M91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| O1 | C6 | doub | 1.22Å | 1.24Å | |
| S1 | C17 | sing | 1.81Å | 1.81Å | |
| S1 | C18 | sing | 1.81Å | 1.81Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.35Å | 1.47Å | |
| O2 | C6 | sing | 1.35Å | 1.33Å | |
| O2 | C7 | sing | 1.45Å | 1.43Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| N3 | C8 | sing | 1.35Å | 1.32Å | |
| N3 | C16 | sing | 1.46Å | 1.46Å | |
| O3 | C8 | doub | 1.21Å | 1.23Å | |
| N4 | C19 | sing | 1.35Å | 1.33Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| O4 | C19 | doub | 1.21Å | 1.23Å | |
| N5 | C29 | sing | 1.47Å | 1.40Å | |
| N5 | C30 | sing | 1.35Å | 1.41Å | |
| N5 | C34 | sing | 1.36Å | 1.42Å | |
| O5 | C28 | sing | 1.43Å | 1.42Å | |
| O6 | C30 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C28 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.41Å | 1.37Å | |
| C31 | C32 | doub | 1.36Å | 1.39Å | |
| C32 | C33 | sing | 1.40Å | 1.39Å | |
| C33 | C34 | doub | 1.35Å | 1.37Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 109.7° | 109.5° |
| N1 | C1 | C3 | 109.3° | 109.4° |
| N1 | C1 | H1 | 110.4° | 109.4° |
| C1 | N1 | HN1 | 109.5° | 111.0° |
| C1 | N1 | HN1A | 109.5° | 111.0° |
| C2 | C1 | C3 | 112.4° | 109.6° |
| C1 | C2 | C4 | 110.0° | 109.3° |
| C2 | C1 | H1 | 107.3° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | C2 | H2A | 109.3° | 109.5° |
| C1 | C3 | C5 | 108.3° | 109.3° |
| C3 | C1 | H1 | 107.7° | 109.4° |
| C1 | C3 | H3 | 109.9° | 109.5° |
| C1 | C3 | H3A | 109.9° | 109.5° |
| O1 | C6 | N2 | 120.4° | 120.0° |
| O1 | C6 | O2 | 121.3° | 120.0° |
| C17 | S1 | C18 | 110.7° | 103.0° |
| S1 | C17 | C16 | 100.1° | 109.5° |
| S1 | C17 | H17 | 112.7° | 109.5° |
| S1 | C17 | H17A | 112.7° | 109.5° |
| S1 | C18 | H18 | 109.5° | 109.5° |
| S1 | C18 | H18A | 109.5° | 109.4° |
| S1 | C18 | H18B | 109.4° | 109.5° |
| C2 | C4 | N2 | 111.1° | 108.8° |
| C4 | C2 | H2 | 109.3° | 109.5° |
| C4 | C2 | H2A | 109.3° | 109.5° |
| C2 | C4 | H4 | 108.9° | 109.6° |
| C2 | C4 | H4A | 108.9° | 109.6° |
| C4 | N2 | C5 | 117.1° | 118.7° |
| C4 | N2 | C6 | 117.0° | 120.6° |
| N2 | C4 | H4 | 108.9° | 109.6° |
| N2 | C4 | H4A | 108.9° | 109.6° |
| C5 | N2 | C6 | 125.9° | 120.6° |
| N2 | C5 | C3 | 109.5° | 108.8° |
| N2 | C5 | H5 | 109.5° | 109.6° |
| N2 | C5 | H5A | 109.5° | 109.6° |
| N2 | C6 | O2 | 118.3° | 120.0° |
| C6 | O2 | C7 | 116.7° | 117.0° |
| O2 | C7 | C8 | 113.3° | 109.4° |
| O2 | C7 | C9 | 112.8° | 109.5° |
| O2 | C7 | H7 | 104.3° | 109.5° |
| C5 | C3 | H3 | 109.9° | 109.5° |
| C5 | C3 | H3A | 109.9° | 109.5° |
| C3 | C5 | H5 | 109.4° | 109.5° |
| C3 | C5 | H5A | 109.4° | 109.6° |
| C8 | N3 | C16 | 123.9° | 120.0° |
| N3 | C8 | O3 | 124.5° | 120.0° |
| N3 | C8 | C7 | 114.7° | 120.0° |
| C8 | N3 | HN3 | 118.1° | 120.0° |
| N3 | C16 | C17 | 110.0° | 109.5° |
| N3 | C16 | C19 | 110.0° | 109.5° |
| C16 | N3 | HN3 | 118.0° | 120.0° |
