I2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | O3 | sing | 1.43Å | 1.43Å | |
| C7 | O4 | sing | 1.43Å | 1.43Å | |
| C8 | C21 | sing | 1.51Å | 1.54Å | |
| C8 | C22 | sing | 1.53Å | 1.54Å | |
| C8 | O5 | sing | 1.43Å | 1.44Å | |
| C8 | O6 | sing | 1.43Å | 1.44Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | O7 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | C20 | sing | 1.53Å | 1.52Å | |
| C13 | O9 | sing | 1.43Å | 1.42Å | |
| C13 | O10 | sing | 1.43Å | 1.40Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | O11 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C14 | sing | 1.53Å | 1.52Å | |
| C17 | O13 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C9 | sing | 1.53Å | 1.52Å | |
| C20 | O16 | sing | 1.43Å | 1.43Å | |
| C21 | O17 | doub | 1.21Å | 1.21Å | |
| C21 | O18 | sing | 1.34Å | 1.21Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C23 | sing | 1.53Å | 1.53Å | |
| O6 | C9 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | O9 | sing | 1.43Å | 1.45Å | |
| C12 | O8 | sing | 1.43Å | 1.43Å | |
| O10 | C14 | sing | 1.43Å | 1.45Å | |
| C16 | O12 | sing | 1.43Å | 1.43Å | |
| C18 | O14 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | O15 | doub | 1.21Å | 1.20Å | |
| C23 | O19 | sing | 1.43Å | 1.43Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| O7 | H16 | sing | 0.97Å | 0.95Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| O8 | H20 | sing | 0.97Å | 0.95Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| O11 | H24 | sing | 0.97Å | 0.95Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| O12 | H27 | sing | 0.97Å | 0.95Å | |
| O13 | H29 | sing | 0.97Å | 0.95Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| O14 | H31 | sing | 0.97Å | 0.95Å | |
| C19 | H32 | sing | 1.08Å | 1.08Å | |
| O16 | H34 | sing | 0.97Å | 0.95Å | |
| O18 | H39 | sing | 0.97Å | 0.95Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| O19 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 124.1° | 120.0° |
| N1 | C2 | C1 | 115.4° | 120.0° |
| N1 | C2 | O1 | 122.5° | 120.0° |
| C2 | N1 | H4 | 118.0° | 119.9° |
| N1 | C3 | C4 | 108.9° | 109.5° |
| N1 | C3 | C23 | 109.9° | 109.5° |
| C3 | N1 | H4 | 118.0° | 120.0° |
| N1 | C3 | H5 | 108.5° | 109.6° |
| C5 | C4 | C3 | 112.6° | 109.5° |
| C5 | C4 | O5 | 111.2° | 109.4° |
| C4 | C5 | C6 | 121.2° | 109.5° |
| C4 | C5 | O2 | 105.6° | 109.5° |
| C5 | C4 | H6 | 107.6° | 109.5° |
| C4 | C5 | H7 | 107.2° | 109.5° |
| C3 | C4 | O5 | 108.9° | 109.4° |
| C4 | C3 | C23 | 114.1° | 109.1° |
