UMG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.35Å | 1.57Å | Aromatic |
| O1 | C9 | sing | 1.34Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.49Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| O2 | C9 | doub | 1.22Å | 1.19Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | sing | 1.39Å | 1.49Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.41Å | 1.70Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.42Å | Aromatic |
| C7 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C1 | sing | 1.46Å | 1.47Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| O3 | C11 | sing | 1.43Å | 1.39Å | |
| C11 | C12 | sing | 1.53Å | 1.63Å | |
| C11 | O4 | sing | 1.43Å | 1.43Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.63Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | O8 | sing | 1.43Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | O7 | sing | 1.43Å | 1.44Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | O4 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| N1 | C17 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C16 | O5 | sing | 1.43Å | 1.43Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C17 | O6 | doub | 1.21Å | 1.20Å | |
| C17 | C18 | sing | 1.51Å | 2.05Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| O7 | C19 | sing | 1.43Å | 1.41Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | O9 | sing | 1.43Å | 1.47Å | |
| C19 | H19 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | N2 | sing | 1.46Å | 1.48Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | O13 | sing | 1.43Å | 1.43Å | |
| C21 | H21 | sing | 1.09Å | 1.11Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | O10 | sing | 1.43Å | 1.45Å | |
| C22 | H22 | sing | 1.09Å | 1.12Å | |
| C23 | O9 | sing | 1.43Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| N2 | C25 | sing | 1.35Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| O10 | C27 | sing | 1.43Å | 1.41Å | |
| C24 | O11 | sing | 1.43Å | 1.42Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| O11 | HOB | sing | 0.97Å | 0.95Å | |
| C25 | O12 | doub | 1.21Å | 1.25Å | |
| C25 | C26 | sing | 1.51Å | 1.55Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C26 | H263 | sing | 1.09Å | 1.12Å | |
| O13 | HOD | sing | 0.97Å | 0.95Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | O14 | sing | 1.43Å | 1.42Å | |
| C27 | H27 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.53Å | 1.59Å | |
| C28 | N3 | sing | 1.47Å | 1.42Å | |
| C28 | H28 | sing | 1.09Å | 1.11Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C29 | O17 | sing | 1.43Å | 1.42Å | |
| C29 | H29 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | O15 | sing | 1.43Å | 1.45Å | |
| C30 | H30 | sing | 1.09Å | 1.11Å | |
| C31 | O14 | sing | 1.43Å | 1.45Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | H31 | sing | 1.09Å | 1.12Å | |
| N3 | C33 | sing | 1.35Å | 1.33Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| O15 | HOF | sing | 0.97Å | 0.95Å | |
| C32 | O16 | sing | 1.43Å | 1.43Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| O16 | HOG | sing | 0.97Å | 0.95Å | |
| O17 | HOH | sing | 0.97Å | 0.95Å | |
| C33 | O18 | doub | 1.21Å | 1.22Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C34 | H343 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O1 | C9 | 132.9° | 121.5° |
| O1 | C6 | C5 | 136.4° | 120.8° |