| N3 | C16 | H16 | 111.6° | 109.5° |
| O3 | C8 | C7 | 120.8° | 120.0° |
| C19 | N4 | C20 | 121.2° | 120.0° |
| N4 | C19 | O4 | 123.1° | 120.0° |
| N4 | C19 | C16 | 116.1° | 120.0° |
| C19 | N4 | HN4 | 119.4° | 120.0° |
| N4 | C20 | C21 | 110.6° | 109.5° |
| N4 | C20 | C28 | 110.4° | 109.5° |
| C20 | N4 | HN4 | 119.4° | 120.0° |
| N4 | C20 | H20 | 109.2° | 109.4° |
| O4 | C19 | C16 | 120.2° | 120.0° |
| C29 | N5 | C30 | 123.6° | 119.6° |
| C29 | N5 | C34 | 120.8° | 119.6° |
| N5 | C29 | C28 | 126.2° | 109.4° |
| N5 | C29 | H29 | 104.3° | 109.5° |
| N5 | C29 | H29A | 104.2° | 109.5° |
| C30 | N5 | C34 | 115.4° | 120.7° |
| N5 | C30 | O6 | 118.2° | 120.0° |
| N5 | C30 | C31 | 121.9° | 120.0° |
| N5 | C34 | C33 | 122.1° | 120.7° |
| N5 | C34 | H34 | 119.0° | 119.6° |
| O5 | C28 | C20 | 110.3° | 109.5° |
| O5 | C28 | C29 | 110.6° | 109.5° |
| C28 | O5 | HO5 | 109.5° | 113.9° |
| O5 | C28 | H28 | 109.4° | 109.4° |
| O6 | C30 | C31 | 119.9° | 120.0° |
| C8 | C7 | C9 | 109.5° | 109.5° |
| C8 | C7 | H7 | 108.0° | 109.4° |
| C7 | C9 | C10 | 112.9° | 109.5° |
| C9 | C7 | H7 | 108.6° | 109.5° |
| C7 | C9 | H9 | 108.3° | 109.5° |
| C7 | C9 | H9A | 108.4° | 109.5° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | C12 | 120.5° | 120.0° |
| C10 | C9 | H9 | 108.4° | 109.5° |
| C10 | C9 | H9A | 108.3° | 109.5° |
| C11 | C10 | C12 | 118.9° | 120.0° |
| C10 | C11 | C13 | 120.7° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C10 | C12 | C14 | 120.8° | 120.0° |
| C10 | C12 | H12 | 119.6° | 120.0° |
| C11 | C13 | C15 | 119.9° | 120.0° |
| C13 | C11 | H11 | 119.6° | 120.0° |
| C11 | C13 | H13 | 120.0° | 120.0° |
| C12 | C14 | C15 | 119.8° | 120.0° |
| C14 | C12 | H12 | 119.6° | 120.0° |
| C12 | C14 | H14 | 120.1° | 120.0° |
| C13 | C15 | C14 | 119.8° | 120.0° |
| C15 | C13 | H13 | 120.0° | 120.0° |
| C13 | C15 | H15 | 120.1° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C17 | C16 | C19 | 116.6° | 109.5° |
| C17 | C16 | H16 | 104.2° | 109.4° |
| C16 | C17 | H17 | 112.7° | 109.5° |
| C16 | C17 | H17A | 112.7° | 109.4° |
| C19 | C16 | H16 | 104.2° | 109.4° |
| C21 | C20 | C28 | 112.6° | 109.5° |
| C20 | C21 | C22 | 116.3° | 109.5° |
| C21 | C20 | H20 | 106.9° | 109.5° |
| C20 | C21 | H21 | 107.2° | 109.5° |
| C20 | C21 | H21A | 107.2° | 109.5° |
| C20 | C28 | C29 | 113.0° | 109.5° |
| C28 | C20 | H20 | 107.0° | 109.4° |
| C20 | C28 | H28 | 106.8° | 109.4° |
| C21 | C22 | C23 | 112.1° | 109.5° |
| C21 | C22 | C24 | 112.5° | 109.5° |
| C22 | C21 | H21 | 107.2° | 109.5° |
| C22 | C21 | H21A | 107.3° | 109.5° |
| C21 | C22 | H22 | 106.1° | 109.5° |
| C23 | C22 | C24 | 111.4° | 109.5° |
| C22 | C23 | C25 | 111.3° | 109.5° |
| C23 | C22 | H22 | 107.3° | 109.5° |
| C22 | C23 | H23 | 108.8° | 109.5° |
| C22 | C23 | H23A | 108.9° | 109.5° |
| C22 | C24 | C26 | 111.2° | 109.5° |
| C24 | C22 | H22 | 106.9° | 109.5° |
| C22 | C24 | H24 | 108.9° | 109.5° |
