MK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | C9 | sing | 1.47Å | 1.39Å | |
| N1 | C31 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11A | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N3 | sing | 1.47Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | N2 | sing | 1.35Å | 1.32Å | |
| N2 | C4 | sing | 1.46Å | 1.43Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C6 | sing | 1.53Å | 1.39Å | |
| C4 | C7 | sing | 1.53Å | 1.47Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C5 | H53 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| N3 | C8 | sing | 1.47Å | 1.48Å | |
| N3 | C10 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | O2 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C21 | sing | 1.51Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.51Å | 1.48Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | O3 | doub | 1.21Å | 1.24Å | |
| C21 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C22 | sing | 1.46Å | 1.45Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C22 | C23 | sing | 1.54Å | 1.52Å | |
| C22 | C30 | sing | 1.51Å | 1.55Å | |
| C22 | H22 | sing | 1.09Å | 1.11Å | |
| C23 | O4 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.54Å | 1.51Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.56Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.36Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C32 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C36 | doub | 1.39Å | 1.38Å | Aromatic |
| C33 | N5 | doub | 1.32Å | 1.40Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| N5 | C34 | sing | 1.32Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C9 | 107.3° | 106.9° |
| C1 | N1 | C31 | 117.2° | 106.7° |
| N1 | C1 | C2 | 121.3° | 109.7° |
| N1 | C1 | H11A | 107.9° | 109.4° |
| N1 | C1 | H12 | 108.0° | 109.5° |
| C9 | N1 | C31 | 114.8° | 106.8° |
| N1 | C9 | C8 | 116.4° | 109.7° |
| N1 | C9 | H91 | 109.7° | 109.4° |
| N1 | C9 | H92 | 109.7° | 109.5° |
| N1 | C31 | C32 | 121.4° | 109.5° |
| N1 | C31 | H311 | 108.0° | 109.5° |
| N1 | C31 | H312 | 108.0° | 109.5° |
| C2 | C1 | H11A | 108.0° | 109.4° |
| C2 | C1 | H12 | 108.0° | 109.5° |
| C1 | C2 | C3 | 108.4° | 109.5° |
| C1 | C2 | N3 | 101.7° | 109.7° |
| C1 | C2 | H2 | 116.3° | 109.4° |
| H11A | C1 | H12 | 101.9° | 109.5° |
| C3 | C2 | N3 | 113.1° | 109.5° |
| C3 | C2 | H2 | 105.7° | 109.4° |
| C2 | C3 | O1 | 120.3° | 120.0° |
| C2 | C3 | N2 | 117.0° | 120.1° |
| N3 | C2 | H2 | 111.9° | 109.4° |
| C2 | N3 | C8 | 118.9° | 106.9° |
| C2 | N3 | C10 | 117.5° | 106.7° |
| O1 | C3 | N2 | 122.7° | 119.9° |
| C3 | N2 | C4 | 130.4° | 120.1° |
| C3 | N2 | HN2 | 109.9° | 119.9° |
| C4 | N2 | HN2 | 119.7° | 120.0° |
| N2 | C4 | C5 | 107.0° | 109.5° |
| N2 | C4 | C6 | 113.3° | 109.5° |
| N2 | C4 | C7 | 113.5° | 109.4° |