| C3 | C4 | H6 | 107.6° | 109.5° |
| C4 | C3 | H5 | 107.6° | 109.6° |
| C4 | O5 | C8 | 109.5° | 114.1° |
| O5 | C4 | H6 | 108.8° | 109.5° |
| C6 | C5 | O2 | 107.1° | 109.4° |
| C5 | C6 | C7 | 112.8° | 109.5° |
| C5 | C6 | O3 | 110.5° | 109.5° |
| C6 | C5 | H7 | 106.9° | 109.5° |
| C5 | C6 | H9 | 107.8° | 109.5° |
| O2 | C5 | H7 | 108.3° | 109.4° |
| C5 | O2 | H8 | 109.5° | 114.0° |
| C7 | C6 | O3 | 108.1° | 109.5° |
| C6 | C7 | O4 | 112.4° | 109.4° |
| C7 | C6 | H9 | 108.2° | 109.5° |
| C6 | C7 | H11 | 108.7° | 109.5° |
| C6 | C7 | H12 | 108.7° | 109.5° |
| O3 | C6 | H9 | 109.4° | 109.5° |
| C6 | O3 | H10 | 109.5° | 114.0° |
| O4 | C7 | H11 | 108.7° | 109.5° |
| O4 | C7 | H12 | 108.7° | 109.4° |
| C7 | O4 | H13 | 109.5° | 114.1° |
| C21 | C8 | C22 | 113.9° | 109.5° |
| C21 | C8 | O5 | 107.6° | 109.4° |
| C21 | C8 | O6 | 105.1° | 109.5° |
| C8 | C21 | O17 | 120.6° | 120.0° |
| C8 | C21 | O18 | 119.1° | 120.0° |
| C22 | C8 | O5 | 112.0° | 109.4° |
| C22 | C8 | O6 | 105.6° | 109.5° |
| C8 | C22 | C23 | 116.1° | 109.2° |
| C8 | C22 | H35 | 107.8° | 109.6° |
| C8 | C22 | H36 | 107.8° | 109.5° |
| O5 | C8 | O6 | 112.4° | 109.5° |
| C8 | O6 | C9 | 118.9° | 114.0° |
| C9 | C10 | O7 | 111.1° | 109.5° |
| C9 | C10 | C11 | 109.7° | 109.2° |
| C10 | C9 | C20 | 110.1° | 109.1° |
| C10 | C9 | O6 | 113.1° | 109.5° |
| C9 | C10 | H15 | 108.4° | 109.5° |
| C10 | C9 | H14 | 108.4° | 109.5° |
| O7 | C10 | C11 | 109.6° | 109.6° |
| O7 | C10 | H15 | 109.7° | 109.5° |
| C10 | O7 | H16 | 109.5° | 114.0° |
| C10 | C11 | C12 | 114.2° | 109.5° |
| C10 | C11 | O9 | 109.2° | 109.4° |
| C11 | C10 | H15 | 108.2° | 109.5° |
| C10 | C11 | H17 | 108.3° | 109.5° |
| C20 | C13 | O9 | 110.2° | 109.4° |
| C20 | C13 | O10 | 108.4° | 109.5° |
| C13 | C20 | C9 | 108.4° | 109.2° |
| C13 | C20 | O16 | 111.0° | 109.5° |
| C20 | C13 | H21 | 108.6° | 109.5° |
| C13 | C20 | H33 | 108.4° | 109.5° |
| O9 | C13 | O10 | 109.3° | 109.5° |
| C13 | O9 | C11 | 112.9° | 114.1° |
| O9 | C13 | H21 | 110.0° | 109.4° |
| C13 | O10 | C14 | 116.4° | 114.0° |
| O10 | C13 | H21 | 110.3° | 109.5° |
| C14 | C15 | O11 | 109.5° | 109.4° |
| C14 | C15 | C16 | 114.0° | 109.4° |
| C15 | C14 | C17 | 113.8° | 109.5° |
| C15 | C14 | O10 | 110.0° | 109.5° |
| C14 | C15 | H23 | 107.7° | 109.5° |
| C15 | C14 | H22 | 108.3° | 109.5° |
| O11 | C15 | C16 | 108.6° | 109.5° |
| O11 | C15 | H23 | 109.0° | 109.5° |
| C15 | O11 | H24 | 109.5° | 114.0° |
| C15 | C16 | O12 | 111.9° | 109.5° |
| C16 | C15 | H23 | 107.9° | 109.5° |
| C15 | C16 | H25 | 108.8° | 109.5° |