| C22 | C24 | H24A | 108.9° | 109.5° |
| C23 | C25 | C27 | 111.4° | 109.4° |
| C25 | C23 | H23 | 108.9° | 109.5° |
| C25 | C23 | H23A | 108.8° | 109.4° |
| C23 | C25 | H25 | 108.8° | 109.5° |
| C23 | C25 | H25A | 108.8° | 109.5° |
| C24 | C26 | C27 | 111.9° | 109.5° |
| C26 | C24 | H24 | 108.9° | 109.5° |
| C26 | C24 | H24A | 108.9° | 109.5° |
| C24 | C26 | H26 | 108.7° | 109.5° |
| C24 | C26 | H26A | 108.7° | 109.5° |
| C25 | C27 | C26 | 111.9° | 109.5° |
| C27 | C25 | H25 | 108.8° | 109.4° |
| C27 | C25 | H25A | 108.8° | 109.5° |
| C25 | C27 | H27 | 108.7° | 109.5° |
| C25 | C27 | H27A | 108.7° | 109.5° |
| C27 | C26 | H26 | 108.7° | 109.5° |
| C27 | C26 | H26A | 108.7° | 109.5° |
| C26 | C27 | H27 | 108.6° | 109.5° |
| C26 | C27 | H27A | 108.6° | 109.4° |
| C29 | C28 | H28 | 106.5° | 109.5° |
| C28 | C29 | H29 | 104.2° | 109.5° |
| C28 | C29 | H29A | 104.2° | 109.4° |
| C30 | C31 | C32 | 121.1° | 119.3° |
| C30 | C31 | H31 | 119.4° | 120.3° |
| C31 | C32 | C33 | 118.4° | 119.3° |
| C32 | C31 | H31 | 119.4° | 120.3° |
| C31 | C32 | H32 | 120.8° | 120.4° |
| C32 | C33 | C34 | 121.1° | 119.9° |
| C33 | C32 | H32 | 120.8° | 120.3° |
| C32 | C33 | H33 | 119.5° | 120.1° |
| C34 | C33 | H33 | 119.4° | 120.0° |
| C33 | C34 | H34 | 119.0° | 119.7° |
| HN1 | N1 | HN1A | 109.5° | 111.1° |
| H2 | C2 | H2A | 109.6° | 109.5° |
| H3 | C3 | H3A | 109.1° | 109.6° |
| H4 | C4 | H4A | 110.0° | 109.7° |
| H5 | C5 | H5A | 109.5° | 109.7° |
| H9 | C9 | H9A | 110.6° | 109.5° |
| H17 | C17 | H17A | 106.0° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H21 | C21 | H21A | 111.6° | 109.4° |
| H23 | C23 | H23A | 110.1° | 109.5° |
| H24 | C24 | H24A | 110.0° | 109.5° |
| H25 | C25 | H25A | 110.1° | 109.5° |
| H26 | C26 | H26A | 110.2° | 109.5° |
| H27 | C27 | H27A | 110.3° | 109.5° |
| H29 | C29 | H29A | 114.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 121.9° | 120.0° |
| N1 | C1 | C2 | H1 | 120.0° | 119.9° |
| N1 | C1 | C3 | H1 | 120.0° | 119.9° |
| N1 | C1 | C2 | C4 | 119.6° | 178.6° |
| N1 | C1 | C3 | C5 | 175.4° | 178.6° |
| C1 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| N1 | C1 | C2 | H2 | 0.4° | 61.5° |
| N1 | C1 | C2 | H2A | 120.4° | 58.6° |
| N1 | C1 | C3 | H3 | 64.6° | 58.6° |
| N1 | C1 | C3 | H3A | 55.4° | 61.5° |
| C2 | C1 | C3 | H1 | 117.9° | 120.1° |
| C1 | C2 | C4 | H2 | 120.0° | 119.9° |
| C1 | C2 | C4 | H2A | 120.0° | 120.0° |
| C1 | C2 | C4 | N2 | 53.9° | 54.6° |
| C2 | C1 | C3 | C5 | 53.3° | 61.4° |
| C2 | C1 | N1 | HN1 | 180.0° | 180.0° |
| C2 | C1 | N1 | HN1A | 60.0° | 56.0° |
| C1 | C2 | H2 | H2A | 119.8° | 120.1° |
| C2 | C1 | C3 | H3 | 173.3° | 178.7° |
| C2 | C1 | C3 | H3A | 66.7° | 58.5° |
| C1 | C2 | C4 | H4 | 66.1° | 174.4° |
| C1 | C2 | C4 | H4A | 173.9° | 65.2° |
| C3 | C1 | C2 | C4 | 2.3° | 61.4° |
| C1 | C3 | C5 | N2 | 59.7° | 54.6° |
| C1 | C3 | C5 | H3 | 120.0° | 119.9° |