| C5 | C4 | C6 | 110.4° | 109.5° |
| C5 | C4 | C7 | 104.6° | 109.5° |
| C4 | C5 | H51 | 106.9° | 109.5° |
| C4 | C5 | H52 | 113.1° | 109.5° |
| C4 | C5 | H53 | 113.1° | 109.5° |
| C6 | C4 | C7 | 107.7° | 109.4° |
| C4 | C6 | H61 | 113.3° | 109.5° |
| C4 | C6 | H62 | 110.8° | 109.5° |
| C4 | C6 | H63 | 110.8° | 109.5° |
| C4 | C7 | H71 | 113.6° | 109.4° |
| C4 | C7 | H72 | 110.7° | 109.5° |
| C4 | C7 | H73 | 110.7° | 109.5° |
| H51 | C5 | H52 | 113.2° | 109.5° |
| H51 | C5 | H53 | 113.2° | 109.5° |
| H52 | C5 | H53 | 97.3° | 109.5° |
| H61 | C6 | H62 | 110.8° | 109.5° |
| H61 | C6 | H63 | 110.8° | 109.5° |
| H62 | C6 | H63 | 99.6° | 109.4° |
| H71 | C7 | H72 | 110.7° | 109.5° |
| H71 | C7 | H73 | 110.7° | 109.5° |
| H72 | C7 | H73 | 99.5° | 109.5° |
| C8 | N3 | C10 | 109.1° | 106.7° |
| N3 | C8 | C9 | 117.5° | 109.7° |
| N3 | C8 | H81 | 109.3° | 109.5° |
| N3 | C8 | H82 | 109.3° | 109.5° |
| N3 | C10 | C11 | 114.2° | 109.5° |
| N3 | C10 | H101 | 110.5° | 109.5° |
| N3 | C10 | H102 | 110.5° | 109.5° |
| C9 | C8 | H81 | 109.2° | 109.5° |
| C9 | C8 | H82 | 109.3° | 109.4° |
| C8 | C9 | H91 | 109.8° | 109.4° |
| C8 | C9 | H92 | 109.7° | 109.5° |
| H81 | C8 | H82 | 100.8° | 109.4° |
| H91 | C9 | H92 | 100.4° | 109.3° |
| C11 | C10 | H101 | 110.5° | 109.5° |
| C11 | C10 | H102 | 110.5° | 109.4° |
| C10 | C11 | O2 | 95.2° | 109.4° |
| C10 | C11 | C12 | 124.2° | 109.4° |
| C10 | C11 | H11 | 109.6° | 109.5° |
| H101 | C10 | H102 | 99.8° | 109.5° |
| O2 | C11 | C12 | 108.0° | 109.5° |
| O2 | C11 | H11 | 125.4° | 109.5° |
| C11 | O2 | HO2 | 95.1° | 106.8° |
| C12 | C11 | H11 | 97.2° | 109.4° |
| C11 | C12 | C13 | 120.6° | 109.4° |
| C11 | C12 | H121 | 108.2° | 109.5° |
| C11 | C12 | H122 | 108.2° | 109.5° |
| C13 | C12 | H121 | 108.3° | 109.5° |
| C13 | C12 | H122 | 108.3° | 109.5° |
| C12 | C13 | C14 | 112.3° | 109.5° |
| C12 | C13 | C21 | 112.1° | 109.5° |
| C12 | C13 | H13 | 105.5° | 109.5° |
| H121 | C12 | H122 | 101.7° | 109.5° |
| C14 | C13 | C21 | 108.9° | 109.5° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C13 | C14 | C15 | 112.5° | 109.4° |
| C13 | C14 | H141 | 111.1° | 109.4° |
| C13 | C14 | H142 | 111.1° | 109.5° |
| C21 | C13 | H13 | 109.0° | 109.5° |
| C13 | C21 | O3 | 120.6° | 120.0° |
| C13 | C21 | N4 | 115.4° | 120.0° |
| C15 | C14 | H141 | 111.1° | 109.5° |
| C15 | C14 | H142 | 111.1° | 109.5° |
| C14 | C15 | C16 | 122.6° | 120.0° |
| C14 | C15 | C20 | 116.8° | 120.0° |
| H141 | C14 | H142 | 99.2° | 109.5° |
| C16 | C15 | C20 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C15 | C20 | C19 | 119.5° | 120.0° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | C18 | 118.8° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C18 | C17 | H17 | 120.9° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C17 | C18 | H18 | 119.5° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | H20 | 120.6° | 120.0° |