| C15 | C16 | H26 | 108.9° | 109.5° |
| C14 | C17 | O13 | 110.1° | 109.4° |
| C14 | C17 | C18 | 112.9° | 109.5° |
| C17 | C14 | O10 | 106.7° | 109.5° |
| C14 | C17 | H28 | 107.7° | 109.4° |
| C17 | C14 | H22 | 108.5° | 109.4° |
| O13 | C17 | C18 | 109.4° | 109.5° |
| O13 | C17 | H28 | 108.9° | 109.5° |
| C17 | O13 | H29 | 109.5° | 114.0° |
| C17 | C18 | O14 | 108.9° | 109.5° |
| C17 | C18 | C19 | 112.6° | 109.5° |
| C18 | C17 | H28 | 107.6° | 109.5° |
| C17 | C18 | H30 | 107.8° | 109.5° |
| C9 | C20 | O16 | 110.6° | 109.6° |
| C20 | C9 | O6 | 107.3° | 109.6° |
| C9 | C20 | H33 | 108.5° | 109.5° |
| C20 | C9 | H14 | 108.5° | 109.6° |
| O16 | C20 | H33 | 109.8° | 109.6° |
| C20 | O16 | H34 | 109.5° | 114.0° |
| O17 | C21 | O18 | 120.2° | 120.0° |
| C21 | O18 | H39 | 109.5° | 117.0° |
| C22 | C23 | C3 | 115.2° | 109.0° |
| C22 | C23 | O19 | 108.2° | 109.5° |
| C23 | C22 | H35 | 107.8° | 109.6° |
| C23 | C22 | H36 | 107.8° | 109.5° |
| C22 | C23 | H37 | 108.1° | 109.5° |
| C1 | C2 | O1 | 122.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C23 | O19 | 107.8° | 109.6° |
| C23 | C3 | H5 | 107.6° | 109.6° |
| C3 | C23 | H37 | 108.1° | 109.6° |
| O6 | C9 | H14 | 109.4° | 109.6° |
| C12 | C11 | O9 | 107.1° | 109.5° |
| C11 | C12 | O8 | 112.4° | 109.5° |
| C12 | C11 | H17 | 108.6° | 109.5° |
| C11 | C12 | H18 | 108.7° | 109.5° |
| C11 | C12 | H19 | 108.7° | 109.5° |
| O9 | C11 | H17 | 109.4° | 109.5° |
| O8 | C12 | H18 | 108.8° | 109.5° |
| O8 | C12 | H19 | 108.7° | 109.4° |
| C12 | O8 | H20 | 109.5° | 114.0° |
| O10 | C14 | H22 | 109.5° | 109.5° |
| O12 | C16 | H25 | 108.9° | 109.5° |
| O12 | C16 | H26 | 108.8° | 109.5° |
| C16 | O12 | H27 | 109.5° | 114.0° |
| O14 | C18 | C19 | 110.4° | 109.4° |
| O14 | C18 | H30 | 109.2° | 109.5° |
| C18 | O14 | H31 | 109.5° | 114.0° |
| C18 | C19 | O15 | 120.3° | 120.0° |
| C19 | C18 | H30 | 107.8° | 109.5° |
| C18 | C19 | H32 | 119.8° | 120.0° |
| O15 | C19 | H32 | 119.8° | 120.0° |
| O19 | C23 | H37 | 109.4° | 109.6° |
| C23 | O19 | H38 | 109.5° | 114.0° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | H4 | 180.0° | 179.8° |
| C2 | N1 | C3 | C4 | 81.8° | 155.0° |
| N1 | C2 | C1 | O1 | 177.6° | 180.0° |
| C2 | N1 | C3 | C23 | 152.6° | 85.4° |
| N1 | C2 | C1 | H1 | 177.6° | 60.0° |
| N1 | C2 | C1 | H2 | 62.3° | 180.0° |
| N1 | C2 | C1 | H3 | 57.6° | 60.0° |
| C2 | N1 | C3 | H5 | 35.1° | 34.8° |
| N1 | C3 | C4 | C5 | 77.6° | 62.6° |
| N1 | C3 | C4 | C23 | 123.2° | 119.8° |
| N1 | C3 | C4 | H5 | 117.5° | 120.2° |