| C1 | C3 | C5 | H3A | 120.0° | 119.9° |
| C3 | C1 | N1 | HN1 | 56.3° | 59.8° |
| C3 | C1 | N1 | HN1A | 176.4° | 176.1° |
| C3 | C1 | C2 | H2 | 122.3° | 58.6° |
| C3 | C1 | C2 | H2A | 117.7° | 178.6° |
| C1 | C3 | H3 | H3A | 120.5° | 120.1° |
| C1 | C3 | C5 | H5 | 179.7° | 174.4° |
| C1 | C3 | C5 | H5A | 60.3° | 65.2° |
| O1 | C6 | N2 | C4 | 2.2° | 0.0° |
| O1 | C6 | N2 | C5 | 179.8° | 180.0° |
| O1 | C6 | N2 | O2 | 179.5° | 180.0° |
| O1 | C6 | O2 | C7 | 4.1° | 0.0° |
| S1 | C17 | C16 | N3 | 167.9° | 60.0° |
| S1 | C17 | C16 | H17 | 120.0° | 120.0° |
| S1 | C17 | C16 | H17A | 120.0° | 120.0° |
| S1 | C17 | C16 | C19 | 66.0° | 180.0° |
| S1 | C17 | C16 | H16 | 48.1° | 60.1° |
| S1 | C17 | H17 | H17A | 123.8° | 120.0° |
| C17 | S1 | C18 | H18 | 180.0° | 60.0° |
| C17 | S1 | C18 | H18A | 60.0° | 60.0° |
| C17 | S1 | C18 | H18B | 60.0° | 180.0° |
| C18 | S1 | C17 | C16 | 153.1° | 180.0° |
| C18 | S1 | C17 | H17 | 86.9° | 60.0° |
| C18 | S1 | C17 | H17A | 33.1° | 60.0° |
| S1 | C18 | H18 | H18A | 120.0° | 120.0° |
| S1 | C18 | H18 | H18B | 120.0° | 120.0° |
| S1 | C18 | H18A | H18B | 120.0° | 120.0° |
| C2 | C4 | N2 | H4 | 120.0° | 119.8° |
| C2 | C4 | N2 | H4A | 120.0° | 119.8° |
| C2 | C4 | N2 | C5 | 49.6° | 53.6° |
| C2 | C4 | N2 | C6 | 128.6° | 126.4° |
| C4 | C2 | C1 | H1 | 120.4° | 58.7° |
| C4 | C2 | H2 | H2A | 119.8° | 120.1° |
| C2 | C4 | H4 | H4A | 119.3° | 120.4° |
| C4 | N2 | C5 | C6 | 178.0° | 180.0° |
| C4 | N2 | C6 | O2 | 178.3° | 180.0° |
| C4 | N2 | C5 | C3 | 8.2° | 53.6° |
| N2 | C4 | C2 | H2 | 173.9° | 65.3° |
| N2 | C4 | C2 | H2A | 66.1° | 174.6° |
| N2 | C4 | H4 | H4A | 119.4° | 120.3° |
| C4 | N2 | C5 | H5 | 128.2° | 173.4° |
| C4 | N2 | C5 | H5A | 111.8° | 66.2° |
| C5 | N2 | C6 | O2 | 0.2° | 0.0° |
| N2 | C5 | C3 | H5 | 120.0° | 119.8° |
| N2 | C5 | C3 | H5A | 120.0° | 119.8° |
| N2 | C5 | C3 | H3 | 179.7° | 174.5° |
| N2 | C5 | C3 | H3A | 60.3° | 65.3° |
| C5 | N2 | C4 | H4 | 70.4° | 173.4° |
| C5 | N2 | C4 | H4A | 169.6° | 66.2° |
| N2 | C5 | H5 | H5A | 120.0° | 120.4° |
| N2 | C6 | O2 | C7 | 175.5° | 179.9° |
| C6 | N2 | C5 | C3 | 173.8° | 126.4° |
| C6 | N2 | C4 | H4 | 111.4° | 6.6° |
| C6 | N2 | C4 | H4A | 8.6° | 113.8° |
| C6 | N2 | C5 | H5 | 53.8° | 6.6° |
| C6 | N2 | C5 | H5A | 66.2° | 113.8° |
| C6 | O2 | C7 | C8 | 53.6° | 150.0° |
| C6 | O2 | C7 | C9 | 178.7° | 90.0° |
| C6 | O2 | C7 | H7 | 63.6° | 30.1° |
| O2 | C7 | C8 | N3 | 146.1° | 180.0° |
| O2 | C7 | C8 | O3 | 34.8° | 0.0° |
| O2 | C7 | C8 | C9 | 126.9° | 120.0° |
| O2 | C7 | C8 | H7 | 115.0° | 120.0° |
| O2 | C7 | C9 | H7 | 115.1° | 120.1° |
| O2 | C7 | C9 | C10 | 50.3° | 65.0° |
| O2 | C7 | C9 | H9 | 69.7° | 55.0° |
| O2 | C7 | C9 | H9A | 170.3° | 175.0° |
| C5 | C3 | C1 | H1 | 64.6° | 58.7° |
| C5 | C3 | H3 | H3A | 120.5° | 120.1° |
| C3 | C5 | H5 | H5A | 120.0° | 120.3° |
| C8 | N3 | C16 | HN3 | 180.0° | 180.0° |
| N3 | C8 | O3 | C7 | 179.0° | 180.0° |