| O3 | C21 | N4 | 123.8° | 120.0° |
| C21 | N4 | C22 | 121.6° | 120.0° |
| C21 | N4 | HN4 | 114.7° | 120.0° |
| C22 | N4 | HN4 | 123.7° | 120.0° |
| N4 | C22 | C23 | 112.0° | 110.3° |
| N4 | C22 | C30 | 118.4° | 110.3° |
| N4 | C22 | H22 | 99.2° | 110.3° |
| C23 | C22 | C30 | 102.4° | 105.3° |
| C23 | C22 | H22 | 116.1° | 110.3° |
| C22 | C23 | O4 | 110.2° | 110.8° |
| C22 | C23 | C24 | 105.2° | 102.4° |
| C22 | C23 | H23 | 113.3° | 110.9° |
| C30 | C22 | H22 | 109.4° | 110.3° |
| C22 | C30 | C25 | 111.1° | 109.7° |
| C22 | C30 | C29 | 133.3° | 130.5° |
| O4 | C23 | C24 | 113.9° | 111.0° |
| O4 | C23 | H23 | 104.6° | 110.7° |
| C23 | O4 | HO4 | 110.2° | 106.8° |
| C24 | C23 | H23 | 109.7° | 110.8° |
| C23 | C24 | C25 | 110.6° | 105.2° |
| C23 | C24 | H241 | 111.8° | 110.3° |
| C23 | C24 | H242 | 111.8° | 110.3° |
| C25 | C24 | H241 | 111.7° | 110.3° |
| C25 | C24 | H242 | 111.7° | 110.3° |
| C24 | C25 | C26 | 137.3° | 130.4° |
| C24 | C25 | C30 | 101.2° | 109.8° |
| H241 | C24 | H242 | 98.6° | 110.3° |
| C26 | C25 | C30 | 121.4° | 119.8° |
| C25 | C26 | C27 | 118.2° | 120.2° |
| C25 | C26 | H26 | 120.1° | 119.9° |
| C25 | C30 | C29 | 115.6° | 119.8° |
| C27 | C26 | H26 | 121.7° | 119.9° |
| C26 | C27 | C28 | 120.9° | 119.9° |
| C26 | C27 | H27 | 119.4° | 120.1° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| C27 | C28 | C29 | 122.2° | 120.0° |
| C27 | C28 | H28 | 119.4° | 120.1° |
| C29 | C28 | H28 | 118.4° | 120.0° |
| C28 | C29 | C30 | 121.7° | 120.2° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C30 | C29 | H29 | 118.1° | 119.8° |
| C32 | C31 | H311 | 108.0° | 109.5° |
| C32 | C31 | H312 | 108.0° | 109.4° |
| C31 | C32 | C33 | 123.1° | 120.4° |
| C31 | C32 | C36 | 117.6° | 120.4° |
| H311 | C31 | H312 | 101.9° | 109.5° |
| C33 | C32 | C36 | 119.3° | 119.2° |
| C32 | C33 | N5 | 126.3° | 120.7° |
| C32 | C33 | H33 | 116.7° | 119.6° |
| C32 | C36 | C35 | 117.9° | 118.4° |
| C32 | C36 | H36 | 120.6° | 120.8° |
| N5 | C33 | H33 | 117.0° | 119.6° |
| C33 | N5 | C34 | 110.8° | 121.7° |
| N5 | C34 | C35 | 125.8° | 120.8° |
| N5 | C34 | H34 | 116.9° | 119.6° |
| C35 | C34 | H34 | 117.3° | 119.6° |
| C34 | C35 | C36 | 119.9° | 119.1° |
| C34 | C35 | H35 | 120.3° | 120.4° |
| C36 | C35 | H35 | 119.8° | 120.4° |
| C35 | C36 | H36 | 121.5° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C9 | C31 | 132.2° | 113.9° |
| N1 | C1 | C2 | H11A | 125.3° | 120.0° |
| N1 | C1 | C2 | H12 | 125.3° | 120.1° |
| N1 | C1 | H11A | H12 | 113.5° | 120.0° |
| N1 | C1 | C2 | C3 | 177.5° | 177.0° |
| N1 | C1 | C2 | N3 | 58.1° | 62.8° |
| N1 | C1 | C2 | H2 | 63.7° | 57.2° |
| C1 | N1 | C9 | C8 | 43.6° | 61.1° |
| C1 | N1 | C9 | H91 | 81.7° | 58.9° |