| O1 | C6 | C1 | 104.0° | 119.8° |
| O1 | C9 | O2 | 120.4° | 119.2° |
| O1 | C9 | C7 | 111.1° | 121.6° |
| C3 | C2 | C1 | 108.6° | 119.8° |
| C3 | C2 | H2 | 123.8° | 120.1° |
| C2 | C3 | C4 | 131.7° | 120.5° |
| C2 | C3 | H3 | 114.5° | 119.8° |
| C1 | C2 | H2 | 127.5° | 120.0° |
| C2 | C1 | C6 | 121.8° | 120.0° |
| C2 | C1 | C8 | 114.0° | 121.0° |
| O2 | C9 | C7 | 128.5° | 119.2° |
| C4 | C3 | H3 | 113.8° | 119.8° |
| C3 | C4 | C5 | 126.5° | 120.5° |
| C3 | C4 | O3 | 116.5° | 119.7° |
| C5 | C4 | O3 | 117.0° | 119.7° |
| C4 | C5 | C6 | 111.8° | 119.8° |
| C4 | C5 | H5 | 122.4° | 120.1° |
| C4 | O3 | C11 | 130.4° | 106.8° |
| C6 | C5 | H5 | 125.8° | 120.1° |
| C5 | C6 | C1 | 119.6° | 119.4° |
| C6 | C1 | C8 | 124.2° | 119.0° |
| C8 | C7 | C9 | 132.1° | 119.9° |
| C8 | C7 | H7 | 113.5° | 120.1° |
| C7 | C8 | C1 | 115.7° | 118.2° |
| C7 | C8 | C10 | 125.4° | 120.9° |
| C9 | C7 | H7 | 114.4° | 120.0° |
| C1 | C8 | C10 | 118.9° | 120.9° |
| C8 | C10 | H101 | 125.4° | 109.5° |
| C8 | C10 | H102 | 106.6° | 109.5° |
| C8 | C10 | H103 | 106.7° | 109.5° |
| H101 | C10 | H102 | 106.5° | 109.5° |
| H101 | C10 | H103 | 106.6° | 109.5° |
| H102 | C10 | H103 | 103.0° | 109.4° |
| O3 | C11 | C12 | 116.4° | 109.4° |
| O3 | C11 | O4 | 119.9° | 109.3° |
| O3 | C11 | H11 | 96.2° | 109.4° |
| C12 | C11 | O4 | 114.6° | 109.8° |
| C12 | C11 | H11 | 105.2° | 109.5° |
| C11 | C12 | C13 | 117.0° | 109.0° |
| C11 | C12 | N1 | 107.9° | 109.6° |
| C11 | C12 | H12 | 104.3° | 109.5° |
| O4 | C11 | H11 | 99.4° | 109.4° |
| C11 | O4 | C15 | 119.9° | 107.7° |
| C13 | C12 | N1 | 105.7° | 109.5° |
| C13 | C12 | H12 | 106.6° | 109.6° |
| C12 | C13 | C14 | 100.9° | 108.7° |
| C12 | C13 | O8 | 101.2° | 109.8° |
| C12 | C13 | H13 | 117.4° | 109.6° |
| N1 | C12 | H12 | 115.9° | 109.5° |
| C12 | N1 | C17 | 119.9° | 120.0° |
| C12 | N1 | HN1 | 124.5° | 120.0° |
| C14 | C13 | O8 | 102.7° | 109.6° |
| C14 | C13 | H13 | 116.2° | 109.6° |
| C13 | C14 | C15 | 109.4° | 109.1° |
| C13 | C14 | O7 | 98.1° | 109.5° |
| C13 | C14 | H14 | 119.4° | 109.6° |
| O8 | C13 | H13 | 115.9° | 109.6° |
| C13 | O8 | HO8 | 101.2° | 106.7° |
| C15 | C14 | O7 | 117.0° | 109.5° |
| C15 | C14 | H14 | 101.5° | 109.6° |
| C14 | C15 | O4 | 110.3° | 109.8° |
| C14 | C15 | C16 | 108.1° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.3° |
| O7 | C14 | H14 | 112.2° | 109.5° |
| C14 | O7 | C19 | 110.3° | 106.8° |
| O4 | C15 | C16 | 105.2° | 109.4° |
| O4 | C15 | H15 | 111.3° | 109.4° |
| C16 | C15 | H15 | 113.4° | 109.4° |
| C15 | C16 | O5 | 112.8° | 109.5° |
| C15 | C16 | H161 | 111.0° | 109.5° |
| C15 | C16 | H162 | 111.0° | 109.4° |
| C17 | N1 | HN1 | 115.6° | 120.0° |
| N1 | C17 | O6 | 128.0° | 120.0° |
| N1 | C17 | C18 | 89.9° | 120.0° |
| O5 | C16 | H161 | 111.0° | 109.5° |
| O5 | C16 | H162 | 111.0° | 109.5° |
| C16 | O5 | HO5 | 112.7° | 106.8° |
| H161 | C16 | H162 | 99.4° | 109.5° |
| O6 | C17 | C18 | 142.1° | 120.0° |
| C17 | C18 | H181 | 89.9° | 109.5° |
| C17 | C18 | H182 | 120.1° | 109.5° |
| C17 | C18 | H183 | 120.1° | 109.4° |
| H181 | C18 | H182 | 120.0° | 109.5° |
| H181 | C18 | H183 | 120.0° | 109.5° |
| H182 | C18 | H183 | 90.0° | 109.4° |
| O7 | C19 | C20 | 112.4° | 109.4° |
| O7 | C19 | O9 | 107.2° | 109.4° |
| O7 | C19 | H19 | 107.7° | 109.4° |
| C20 | C19 | O9 | 105.0° | 109.8° |
| C20 | C19 | H19 | 109.9° | 109.4° |
| C19 | C20 | C21 | 111.0° | 109.0° |