| N3 | C8 | C7 | C9 | 87.0° | 60.0° |
| C8 | N3 | C16 | C17 | 96.2° | 85.0° |
| C8 | N3 | C16 | C19 | 134.0° | 155.0° |
| N3 | C8 | C7 | H7 | 31.1° | 60.0° |
| C8 | N3 | C16 | H16 | 18.9° | 35.0° |
| C16 | N3 | C8 | O3 | 1.9° | 0.0° |
| N3 | C16 | C19 | N4 | 84.5° | 180.0° |
| N3 | C16 | C19 | O4 | 87.1° | 0.0° |
| C16 | N3 | C8 | C7 | 177.1° | 180.0° |
| N3 | C16 | C17 | C19 | 126.1° | 120.0° |
| N3 | C16 | C17 | H16 | 119.7° | 120.0° |
| N3 | C16 | C19 | H16 | 119.7° | 120.0° |
| N3 | C16 | C17 | H17 | 72.1° | 180.0° |
| N3 | C16 | C17 | H17A | 47.9° | 60.0° |
| O3 | C8 | C7 | C9 | 92.0° | 120.0° |
| O3 | C8 | N3 | HN3 | 178.1° | 180.0° |
| O3 | C8 | C7 | H7 | 149.9° | 120.0° |
| C19 | N4 | C20 | HN4 | 180.0° | 179.9° |
| N4 | C19 | O4 | C16 | 171.0° | 179.9° |
| N4 | C19 | C16 | C17 | 149.3° | 59.9° |
| C19 | N4 | C20 | C21 | 129.0° | 88.3° |
| C19 | N4 | C20 | C28 | 105.7° | 151.7° |
| N4 | C19 | C16 | H16 | 35.2° | 60.0° |
| C19 | N4 | C20 | H20 | 11.6° | 31.8° |
| C20 | N4 | C19 | O4 | 4.0° | 5.1° |
| N4 | C20 | C28 | O5 | 78.8° | 60.1° |
| C20 | N4 | C19 | C16 | 175.4° | 174.9° |
| N4 | C20 | C21 | C28 | 124.1° | 120.0° |
| N4 | C20 | C21 | H20 | 118.7° | 120.0° |
| N4 | C20 | C28 | H20 | 118.7° | 119.9° |
| N4 | C20 | C21 | C22 | 81.7° | 175.5° |
| N4 | C20 | C28 | C29 | 45.6° | 60.0° |
| N4 | C20 | C21 | H21 | 38.3° | 55.5° |
| N4 | C20 | C21 | H21A | 158.3° | 64.4° |
| N4 | C20 | C28 | H28 | 162.4° | 180.0° |
| O4 | C19 | C16 | C17 | 39.0° | 120.0° |
| O4 | C19 | N4 | HN4 | 176.0° | 174.9° |
| O4 | C19 | C16 | H16 | 153.2° | 120.1° |
| C29 | N5 | C30 | C34 | 175.4° | 179.6° |
| N5 | C29 | C28 | O5 | 98.0° | 60.0° |
| C29 | N5 | C30 | O6 | 3.8° | 0.1° |
| N5 | C29 | C28 | C20 | 137.8° | 180.0° |
| N5 | C29 | C28 | H29 | 120.0° | 120.0° |
| N5 | C29 | C28 | H29A | 120.0° | 120.0° |
| C29 | N5 | C30 | C31 | 177.3° | 179.9° |
| C29 | N5 | C34 | C33 | 177.4° | 179.8° |
| N5 | C29 | C28 | H28 | 20.8° | 60.0° |
| N5 | C29 | H29 | H29A | 113.1° | 120.0° |
| C29 | N5 | C34 | H34 | 2.6° | 0.1° |
| N5 | C30 | O6 | C31 | 178.9° | 180.0° |
| C30 | N5 | C29 | C28 | 81.4° | 90.0° |
| N5 | C30 | C31 | C32 | 1.2° | 0.1° |
| C30 | N5 | C34 | C33 | 1.9° | 0.6° |
| C30 | N5 | C29 | H29 | 38.5° | 149.9° |
| C30 | N5 | C29 | H29A | 158.5° | 29.9° |
| N5 | C30 | C31 | H31 | 178.8° | 179.9° |
| C30 | N5 | C34 | H34 | 178.1° | 179.7° |
| C34 | N5 | C30 | O6 | 179.2° | 179.7° |
| C34 | N5 | C29 | C28 | 103.4° | 90.4° |
| C34 | N5 | C30 | C31 | 1.9° | 0.3° |
| N5 | C34 | C33 | C32 | 1.2° | 0.6° |
| N5 | C34 | C33 | H34 | 180.0° | 179.7° |
| C34 | N5 | C29 | H29 | 136.6° | 29.7° |
| C34 | N5 | C29 | H29A | 16.6° | 149.7° |
| N5 | C34 | C33 | H33 | 178.8° | 179.7° |
| O5 | C28 | C20 | C21 | 45.4° | 60.0° |
| O5 | C28 | C20 | C29 | 124.4° | 120.0° |
| O5 | C28 | C20 | H28 | 118.8° | 119.9° |
| O5 | C28 | C29 | H28 | 118.8° | 120.0° |