| C1 | N1 | C9 | H92 | 168.9° | 178.7° |
| C1 | N1 | C31 | C32 | 63.1° | 179.9° |
| C1 | N1 | C31 | H311 | 171.6° | 60.1° |
| C1 | N1 | C31 | H312 | 62.1° | 60.0° |
| C9 | N1 | C1 | C2 | 62.2° | 61.1° |
| C9 | N1 | C1 | H11A | 172.5° | 58.9° |
| C9 | N1 | C1 | H12 | 63.1° | 178.8° |
| N1 | C9 | C8 | N3 | 34.5° | 62.9° |
| N1 | C9 | C8 | H91 | 125.3° | 120.1° |
| N1 | C9 | C8 | H92 | 125.3° | 120.1° |
| N1 | C9 | C8 | H81 | 90.8° | 177.0° |
| N1 | C9 | C8 | H82 | 159.8° | 57.2° |
| N1 | C9 | H91 | H92 | 115.5° | 119.9° |
| C9 | N1 | C31 | C32 | 169.5° | 66.0° |
| C9 | N1 | C31 | H311 | 44.2° | 54.0° |
| C9 | N1 | C31 | H312 | 65.2° | 174.0° |
| C31 | N1 | C1 | C2 | 166.9° | 175.1° |
| C31 | N1 | C1 | H11A | 41.6° | 55.1° |
| C31 | N1 | C1 | H12 | 67.8° | 64.8° |
| C31 | N1 | C9 | C8 | 175.8° | 175.1° |
| C31 | N1 | C9 | H91 | 50.5° | 55.0° |
| C31 | N1 | C9 | H92 | 58.9° | 64.8° |
| N1 | C31 | C32 | H311 | 125.3° | 120.0° |
| N1 | C31 | C32 | H312 | 125.3° | 120.0° |
| N1 | C31 | H311 | H312 | 113.6° | 120.0° |
| N1 | C31 | C32 | C33 | 75.9° | 90.4° |
| N1 | C31 | C32 | C36 | 105.2° | 90.0° |
| C2 | C1 | H11A | H12 | 113.6° | 119.9° |
| C1 | C2 | C3 | N3 | 111.9° | 120.3° |
| C1 | C2 | C3 | H2 | 125.3° | 119.8° |
| C1 | C2 | N3 | H2 | 124.8° | 120.0° |
| C1 | C2 | C3 | O1 | 68.6° | 120.1° |
| C1 | C2 | C3 | N2 | 110.8° | 59.8° |
| C1 | C2 | N3 | C8 | 40.8° | 61.2° |
| C1 | C2 | N3 | C10 | 175.9° | 175.1° |
| H11A | C1 | C2 | C3 | 57.2° | 63.0° |
| H11A | C1 | C2 | N3 | 176.6° | 57.1° |
| H11A | C1 | C2 | H2 | 61.5° | 177.1° |
| H12 | C1 | C2 | C3 | 52.2° | 56.9° |
| H12 | C1 | C2 | N3 | 67.2° | 177.0° |
| H12 | C1 | C2 | H2 | 171.0° | 63.0° |
| C3 | C2 | N3 | H2 | 119.2° | 119.9° |
| C2 | C3 | O1 | N2 | 179.3° | 179.9° |
| C2 | C3 | N2 | C4 | 176.4° | 180.0° |
| C2 | C3 | N2 | HN2 | 3.6° | 0.1° |
| C3 | C2 | N3 | C8 | 156.8° | 178.7° |
| C3 | C2 | N3 | C10 | 68.1° | 64.8° |
| N3 | C2 | C3 | O1 | 43.4° | 0.2° |
| N3 | C2 | C3 | N2 | 137.3° | 179.9° |
| C2 | N3 | C8 | C10 | 138.6° | 113.9° |
| C2 | N3 | C8 | C9 | 34.0° | 61.2° |
| C2 | N3 | C8 | H81 | 91.3° | 178.7° |
| C2 | N3 | C8 | H82 | 159.2° | 58.8° |
| C2 | N3 | C10 | C11 | 129.3° | 168.7° |
| C2 | N3 | C10 | H101 | 105.4° | 71.3° |
| C2 | N3 | C10 | H102 | 4.1° | 48.7° |
| H2 | C2 | C3 | O1 | 166.1° | 120.1° |
| H2 | C2 | C3 | N2 | 14.6° | 60.0° |
| H2 | C2 | N3 | C8 | 84.0° | 58.8° |
| H2 | C2 | N3 | C10 | 51.1° | 55.1° |
| O1 | C3 | N2 | C4 | 4.3° | 0.1° |
| O1 | C3 | N2 | HN2 | 175.7° | 180.0° |
| C3 | N2 | C4 | HN2 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 170.9° | 179.9° |
| C3 | N2 | C4 | C6 | 67.2° | 59.9° |
| C3 | N2 | C4 | C7 | 56.1° | 60.0° |
| N2 | C4 | C5 | C6 | 123.7° | 120.1° |
| N2 | C4 | C5 | C7 | 120.7° | 120.0° |
| N2 | C4 | C6 | C7 | 126.5° | 119.9° |