| C19 | C20 | N2 | 101.3° | 109.7° |
| C19 | C20 | H20 | 112.3° | 109.5° |
| O9 | C19 | H19 | 114.8° | 109.4° |
| C19 | O9 | C23 | 136.7° | 107.7° |
| C21 | C20 | N2 | 105.0° | 109.6° |
| C21 | C20 | H20 | 109.1° | 109.5° |
| C20 | C21 | C22 | 114.0° | 108.7° |
| C20 | C21 | O13 | 110.3° | 109.8° |
| C20 | C21 | H21 | 104.7° | 109.5° |
| N2 | C20 | H20 | 117.8° | 109.6° |
| C20 | N2 | C25 | 128.1° | 120.0° |
| C20 | N2 | HN2 | 121.7° | 120.0° |
| C22 | C21 | O13 | 106.2° | 109.6° |
| C22 | C21 | H21 | 109.0° | 109.6° |
| C21 | C22 | C23 | 120.1° | 109.0° |
| C21 | C22 | O10 | 125.2° | 109.6° |
| C21 | C22 | H22 | 77.7° | 109.6° |
| O13 | C21 | H21 | 112.8° | 109.6° |
| C21 | O13 | HOD | 110.3° | 106.8° |
| C23 | C22 | O10 | 110.9° | 109.5° |
| C23 | C22 | H22 | 113.1° | 109.5° |
| C22 | C23 | O9 | 107.4° | 109.8° |
| C22 | C23 | C24 | 111.2° | 109.5° |
| C22 | C23 | H23 | 110.9° | 109.4° |
| O10 | C22 | H22 | 100.7° | 109.5° |
| C22 | O10 | C27 | 112.9° | 106.8° |
| O9 | C23 | C24 | 112.7° | 109.4° |
| O9 | C23 | H23 | 109.3° | 109.4° |
| C24 | C23 | H23 | 105.3° | 109.4° |
| C23 | C24 | O11 | 116.4° | 109.5° |
| C23 | C24 | H241 | 109.7° | 109.5° |
| C23 | C24 | H242 | 109.7° | 109.5° |
| C25 | N2 | HN2 | 110.2° | 120.0° |
| N2 | C25 | O12 | 115.1° | 120.0° |
| N2 | C25 | C26 | 115.6° | 120.0° |
| O10 | C27 | C28 | 117.7° | 109.4° |
| O10 | C27 | O14 | 114.9° | 109.5° |
| O10 | C27 | H27 | 98.6° | 109.4° |
| O11 | C24 | H241 | 109.7° | 109.5° |
| O11 | C24 | H242 | 109.7° | 109.4° |
| C24 | O11 | HOB | 116.3° | 106.8° |
| H241 | C24 | H242 | 100.4° | 109.5° |
| O12 | C25 | C26 | 129.3° | 120.0° |
| C25 | C26 | H261 | 115.5° | 109.5° |
| C25 | C26 | H262 | 110.0° | 109.5° |
| C25 | C26 | H263 | 109.9° | 109.4° |
| H261 | C26 | H262 | 110.0° | 109.5° |
| H261 | C26 | H263 | 110.1° | 109.4° |
| H262 | C26 | H263 | 100.2° | 109.5° |
| C28 | C27 | O14 | 108.5° | 109.8° |
| C28 | C27 | H27 | 106.4° | 109.3° |
| C27 | C28 | C29 | 125.8° | 109.1° |
| C27 | C28 | N3 | 114.8° | 109.6° |
| C27 | C28 | H28 | 89.2° | 109.6° |
| O14 | C27 | H27 | 109.8° | 109.5° |
| C27 | O14 | C31 | 114.5° | 107.7° |
| C29 | C28 | N3 | 115.3° | 109.5° |
| C29 | C28 | H28 | 87.9° | 109.6° |
| C28 | C29 | C30 | 107.3° | 108.6° |
| C28 | C29 | O17 | 104.9° | 109.6° |
| C28 | C29 | H29 | 115.1° | 109.6° |
| N3 | C28 | H28 | 114.6° | 109.5° |
| C28 | N3 | C33 | 126.5° | 120.0° |
| C28 | N3 | HN3 | 120.5° | 120.0° |
| C30 | C29 | O17 | 113.2° | 109.7° |
| C30 | C29 | H29 | 107.1° | 109.7° |
| C29 | C30 | C31 | 122.3° | 109.0° |
| C29 | C30 | O15 | 110.0° | 109.5° |
| C29 | C30 | H30 | 99.0° | 109.6° |
| O17 | C29 | H29 | 109.5° | 109.6° |
| C29 | O17 | HOH | 104.9° | 106.8° |
| C31 | C30 | O15 | 108.1° | 109.6° |
| C31 | C30 | H30 | 101.3° | 109.6° |
| C30 | C31 | O14 | 114.9° | 109.8° |
| C30 | C31 | C32 | 110.0° | 109.4° |
| C30 | C31 | H31 | 104.7° | 109.5° |
| O15 | C30 | H30 | 116.0° | 109.5° |
| C30 | O15 | HOF | 110.0° | 106.8° |
| O14 | C31 | C32 | 107.3° | 109.3° |
| O14 | C31 | H31 | 107.5° | 109.4° |
| C32 | C31 | H31 | 112.7° | 109.4° |
| C31 | C32 | O16 | 107.6° | 109.5° |
| C31 | C32 | H321 | 112.9° | 109.4° |
| C31 | C32 | H322 | 112.9° | 109.4° |
| C33 | N3 | HN3 | 113.0° | 120.0° |
| N3 | C33 | O18 | 126.4° | 120.0° |
| N3 | C33 | C34 | 119.1° | 120.0° |
| O16 | C32 | H321 | 112.9° | 109.5° |
