C3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C5 | sing | 1.53Å | 1.56Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C8 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C9 | sing | 1.53Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | C7 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C8 | sing | 1.53Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C9 | sing | 1.53Å | 1.58Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C10 | sing | 1.53Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | N1 | sing | 1.39Å | 1.42Å | |
| C15 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.41Å | Aromatic |
| C17 | S1 | sing | 1.76Å | 1.78Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | C21 | sing | 1.47Å | 1.49Å | |
| N1 | C22 | sing | 1.47Å | 1.49Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H22A | sing | 1.09Å | 1.10Å | |
| C21 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H23A | sing | 1.09Å | 1.10Å | |
| C22 | H23B | sing | 1.09Å | 1.10Å | |
| C23 | N2 | sing | 1.35Å | 1.30Å | |
| C23 | O3 | doub | 1.21Å | 1.23Å | |
| N2 | C24 | sing | 1.46Å | 1.40Å | |
| N2 | HN25 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H26A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H27A | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H28A | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.56Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H29A | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H30A | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.56Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H31A | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H32A | sing | 1.09Å | 1.10Å | |
| C31 | N3 | sing | 1.46Å | 1.48Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H33A | sing | 1.09Å | 1.10Å | |
| N3 | S1 | sing | 1.66Å | 1.77Å | |
| N3 | HN34 | sing | 0.97Å | 1.00Å | |
| O1 | S1 | doub | 1.42Å | 1.61Å | |
| S1 | O2 | doub | 1.42Å | 1.60Å | |
| C32 | C33 | sing | 1.53Å | 1.56Å | |
| C9 | C33 | sing | 1.53Å | 1.57Å | |
| C23 | C32 | sing | 1.51Å | 1.45Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H39A | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 109.2° | 109.4° |
| C2 | C1 | H1 | 109.6° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C1 | C2 | C4 | 109.4° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.4° |
| C5 | C1 | H1 | 109.6° | 109.4° |
| C5 | C1 | H1A | 109.6° | 109.5° |
| C1 | C5 | C6 | 109.7° | 109.5° |
| C1 | C5 | C7 | 109.5° | 109.5° |
| C1 | C5 | H5 | 109.3° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| C3 | C2 | C4 | 109.2° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C2 | C3 | C8 | 109.4° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C4 | C2 | H2 | 109.9° | 109.5° |
| C2 | C4 | C9 | 110.9° | 109.5° |
| C2 | C4 | H4 | 109.0° | 109.5° |
| C2 | C4 | H4A | 109.0° | 109.5° |
| C8 | C3 | H3 | 109.5° | 109.5° |
| C8 | C3 | H3A | 109.5° | 109.5° |
| C3 | C8 | C6 | 109.6° | 109.5° |
| C3 | C8 | C10 | 109.4° | 109.5° |
| C3 | C8 | H8 | 109.6° | 109.4° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| C9 | C4 | H4 | 109.0° | 109.4° |