| N2 | C4 | C5 | H51 | 180.0° | 180.0° |
| N2 | C4 | C5 | H52 | 54.7° | 60.0° |
| N2 | C4 | C5 | H53 | 54.7° | 60.0° |
| N2 | C4 | C6 | H61 | 180.0° | 60.0° |
| N2 | C4 | C6 | H62 | 54.8° | 179.9° |
| N2 | C4 | C6 | H63 | 54.7° | 60.0° |
| N2 | C4 | C7 | H71 | 180.0° | 60.1° |
| N2 | C4 | C7 | H72 | 54.7° | 60.0° |
| N2 | C4 | C7 | H73 | 54.7° | 180.0° |
| HN2 | N2 | C4 | C5 | 9.1° | 0.1° |
| HN2 | N2 | C4 | C6 | 112.8° | 120.0° |
| HN2 | N2 | C4 | C7 | 123.9° | 120.1° |
| C5 | C4 | C6 | C7 | 113.6° | 120.0° |
| C4 | C5 | H51 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H53 | 125.2° | 120.0° |
| C4 | C5 | H52 | H53 | 119.0° | 120.0° |
| C5 | C4 | C6 | H61 | 60.1° | 60.0° |
| C5 | C4 | C6 | H62 | 174.7° | 60.0° |
| C5 | C4 | C6 | H63 | 65.2° | 180.0° |
| C5 | C4 | C7 | H71 | 63.8° | 60.0° |
| C5 | C4 | C7 | H72 | 61.5° | 180.0° |
| C5 | C4 | C7 | H73 | 170.9° | 60.0° |
| C6 | C4 | C5 | H51 | 56.3° | 60.0° |
| C6 | C4 | C5 | H52 | 69.0° | 60.0° |
| C6 | C4 | C5 | H53 | 178.4° | 180.0° |
| C4 | C6 | H61 | H62 | 125.2° | 120.0° |
| C4 | C6 | H61 | H63 | 125.3° | 120.0° |
| C4 | C6 | H62 | H63 | 116.6° | 120.0° |
| C6 | C4 | C7 | H71 | 53.7° | 180.0° |
| C6 | C4 | C7 | H72 | 179.0° | 60.0° |
| C6 | C4 | C7 | H73 | 71.7° | 60.0° |
| C7 | C4 | C5 | H51 | 59.2° | 60.0° |
| C7 | C4 | C5 | H52 | 175.4° | 180.0° |
| C7 | C4 | C5 | H53 | 66.0° | 60.0° |
| C7 | C4 | C6 | H61 | 53.5° | 180.0° |
| C7 | C4 | C6 | H62 | 71.7° | 60.0° |
| C7 | C4 | C6 | H63 | 178.8° | 60.0° |
| C4 | C7 | H71 | H72 | 125.3° | 120.0° |
| C4 | C7 | H71 | H73 | 125.3° | 120.0° |
| C4 | C7 | H72 | H73 | 116.5° | 120.0° |
| H51 | C5 | H52 | H53 | 119.1° | 120.0° |
| H61 | C6 | H62 | H63 | 116.7° | 120.0° |
| H71 | C7 | H72 | H73 | 116.6° | 120.0° |
| N3 | C8 | C9 | H81 | 125.3° | 120.1° |
| N3 | C8 | C9 | H82 | 125.3° | 120.1° |
| N3 | C8 | H81 | H82 | 115.1° | 120.0° |
| N3 | C8 | C9 | H91 | 90.8° | 57.2° |
| N3 | C8 | C9 | H92 | 159.8° | 176.9° |
| C8 | N3 | C10 | C11 | 91.4° | 77.3° |
| C8 | N3 | C10 | H101 | 33.8° | 42.7° |
| C8 | N3 | C10 | H102 | 143.3° | 162.8° |
| C10 | N3 | C8 | C9 | 172.5° | 175.1° |
| C10 | N3 | C8 | H81 | 47.3° | 64.8° |
| C10 | N3 | C8 | H82 | 62.2° | 55.1° |
| N3 | C10 | C11 | H101 | 125.2° | 120.0° |
| N3 | C10 | C11 | H102 | 125.2° | 120.0° |
| N3 | C10 | H101 | H102 | 116.3° | 120.0° |
| N3 | C10 | C11 | O2 | 158.4° | 66.7° |
| N3 | C10 | C11 | C12 | 85.7° | 173.3° |
| N3 | C10 | C11 | H11 | 27.9° | 53.4° |
| C9 | C8 | H81 | H82 | 115.0° | 119.8° |
| C8 | C9 | H91 | H92 | 115.5° | 119.9° |
| H81 | C8 | C9 | H91 | 144.0° | 63.0° |
| H81 | C8 | C9 | H92 | 34.5° | 56.8° |
| H82 | C8 | C9 | H91 | 34.5° | 177.3° |
| H82 | C8 | C9 | H92 | 74.9° | 63.0° |
| C11 | C10 | H101 | H102 | 116.4° | 120.0° |
| C10 | C11 | O2 | C12 | 128.5° | 119.9° |