| N1 | C3 | C4 | O5 | 158.5° | 177.5° |
| N1 | C3 | C23 | C22 | 108.1° | 176.9° |
| C3 | N1 | C2 | C1 | 131.1° | 180.0° |
| C3 | N1 | C2 | O1 | 51.3° | 0.1° |
| N1 | C3 | C23 | H5 | 118.0° | 120.2° |
| N1 | C3 | C23 | O19 | 12.8° | 57.0° |
| N1 | C3 | C4 | H6 | 40.7° | 57.5° |
| N1 | C3 | C23 | H37 | 130.9° | 63.3° |
| C5 | C4 | C3 | O5 | 123.9° | 119.9° |
| C5 | C4 | C3 | H6 | 118.4° | 120.1° |
| C5 | C4 | O5 | H6 | 118.3° | 120.1° |
| C4 | C5 | C6 | O2 | 121.0° | 120.0° |
| C4 | C5 | C6 | H7 | 123.0° | 120.1° |
| C4 | C5 | O2 | H7 | 114.5° | 120.0° |
| C4 | C5 | C6 | C7 | 162.3° | 178.3° |
| C4 | C5 | C6 | O3 | 76.6° | 58.3° |
| C5 | C4 | O5 | C8 | 161.2° | 178.9° |
| C5 | C4 | C3 | C23 | 159.2° | 177.6° |
| C4 | C5 | C6 | H9 | 42.9° | 61.6° |
| C5 | C4 | C3 | H5 | 39.8° | 57.6° |
| C4 | C5 | O2 | H8 | 180.0° | 60.0° |
| C3 | C4 | O5 | H6 | 117.0° | 120.0° |
| C3 | C4 | C5 | C6 | 127.7° | 176.4° |
| C3 | C4 | C5 | O2 | 110.6° | 63.6° |
| C3 | C4 | O5 | C8 | 74.1° | 61.2° |
| C4 | C3 | C23 | C22 | 14.6° | 57.0° |
| C4 | C3 | C23 | H5 | 119.3° | 120.0° |
| C4 | C3 | C23 | O19 | 135.4° | 62.9° |
| C4 | C3 | N1 | H4 | 98.3° | 25.2° |
| C3 | C4 | C5 | H7 | 4.7° | 56.4° |
| C4 | C3 | C23 | H37 | 106.5° | 176.8° |
| O5 | C4 | C5 | C6 | 5.1° | 56.5° |
| O5 | C4 | C5 | O2 | 126.8° | 176.5° |
| C4 | O5 | C8 | C21 | 176.9° | 178.8° |
| C4 | O5 | C8 | C22 | 57.1° | 61.2° |
| C4 | O5 | C8 | O6 | 61.7° | 58.8° |
| O5 | C4 | C3 | C23 | 35.3° | 57.7° |
| O5 | C4 | C5 | H7 | 117.9° | 63.5° |
| O5 | C4 | C3 | H5 | 84.0° | 62.3° |
| C6 | C5 | O2 | H7 | 115.0° | 120.0° |
| C5 | C6 | C7 | O3 | 122.4° | 120.0° |
| C5 | C6 | C7 | H9 | 119.2° | 120.0° |
| C5 | C6 | O3 | H9 | 118.5° | 120.0° |
| C5 | C6 | C7 | O4 | 151.3° | 175.0° |
| C6 | C5 | C4 | H6 | 114.0° | 63.5° |
| C5 | C6 | C7 | H11 | 30.8° | 55.0° |
| C5 | C6 | C7 | H12 | 88.3° | 65.0° |
| C6 | C5 | O2 | H8 | 49.5° | 60.0° |
| C5 | C6 | O3 | H10 | 180.0° | 60.0° |
| O2 | C5 | C6 | C7 | 41.3° | 61.6° |
| O2 | C5 | C6 | O3 | 162.4° | 178.4° |
| O2 | C5 | C4 | H6 | 7.8° | 56.5° |
| O2 | C5 | C6 | H9 | 78.1° | 58.4° |
| C7 | C6 | O3 | H9 | 117.6° | 120.0° |
| C6 | C7 | O4 | H11 | 120.4° | 120.0° |
| C6 | C7 | O4 | H12 | 120.4° | 119.9° |
| C7 | C6 | C5 | H7 | 74.7° | 58.3° |
| C6 | C7 | H11 | H12 | 118.7° | 120.0° |
| C7 | C6 | O3 | H10 | 56.1° | 60.0° |
| C6 | C7 | O4 | H13 | 180.0° | 180.0° |
| O3 | C6 | C7 | O4 | 86.3° | 65.0° |
| O3 | C6 | C5 | H7 | 46.5° | 61.7° |
| O3 | C6 | C7 | H11 | 153.3° | 175.0° |