| C9 | C4 | H4A | 109.0° | 109.5° |
| C4 | C9 | C7 | 107.8° | 109.5° |
| C4 | C9 | C10 | 108.6° | 109.5° |
| C4 | C9 | C33 | 111.5° | 109.5° |
| H4 | C4 | H4A | 109.9° | 109.5° |
| C6 | C5 | C7 | 109.4° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | C8 | 109.3° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H6A | 109.5° | 109.4° |
| C7 | C5 | H5 | 109.6° | 109.4° |
| C5 | C7 | C9 | 111.1° | 109.4° |
| C5 | C7 | H7 | 108.9° | 109.5° |
| C5 | C7 | H7A | 108.9° | 109.5° |
| C8 | C6 | H6 | 109.6° | 109.5° |
| C8 | C6 | H6A | 109.5° | 109.5° |
| C6 | C8 | C10 | 109.7° | 109.5° |
| C6 | C8 | H8 | 109.2° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| C9 | C7 | H7 | 108.9° | 109.5° |
| C9 | C7 | H7A | 109.0° | 109.4° |
| C7 | C9 | C10 | 107.5° | 109.4° |
| C7 | C9 | C33 | 108.9° | 109.5° |
| H7 | C7 | H7A | 110.0° | 109.5° |
| C10 | C8 | H8 | 109.4° | 109.5° |
| C8 | C10 | C9 | 110.7° | 109.5° |
| C8 | C10 | H10 | 109.1° | 109.5° |
| C8 | C10 | H10A | 109.1° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H10A | 109.0° | 109.5° |
| C10 | C9 | C33 | 112.4° | 109.5° |
| H10 | C10 | H10A | 109.9° | 109.5° |
| C12 | C11 | C14 | 120.5° | 120.8° |
| C12 | C11 | H11 | 119.7° | 119.6° |
| C11 | C12 | C13 | 120.1° | 121.1° |
| C11 | C12 | H12 | 119.9° | 119.5° |
| C14 | C11 | H11 | 119.7° | 119.6° |
| C11 | C14 | C15 | 119.5° | 119.4° |
| C11 | C14 | N1 | 120.3° | 120.3° |
| C13 | C12 | H12 | 120.0° | 119.4° |
| C12 | C13 | C16 | 121.3° | 120.0° |
| C12 | C13 | H13 | 119.4° | 120.1° |
| C16 | C13 | H13 | 119.4° | 120.0° |
| C13 | C16 | C15 | 118.1° | 119.5° |
| C13 | C16 | C17 | 122.4° | 121.2° |
| C15 | C14 | N1 | 120.2° | 120.2° |
| C14 | C15 | C16 | 120.4° | 119.3° |
| C14 | C15 | C20 | 120.4° | 121.3° |
| C14 | N1 | C21 | 114.7° | 111.0° |
| C14 | N1 | C22 | 114.5° | 110.9° |
| C16 | C15 | C20 | 119.2° | 119.4° |
| C15 | C16 | C17 | 119.5° | 119.3° |
| C15 | C20 | C19 | 120.9° | 119.6° |
| C15 | C20 | H20 | 119.6° | 120.2° |
| C16 | C17 | C18 | 119.4° | 119.7° |
| C16 | C17 | S1 | 124.6° | 120.2° |
| C18 | C17 | S1 | 115.9° | 120.2° |
| C17 | C18 | C19 | 120.9° | 120.9° |
| C17 | C18 | H18 | 119.5° | 119.5° |
| C17 | S1 | N3 | 109.1° | 107.2° |
| C17 | S1 | O1 | 111.3° | 106.4° |
| C17 | S1 | O2 | 112.4° | 106.4° |
| C19 | C18 | H18 | 119.5° | 119.6° |
| C18 | C19 | C20 | 120.0° | 121.0° |
| C18 | C19 | H19 | 120.0° | 119.5° |
| C20 | C19 | H19 | 120.0° | 119.5° |
| C19 | C20 | H20 | 119.6° | 120.2° |
| C21 | N1 | C22 | 116.1° | 111.0° |
| N1 | C21 | H22 | 109.5° | 109.5° |
| N1 | C21 | H22A | 109.5° | 109.4° |
| N1 | C21 | H22B | 109.5° | 109.4° |
| N1 | C22 | H23 | 109.5° | 109.5° |
| N1 | C22 | H23A | 109.5° | 109.5° |
| N1 | C22 | H23B | 109.5° | 109.5° |
| H22 | C21 | H22A | 109.4° | 109.5° |
| H22 | C21 | H22B | 109.5° | 109.5° |
| H22A | C21 | H22B | 109.5° | 109.5° |
| H23 | C22 | H23A | 109.4° | 109.4° |
| H23 | C22 | H23B | 109.5° | 109.5° |
| H23A | C22 | H23B | 109.5° | 109.5° |
| N2 | C23 | O3 | 121.8° | 120.0° |
| C23 | N2 | C24 | 125.4° | 120.0° |
| C23 | N2 | HN25 | 117.3° | 120.0° |
| N2 | C23 | C32 | 119.3° | 120.0° |
| O3 | C23 | C32 | 118.9° | 120.0° |