| O16 | C32 | H322 | 112.9° | 109.5° |
| C32 | O16 | HOG | 107.6° | 106.8° |
| H321 | C32 | H322 | 97.6° | 109.5° |
| O18 | C33 | C34 | 114.5° | 120.0° |
| C33 | C34 | H341 | 119.1° | 109.4° |
| C33 | C34 | H342 | 108.7° | 109.5° |
| C33 | C34 | H343 | 108.7° | 109.5° |
| H341 | C34 | H342 | 108.7° | 109.5° |
| H341 | C34 | H343 | 108.8° | 109.5° |
| H342 | C34 | H343 | 101.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C1 | C2 | 179.5° | 179.9° |
| C6 | O1 | C9 | O2 | 179.5° | 180.0° |
| O1 | C6 | C5 | C4 | 180.0° | 179.8° |
| O1 | C6 | C5 | C1 | 179.7° | 179.6° |
| O1 | C6 | C5 | H5 | 0.1° | 0.1° |
| C6 | O1 | C9 | C7 | 0.1° | 0.1° |
| O1 | C6 | C1 | C8 | 0.1° | 0.0° |
| O1 | C9 | O2 | C7 | 179.5° | 179.9° |
| C9 | O1 | C6 | C5 | 179.7° | 179.7° |
| C9 | O1 | C6 | C1 | 0.0° | 0.1° |
| O1 | C9 | C7 | C8 | 0.1° | 0.0° |
| O1 | C9 | C7 | H7 | 179.9° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.3° |
| C2 | C3 | C4 | O3 | 178.8° | 180.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.0° |
| C3 | C2 | C1 | C8 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C1 | C2 | C3 | H3 | 178.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | C8 | 179.4° | 179.9° |
| C2 | C1 | C8 | C7 | 179.5° | 180.0° |
| C2 | C1 | C8 | C10 | 0.5° | 0.1° |
| H2 | C2 | C3 | C4 | 178.4° | 179.9° |
| H2 | C2 | C3 | H3 | 1.6° | 0.1° |
| H2 | C2 | C1 | C6 | 178.9° | 179.9° |
| H2 | C2 | C1 | C8 | 0.6° | 0.1° |
| O2 | C9 | C7 | C8 | 179.4° | 180.0° |
| O2 | C9 | C7 | H7 | 0.6° | 0.1° |
| C3 | C4 | C5 | O3 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.6° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C3 | C4 | O3 | C11 | 151.8° | 174.8° |
| H3 | C3 | C4 | C5 | 179.0° | 179.7° |
| H3 | C3 | C4 | O3 | 1.2° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.7° |
| C4 | C5 | C6 | C1 | 0.3° | 0.6° |
| C5 | C4 | O3 | C11 | 28.4° | 5.0° |
| O3 | C4 | C5 | C6 | 179.9° | 179.7° |
| O3 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | O3 | C11 | C12 | 156.0° | 172.6° |
| C4 | O3 | C11 | O4 | 11.0° | 67.2° |
| C4 | O3 | C11 | H11 | 93.6° | 52.7° |
| C5 | C6 | C1 | C8 | 179.7° | 179.7° |
| H5 | C5 | C6 | C1 | 179.6° | 179.7° |
| C6 | C1 | C8 | C7 | 0.0° | 0.0° |
| C6 | C1 | C8 | C10 | 179.9° | 180.0° |
| C8 | C7 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C1 | C10 | 179.9° | 179.9° |
| C7 | C8 | C10 | H101 | 180.0° | 0.0° |
| C7 | C8 | C10 | H102 | 54.8° | 120.0° |
| C7 | C8 | C10 | H103 | 54.7° | 120.1° |
| C9 | C7 | C8 | C1 | 0.1° | 0.0° |
| C9 | C7 | C8 | C10 | 180.0° | 180.0° |
| H7 | C7 | C8 | C1 | 179.9° | 179.9° |
| H7 | C7 | C8 | C10 | 0.0° | 0.0° |
| C1 | C8 | C10 | H101 | 0.0° | 180.0° |
| C1 | C8 | C10 | H102 | 125.2° | 60.0° |
| C1 | C8 | C10 | H103 | 125.3° | 60.0° |
| C8 | C10 | H101 | H102 | 125.2° | 120.0° |
| C8 | C10 | H101 | H103 | 125.3° | 120.0° |
| C8 | C10 | H102 | H103 | 112.1° | 120.0° |
| H101 | C10 | H102 | H103 | 111.9° | 120.0° |
| O3 | C11 | C12 | O4 | 146.9° | 120.0° |
| O3 | C11 | C12 | H11 | 105.1° | 119.9° |
| O3 | C11 | O4 | H11 | 102.8° | 119.8° |
| O3 | C11 | C12 | C13 | 117.6° | 58.8° |
| O3 | C11 | C12 | N1 | 1.3° | 61.1° |
| O3 | C11 | C12 | H12 | 125.0° | 178.7° |
| O3 | C11 | O4 | C15 | 115.8° | 52.5° |
| C12 | C11 | O4 | H11 | 111.6° | 120.2° |
| C11 | C12 | C13 | N1 | 120.1° | 120.0° |
| C11 | C12 | C13 | H12 | 116.1° | 119.9° |
