PRD_001118
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.30Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.25Å | |
| C6 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | O5 | doub | 1.21Å | 1.23Å | |
| C9 | O6 | sing | 1.43Å | 1.42Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å | |
| N3 | C10 | sing | 1.47Å | 1.47Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | O7 | doub | 1.21Å | 1.24Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| N4 | C19 | sing | 1.47Å | 1.47Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | O8 | doub | 1.21Å | 1.24Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | O9 | doub | 1.21Å | 1.25Å | |
| C22 | O10 | sing | 1.34Å | 1.25Å | |
| O10 | H27 | sing | 0.97Å | 0.95Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | O11 | sing | 1.43Å | 1.22Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| N5 | C24 | sing | 1.47Å | 1.46Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| O11 | H31 | sing | 0.97Å | 0.95Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| O12 | C26 | doub | 1.21Å | 1.23Å | |
| C27 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | N6 | sing | 1.35Å | 1.33Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C11 | N4 | sing | 1.35Å | 1.33Å | |
| C20 | N5 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.2° | 120.0° |
| O1 | C1 | N1 | 122.5° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 116.2° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 120.7° | 120.0° |
| N1 | C3 | C4 | 106.8° | 109.4° |
| N1 | C3 | C5 | 105.1° | 109.4° |
| N1 | C3 | H5 | 114.2° | 109.4° |
| C3 | N1 | C1 | 118.5° | 120.0° |
| H4 | N1 | C1 | 120.7° | 120.0° |
| C4 | C3 | C5 | 109.8° | 109.5° |
| C4 | C3 | H5 | 110.4° | 109.5° |
| C3 | C4 | O2 | 120.7° | 120.0° |
| C3 | C4 | N2 | 115.8° | 120.0° |
| C5 | C3 | H5 | 110.3° | 109.5° |
| C3 | C5 | C6 | 113.1° | 109.5° |
| C3 | C5 | H6 | 108.6° | 109.5° |
| C3 | C5 | H7 | 108.6° | 109.4° |
| O2 | C4 | N2 | 123.4° | 120.0° |
| C6 | C5 | H6 | 108.6° | 109.5° |
| C6 | C5 | H7 | 108.5° | 109.4° |
| C5 | C6 | O3 | 119.5° | 120.0° |
| C5 | C6 | O4 | 117.9° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| O3 | C6 | O4 | 122.5° | 120.0° |
| C6 | O4 | H8 | 109.5° | 117.0° |
| C7 | N2 | H9 | 118.2° | 120.0° |
| N2 | C7 | C8 | 111.7° | 109.5° |
| N2 | C7 | C9 | 109.8° | 109.4° |
| N2 | C7 | H10 | 108.9° | 109.5° |
| C7 | N2 | C4 | 123.5° | 120.0° |
| H9 | N2 | C4 | 118.2° | 120.0° |
| C8 | C7 | C9 | 110.2° | 109.5° |
| C8 | C7 | H10 | 108.0° | 109.5° |
| C7 | C8 | O5 | 120.2° | 120.0° |
| C7 | C8 | N3 | 117.3° | 120.0° |
| C9 | C7 | H10 | 108.1° | 109.5° |
| C7 | C9 | O6 | 111.2° | 109.5° |
| C7 | C9 | H11 | 109.0° | 109.5° |
| C7 | C9 | H12 | 109.1° | 109.5° |
| O5 | C8 | N3 | 122.5° | 120.0° |
| O6 | C9 | H11 | 109.1° | 109.5° |
| O6 | C9 | H12 | 109.0° | 109.5° |
| C9 | O6 | H13 | 109.5° | 114.0° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| C10 | N3 | H14 | 119.3° | 120.0° |
| N3 | C10 | C11 | 113.5° | 109.4° |
| N3 | C10 | C12 | 111.1° | 109.5° |
| N3 | C10 | H15 | 107.8° | 109.5° |
| C10 | N3 | C8 | 121.5° | 120.0° |
| H14 | N3 | C8 | 119.3° | 120.0° |
| C11 | C10 | C12 | 110.0° | 109.5° |