| O3 | C6 | C7 | H12 | 34.1° | 55.0° |
| O4 | C7 | C6 | H9 | 32.1° | 55.0° |
| O4 | C7 | H11 | H12 | 118.7° | 120.0° |
| C21 | C8 | C22 | O5 | 122.5° | 120.0° |
| C21 | C8 | C22 | O6 | 114.8° | 120.0° |
| C21 | C8 | O5 | O6 | 115.2° | 120.0° |
| C8 | C21 | O17 | O18 | 176.3° | 179.9° |
| C21 | C8 | C22 | C23 | 126.7° | 177.5° |
| C21 | C8 | O6 | C9 | 56.3° | 80.5° |
| C21 | C8 | C22 | H35 | 112.4° | 62.5° |
| C21 | C8 | C22 | H36 | 5.7° | 57.7° |
| C8 | C21 | O18 | H39 | 176.4° | 180.0° |
| C22 | C8 | O5 | O6 | 118.8° | 120.0° |
| C22 | C8 | C21 | O17 | 36.4° | 147.3° |
| C22 | C8 | C21 | O18 | 147.3° | 32.6° |
| C8 | C22 | C23 | H35 | 121.0° | 120.0° |
| C8 | C22 | C23 | H36 | 121.0° | 119.8° |
| C8 | C22 | C23 | C3 | 30.6° | 57.0° |
| C22 | C8 | O6 | C9 | 177.1° | 39.5° |
| C8 | C22 | C23 | O19 | 151.3° | 62.9° |
| C8 | C22 | H35 | H36 | 117.0° | 120.1° |
| C8 | C22 | C23 | H37 | 90.4° | 176.8° |
| O5 | C8 | C21 | O17 | 161.2° | 92.7° |
| O5 | C8 | C21 | O18 | 22.4° | 87.3° |
| O5 | C8 | C22 | C23 | 4.2° | 57.6° |
| O5 | C8 | O6 | C9 | 60.5° | 159.5° |
| C8 | O5 | C4 | H6 | 42.9° | 58.8° |
| O5 | C8 | C22 | H35 | 125.1° | 177.5° |
| O5 | C8 | C22 | H36 | 116.8° | 62.3° |
| C8 | O6 | C9 | C10 | 96.3° | 153.4° |
| C8 | O6 | C9 | C20 | 142.1° | 87.0° |
| O6 | C8 | C21 | O17 | 78.8° | 27.3° |
| O6 | C8 | C21 | O18 | 97.6° | 152.6° |
| O6 | C8 | C22 | C23 | 118.5° | 62.4° |
| O6 | C8 | C22 | H35 | 2.5° | 57.5° |
| O6 | C8 | C22 | H36 | 120.6° | 177.7° |
| C8 | O6 | C9 | H14 | 24.6° | 33.2° |
| C9 | C10 | O7 | C11 | 121.5° | 119.7° |
| C9 | C10 | O7 | H15 | 119.9° | 120.1° |
| C9 | C10 | C11 | H15 | 118.2° | 119.9° |
| C10 | C9 | C20 | C13 | 57.0° | 57.0° |
| C10 | C9 | C20 | O6 | 123.4° | 119.9° |
| C10 | C9 | C20 | H14 | 118.5° | 119.9° |
| C10 | C9 | C20 | O16 | 178.9° | 176.9° |
| C10 | C9 | O6 | H14 | 120.9° | 120.2° |
| C9 | C10 | C11 | C12 | 175.4° | 177.6° |
| C9 | C10 | C11 | O9 | 55.5° | 57.6° |
| C10 | C9 | C20 | H33 | 60.6° | 62.9° |
| C9 | C10 | O7 | H16 | 180.0° | 180.0° |
| C9 | C10 | C11 | H17 | 63.5° | 62.4° |
| O7 | C10 | C11 | H15 | 119.6° | 120.2° |
| O7 | C10 | C9 | C20 | 65.5° | 63.0° |
| O7 | C10 | C9 | O6 | 54.5° | 56.9° |
| O7 | C10 | C11 | C12 | 53.1° | 57.7° |
| O7 | C10 | C11 | O9 | 66.7° | 62.3° |
| O7 | C10 | C9 | H14 | 175.9° | 177.1° |
| O7 | C10 | C11 | H17 | 174.2° | 177.7° |
| C10 | C11 | O9 | C13 | 60.1° | 61.2° |
| C11 | C10 | C9 | C20 | 55.9° | 57.0° |
| C11 | C10 | C9 | O6 | 175.8° | 176.9° |
| C10 | C11 | C12 | O9 | 121.0° | 119.9° |