| O5 | C28 | C20 | H20 | 162.5° | 180.0° |
| O5 | C28 | C29 | H29 | 142.0° | 180.0° |
| O5 | C28 | C29 | H29A | 22.0° | 60.0° |
| O6 | C30 | C31 | C32 | 180.0° | 180.0° |
| O6 | C30 | C31 | H31 | 0.0° | 0.0° |
| C8 | C7 | C9 | H7 | 117.7° | 119.9° |
| C8 | C7 | C9 | C10 | 177.5° | 175.0° |
| C7 | C8 | N3 | HN3 | 2.9° | 0.0° |
| C8 | C7 | C9 | H9 | 57.5° | 65.0° |
| C8 | C7 | C9 | H9A | 62.5° | 54.9° |
| C7 | C9 | C10 | H9 | 120.0° | 120.0° |
| C7 | C9 | C10 | H9A | 120.0° | 120.0° |
| C7 | C9 | C10 | C11 | 114.2° | 90.0° |
| C7 | C9 | C10 | C12 | 65.0° | 90.3° |
| C7 | C9 | H9 | H9A | 118.6° | 120.0° |
| C9 | C10 | C11 | C12 | 179.2° | 179.7° |
| C9 | C10 | C11 | C13 | 179.8° | 180.0° |
| C9 | C10 | C12 | C14 | 179.6° | 180.0° |
| C10 | C9 | C7 | H7 | 64.8° | 55.0° |
| C10 | C9 | H9 | H9A | 118.6° | 120.0° |
| C9 | C10 | C11 | H11 | 0.2° | 0.1° |
| C9 | C10 | C12 | H12 | 0.4° | 0.0° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C11 | C10 | C12 | C14 | 0.3° | 0.3° |
| C10 | C11 | C13 | C15 | 0.5° | 0.1° |
| C11 | C10 | C9 | H9 | 125.8° | 30.0° |
| C11 | C10 | C9 | H9A | 5.8° | 150.0° |
| C11 | C10 | C12 | H12 | 179.7° | 179.7° |
| C10 | C11 | C13 | H13 | 179.5° | 179.9° |
| C12 | C10 | C11 | C13 | 0.6° | 0.3° |
| C10 | C12 | C14 | H12 | 180.0° | 180.0° |
| C10 | C12 | C14 | C15 | 0.0° | 0.1° |
| C12 | C10 | C9 | H9 | 55.0° | 149.7° |
| C12 | C10 | C9 | H9A | 175.0° | 29.7° |
| C12 | C10 | C11 | H11 | 179.4° | 179.7° |
| C10 | C12 | C14 | H14 | 180.0° | 180.0° |
| C11 | C13 | C15 | H13 | 180.0° | 180.0° |
| C11 | C13 | C15 | C14 | 0.1° | 0.2° |
| C11 | C13 | C15 | H15 | 179.9° | 180.0° |
| C12 | C14 | C15 | C13 | 0.1° | 0.2° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | H15 | 179.8° | 180.0° |
| C13 | C15 | C14 | H15 | 180.0° | 179.8° |
| C15 | C13 | C11 | H11 | 179.5° | 180.0° |
| C13 | C15 | C14 | H14 | 179.9° | 179.7° |
| C15 | C14 | C12 | H12 | 180.0° | 180.0° |
| C14 | C15 | C13 | H13 | 179.9° | 179.8° |
| C17 | C16 | C19 | H16 | 114.1° | 119.9° |
| C17 | C16 | N3 | HN3 | 83.8° | 95.0° |
| C16 | C17 | H17 | H17A | 123.8° | 120.0° |
| C19 | C16 | N3 | HN3 | 46.0° | 25.0° |
| C16 | C19 | N4 | HN4 | 4.6° | 5.2° |
| C19 | C16 | C17 | H17 | 54.0° | 60.0° |
| C19 | C16 | C17 | H17A | 174.0° | 60.0° |
| C21 | C20 | C28 | H20 | 117.1° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C20 | C21 | C22 | C23 | 143.7° | 174.0° |
| C20 | C21 | C22 | C24 | 17.1° | 66.0° |
| C21 | C20 | C28 | C29 | 169.8° | 180.0° |
| C21 | C20 | N4 | HN4 | 51.0° | 91.7° |
| C20 | C21 | H21 | H21A | 117.2° | 120.0° |
| C20 | C21 | C22 | H22 | 99.4° | 54.0° |
| C21 | C20 | C28 | H28 | 73.4° | 59.9° |
| C28 | C20 | C21 | C22 | 154.2° | 64.4° |
| C20 | C28 | C29 | H28 | 117.0° | 120.0° |
| C28 | C20 | N4 | HN4 | 74.3° | 28.4° |
| C20 | C28 | O5 | HO5 | 180.0° | 60.0° |
| C28 | C20 | C21 | H21 | 85.8° | 175.5° |
| C28 | C20 | C21 | H21A | 34.2° | 55.6° |