| C11 | C10 | H15 | 107.1° | 109.5° |
| C10 | C11 | O7 | 120.9° | 120.1° |
| C10 | C11 | N4 | 115.5° | 120.0° |
| C12 | C10 | H15 | 107.0° | 109.5° |
| C10 | C12 | C13 | 114.1° | 109.5° |
| C10 | C12 | H16 | 108.3° | 109.5° |
| C10 | C12 | H17 | 108.3° | 109.5° |
| O7 | C11 | N4 | 123.6° | 120.0° |
| C13 | C12 | H16 | 108.3° | 109.4° |
| C13 | C12 | H17 | 108.3° | 109.5° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | C15 | 121.2° | 120.0° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| C14 | C13 | C15 | 118.4° | 120.0° |
| C13 | C14 | C16 | 121.0° | 120.0° |
| C13 | C14 | H18 | 119.5° | 120.0° |
| C13 | C15 | C17 | 120.8° | 120.0° |
| C13 | C15 | H19 | 119.6° | 119.9° |
| C16 | C14 | H18 | 119.5° | 120.0° |
| C14 | C16 | C18 | 120.0° | 120.0° |
| C14 | C16 | H20 | 120.0° | 120.0° |
| C17 | C15 | H19 | 119.6° | 120.1° |
| C15 | C17 | C18 | 120.2° | 120.0° |
| C15 | C17 | H21 | 119.9° | 120.0° |
| C18 | C16 | H20 | 120.0° | 120.0° |
| C16 | C18 | C17 | 119.7° | 120.0° |
| C16 | C18 | H22 | 120.2° | 120.0° |
| C18 | C17 | H21 | 119.9° | 120.0° |
| C17 | C18 | H22 | 120.2° | 120.0° |
| C19 | N4 | H23 | 118.4° | 120.0° |
| N4 | C19 | C20 | 112.5° | 109.5° |
| N4 | C19 | C21 | 110.4° | 109.5° |
| N4 | C19 | H24 | 108.2° | 109.4° |
| C19 | N4 | C11 | 123.2° | 120.0° |
| H23 | N4 | C11 | 118.4° | 120.0° |
| C20 | C19 | C21 | 111.0° | 109.5° |
| C20 | C19 | H24 | 107.3° | 109.4° |
| C19 | C20 | O8 | 121.1° | 120.0° |
| C19 | C20 | N5 | 137.2° | 120.0° |
| C21 | C19 | H24 | 107.3° | 109.5° |
| C19 | C21 | C22 | 113.0° | 109.5° |
| C19 | C21 | H25 | 108.6° | 109.4° |
| C19 | C21 | H26 | 108.6° | 109.4° |
| O8 | C20 | N5 | 92.6° | 120.0° |
| C22 | C21 | H25 | 108.6° | 109.4° |
| C22 | C21 | H26 | 108.6° | 109.5° |
| C21 | C22 | O9 | 119.8° | 120.0° |
| C21 | C22 | O10 | 118.2° | 120.0° |
| H25 | C21 | H26 | 109.5° | 109.5° |
| O9 | C22 | O10 | 122.0° | 120.0° |
| C22 | O10 | H27 | 109.5° | 117.0° |
| C24 | C23 | O11 | 122.2° | 109.5° |
| C24 | C23 | H28 | 106.2° | 109.5° |
| C24 | C23 | H29 | 106.2° | 109.5° |
| C23 | C24 | N5 | 110.4° | 109.4° |
| C23 | C24 | C25 | 108.5° | 109.5° |
| C23 | C24 | H32 | 109.2° | 109.5° |
| O11 | C23 | H28 | 106.2° | 109.5° |
| O11 | C23 | H29 | 106.2° | 109.5° |
| C23 | O11 | H31 | 109.5° | 114.0° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| C24 | N5 | H30 | 98.3° | 120.0° |
| N5 | C24 | C25 | 109.5° | 109.5° |
| N5 | C24 | H32 | 110.1° | 109.5° |
| C24 | N5 | C20 | 163.2° | 120.0° |
| H30 | N5 | C20 | 98.4° | 120.0° |
| C25 | C24 | H32 | 109.1° | 109.5° |
| C24 | C25 | C27 | 114.9° | 109.5° |
| C24 | C25 | H33 | 108.1° | 109.5° |
| C24 | C25 | H34 | 108.1° | 109.4° |
| C27 | C25 | H33 | 108.1° | 109.5° |
| C27 | C25 | H34 | 108.1° | 109.5° |
| C25 | C27 | C26 | 106.7° | 109.5° |
| C25 | C27 | H35 | 110.2° | 109.5° |
| C25 | C27 | H36 | 110.2° | 109.4° |
| H33 | C25 | H34 | 109.5° | 109.5° |
| O12 | C26 | C27 | 120.7° | 120.0° |
| O12 | C26 | N6 | 122.7° | 120.0° |
| C27 | C26 | N6 | 116.5° | 120.0° |
| C26 | C27 | H35 | 110.1° | 109.5° |
| C26 | C27 | H36 | 110.1° | 109.5° |
| C26 | N6 | H37 | 120.0° | 120.0° |
| C26 | N6 | H38 | 120.0° | 120.0° |
| H35 | C27 | H36 | 109.5° | 109.4° |