| C10 | C11 | C12 | H17 | 121.0° | 120.0° |
| C10 | C11 | O9 | H17 | 118.3° | 120.0° |
| C10 | C11 | C12 | O8 | 37.2° | 175.0° |
| C11 | C10 | C9 | H14 | 62.7° | 62.9° |
| C11 | C10 | O7 | H16 | 58.6° | 60.3° |
| C10 | C11 | C12 | H18 | 83.2° | 55.0° |
| C10 | C11 | C12 | H19 | 157.7° | 65.0° |
| C20 | C13 | O9 | O10 | 119.0° | 120.0° |
| C20 | C13 | O9 | H21 | 119.8° | 119.9° |
| C20 | C13 | O10 | H21 | 118.8° | 120.0° |
| C13 | C20 | C9 | O16 | 121.9° | 119.9° |
| C13 | C20 | C9 | H33 | 117.6° | 119.9° |
| C13 | C20 | O16 | H33 | 119.9° | 120.1° |
| C13 | C20 | C9 | O6 | 179.6° | 176.8° |
| C20 | C13 | O9 | C11 | 62.7° | 61.1° |
| C20 | C13 | O10 | C14 | 163.0° | 173.7° |
| C13 | C20 | C9 | H14 | 61.5° | 62.9° |
| C13 | C20 | O16 | H34 | 180.0° | 64.9° |
| O9 | C13 | O10 | H21 | 121.1° | 120.0° |
| O9 | C13 | C20 | C9 | 59.7° | 57.6° |
| O9 | C13 | C20 | O16 | 178.7° | 177.5° |
| C13 | O9 | C11 | C12 | 175.8° | 178.9° |
| O9 | C13 | O10 | C14 | 76.9° | 66.3° |
| O9 | C13 | C20 | H33 | 58.0° | 62.3° |
| C13 | O9 | C11 | H17 | 58.3° | 58.8° |
| C13 | O10 | C14 | C15 | 104.2° | 98.4° |
| C13 | O10 | C14 | C17 | 131.9° | 141.6° |
| O10 | C13 | C20 | C9 | 179.2° | 177.6° |
| O10 | C13 | C20 | O16 | 59.2° | 62.5° |
| O10 | C13 | O9 | C11 | 178.4° | 178.8° |
| O10 | C13 | C20 | H33 | 61.5° | 57.7° |
| C13 | O10 | C14 | H22 | 14.7° | 21.7° |
| C14 | C15 | O11 | C16 | 125.1° | 119.9° |
| C14 | C15 | O11 | H23 | 117.6° | 120.0° |
| C14 | C15 | C16 | H23 | 119.6° | 120.0° |
| C15 | C14 | C17 | O10 | 121.5° | 120.0° |
| C15 | C14 | C17 | H22 | 120.7° | 120.0° |
| C15 | C14 | C17 | O13 | 44.4° | 55.0° |
| C15 | C14 | C17 | C18 | 78.2° | 175.0° |
| C15 | C14 | O10 | H22 | 118.9° | 120.1° |
| C14 | C15 | C16 | O12 | 65.3° | 56.4° |
| C15 | C14 | C17 | H28 | 163.1° | 65.0° |
| C14 | C15 | O11 | H24 | 180.0° | 60.1° |
| C14 | C15 | C16 | H25 | 174.3° | 176.4° |
| C14 | C15 | C16 | H26 | 55.0° | 63.7° |
| O11 | C15 | C16 | H23 | 118.1° | 120.1° |
| O11 | C15 | C14 | C17 | 68.3° | 54.5° |
| O11 | C15 | C14 | O10 | 172.0° | 174.5° |
| O11 | C15 | C16 | O12 | 57.0° | 63.6° |
| O11 | C15 | C14 | H22 | 52.5° | 65.4° |
| O11 | C15 | C16 | H25 | 63.3° | 56.4° |
| O11 | C15 | C16 | H26 | 177.4° | 176.4° |
| C16 | C15 | C14 | C17 | 169.8° | 174.5° |
| C16 | C15 | C14 | O10 | 50.2° | 65.5° |
| C15 | C16 | O12 | H25 | 120.4° | 120.0° |
| C15 | C16 | O12 | H26 | 120.4° | 120.0° |
| C16 | C15 | C14 | H22 | 69.4° | 54.5° |
| C16 | C15 | O11 | H24 | 54.9° | 180.0° |
| C15 | C16 | H25 | H26 | 118.9° | 120.0° |