| C10 | C11 | O2 | H11 | 118.5° | 120.1° |
| C10 | C11 | C12 | H11 | 119.5° | 120.0° |
| C10 | C11 | O2 | HO2 | 179.9° | 60.0° |
| C10 | C11 | C12 | C13 | 178.7° | 172.9° |
| C10 | C11 | C12 | H121 | 56.0° | 67.1° |
| C10 | C11 | C12 | H122 | 53.4° | 52.9° |
| H101 | C10 | C11 | O2 | 33.2° | 53.3° |
| H101 | C10 | C11 | C12 | 149.1° | 66.6° |
| H101 | C10 | C11 | H11 | 97.3° | 173.4° |
| H102 | C10 | C11 | O2 | 76.4° | 173.3° |
| H102 | C10 | C11 | C12 | 39.5° | 53.3° |
| H102 | C10 | C11 | H11 | 153.2° | 66.6° |
| O2 | C11 | C12 | H11 | 130.9° | 120.1° |
| O2 | C11 | C12 | C13 | 71.7° | 67.2° |
| O2 | C11 | C12 | H121 | 53.6° | 52.8° |
| O2 | C11 | C12 | H122 | 163.0° | 172.9° |
| C12 | C11 | O2 | HO2 | 51.6° | 60.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 113.8° | 120.0° |
| C11 | C12 | C13 | C14 | 179.5° | 68.8° |
| C11 | C12 | C13 | C21 | 57.6° | 171.2° |
| C11 | C12 | C13 | H13 | 61.0° | 51.2° |
| H11 | C11 | O2 | HO2 | 61.5° | 180.0° |
| H11 | C11 | C12 | C13 | 59.1° | 52.9° |
| H11 | C11 | C12 | H121 | 175.6° | 172.9° |
| H11 | C11 | C12 | H122 | 66.1° | 67.1° |
| C13 | C12 | H121 | H122 | 113.9° | 120.0° |
| C12 | C13 | C14 | C21 | 124.7° | 120.0° |
| C12 | C13 | C14 | H13 | 116.5° | 120.0° |
| C12 | C13 | C21 | H13 | 116.4° | 120.0° |
| C12 | C13 | C14 | C15 | 179.7° | 178.5° |
| C12 | C13 | C14 | H141 | 55.0° | 58.5° |
| C12 | C13 | C14 | H142 | 54.4° | 61.5° |
| C12 | C13 | C21 | O3 | 48.6° | 39.8° |
| C12 | C13 | C21 | N4 | 137.3° | 140.2° |
| H121 | C12 | C13 | C14 | 54.2° | 51.2° |
| H121 | C12 | C13 | C21 | 177.1° | 68.8° |
| H121 | C12 | C13 | H13 | 64.3° | 171.2° |
| H122 | C12 | C13 | C14 | 55.3° | 171.2° |
| H122 | C12 | C13 | C21 | 67.6° | 51.2° |
| H122 | C12 | C13 | H13 | 173.8° | 68.8° |
| C14 | C13 | C21 | H13 | 118.8° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.2° | 120.0° |
| C13 | C14 | H141 | H142 | 116.9° | 120.0° |
| C13 | C14 | C15 | C16 | 53.3° | 84.0° |
| C13 | C14 | C15 | C20 | 125.3° | 96.4° |
| C14 | C13 | C21 | O3 | 76.2° | 80.3° |
| C14 | C13 | C21 | N4 | 97.9° | 99.8° |
| C21 | C13 | C14 | C15 | 55.0° | 61.5° |
| C21 | C13 | C14 | H141 | 179.7° | 178.5° |
| C21 | C13 | C14 | H142 | 70.3° | 58.5° |
| C13 | C21 | O3 | N4 | 173.6° | 180.0° |
| C13 | C21 | N4 | C22 | 164.6° | 174.8° |
| C13 | C21 | N4 | HN4 | 15.4° | 5.2° |
| H13 | C13 | C14 | C15 | 63.8° | 58.5° |
| H13 | C13 | C14 | H141 | 61.4° | 61.6° |
| H13 | C13 | C14 | H142 | 170.9° | 178.5° |
| H13 | C13 | C21 | O3 | 165.0° | 159.8° |
| H13 | C13 | C21 | N4 | 20.9° | 20.2° |
| C15 | C14 | H141 | H142 | 117.0° | 120.1° |
| C14 | C15 | C16 | C20 | 178.5° | 179.6° |
| C14 | C15 | C16 | C17 | 178.2° | 179.9° |
| C14 | C15 | C16 | H16 | 1.8° | 0.1° |
| C14 | C15 | C20 | C19 | 178.3° | 179.8° |