| C24 | N2 | HN25 | 117.3° | 119.9° |
| N2 | C24 | C25 | 111.5° | 109.5° |
| N2 | C24 | H26 | 108.8° | 109.5° |
| N2 | C24 | H26A | 108.8° | 109.5° |
| C25 | C24 | H26 | 108.8° | 109.5° |
| C25 | C24 | H26A | 108.8° | 109.4° |
| C24 | C25 | C26 | 111.4° | 109.5° |
| C24 | C25 | H27 | 108.8° | 109.5° |
| C24 | C25 | H27A | 108.8° | 109.4° |
| H26 | C24 | H26A | 110.1° | 109.4° |
| C26 | C25 | H27 | 108.9° | 109.5° |
| C26 | C25 | H27A | 108.9° | 109.4° |
| C25 | C26 | C27 | 114.2° | 109.5° |
| C25 | C26 | H28 | 108.0° | 109.4° |
| C25 | C26 | H28A | 107.9° | 109.5° |
| H27 | C25 | H27A | 110.1° | 109.5° |
| C27 | C26 | H28 | 107.9° | 109.5° |
| C27 | C26 | H28A | 107.9° | 109.5° |
| C26 | C27 | C28 | 111.5° | 109.5° |
| C26 | C27 | H29 | 108.8° | 109.4° |
| C26 | C27 | H29A | 108.8° | 109.4° |
| H28 | C26 | H28A | 110.9° | 109.4° |
| C28 | C27 | H29 | 108.8° | 109.5° |
| C28 | C27 | H29A | 108.8° | 109.5° |
| C27 | C28 | C29 | 113.8° | 109.5° |
| C27 | C28 | H30 | 108.1° | 109.5° |
| C27 | C28 | H30A | 108.0° | 109.5° |
| H29 | C27 | H29A | 110.1° | 109.5° |
| C29 | C28 | H30 | 108.0° | 109.5° |
| C29 | C28 | H30A | 108.0° | 109.5° |
| C28 | C29 | C30 | 112.8° | 109.5° |
| C28 | C29 | H31 | 108.4° | 109.4° |
| C28 | C29 | H31A | 108.4° | 109.5° |
| H30 | C28 | H30A | 110.9° | 109.5° |
| C30 | C29 | H31 | 108.4° | 109.5° |
| C30 | C29 | H31A | 108.4° | 109.5° |
| C29 | C30 | C31 | 111.1° | 109.5° |
| C29 | C30 | H32 | 108.9° | 109.5° |
| C29 | C30 | H32A | 109.0° | 109.5° |
| H31 | C29 | H31A | 110.5° | 109.5° |
| C31 | C30 | H32 | 108.9° | 109.4° |
| C31 | C30 | H32A | 108.9° | 109.5° |
| C30 | C31 | N3 | 113.4° | 109.5° |
| C30 | C31 | H33 | 108.2° | 109.5° |
| C30 | C31 | H33A | 108.2° | 109.5° |
| H32 | C30 | H32A | 110.0° | 109.5° |
| N3 | C31 | H33 | 108.2° | 109.5° |
| N3 | C31 | H33A | 108.2° | 109.5° |
| C31 | N3 | S1 | 110.7° | 120.1° |
| C31 | N3 | HN34 | 109.1° | 120.0° |
| H33 | C31 | H33A | 110.7° | 109.4° |
| S1 | N3 | HN34 | 109.1° | 119.9° |
| N3 | S1 | O1 | 107.8° | 106.4° |
| N3 | S1 | O2 | 109.3° | 106.4° |
| O1 | S1 | O2 | 106.8° | 123.2° |
| C32 | C33 | C9 | 117.0° | 109.5° |
| C33 | C32 | C23 | 112.9° | 109.5° |
| C33 | C32 | H39 | 108.4° | 109.5° |
| C33 | C32 | H39A | 108.4° | 109.5° |
| C32 | C33 | H48 | 107.1° | 109.4° |
| C32 | C33 | H49 | 107.1° | 109.4° |
| C9 | C33 | H48 | 107.0° | 109.5° |
| C9 | C33 | H49 | 107.0° | 109.5° |
| C23 | C32 | H39 | 108.4° | 109.5° |
| C23 | C32 | H39A | 108.4° | 109.4° |
| H39 | C32 | H39A | 110.5° | 109.5° |
| H48 | C33 | H49 | 111.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 120.0° | 120.0° |
| C2 | C1 | C5 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1A | 120.1° | 120.1° |
| C1 | C2 | C3 | C4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H2 | 119.7° | 120.0° |
| C1 | C2 | C4 | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | C8 | 59.4° | 60.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3A | 60.6° | 60.0° |
| C1 | C2 | C4 | C9 | 60.6° | 60.0° |
| C1 | C2 | C4 | H4 | 59.4° | 59.9° |
| C1 | C2 | C4 | H4A | 179.4° | 180.0° |
| C2 | C1 | C5 | C6 | 59.9° | 60.0° |