| C15 | C16 | O12 | H27 | 180.0° | 180.0° |
| C14 | C17 | O13 | C18 | 124.7° | 120.0° |
| C14 | C17 | O13 | H28 | 117.9° | 119.9° |
| C14 | C17 | C18 | H28 | 118.7° | 120.0° |
| C17 | C14 | O10 | H22 | 117.3° | 119.9° |
| C14 | C17 | C18 | O14 | 154.1° | 55.0° |
| C14 | C17 | C18 | C19 | 83.1° | 175.0° |
| C17 | C14 | C15 | H23 | 50.1° | 65.5° |
| C14 | C17 | O13 | H29 | 180.0° | 60.1° |
| C14 | C17 | C18 | H30 | 35.7° | 65.0° |
| O13 | C17 | C18 | H28 | 118.2° | 120.1° |
| O13 | C17 | C14 | O10 | 165.9° | 65.0° |
| O13 | C17 | C18 | O14 | 31.0° | 64.9° |
| O13 | C17 | C18 | C19 | 153.9° | 55.0° |
| O13 | C17 | C14 | H22 | 76.2° | 175.0° |
| O13 | C17 | C18 | H30 | 87.4° | 175.1° |
| C18 | C17 | C14 | O10 | 43.2° | 55.0° |
| C17 | C18 | O14 | C19 | 124.1° | 120.0° |
| C17 | C18 | O14 | H30 | 117.5° | 120.0° |
| C17 | C18 | C19 | H30 | 118.7° | 120.0° |
| C17 | C18 | C19 | O15 | 138.1° | 120.0° |
| C18 | C17 | C14 | H22 | 161.1° | 65.0° |
| C18 | C17 | O13 | H29 | 55.3° | 59.9° |
| C17 | C18 | O14 | H31 | 180.0° | 60.0° |
| C17 | C18 | C19 | H32 | 41.9° | 60.0° |
| C9 | C20 | O16 | H33 | 119.7° | 120.2° |
| C20 | C9 | O6 | H14 | 117.5° | 120.2° |
| C20 | C9 | C10 | H15 | 173.9° | 176.9° |
| C9 | C20 | C13 | H21 | 60.9° | 62.4° |
| C9 | C20 | O16 | H34 | 59.6° | 175.4° |
| O16 | C20 | C9 | O6 | 57.6° | 63.2° |
| O16 | C20 | C13 | H21 | 60.7° | 57.6° |
| O16 | C20 | C9 | H14 | 60.5° | 57.0° |
| O17 | C21 | O18 | H39 | 0.0° | 0.1° |
| C22 | C23 | C3 | O19 | 120.9° | 119.9° |
| C22 | C23 | C3 | H37 | 121.0° | 119.8° |
| C22 | C23 | O19 | H37 | 117.5° | 120.2° |
| C23 | C22 | H35 | H36 | 117.0° | 120.1° |
| C22 | C23 | C3 | H5 | 133.8° | 63.0° |
| C22 | C23 | O19 | H38 | 180.0° | 68.9° |
| C1 | C2 | N1 | H4 | 49.0° | 0.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | H4 | 128.7° | 179.7° |
| O1 | C2 | C1 | H1 | 0.0° | 120.0° |
| O1 | C2 | C1 | H2 | 120.0° | 0.0° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| C3 | C23 | O19 | H37 | 117.3° | 120.3° |
| C23 | C3 | N1 | H4 | 27.4° | 94.4° |
| C23 | C3 | C4 | H6 | 82.5° | 62.3° |
| C3 | C23 | C22 | H35 | 90.4° | 176.9° |
| C3 | C23 | C22 | H36 | 151.6° | 62.9° |
| C3 | C23 | O19 | H38 | 54.8° | 171.6° |
| O6 | C9 | C10 | H15 | 66.2° | 63.2° |
| O6 | C9 | C20 | H33 | 62.8° | 57.0° |
| C12 | C11 | O9 | H17 | 117.5° | 120.1° |
| C11 | C12 | O8 | H18 | 120.4° | 120.0° |
| C11 | C12 | O8 | H19 | 120.4° | 120.0° |
| C12 | C11 | C10 | H15 | 66.5° | 62.5° |
| C11 | C12 | H18 | H19 | 118.7° | 120.0° |