| C20 | C28 | C29 | H29 | 17.8° | 60.0° |
| C20 | C28 | C29 | H29A | 102.2° | 60.0° |
| C21 | C22 | C23 | C24 | 127.2° | 120.0° |
| C21 | C22 | C23 | H22 | 116.1° | 120.0° |
| C21 | C22 | C24 | H22 | 116.1° | 120.0° |
| C21 | C22 | C23 | C25 | 177.1° | 180.0° |
| C21 | C22 | C24 | C26 | 177.8° | 180.0° |
| C22 | C21 | C20 | H20 | 37.1° | 55.5° |
| C22 | C21 | H21 | H21A | 117.2° | 120.0° |
| C21 | C22 | C23 | H23 | 62.9° | 60.0° |
| C21 | C22 | C23 | H23A | 57.1° | 60.0° |
| C21 | C22 | C24 | H24 | 57.7° | 60.0° |
| C21 | C22 | C24 | H24A | 62.3° | 60.0° |
| C23 | C22 | C24 | H22 | 117.0° | 120.0° |
| C22 | C23 | C25 | H23 | 120.0° | 120.0° |
| C22 | C23 | C25 | H23A | 120.0° | 120.0° |
| C23 | C22 | C24 | C26 | 55.3° | 60.0° |
| C22 | C23 | C25 | C27 | 54.7° | 60.0° |
| C23 | C22 | C21 | H21 | 23.7° | 66.0° |
| C23 | C22 | C21 | H21A | 96.3° | 54.0° |
| C22 | C23 | H23 | H23A | 119.2° | 120.0° |
| C23 | C22 | C24 | H24 | 175.3° | 180.0° |
| C23 | C22 | C24 | H24A | 64.7° | 60.0° |
| C22 | C23 | C25 | H25 | 174.8° | 180.0° |
| C22 | C23 | C25 | H25A | 65.3° | 60.0° |
| C24 | C22 | C23 | C25 | 55.8° | 60.0° |
| C22 | C24 | C26 | H24 | 120.0° | 120.0° |
| C22 | C24 | C26 | H24A | 120.0° | 120.0° |
| C22 | C24 | C26 | C27 | 54.1° | 60.0° |
| C24 | C22 | C21 | H21 | 102.8° | 54.0° |
| C24 | C22 | C21 | H21A | 137.2° | 174.0° |
| C24 | C22 | C23 | H23 | 64.2° | 60.0° |
| C24 | C22 | C23 | H23A | 175.8° | 180.0° |
| C22 | C24 | H24 | H24A | 119.3° | 120.0° |
| C22 | C24 | C26 | H26 | 65.9° | 60.0° |
| C22 | C24 | C26 | H26A | 174.1° | 180.0° |
| C23 | C25 | C27 | H25 | 120.0° | 119.9° |
| C23 | C25 | C27 | H25A | 120.0° | 120.0° |
| C23 | C25 | C27 | C26 | 53.6° | 60.0° |
| C25 | C23 | C22 | H22 | 61.0° | 60.0° |
| C25 | C23 | H23 | H23A | 119.2° | 120.0° |
| C23 | C25 | H25 | H25A | 119.2° | 120.0° |
| C23 | C25 | C27 | H27 | 66.4° | 60.0° |
| C23 | C25 | C27 | H27A | 173.6° | 180.0° |
| C24 | C26 | C27 | C25 | 53.5° | 60.0° |
| C24 | C26 | C27 | H26 | 120.0° | 120.0° |
| C24 | C26 | C27 | H26A | 120.0° | 120.0° |
| C26 | C24 | C22 | H22 | 61.7° | 60.0° |
| C26 | C24 | H24 | H24A | 119.3° | 120.0° |
| C24 | C26 | H26 | H26A | 119.0° | 120.0° |
| C24 | C26 | C27 | H27 | 66.5° | 60.0° |
| C24 | C26 | C27 | H27A | 173.5° | 180.0° |
| C25 | C27 | C26 | H27 | 120.0° | 120.1° |
| C25 | C27 | C26 | H27A | 120.0° | 120.0° |
| C27 | C25 | C23 | H23 | 65.2° | 60.0° |
| C27 | C25 | C23 | H23A | 174.7° | 180.0° |
| C27 | C25 | H25 | H25A | 119.2° | 120.1° |
| C25 | C27 | C26 | H26 | 66.5° | 60.0° |
| C25 | C27 | C26 | H26A | 173.5° | 180.0° |
| C25 | C27 | H27 | H27A | 119.0° | 120.0° |
| C27 | C26 | C24 | H24 | 174.1° | 180.0° |
| C27 | C26 | C24 | H24A | 65.9° | 60.0° |
| C26 | C27 | C25 | H25 | 173.6° | 180.0° |
| C26 | C27 | C25 | H25A | 66.4° | 59.9° |
| C27 | C26 | H26 | H26A | 119.0° | 120.0° |
| C26 | C27 | H27 | H27A | 119.0° | 120.0° |