| C2 | C1 | C5 | C7 | 60.1° | 60.0° |
| C2 | C1 | C5 | H5 | 179.8° | 180.0° |
| C5 | C1 | H1 | H1A | 120.1° | 120.0° |
| C5 | C1 | C2 | C3 | 59.5° | 60.0° |
| C5 | C1 | C2 | C4 | 60.5° | 60.0° |
| C5 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C5 | C6 | C7 | 120.1° | 120.0° |
| C1 | C5 | C6 | H5 | 119.9° | 120.0° |
| C1 | C5 | C7 | H5 | 119.9° | 120.0° |
| C1 | C5 | C6 | C8 | 60.4° | 60.0° |
| C1 | C5 | C6 | H6 | 59.6° | 60.0° |
| C1 | C5 | C6 | H6A | 179.6° | 180.0° |
| C1 | C5 | C7 | C9 | 59.9° | 60.0° |
| C1 | C5 | C7 | H7 | 179.9° | 180.0° |
| C1 | C5 | C7 | H7A | 60.2° | 59.9° |
| H1 | C1 | C2 | C3 | 60.5° | 60.0° |
| H1 | C1 | C2 | C4 | 179.5° | 180.0° |
| H1 | C1 | C2 | H2 | 59.3° | 60.0° |
| H1 | C1 | C5 | C6 | 60.1° | 60.0° |
| H1 | C1 | C5 | C7 | 179.9° | 180.0° |
| H1 | C1 | C5 | H5 | 59.8° | 60.0° |
| H1A | C1 | C2 | C3 | 179.5° | 180.0° |
| H1A | C1 | C2 | C4 | 59.5° | 59.9° |
| H1A | C1 | C2 | H2 | 60.7° | 60.0° |
| H1A | C1 | C5 | C6 | 179.9° | 180.0° |
| H1A | C1 | C5 | C7 | 59.9° | 60.0° |
| H1A | C1 | C5 | H5 | 60.2° | 60.0° |
| C3 | C2 | C4 | H2 | 119.9° | 120.0° |
| C2 | C3 | C8 | H3 | 120.0° | 120.0° |
| C2 | C3 | C8 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C3 | C2 | C4 | C9 | 59.8° | 60.0° |
| C3 | C2 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C4 | H4A | 60.2° | 60.0° |
| C2 | C3 | C8 | C6 | 59.7° | 60.0° |
| C2 | C3 | C8 | C10 | 60.7° | 60.0° |
| C2 | C3 | C8 | H8 | 179.4° | 180.0° |
| C4 | C2 | C3 | C8 | 60.6° | 60.0° |
| C4 | C2 | C3 | H3 | 59.3° | 60.0° |
| C4 | C2 | C3 | H3A | 179.4° | 180.0° |
| C2 | C4 | C9 | H4 | 120.0° | 120.0° |
| C2 | C4 | C9 | H4A | 120.0° | 120.0° |
| C2 | C4 | H4 | H4A | 119.4° | 120.0° |
| C2 | C4 | C9 | C7 | 58.3° | 60.0° |
| C2 | C4 | C9 | C10 | 57.8° | 60.0° |
| C2 | C4 | C9 | C33 | 177.8° | NaN° |
| H2 | C2 | C3 | C8 | 179.1° | 180.0° |
| H2 | C2 | C3 | H3 | 60.9° | 60.0° |
| H2 | C2 | C3 | H3A | 59.2° | 60.0° |
| H2 | C2 | C4 | C9 | 179.7° | 180.0° |
| H2 | C2 | C4 | H4 | 60.3° | 60.0° |
| H2 | C2 | C4 | H4A | 59.7° | 60.0° |
| C8 | C3 | H3 | H3A | 120.0° | 120.0° |
| C3 | C8 | C6 | C5 | 60.2° | 60.0° |
| C3 | C8 | C6 | C10 | 120.1° | 120.0° |
| C3 | C8 | C6 | H8 | 120.0° | 119.9° |
| C3 | C8 | C6 | H6 | 59.8° | 59.9° |
| C3 | C8 | C6 | H6A | 179.8° | 180.0° |
| C3 | C8 | C10 | H8 | 120.0° | 119.9° |
| C3 | C8 | C10 | C9 | 59.7° | 60.0° |
| C3 | C8 | C10 | H10 | 60.2° | 60.0° |
| C3 | C8 | C10 | H10A | 179.7° | 180.0° |
| H3 | C3 | C8 | C6 | 179.7° | 180.0° |
| H3 | C3 | C8 | C10 | 59.3° | 60.0° |
| H3 | C3 | C8 | H8 | 60.6° | 60.0° |
| H3A | C3 | C8 | C6 | 60.3° | 59.9° |
| H3A | C3 | C8 | C10 | 179.3° | 180.0° |
| H3A | C3 | C8 | H8 | 59.4° | 60.0° |
| C9 | C4 | H4 | H4A | 119.4° | 120.0° |
| C4 | C9 | C7 | C5 | 58.0° | 60.0° |
| C4 | C9 | C7 | C10 | 116.9° | 120.0° |
| C4 | C9 | C7 | C33 | 121.1° | 120.0° |
| C4 | C9 | C7 | H7 | 178.0° | 180.0° |
| C4 | C9 | C7 | H7A | 62.0° | 60.0° |
| C4 | C9 | C10 | C8 | 57.7° | 60.0° |
| C4 | C9 | C10 | C33 | 123.9° | 120.0° |
| C4 | C9 | C10 | H10 | 62.3° | 60.0° |
| C4 | C9 | C10 | H10A | 177.7° | 180.0° |