| C11 | C12 | N1 | H12 | 116.4° | 120.2° |
| C11 | C12 | C13 | C14 | 46.0° | 53.7° |
| C11 | C12 | C13 | O8 | 151.4° | 173.5° |
| C11 | C12 | C13 | H13 | 81.4° | 66.1° |
| C12 | C11 | O4 | C15 | 29.8° | 67.5° |
| C11 | C12 | N1 | C17 | 99.0° | 90.4° |
| C11 | C12 | N1 | HN1 | 81.0° | 89.6° |
| O4 | C11 | C12 | C13 | 29.2° | 61.2° |
| O4 | C11 | C12 | N1 | 148.1° | 178.9° |
| O4 | C11 | C12 | H12 | 88.2° | 58.7° |
| C11 | O4 | C15 | C14 | 50.1° | 67.4° |
| C11 | O4 | C15 | C16 | 166.4° | 172.4° |
| C11 | O4 | C15 | H15 | 70.4° | 52.6° |
| H11 | C11 | C12 | C13 | 137.3° | 178.6° |
| H11 | C11 | C12 | N1 | 103.8° | 58.7° |
| H11 | C11 | C12 | H12 | 19.9° | 61.5° |
| H11 | C11 | O4 | C15 | 141.4° | 172.4° |
| C13 | C12 | N1 | H12 | 117.7° | 120.2° |
| C12 | C13 | C14 | O8 | 104.3° | 119.9° |
| C12 | C13 | C14 | H13 | 128.1° | 119.8° |
| C12 | C13 | O8 | H13 | 128.1° | 120.5° |
| C12 | C13 | C14 | C15 | 65.3° | 53.7° |
| C12 | C13 | C14 | O7 | 172.3° | 173.6° |
| C12 | C13 | C14 | H14 | 51.0° | 66.3° |
| C13 | C12 | N1 | C17 | 135.1° | 150.0° |
| C13 | C12 | N1 | HN1 | 44.9° | 30.0° |
| C12 | C13 | O8 | HO8 | 179.9° | 60.7° |
| N1 | C12 | C13 | C14 | 166.0° | 173.7° |
| N1 | C12 | C13 | O8 | 88.5° | 66.5° |
| N1 | C12 | C13 | H13 | 38.7° | 53.9° |
| C12 | N1 | C17 | HN1 | 180.0° | 180.0° |
| C12 | N1 | C17 | O6 | 27.3° | 0.0° |
| C12 | N1 | C17 | C18 | 152.2° | 180.0° |
| H12 | C12 | C13 | C14 | 70.2° | 66.1° |
| H12 | C12 | C13 | O8 | 35.3° | 53.7° |
| H12 | C12 | C13 | H13 | 162.5° | 174.1° |
| H12 | C12 | N1 | C17 | 17.4° | 29.8° |
| H12 | C12 | N1 | HN1 | 162.6° | 150.2° |
| C14 | C13 | O8 | H13 | 127.8° | 120.3° |
| C13 | C14 | C15 | O7 | 110.3° | 119.9° |
| C13 | C14 | C15 | H14 | 127.1° | 120.0° |
| C13 | C14 | O7 | H14 | 126.5° | 120.2° |
| C13 | C14 | C15 | O4 | 71.2° | 61.1° |
| C13 | C14 | C15 | C16 | 174.4° | 178.7° |
| C13 | C14 | C15 | H15 | 51.0° | 58.9° |
| C13 | C14 | O7 | C19 | 134.7° | 124.1° |
| C14 | C13 | O8 | HO8 | 76.0° | 180.0° |
| O8 | C13 | C14 | C15 | 169.5° | 173.6° |
| O8 | C13 | C14 | O7 | 68.0° | 66.5° |
| O8 | C13 | C14 | H14 | 53.3° | 53.6° |
| H13 | C13 | C14 | C15 | 62.9° | 66.1° |
| H13 | C13 | C14 | O7 | 59.6° | 53.8° |
| H13 | C13 | C14 | H14 | 179.1° | 173.9° |
| H13 | C13 | O8 | HO8 | 51.8° | 59.7° |
| C15 | C14 | O7 | H14 | 116.8° | 120.2° |
| C14 | C15 | O4 | C16 | 116.3° | 120.2° |
| C14 | C15 | O4 | H15 | 120.5° | 120.0° |
| C14 | C15 | C16 | H15 | 120.3° | 119.8° |
| C14 | C15 | C16 | O5 | 69.9° | 174.9° |
| C14 | C15 | C16 | H161 | 55.3° | 54.9° |
| C14 | C15 | C16 | H162 | 164.8° | 65.1° |
| C15 | C14 | O7 | C19 | 108.6° | 116.3° |
| O7 | C14 | C15 | O4 | 178.5° | 179.0° |
| O7 | C14 | C15 | C16 | 64.0° | 58.9° |
| O7 | C14 | C15 | H15 | 59.4° | 61.0° |
| C14 | O7 | C19 | C20 | 169.6° | 173.0° |
| C14 | O7 | C19 | O9 | 75.5° | 66.6° |
| C14 | O7 | C19 | H19 | 48.5° | 53.2° |
| H14 | C14 | C15 | O4 | 56.0° | 58.8° |
| H14 | C14 | C15 | C16 | 58.5° | 61.3° |
| H14 | C14 | C15 | H15 | 178.1° | 178.9° |
| H14 | C14 | O7 | C19 | 8.2° | 4.0° |
| O4 | C15 | C16 | H15 | 121.8° | 119.8° |
| O4 | C15 | C16 | O5 | 172.2° | 64.7° |
| O4 | C15 | C16 | H161 | 62.5° | 175.2° |
| O4 | C15 | C16 | H162 | 47.0° | 55.2° |
| C15 | C16 | O5 | H161 | 125.3° | 120.0° |
| C15 | C16 | O5 | H162 | 125.2° | 120.0° |
| C15 | C16 | H161 | H162 | 116.8° | 120.0° |