| C14 | C15 | C20 | H20 | 1.7° | 0.3° |
| H141 | C14 | C15 | C16 | 71.9° | 35.9° |
| H141 | C14 | C15 | C20 | 109.5° | 143.7° |
| H142 | C14 | C15 | C16 | 178.6° | 156.0° |
| H142 | C14 | C15 | C20 | 0.0° | 23.6° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 0.3° | 0.6° |
| C16 | C15 | C20 | H20 | 179.7° | 179.9° |
| C20 | C15 | C16 | C17 | 0.3° | 0.3° |
| C20 | C15 | C16 | H16 | 179.7° | 179.7° |
| C15 | C20 | C19 | C18 | 0.0° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.5° |
| C15 | C20 | C19 | H19 | 180.0° | 179.7° |
| C16 | C17 | C18 | H17 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | H18 | 179.5° | 179.9° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| H17 | C17 | C18 | C19 | 179.6° | 179.9° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.5° | 179.8° |
| H18 | C18 | C19 | H19 | 0.5° | 0.1° |
| H19 | C19 | C20 | H20 | 0.0° | 0.3° |
| O3 | C21 | N4 | C22 | 9.3° | 5.2° |
| O3 | C21 | N4 | HN4 | 170.7° | 174.8° |
| C21 | N4 | C22 | HN4 | 180.0° | 180.0° |
| C21 | N4 | C22 | C23 | 145.0° | 153.2° |
| C21 | N4 | C22 | C30 | 96.2° | 91.0° |
| C21 | N4 | C22 | H22 | 21.9° | 31.1° |
| N4 | C22 | C23 | C30 | 127.9° | 119.0° |
| N4 | C22 | C23 | H22 | 113.0° | 122.1° |
| N4 | C22 | C30 | H22 | 112.6° | 122.0° |
| N4 | C22 | C23 | O4 | 33.5° | 26.9° |
| N4 | C22 | C23 | C24 | 156.8° | 145.3° |
| N4 | C22 | C23 | H23 | 83.4° | 96.5° |
| N4 | C22 | C30 | C25 | 142.5° | 136.1° |
| N4 | C22 | C30 | C29 | 37.4° | 43.7° |
| HN4 | N4 | C22 | C23 | 35.0° | 26.8° |
| HN4 | N4 | C22 | C30 | 83.8° | 89.1° |
| HN4 | N4 | C22 | H22 | 158.2° | 148.9° |
| C23 | C22 | C30 | H22 | 123.7° | 118.9° |
| C22 | C23 | O4 | C24 | 118.0° | 113.1° |
| C22 | C23 | O4 | H23 | 122.2° | 123.5° |
| C22 | C23 | C24 | H23 | 122.2° | 118.3° |
| C22 | C23 | O4 | HO4 | 180.0° | 175.5° |
| C22 | C23 | C24 | C25 | 31.1° | 26.3° |
| C22 | C23 | C24 | H241 | 156.3° | 145.2° |
| C22 | C23 | C24 | H242 | 94.2° | 92.6° |
| C23 | C22 | C30 | C25 | 18.8° | 17.1° |
| C23 | C22 | C30 | C29 | 161.1° | 162.7° |
| C30 | C22 | C23 | O4 | 94.4° | 92.1° |
| C30 | C22 | C23 | C24 | 28.9° | 26.3° |
| C30 | C22 | C23 | H23 | 148.7° | 144.5° |
| C22 | C30 | C25 | C24 | 1.0° | 0.1° |
| C22 | C30 | C25 | C26 | 179.2° | 179.9° |
| C22 | C30 | C25 | C29 | 179.9° | 179.8° |
| C22 | C30 | C29 | C28 | 179.7° | 179.9° |
| C22 | C30 | C29 | H29 | 0.3° | 0.2° |
| H22 | C22 | C23 | O4 | 146.6° | 149.0° |
| H22 | C22 | C23 | C24 | 90.2° | 92.7° |
| H22 | C22 | C23 | H23 | 29.6° | 25.5° |
| H22 | C22 | C30 | C25 | 104.9° | 101.8° |
| H22 | C22 | C30 | C29 | 75.2° | 78.3° |
| O4 | C23 | C24 | H23 | 116.9° | 123.4° |
| O4 | C23 | C24 | C25 | 89.8° | 92.0° |
| O4 | C23 | C24 | H241 | 35.4° | 26.9° |
| O4 | C23 | C24 | H242 | 145.0° | 149.1° |
| C24 | C23 | O4 | HO4 | 61.9° | 62.5° |