| C4 | C9 | C33 | C32 | 62.4° | NaN° |
| C4 | C9 | C33 | H48 | 57.6° | 60.0° |
| C4 | C9 | C33 | H49 | 177.6° | 60.0° |
| H4 | C4 | C9 | C7 | 61.7° | 60.0° |
| H4 | C4 | C9 | C10 | 177.8° | 180.0° |
| H4 | C4 | C9 | C33 | 57.8° | 60.0° |
| H4A | C4 | C9 | C7 | 178.3° | 180.0° |
| H4A | C4 | C9 | C10 | 62.2° | 60.0° |
| H4A | C4 | C9 | C33 | 62.2° | 60.0° |
| C6 | C5 | C7 | H5 | 119.9° | 120.0° |
| C5 | C6 | C8 | H6 | 120.0° | 120.0° |
| C5 | C6 | C8 | H6A | 120.0° | 119.9° |
| C5 | C6 | H6 | H6A | 120.1° | 120.0° |
| C6 | C5 | C7 | C9 | 60.3° | 60.0° |
| C6 | C5 | C7 | H7 | 59.6° | 60.0° |
| C6 | C5 | C7 | H7A | 179.6° | 179.9° |
| C5 | C6 | C8 | C10 | 59.9° | 60.0° |
| C5 | C6 | C8 | H8 | 179.8° | 180.0° |
| C7 | C5 | C6 | C8 | 59.6° | 60.0° |
| C7 | C5 | C6 | H6 | 179.7° | 180.0° |
| C7 | C5 | C6 | H6A | 60.3° | 60.0° |
| C5 | C7 | C9 | H7 | 120.0° | 120.0° |
| C5 | C7 | C9 | H7A | 120.0° | 120.0° |
| C5 | C7 | H7 | H7A | 119.3° | 120.0° |
| C5 | C7 | C9 | C10 | 58.9° | 60.0° |
| C5 | C7 | C9 | C33 | 179.1° | 180.0° |
| H5 | C5 | C6 | C8 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 60.3° | 60.0° |
| H5 | C5 | C6 | H6A | 59.7° | 60.0° |
| H5 | C5 | C7 | C9 | 179.8° | 180.0° |
| H5 | C5 | C7 | H7 | 60.2° | 60.0° |
| H5 | C5 | C7 | H7A | 59.7° | 60.1° |
| C8 | C6 | H6 | H6A | 120.1° | 120.0° |
| C6 | C8 | C10 | H8 | 119.8° | 120.0° |
| C6 | C8 | C10 | C9 | 60.5° | 60.0° |
| C6 | C8 | C10 | H10 | 179.5° | 180.0° |
| C6 | C8 | C10 | H10A | 59.5° | 60.0° |
| H6 | C6 | C8 | C10 | 179.9° | 180.0° |
| H6 | C6 | C8 | H8 | 60.2° | 60.0° |
| H6A | C6 | C8 | C10 | 60.1° | 59.9° |
| H6A | C6 | C8 | H8 | 59.8° | 60.1° |
| C9 | C7 | H7 | H7A | 119.4° | 120.0° |
| C7 | C9 | C10 | C8 | 58.7° | 60.0° |
| C7 | C9 | C10 | C33 | 119.8° | 120.0° |
| C7 | C9 | C10 | H10 | 178.7° | 180.0° |
| C7 | C9 | C10 | H10A | 61.3° | 60.0° |
| C7 | C9 | C33 | C32 | 178.8° | 60.0° |
| C7 | C9 | C33 | H48 | 61.2° | 60.0° |
| C7 | C9 | C33 | H49 | 58.8° | 179.9° |
| H7 | C7 | C9 | C10 | 61.1° | 60.0° |
| H7 | C7 | C9 | C33 | 60.9° | 60.0° |
| H7A | C7 | C9 | C10 | 178.9° | 180.0° |
| H7A | C7 | C9 | C33 | 59.1° | 60.0° |
| C8 | C10 | C9 | H10 | 120.0° | 120.0° |
| C8 | C10 | C9 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10A | 119.5° | 120.0° |
| C8 | C10 | C9 | C33 | 178.5° | 180.0° |
| H8 | C8 | C10 | C9 | 179.8° | 179.9° |
| H8 | C8 | C10 | H10 | 59.8° | 59.9° |
| H8 | C8 | C10 | H10A | 60.3° | 60.0° |
| C9 | C10 | H10 | H10A | 119.4° | 120.0° |
| C10 | C9 | C33 | C32 | 59.8° | 60.0° |
| C10 | C9 | C33 | H48 | 179.9° | 180.0° |
| C10 | C9 | C33 | H49 | 60.2° | 60.0° |
| H10 | C10 | C9 | C33 | 61.5° | 60.0° |
| H10A | C10 | C9 | C33 | 58.5° | 60.0° |
| C12 | C11 | C14 | H11 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 1.5° | 0.0° |
| C11 | C12 | C13 | H13 | 178.5° | 180.0° |
| C12 | C11 | C14 | C15 | 0.8° | 0.0° |
| C12 | C11 | C14 | N1 | 179.3° | 180.0° |
| C14 | C11 | C12 | C13 | 0.6° | 0.0° |
| C14 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C14 | C15 | N1 | 179.9° | 180.0° |
| C11 | C14 | C15 | C16 | 1.1° | 0.0° |
| C11 | C14 | C15 | C20 | 178.6° | 179.9° |