| C11 | C12 | O8 | H20 | 180.0° | 180.0° |
| O9 | C11 | C12 | O8 | 158.2° | 65.1° |
| O9 | C11 | C10 | H15 | 173.7° | 177.5° |
| C11 | O9 | C13 | H21 | 57.1° | 58.8° |
| O9 | C11 | C12 | H18 | 37.8° | 174.9° |
| O9 | C11 | C12 | H19 | 81.3° | 54.9° |
| O8 | C12 | C11 | H17 | 83.7° | 55.0° |
| O8 | C12 | H18 | H19 | 118.7° | 120.0° |
| C14 | O10 | C13 | H21 | 44.2° | 53.7° |
| O10 | C14 | C15 | H23 | 69.6° | 54.5° |
| O10 | C14 | C17 | H28 | 75.5° | 175.0° |
| O12 | C16 | C15 | H23 | 175.1° | 176.3° |
| O12 | C16 | H25 | H26 | 118.8° | 120.0° |
| O14 | C18 | C19 | H30 | 119.3° | 120.0° |
| O14 | C18 | C19 | O15 | 99.9° | 0.0° |
| O14 | C18 | C17 | H28 | 87.2° | 175.0° |
| O14 | C18 | C19 | H32 | 80.1° | 180.0° |
| C18 | C19 | O15 | H32 | 180.0° | 180.0° |
| C19 | C18 | C17 | H28 | 35.7° | 65.1° |
| C19 | C18 | O14 | H31 | 55.9° | 60.0° |
| O15 | C19 | C18 | H30 | 19.4° | 120.0° |
| O19 | C23 | C22 | H35 | 30.3° | 57.0° |
| O19 | C23 | C22 | H36 | 87.8° | 177.2° |
| O19 | C23 | C3 | H5 | 105.3° | 177.2° |
| H4 | N1 | C3 | H5 | 144.9° | 145.4° |
| H6 | C4 | C5 | H7 | 123.1° | 176.4° |
| H6 | C4 | C3 | H5 | 158.2° | 177.7° |
| H7 | C5 | C6 | H9 | 165.9° | 178.3° |
| H7 | C5 | O2 | H8 | 65.5° | 180.0° |
| H9 | C6 | C7 | H11 | 88.4° | 65.0° |
| H9 | C6 | C7 | H12 | 152.5° | 174.9° |
| H9 | C6 | O3 | H10 | 61.5° | 180.0° |
| H11 | C7 | O4 | H13 | 59.5° | 60.0° |
| H12 | C7 | O4 | H13 | 59.6° | 60.1° |
| H15 | C10 | C9 | H14 | 55.3° | 57.0° |
| H15 | C10 | O7 | H16 | 60.1° | 59.9° |
| H15 | C10 | C11 | H17 | 54.7° | 57.5° |
| H21 | C13 | C20 | H33 | 178.6° | 177.7° |
| H23 | C15 | C14 | H22 | 170.9° | 174.5° |
| H23 | C15 | O11 | H24 | 62.4° | 59.9° |
| H23 | C15 | C16 | H25 | 54.8° | 63.7° |
| H23 | C15 | C16 | H26 | 64.5° | 56.3° |
| H28 | C17 | C14 | H22 | 42.4° | 55.0° |
| H28 | C17 | O13 | H29 | 62.1° | 180.0° |
| H28 | C17 | C18 | H30 | 154.4° | 55.0° |
| H33 | C20 | C9 | H14 | 179.1° | 177.2° |
| H33 | C20 | O16 | H34 | 60.1° | 55.2° |
| H35 | C22 | C23 | H37 | 148.6° | 63.2° |
| H36 | C22 | C23 | H37 | 30.6° | 57.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | C23 | H37 | 12.8° | 56.9° |
| H17 | C11 | C12 | H18 | 155.8° | 65.0° |
| H17 | C11 | C12 | H19 | 36.7° | 175.0° |
| H18 | C12 | O8 | H20 | 59.6° | 60.0° |
| H19 | C12 | O8 | H20 | 59.5° | 60.0° |
| H25 | C16 | O12 | H27 | 59.7° | 60.0° |
| H26 | C16 | O12 | H27 | 59.6° | 60.0° |
| H30 | C18 | O14 | H31 | 62.5° | 180.0° |
| H30 | C18 | C19 | H32 | 160.6° | 60.0° |
| H37 | C23 | O19 | H38 | 62.5° | 51.3° |