| C15 | C16 | O5 | HO5 | 180.0° | 180.0° |
| H15 | C15 | C16 | O5 | 50.4° | 55.1° |
| H15 | C15 | C16 | H161 | 175.7° | 64.9° |
| H15 | C15 | C16 | H162 | 74.8° | 175.1° |
| N1 | C17 | O6 | C18 | 179.2° | 180.0° |
| N1 | C17 | C18 | H181 | 180.0° | 180.0° |
| N1 | C17 | C18 | H182 | 54.8° | 59.9° |
| N1 | C17 | C18 | H183 | 54.8° | 60.0° |
| HN1 | N1 | C17 | O6 | 152.7° | 180.0° |
| HN1 | N1 | C17 | C18 | 27.8° | 0.0° |
| O5 | C16 | H161 | H162 | 116.9° | 120.0° |
| H161 | C16 | O5 | HO5 | 54.7° | 60.0° |
| H162 | C16 | O5 | HO5 | 54.8° | 60.0° |
| O6 | C17 | C18 | H181 | 0.7° | 0.0° |
| O6 | C17 | C18 | H182 | 124.6° | 120.0° |
| O6 | C17 | C18 | H183 | 125.9° | 120.1° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 125.4° | 119.9° |
| H181 | C18 | H182 | H183 | 125.2° | 120.0° |
| O7 | C19 | C20 | O9 | 116.2° | 120.1° |
| O7 | C19 | C20 | H19 | 119.9° | 119.8° |
| O7 | C19 | O9 | H19 | 119.5° | 119.8° |
| O7 | C19 | C20 | C21 | 166.8° | 178.8° |
| O7 | C19 | C20 | N2 | 82.2° | 58.7° |
| O7 | C19 | C20 | H20 | 44.4° | 61.5° |
| O7 | C19 | O9 | C23 | 145.0° | 172.4° |
| C20 | C19 | O9 | H19 | 120.7° | 120.1° |
| C19 | C20 | C21 | N2 | 108.6° | 120.0° |
| C19 | C20 | C21 | H20 | 124.3° | 119.8° |
| C19 | C20 | N2 | H20 | 122.9° | 120.2° |
| C19 | C20 | C21 | C22 | 57.9° | 53.7° |
| C19 | C20 | C21 | O13 | 177.2° | 173.5° |
| C19 | C20 | C21 | H21 | 61.1° | 66.1° |
| C20 | C19 | O9 | C23 | 25.3° | 67.5° |
| C19 | C20 | N2 | C25 | 138.6° | 90.4° |
| C19 | C20 | N2 | HN2 | 41.4° | 89.7° |
| O9 | C19 | C20 | C21 | 50.7° | 61.2° |
| O9 | C19 | C20 | N2 | 161.6° | 178.8° |
| O9 | C19 | C20 | H20 | 71.8° | 58.6° |
| C19 | O9 | C23 | C22 | 0.3° | 67.5° |
| C19 | O9 | C23 | C24 | 123.1° | 172.4° |
| C19 | O9 | C23 | H23 | 120.1° | 52.5° |
| H19 | C19 | C20 | C21 | 73.3° | 58.9° |
| H19 | C19 | C20 | N2 | 37.7° | 61.1° |
| H19 | C19 | C20 | H20 | 164.3° | 178.7° |
| H19 | C19 | O9 | C23 | 95.5° | 52.6° |
| C21 | C20 | N2 | H20 | 121.6° | 120.2° |
| C20 | C21 | C22 | O13 | 121.6° | 120.0° |
| C20 | C21 | C22 | H21 | 116.6° | 119.7° |
| C20 | C21 | O13 | H21 | 116.7° | 120.4° |
| C20 | C21 | C22 | C23 | 31.3° | 53.6° |
| C20 | C21 | C22 | O10 | 172.9° | 173.5° |
| C20 | C21 | C22 | H22 | 78.4° | 66.3° |
| C21 | C20 | N2 | C25 | 105.9° | 150.0° |
| C21 | C20 | N2 | HN2 | 74.1° | 30.0° |
| C20 | C21 | O13 | HOD | 180.0° | 60.7° |
| N2 | C20 | C21 | C22 | 166.5° | 173.7° |
| N2 | C20 | C21 | O13 | 74.2° | 66.4° |
| N2 | C20 | C21 | H21 | 47.5° | 54.0° |
| C20 | N2 | C25 | HN2 | 180.0° | 180.0° |
| C20 | N2 | C25 | O12 | 41.3° | 0.0° |
| C20 | N2 | C25 | C26 | 139.2° | 179.9° |
| H20 | C20 | C21 | C22 | 66.4° | 66.1° |
| H20 | C20 | C21 | O13 | 52.9° | 53.8° |
| H20 | C20 | C21 | H21 | 174.6° | 174.2° |
| H20 | C20 | N2 | C25 | 15.7° | 29.8° |
| H20 | C20 | N2 | HN2 | 164.3° | 150.2° |
| C22 | C21 | O13 | H21 | 119.3° | 120.3° |
| C21 | C22 | C23 | O10 | 159.0° | 119.9° |
| C21 | C22 | C23 | H22 | 88.8° | 119.9° |
| C21 | C22 | O10 | H22 | 82.4° | 120.3° |
| C21 | C22 | C23 | O9 | 2.5° | 61.1° |
| C21 | C22 | C23 | C24 | 126.3° | 178.8° |
| C21 | C22 | C23 | H23 | 116.9° | 58.9° |
| C21 | C22 | O10 | C27 | 94.1° | 124.3° |
| C22 | C21 | O13 | HOD | 56.0° | 180.0° |
| O13 | C21 | C22 | C23 | 152.9° | 173.6° |
| O13 | C21 | C22 | O10 | 51.3° | 66.5° |
| O13 | C21 | C22 | H22 | 43.2° | 53.7° |