| C11 | C14 | N1 | C21 | 66.5° | 60.0° |
| C11 | C14 | N1 | C22 | 71.4° | 63.9° |
| H11 | C11 | C12 | C13 | 179.4° | 179.7° |
| H11 | C11 | C12 | H12 | 0.6° | 0.3° |
| H11 | C11 | C14 | C15 | 179.2° | 179.7° |
| H11 | C11 | C14 | N1 | 0.7° | 0.3° |
| C12 | C13 | C16 | H13 | 180.0° | 180.0° |
| C12 | C13 | C16 | C15 | 3.3° | 0.0° |
| C12 | C13 | C16 | C17 | 177.1° | 180.0° |
| H12 | C12 | C13 | C16 | 178.5° | 180.0° |
| H12 | C12 | C13 | H13 | 1.5° | 0.0° |
| C13 | C16 | C15 | C14 | 3.0° | 0.0° |
| C13 | C16 | C15 | C17 | 179.6° | 180.0° |
| C13 | C16 | C15 | C20 | 176.6° | 179.9° |
| C13 | C16 | C17 | C18 | 176.9° | 179.9° |
| C13 | C16 | C17 | S1 | 1.2° | 0.0° |
| H13 | C13 | C16 | C15 | 176.7° | 180.0° |
| H13 | C13 | C16 | C17 | 2.9° | 0.0° |
| C14 | C15 | C16 | C20 | 179.7° | 179.9° |
| C14 | C15 | C16 | C17 | 177.3° | 180.0° |
| C14 | C15 | C20 | C19 | 178.9° | 180.0° |
| C14 | C15 | C20 | H20 | 1.1° | 0.1° |
| C15 | C14 | N1 | C21 | 113.6° | 120.0° |
| C15 | C14 | N1 | C22 | 108.5° | 116.1° |
| N1 | C14 | C15 | C16 | 178.8° | 180.0° |
| N1 | C14 | C15 | C20 | 1.5° | 0.1° |
| C14 | N1 | C21 | C22 | 137.2° | 123.9° |
| C14 | N1 | C21 | H22 | 180.0° | 60.0° |
| C14 | N1 | C21 | H22A | 60.0° | 180.0° |
| C14 | N1 | C21 | H22B | 60.0° | 60.1° |
| C14 | N1 | C22 | H23 | 180.0° | 60.0° |
| C14 | N1 | C22 | H23A | 60.0° | 180.0° |
| C14 | N1 | C22 | H23B | 60.0° | 60.0° |
| C15 | C16 | C17 | C18 | 2.7° | 0.0° |
| C15 | C16 | C17 | S1 | 179.2° | 180.0° |
| C16 | C15 | C20 | C19 | 1.4° | 0.0° |
| C16 | C15 | C20 | H20 | 178.5° | 180.0° |
| C20 | C15 | C16 | C17 | 3.0° | 0.0° |
| C15 | C20 | C19 | C18 | 0.4° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C15 | C20 | C19 | H19 | 179.6° | 180.0° |
| C16 | C17 | C18 | S1 | 178.2° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.0° |
| C16 | C17 | C18 | H18 | 179.1° | 180.0° |
| C16 | C17 | S1 | N3 | 81.5° | 64.1° |
| C16 | C17 | S1 | O1 | 159.6° | 177.6° |
| C16 | C17 | S1 | O2 | 39.9° | 49.5° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| C18 | C17 | S1 | N3 | 96.6° | 116.0° |
| C18 | C17 | S1 | O1 | 22.2° | 2.4° |
| C18 | C17 | S1 | O2 | 142.0° | 130.5° |
| S1 | C17 | C18 | C19 | 179.1° | 180.0° |
| S1 | C17 | C18 | H18 | 0.8° | 0.0° |
| C17 | S1 | N3 | C31 | 61.5° | 64.0° |
| C17 | S1 | N3 | O1 | 121.0° | 113.5° |
| C17 | S1 | N3 | O2 | 123.3° | 113.6° |
| C17 | S1 | N3 | HN34 | 178.5° | 116.1° |
| C17 | S1 | O1 | O2 | 123.0° | 122.9° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| H18 | C18 | C19 | C20 | 179.3° | 180.0° |
| H18 | C18 | C19 | H19 | 0.6° | 0.0° |
| H19 | C19 | C20 | H20 | 0.4° | 0.1° |
| N1 | C21 | H22 | H22A | 120.0° | 119.9° |
| N1 | C21 | H22 | H22B | 120.0° | 120.0° |
| N1 | C21 | H22A | H22B | 120.0° | 119.9° |
| C21 | N1 | C22 | H23 | 42.7° | 176.1° |
| C21 | N1 | C22 | H23A | 162.7° | 56.1° |
| C21 | N1 | C22 | H23B | 77.3° | 63.9° |
| C22 | N1 | C21 | H22 | 42.8° | 63.9° |
| C22 | N1 | C21 | H22A | 77.2° | 56.1° |
| C22 | N1 | C21 | H22B | 162.8° | 176.0° |
| N1 | C22 | H23 | H23A | 120.0° | 120.0° |
| N1 | C22 | H23 | H23B | 120.0° | 120.1° |
| N1 | C22 | H23A | H23B | 120.0° | 120.0° |