| C29 | C28 | O5 | HO5 | 54.2° | 60.0° |
| C29 | C28 | C20 | H20 | 73.1° | 59.9° |
| C28 | C29 | H29 | H29A | 113.1° | 120.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.3° | 0.1° |
| C30 | C31 | C32 | H32 | 179.7° | 180.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.3° | 0.3° |
| C31 | C32 | C33 | H33 | 179.7° | 180.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.7° |
| C33 | C32 | C31 | H31 | 179.8° | 179.9° |
| C32 | C33 | C34 | H34 | 178.9° | 179.7° |
| C34 | C33 | C32 | H32 | 179.7° | 179.7° |
| H1 | C1 | N1 | HN1 | 61.9° | 60.1° |
| H1 | C1 | N1 | HN1A | 58.1° | 64.0° |
| H1 | C1 | C2 | H2 | 119.6° | 178.6° |
| H1 | C1 | C2 | H2A | 0.4° | 61.3° |
| H1 | C1 | C3 | H3 | 55.4° | 61.2° |
| H1 | C1 | C3 | H3A | 175.4° | 178.6° |
| H2 | C2 | C4 | H4 | 53.9° | 54.5° |
| H2 | C2 | C4 | H4A | 66.1° | 174.9° |
| H2A | C2 | C4 | H4 | 173.9° | 65.6° |
| H2A | C2 | C4 | H4A | 53.9° | 54.8° |
| H3 | C3 | C5 | H5 | 60.3° | 65.7° |
| H3 | C3 | C5 | H5A | 59.7° | 54.7° |
| H3A | C3 | C5 | H5 | 59.7° | 54.5° |
| H3A | C3 | C5 | H5A | 179.7° | 174.9° |
| HN3 | N3 | C16 | H16 | 161.1° | 145.0° |
| HN4 | N4 | C20 | H20 | 168.4° | 148.3° |
| HO5 | O5 | C28 | H28 | 62.8° | 180.0° |
| H7 | C7 | C9 | H9 | 175.2° | 175.0° |
| H7 | C7 | C9 | H9A | 55.2° | 65.0° |
| H11 | C11 | C13 | H13 | 0.5° | 0.0° |
| H12 | C12 | C14 | H14 | 0.0° | 0.0° |
| H13 | C13 | C15 | H15 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 168.2° | 60.0° |
| H16 | C16 | C17 | H17A | 71.9° | 179.9° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
| H20 | C20 | C21 | H21 | 157.1° | 64.5° |
| H20 | C20 | C21 | H21A | 83.0° | 175.6° |
| H20 | C20 | C28 | H28 | 43.7° | 60.1° |
| H21 | C21 | C22 | H22 | 140.6° | 174.0° |
| H21A | C21 | C22 | H22 | 20.6° | 66.0° |
| H22 | C22 | C23 | H23 | 179.1° | 180.0° |
| H22 | C22 | C23 | H23A | 59.0° | 60.0° |
| H22 | C22 | C24 | H24 | 58.3° | 60.0° |
| H22 | C22 | C24 | H24A | 178.3° | 180.0° |
| H23 | C23 | C25 | H25 | 54.8° | 59.9° |
| H23 | C23 | C25 | H25A | 174.7° | 180.0° |
| H23A | C23 | C25 | H25 | 65.2° | 60.1° |
| H23A | C23 | C25 | H25A | 54.7° | 60.0° |
| H24 | C24 | C26 | H26 | 54.1° | 60.0° |
| H24 | C24 | C26 | H26A | 65.9° | 60.0° |
| H24A | C24 | C26 | H26 | 174.1° | 180.0° |
| H24A | C24 | C26 | H26A | 54.2° | 60.0° |
| H25 | C25 | C27 | H27 | 53.7° | 59.9° |
| H25 | C25 | C27 | H27A | 66.4° | 60.1° |
| H25A | C25 | C27 | H27 | 173.6° | 180.0° |
| H25A | C25 | C27 | H27A | 53.6° | 60.0° |
| H26 | C26 | C27 | H27 | 173.5° | 180.0° |
| H26 | C26 | C27 | H27A | 53.5° | 60.0° |
| H26A | C26 | C27 | H27 | 53.5° | 59.9° |
| H26A | C26 | C27 | H27A | 66.5° | 60.0° |
| H28 | C28 | C29 | H29 | 99.2° | 60.0° |
| H28 | C28 | C29 | H29A | 140.8° | 180.0° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| H32 | C32 | C33 | H33 | 0.3° | 0.1° |
| H33 | C33 | C34 | H34 | 1.1° | 0.0° |