| C23 | C24 | C25 | H241 | 125.3° | 119.0° |
| C23 | C24 | C25 | H242 | 125.3° | 118.9° |
| C23 | C24 | H241 | H242 | 117.7° | 122.1° |
| C23 | C24 | C25 | C26 | 159.6° | 162.8° |
| C23 | C24 | C25 | C30 | 18.1° | 17.2° |
| H23 | C23 | O4 | HO4 | 57.8° | 61.0° |
| H23 | C23 | C24 | C25 | 153.3° | 144.6° |
| H23 | C23 | C24 | H241 | 81.4° | 96.5° |
| H23 | C23 | C24 | H242 | 28.1° | 25.7° |
| C25 | C24 | H241 | H242 | 117.6° | 122.1° |
| C24 | C25 | C26 | C30 | 177.4° | 180.0° |
| C24 | C25 | C26 | C27 | 178.0° | 179.9° |
| C24 | C25 | C26 | H26 | 2.0° | 0.0° |
| C24 | C25 | C30 | C29 | 179.0° | 179.9° |
| H241 | C24 | C25 | C26 | 34.3° | 43.8° |
| H241 | C24 | C25 | C30 | 143.4° | 136.2° |
| H242 | C24 | C25 | C26 | 75.1° | 78.2° |
| H242 | C24 | C25 | C30 | 107.1° | 101.8° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C25 | C30 | C29 | 0.8° | 0.1° |
| C30 | C25 | C26 | C27 | 0.6° | 0.1° |
| C30 | C25 | C26 | H26 | 179.4° | 180.0° |
| C25 | C30 | C29 | C28 | 0.2° | 0.1° |
| C25 | C30 | C29 | H29 | 179.7° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.6° | 0.0° |
| C26 | C27 | C28 | H28 | 179.3° | 179.9° |
| H26 | C26 | C27 | C28 | 179.9° | 180.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.4° | 0.1° |
| C27 | C28 | C29 | H29 | 179.6° | 180.0° |
| H27 | C27 | C28 | C29 | 179.4° | 180.0° |
| H27 | C27 | C28 | H28 | 0.7° | 0.1° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| H28 | C28 | C29 | C30 | 179.5° | 180.0° |
| H28 | C28 | C29 | H29 | 0.5° | 0.1° |
| C32 | C31 | H311 | H312 | 113.5° | 120.0° |
| C31 | C32 | C33 | C36 | 178.9° | 179.7° |
| C31 | C32 | C33 | N5 | 179.0° | 179.7° |
| C31 | C32 | C33 | H33 | 1.0° | 0.3° |
| C31 | C32 | C36 | C35 | 179.1° | 180.0° |
| C31 | C32 | C36 | H36 | 0.9° | 0.0° |
| H311 | C31 | C32 | C33 | 49.4° | 149.7° |
| H311 | C31 | C32 | C36 | 129.5° | 30.0° |
| H312 | C31 | C32 | C33 | 158.8° | 29.7° |
| H312 | C31 | C32 | C36 | 20.1° | 150.0° |
| C32 | C33 | N5 | H33 | 179.9° | 179.4° |
| C32 | C33 | N5 | C34 | 0.1° | 0.6° |
| C33 | C32 | C36 | C35 | 0.1° | 0.3° |
| C33 | C32 | C36 | H36 | 179.8° | 179.7° |
| C36 | C32 | C33 | N5 | 0.1° | 0.6° |
| C36 | C32 | C33 | H33 | 179.9° | 180.0° |
| C32 | C36 | C35 | C34 | 0.1° | 0.0° |
| C32 | C36 | C35 | H36 | 179.9° | 180.0° |
| C32 | C36 | C35 | H35 | 179.9° | 179.9° |
| C33 | N5 | C34 | C35 | 0.1° | 0.3° |
| C33 | N5 | C34 | H34 | 179.9° | 179.8° |
| H33 | C33 | N5 | C34 | 179.9° | 180.0° |
| N5 | C34 | C35 | H34 | 180.0° | 179.9° |
| N5 | C34 | C35 | C36 | 0.1° | 0.0° |
| N5 | C34 | C35 | H35 | 179.9° | 179.9° |
| C34 | C35 | C36 | H35 | 179.9° | 179.9° |
| C34 | C35 | C36 | H36 | 179.8° | 180.0° |
| H34 | C34 | C35 | C36 | 179.8° | 179.9° |
| H34 | C34 | C35 | H35 | 0.1° | 0.0° |
| H35 | C35 | C36 | H36 | 0.1° | 0.1° |