| H22 | C21 | H22A | H22B | 120.0° | 120.1° |
| H23 | C22 | H23A | H23B | 120.0° | 120.0° |
| N2 | C23 | O3 | C32 | 178.9° | 180.0° |
| C23 | N2 | C24 | HN25 | 180.0° | 179.9° |
| C23 | N2 | C24 | C25 | 171.2° | 180.0° |
| C23 | N2 | C24 | H26 | 51.3° | 59.9° |
| C23 | N2 | C24 | H26A | 68.7° | 60.0° |
| N2 | C23 | C32 | C33 | 64.2° | 180.0° |
| N2 | C23 | C32 | H39 | 175.8° | 60.0° |
| N2 | C23 | C32 | H39A | 55.8° | 60.0° |
| O3 | C23 | N2 | C24 | 13.7° | 0.0° |
| O3 | C23 | N2 | HN25 | 166.3° | 180.0° |
| O3 | C23 | C32 | C33 | 114.8° | 0.0° |
| O3 | C23 | C32 | H39 | 5.2° | 120.1° |
| O3 | C23 | C32 | H39A | 125.2° | 120.0° |
| N2 | C24 | C25 | H26 | 120.0° | 120.1° |
| N2 | C24 | C25 | H26A | 120.0° | 120.0° |
| N2 | C24 | H26 | H26A | 119.2° | 120.0° |
| N2 | C24 | C25 | C26 | 178.4° | 180.0° |
| N2 | C24 | C25 | H27 | 61.6° | 60.0° |
| N2 | C24 | C25 | H27A | 58.3° | 60.0° |
| C24 | N2 | C23 | C32 | 167.4° | 180.0° |
| HN25 | N2 | C24 | C25 | 8.8° | 0.1° |
| HN25 | N2 | C24 | H26 | 128.7° | 120.0° |
| HN25 | N2 | C24 | H26A | 111.2° | 120.1° |
| HN25 | N2 | C23 | C32 | 12.6° | 0.1° |
| C25 | C24 | H26 | H26A | 119.2° | 119.9° |
| C24 | C25 | C26 | H27 | 120.0° | 120.1° |
| C24 | C25 | C26 | H27A | 120.0° | 120.0° |
| C24 | C25 | H27 | H27A | 119.2° | 120.0° |
| C24 | C25 | C26 | C27 | 176.9° | 180.0° |
| C24 | C25 | C26 | H28 | 56.9° | 60.0° |
| C24 | C25 | C26 | H28A | 63.1° | 60.0° |
| H26 | C24 | C25 | C26 | 58.4° | 59.9° |
| H26 | C24 | C25 | H27 | 178.4° | 180.0° |
| H26 | C24 | C25 | H27A | 61.7° | 60.0° |
| H26A | C24 | C25 | C26 | 61.7° | 60.0° |
| H26A | C24 | C25 | H27 | 58.4° | 60.1° |
| H26A | C24 | C25 | H27A | 178.3° | 179.9° |
| C26 | C25 | H27 | H27A | 119.2° | 120.0° |
| C25 | C26 | C27 | H28 | 120.0° | 120.0° |
| C25 | C26 | C27 | H28A | 120.0° | 120.0° |
| C25 | C26 | H28 | H28A | 118.1° | 119.9° |
| C25 | C26 | C27 | C28 | 179.9° | 180.0° |
| C25 | C26 | C27 | H29 | 59.9° | 60.0° |
| C25 | C26 | C27 | H29A | 60.1° | 60.0° |
| H27 | C25 | C26 | C27 | 63.1° | 60.0° |
| H27 | C25 | C26 | H28 | 176.9° | 180.0° |
| H27 | C25 | C26 | H28A | 56.9° | 60.1° |
| H27A | C25 | C26 | C27 | 56.9° | 60.0° |
| H27A | C25 | C26 | H28 | 63.1° | 60.0° |
| H27A | C25 | C26 | H28A | 176.9° | 179.9° |
| C27 | C26 | H28 | H28A | 118.0° | 120.0° |
| C26 | C27 | C28 | H29 | 120.0° | 119.9° |
| C26 | C27 | C28 | H29A | 120.0° | 120.0° |
| C26 | C27 | H29 | H29A | 119.2° | 119.9° |
| C26 | C27 | C28 | C29 | 179.6° | NaN° |
| C26 | C27 | C28 | H30 | 59.6° | 60.0° |
| C26 | C27 | C28 | H30A | 60.4° | 60.0° |
| H28 | C26 | C27 | C28 | 60.0° | 60.0° |
| H28 | C26 | C27 | H29 | 179.9° | 180.0° |
| H28 | C26 | C27 | H29A | 59.9° | 60.0° |
| H28A | C26 | C27 | C28 | 59.9° | 60.0° |
| H28A | C26 | C27 | H29 | 60.1° | 60.0° |
| H28A | C26 | C27 | H29A | 179.9° | 180.0° |
| C28 | C27 | H29 | H29A | 119.1° | 120.1° |
| C27 | C28 | C29 | H30 | 120.0° | 120.0° |
| C27 | C28 | C29 | H30A | 120.0° | 120.0° |
| C27 | C28 | H30 | H30A | 118.2° | 120.0° |
| C27 | C28 | C29 | C30 | 178.7° | 180.0° |
| C27 | C28 | C29 | H31 | 61.3° | 60.0° |
| C27 | C28 | C29 | H31A | 58.7° | 60.0° |