| H21 | C21 | C22 | C23 | 85.3° | 66.0° |
| H21 | C21 | C22 | O10 | 70.5° | 53.8° |
| H21 | C21 | C22 | H22 | 165.0° | 174.0° |
| H21 | C21 | O13 | HOD | 63.3° | 59.7° |
| C23 | C22 | O10 | H22 | 119.9° | 120.2° |
| C22 | C23 | O9 | C24 | 122.8° | 120.2° |
| C22 | C23 | O9 | H23 | 120.4° | 120.0° |
| C22 | C23 | C24 | H23 | 120.2° | 119.8° |
| C23 | C22 | O10 | C27 | 108.2° | 116.2° |
| C22 | C23 | C24 | O11 | 9.6° | 175.9° |
| C22 | C23 | C24 | H241 | 134.9° | 55.8° |
| C22 | C23 | C24 | H242 | 115.6° | 64.1° |
| O10 | C22 | C23 | O9 | 161.5° | 179.0° |
| O10 | C22 | C23 | C24 | 74.7° | 58.9° |
| O10 | C22 | C23 | H23 | 42.1° | 61.0° |
| C22 | O10 | C27 | C28 | 159.9° | 172.0° |
| C22 | O10 | C27 | O14 | 70.3° | 67.7° |
| C22 | O10 | C27 | H27 | 46.3° | 52.3° |
| H22 | C22 | C23 | O9 | 86.3° | 58.8° |
| H22 | C22 | C23 | C24 | 37.5° | 61.3° |
| H22 | C22 | C23 | H23 | 154.3° | 178.8° |
| H22 | C22 | O10 | C27 | 11.7° | 4.0° |
| O9 | C23 | C24 | H23 | 119.1° | 119.8° |
| O9 | C23 | C24 | O11 | 111.0° | 63.7° |
| O9 | C23 | C24 | H241 | 14.2° | 176.2° |
| O9 | C23 | C24 | H242 | 123.7° | 56.2° |
| C23 | C24 | O11 | H241 | 125.3° | 120.0° |
| C23 | C24 | O11 | H242 | 125.3° | 120.0° |
| C23 | C24 | H241 | H242 | 115.5° | 120.0° |
| C23 | C24 | O11 | HOB | 180.0° | 180.0° |
| H23 | C23 | C24 | O11 | 129.8° | 56.1° |
| H23 | C23 | C24 | H241 | 104.9° | 64.0° |
| H23 | C23 | C24 | H242 | 4.6° | 176.0° |
| N2 | C25 | O12 | C26 | 179.3° | 179.9° |
| N2 | C25 | C26 | H261 | 180.0° | 180.0° |
| N2 | C25 | C26 | H262 | 54.7° | 59.9° |
| N2 | C25 | C26 | H263 | 54.7° | 60.1° |
| HN2 | N2 | C25 | O12 | 138.7° | 179.9° |
| HN2 | N2 | C25 | C26 | 40.8° | 0.0° |
| O10 | C27 | C28 | O14 | 132.6° | 120.2° |
| O10 | C27 | C28 | H27 | 109.2° | 119.8° |
| O10 | C27 | O14 | H27 | 110.0° | 119.9° |
| O10 | C27 | C28 | C29 | 168.5° | 178.7° |
| O10 | C27 | C28 | N3 | 35.3° | 58.8° |
| O10 | C27 | C28 | H28 | 81.6° | 61.4° |
| O10 | C27 | O14 | C31 | 170.3° | 172.4° |
| O11 | C24 | H241 | H242 | 115.5° | 120.0° |
| H241 | C24 | O11 | HOB | 54.7° | 60.0° |
| H242 | C24 | O11 | HOB | 54.7° | 60.0° |
| O12 | C25 | C26 | H261 | 0.7° | 0.1° |
| O12 | C25 | C26 | H262 | 125.9° | 120.0° |
| O12 | C25 | C26 | H263 | 124.6° | 120.0° |
| C25 | C26 | H261 | H262 | 125.2° | 120.1° |
| C25 | C26 | H261 | H263 | 125.2° | 119.9° |
| C25 | C26 | H262 | H263 | 115.7° | 119.9° |
| H261 | C26 | H262 | H263 | 115.9° | 120.0° |
| C28 | C27 | O14 | H27 | 115.9° | 119.9° |
| C27 | C28 | C29 | N3 | 156.1° | 119.9° |
| C27 | C28 | C29 | H28 | 87.6° | 119.9° |
| C27 | C28 | N3 | H28 | 101.3° | 120.2° |
| C27 | C28 | C29 | C30 | 13.3° | 53.7° |
| C27 | C28 | C29 | O17 | 133.9° | 173.6° |
| C27 | C28 | C29 | H29 | 105.8° | 66.1° |
| C28 | C27 | O14 | C31 | 55.6° | 67.5° |
| C27 | C28 | N3 | C33 | 109.7° | 90.2° |
| C27 | C28 | N3 | HN3 | 70.3° | 89.8° |
| O14 | C27 | C28 | C29 | 35.9° | 61.1° |
| O14 | C27 | C28 | N3 | 167.9° | 179.0° |
| O14 | C27 | C28 | H28 | 51.0° | 58.8° |
| C27 | O14 | C31 | C30 | 56.2° | 67.6° |
| C27 | O14 | C31 | C32 | 178.7° | 172.3° |
| C27 | O14 | C31 | H31 | 59.9° | 52.6° |
| H27 | C27 | C28 | C29 | 82.2° | 58.9° |
| H27 | C27 | C28 | N3 | 73.9° | 60.9° |
| H27 | C27 | C28 | H28 | 169.1° | 178.9° |
| H27 | C27 | O14 | C31 | 60.3° | 52.5° |
| C29 | C28 | N3 | H28 | 100.0° | 120.2° |
| C28 | C29 | C30 | O17 | 115.2° | 119.8° |
