18 | H41 | 57.2° | 57.4° |
| H40 | C28 | C29 | H42 | 162.0° | 146.4° |