| H29 | C27 | C28 | C29 | 60.4° | 60.1° |
| H29 | C27 | C28 | H30 | 179.6° | 179.9° |
| H29 | C27 | C28 | H30A | 59.6° | 59.9° |
| H29A | C27 | C28 | C29 | 59.6° | 60.0° |
| H29A | C27 | C28 | H30 | 60.4° | 60.0° |
| H29A | C27 | C28 | H30A | 179.6° | 180.0° |
| C29 | C28 | H30 | H30A | 118.2° | 120.0° |
| C28 | C29 | C30 | H31 | 120.0° | 119.9° |
| C28 | C29 | C30 | H31A | 120.0° | 120.0° |
| C28 | C29 | H31 | H31A | 118.6° | 120.0° |
| C28 | C29 | C30 | C31 | 179.9° | 180.0° |
| C28 | C29 | C30 | H32 | 60.1° | 60.1° |
| C28 | C29 | C30 | H32A | 59.9° | 60.0° |
| H30 | C28 | C29 | C30 | 58.7° | 60.0° |
| H30 | C28 | C29 | H31 | 178.7° | 180.0° |
| H30 | C28 | C29 | H31A | 61.3° | 60.0° |
| H30A | C28 | C29 | C30 | 61.3° | 60.0° |
| H30A | C28 | C29 | H31 | 58.7° | 60.0° |
| H30A | C28 | C29 | H31A | 178.7° | 180.0° |
| C30 | C29 | H31 | H31A | 118.6° | 120.0° |
| C29 | C30 | C31 | H32 | 120.0° | 119.9° |
| C29 | C30 | C31 | H32A | 120.0° | 120.0° |
| C29 | C30 | H32 | H32A | 119.4° | 120.0° |
| C29 | C30 | C31 | N3 | 176.7° | 180.0° |
| C29 | C30 | C31 | H33 | 63.3° | 60.0° |
| C29 | C30 | C31 | H33A | 56.6° | 59.9° |
| H31 | C29 | C30 | C31 | 59.9° | 60.1° |
| H31 | C29 | C30 | H32 | 179.9° | 180.0° |
| H31 | C29 | C30 | H32A | 60.1° | 59.9° |
| H31A | C29 | C30 | C31 | 60.1° | 60.0° |
| H31A | C29 | C30 | H32 | 59.9° | 59.9° |
| H31A | C29 | C30 | H32A | 179.9° | 180.0° |
| C31 | C30 | H32 | H32A | 119.3° | 120.0° |
| C30 | C31 | N3 | H33 | 120.0° | 120.1° |
| C30 | C31 | N3 | H33A | 120.0° | 120.1° |
| C30 | C31 | H33 | H33A | 118.4° | 120.0° |
| C30 | C31 | N3 | S1 | 179.0° | 163.8° |
| C30 | C31 | N3 | HN34 | 61.0° | 16.2° |
| H32 | C30 | C31 | N3 | 56.7° | 60.0° |
| H32 | C30 | C31 | H33 | 176.7° | 180.0° |
| H32 | C30 | C31 | H33A | 63.3° | 60.0° |
| H32A | C30 | C31 | N3 | 63.3° | 60.0° |
| H32A | C30 | C31 | H33 | 56.7° | 60.0° |
| H32A | C30 | C31 | H33A | 176.7° | 180.0° |
| N3 | C31 | H33 | H33A | 118.4° | 119.9° |
| C31 | N3 | S1 | HN34 | 120.0° | 180.0° |
| C31 | N3 | S1 | O1 | 59.5° | 49.5° |
| C31 | N3 | S1 | O2 | 175.2° | 177.5° |
| H33 | C31 | N3 | S1 | 58.9° | 43.7° |
| H33 | C31 | N3 | HN34 | 179.0° | 136.3° |
| H33A | C31 | N3 | S1 | 61.0° | 76.2° |
| H33A | C31 | N3 | HN34 | 59.0° | 103.9° |
| N3 | S1 | O1 | O2 | 117.4° | 123.0° |
| HN34 | N3 | S1 | O1 | 60.6° | 130.4° |
| HN34 | N3 | S1 | O2 | 55.2° | 2.5° |
| C32 | C33 | C9 | H48 | 120.0° | 120.0° |
| C32 | C33 | C9 | H49 | 120.0° | 120.0° |
| C33 | C32 | C23 | H39 | 120.0° | 120.1° |
| C33 | C32 | C23 | H39A | 120.0° | 120.0° |
| C33 | C32 | H39 | H39A | 118.6° | 120.0° |
| C32 | C33 | H48 | H49 | 116.9° | 119.9° |
| C9 | C33 | C32 | C23 | 176.2° | 180.0° |
| C9 | C33 | C32 | H39 | 56.2° | 60.0° |
| C9 | C33 | C32 | H39A | 63.8° | 60.0° |
| C9 | C33 | H48 | H49 | 116.9° | 120.1° |
| C23 | C32 | H39 | H39A | 118.6° | 119.9° |
| C23 | C32 | C33 | H48 | 56.2° | 60.0° |
| C23 | C32 | C33 | H49 | 63.8° | 60.0° |
| H39 | C32 | C33 | H48 | 63.8° | 60.1° |
| H39 | C32 | C33 | H49 | 176.2° | 180.0° |
| H39A | C32 | C33 | H48 | 176.2° | 179.9° |
| H39A | C32 | C33 | H49 | 56.2° | 60.0° |