| C28 | C29 | C30 | H29 | 124.1° | 119.8° |
| C28 | C29 | O17 | H29 | 124.0° | 120.3° |
| C28 | C29 | C30 | C31 | 10.0° | 53.8° |
| C28 | C29 | C30 | O15 | 138.4° | 173.7° |
| C28 | C29 | C30 | H30 | 99.5° | 66.1° |
| C29 | C28 | N3 | C33 | 49.0° | 150.2° |
| C29 | C28 | N3 | HN3 | 131.0° | 29.8° |
| C28 | C29 | O17 | HOH | 179.9° | 180.0° |
| N3 | C28 | C29 | C30 | 169.4° | 173.6° |
| N3 | C28 | C29 | O17 | 70.0° | 66.5° |
| N3 | C28 | C29 | H29 | 50.3° | 53.8° |
| C28 | N3 | C33 | HN3 | 180.0° | 179.9° |
| C28 | N3 | C33 | O18 | 14.5° | 0.0° |
| C28 | N3 | C33 | C34 | 164.1° | 180.0° |
| H28 | C28 | C29 | C30 | 74.3° | 66.2° |
| H28 | C28 | C29 | O17 | 46.3° | 53.6° |
| H28 | C28 | C29 | H29 | 166.7° | 174.0° |
| H28 | C28 | N3 | C33 | 149.0° | 30.0° |
| H28 | C28 | N3 | HN3 | 31.0° | 150.0° |
| C30 | C29 | O17 | H29 | 119.4° | 120.5° |
| C29 | C30 | C31 | O15 | 129.2° | 119.9° |
| C29 | C30 | C31 | H30 | 108.4° | 119.9° |
| C29 | C30 | O15 | H30 | 111.3° | 120.2° |
| C29 | C30 | C31 | O14 | 31.2° | 61.3° |
| C29 | C30 | C31 | C32 | 152.2° | 178.7° |
| C29 | C30 | C31 | H31 | 86.5° | 58.8° |
| C29 | C30 | O15 | HOF | 180.0° | 180.0° |
| C30 | C29 | O17 | HOH | 63.4° | 60.8° |
| O17 | C29 | C30 | C31 | 125.3° | 173.5° |
| O17 | C29 | C30 | O15 | 106.3° | 66.5° |
| O17 | C29 | C30 | H30 | 15.7° | 53.6° |
| H29 | C29 | C30 | C31 | 114.0° | 66.0° |
| H29 | C29 | C30 | O15 | 14.4° | 53.9° |
| H29 | C29 | C30 | H30 | 136.4° | 174.1° |
| H29 | C29 | O17 | HOH | 56.0° | 59.7° |
| C31 | C30 | O15 | H30 | 112.9° | 120.2° |
| C30 | C31 | O14 | C32 | 122.5° | 120.1° |
| C30 | C31 | O14 | H31 | 116.1° | 120.2° |
| C30 | C31 | C32 | H31 | 116.4° | 120.0° |
| C31 | C30 | O15 | HOF | 44.1° | 60.4° |
| C30 | C31 | C32 | O16 | 127.1° | 180.0° |
| C30 | C31 | C32 | H321 | 1.8° | 60.0° |
| C30 | C31 | C32 | H322 | 107.7° | 60.0° |
| O15 | C30 | C31 | O14 | 160.4° | 178.8° |
| O15 | C30 | C31 | C32 | 78.5° | 58.8° |
| O15 | C30 | C31 | H31 | 42.7° | 61.1° |
| H30 | C30 | C31 | O14 | 77.2° | 58.6° |
| H30 | C30 | C31 | C32 | 43.9° | 61.4° |
| H30 | C30 | C31 | H31 | 165.1° | 178.7° |
| H30 | C30 | O15 | HOF | 68.8° | 59.8° |
| O14 | C31 | C32 | H31 | 118.1° | 119.7° |
| O14 | C31 | C32 | O16 | 107.4° | 59.7° |
| O14 | C31 | C32 | H321 | 127.4° | 179.7° |
| O14 | C31 | C32 | H322 | 17.8° | 60.3° |
| C31 | C32 | O16 | H321 | 125.2° | 120.0° |
| C31 | C32 | O16 | H322 | 125.2° | 120.0° |
| C31 | C32 | H321 | H322 | 118.9° | 120.0° |
| C31 | C32 | O16 | HOG | 180.0° | 180.0° |
| H31 | C31 | C32 | O16 | 10.7° | 60.1° |
| H31 | C31 | C32 | H321 | 114.5° | 59.9° |
| H31 | C31 | C32 | H322 | 135.9° | 179.9° |
| N3 | C33 | O18 | C34 | 178.6° | 180.0° |
| N3 | C33 | C34 | H341 | 180.0° | 180.0° |
| N3 | C33 | C34 | H342 | 54.7° | 60.0° |
| N3 | C33 | C34 | H343 | 54.7° | 60.1° |
| HN3 | N3 | C33 | O18 | 165.5° | 179.9° |
| HN3 | N3 | C33 | C34 | 15.9° | 0.1° |
| O16 | C32 | H321 | H322 | 118.8° | 120.0° |
| H321 | C32 | O16 | HOG | 54.8° | 60.0° |
| H322 | C32 | O16 | HOG | 54.7° | 60.0° |
| O18 | C33 | C34 | H341 | 1.3° | 0.0° |
| O18 | C33 | C34 | H342 | 126.5° | 120.0° |
| O18 | C33 | C34 | H343 | 124.0° | 119.9° |
| C33 | C34 | H341 | H342 | 125.2° | 120.0° |
| C33 | C34 | H341 | H343 | 125.3° | 120.0° |
| C33 | C34 | H342 | H343 | 114.4° | 120.0° |
| H341 | C34 | H342 | H343 | 114.5° | 120.0° |