| H37 | N6 | H38 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 177.6° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 119.9° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 80.6° | 4.7° |
| O1 | C1 | N1 | H4 | 99.4° | 175.3° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | N1 | C3 | 101.8° | 175.0° |
| C2 | C1 | N1 | H4 | 78.2° | 5.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 177.6° | 179.7° |
| H2 | C2 | C1 | N1 | 57.6° | 59.8° |
| H3 | C2 | C1 | N1 | 62.4° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 113.5° | 119.9° |
| N1 | C3 | C4 | H5 | 124.7° | 120.0° |
| N1 | C3 | C5 | H5 | 123.5° | 120.0° |
| N1 | C3 | C4 | O2 | 17.6° | 0.1° |
| N1 | C3 | C5 | C6 | 97.6° | 65.7° |
| N1 | C3 | C5 | H6 | 22.9° | 54.4° |
| N1 | C3 | C5 | H7 | 141.8° | 174.4° |
| N1 | C3 | C4 | N2 | 162.2° | 180.0° |
| H4 | N1 | C3 | C4 | 48.3° | 98.2° |
| H4 | N1 | C3 | C5 | 68.3° | 21.7° |
| H4 | N1 | C3 | H5 | 170.7° | 141.8° |
| C4 | C3 | C5 | H5 | 121.9° | 120.1° |
| C3 | C4 | O2 | N2 | 179.8° | 179.9° |
| C4 | C3 | C5 | C6 | 147.8° | 174.4° |
| C4 | C3 | C5 | H6 | 91.7° | 65.6° |
| C4 | C3 | C5 | H7 | 27.3° | 54.5° |
| C3 | C4 | N2 | C7 | 174.9° | 180.0° |
| C3 | C4 | N2 | H9 | 5.0° | 0.0° |
| C4 | C3 | N1 | C1 | 131.7° | 81.8° |
| C5 | C3 | C4 | O2 | 95.9° | 120.0° |
| C3 | C5 | C6 | H6 | 120.5° | 120.1° |
| C3 | C5 | C6 | H7 | 120.5° | 119.9° |
| C3 | C5 | H6 | H7 | 118.4° | 120.0° |
| C3 | C5 | C6 | O3 | 22.4° | 5.4° |
| C3 | C5 | C6 | O4 | 158.3° | 174.5° |
| C5 | C3 | N1 | C1 | 111.7° | 158.2° |
| C5 | C3 | C4 | N2 | 84.4° | 60.1° |
| H5 | C3 | C4 | O2 | 142.3° | 119.9° |
| H5 | C3 | C5 | C6 | 25.9° | 54.3° |
| H5 | C3 | C5 | H6 | 146.4° | 174.4° |
| H5 | C3 | C5 | H7 | 94.6° | 65.6° |
| H5 | C3 | N1 | C1 | 9.3° | 38.2° |
| H5 | C3 | C4 | N2 | 37.5° | 60.0° |
| O2 | C4 | N2 | C7 | 5.3° | 0.1° |
| O2 | C4 | N2 | H9 | 174.7° | 180.0° |
| C6 | C5 | H6 | H7 | 118.3° | 120.0° |
| C5 | C6 | O3 | O4 | 179.2° | 179.9° |
| C5 | C6 | O4 | H8 | 179.2° | 180.0° |
| H6 | C5 | C6 | O3 | 143.0° | 125.5° |
| H6 | C5 | C6 | O4 | 37.8° | 54.4° |
| H7 | C5 | C6 | O3 | 98.1° | 114.5° |
| H7 | C5 | C6 | O4 | 81.1° | 65.6° |
| O3 | C6 | O4 | H8 | 0.0° | 0.1° |
| C7 | N2 | H9 | C4 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 122.3° | 119.9° |
| N2 | C7 | C8 | H10 | 119.8° | 120.0° |
| N2 | C7 | C9 | H10 | 118.7° | 120.0° |
| N2 | C7 | C8 | O5 | 6.7° | 0.1° |
| N2 | C7 | C9 | O6 | 45.3° | 65.0° |
| N2 | C7 | C9 | H11 | 165.6° | 175.0° |
| N2 | C7 | C9 | H12 | 75.0° | 55.0° |
| N2 | C7 | C8 | N3 | 173.2° | 180.0° |
| H9 | N2 | C7 | C8 | 89.0° | 24.9° |
| H9 | N2 | C7 | C9 | 33.6° | 95.0° |
| H9 | N2 | C7 | H10 | 151.8° | 145.0° |
| C8 | C7 | C9 | H10 | 117.9° | 120.0° |
| C7 | C8 | O5 | N3 | 179.8° | 179.9° |
| C8 | C7 | C9 | O6 | 78.2° | 54.9° |
| C8 | C7 | C9 | H11 | 42.1° | 65.0° |
| C8 | C7 | C9 | H12 | 161.6° | 175.0° |
| C7 | C8 | N3 | C10 | 177.8° | 180.0° |
| C7 | C8 | N3 | H14 | 2.2° | 0.0° |
| C8 | C7 | N2 | C4 | 91.0° | 155.0° |
| C9 | C7 | C8 | O5 | 115.6° | 120.0° |
| C7 | C9 | O6 | H11 | 120.3° | 120.0° |
| C7 | C9 | O6 | H12 | 120.3° | 120.0° |
| C7 | C9 | H11 | H12 | 119.2° | 120.0° |
| C7 | C9 | O6 | H13 | 180.0° | 180.0° |
| C9 | C7 | N2 | C4 | 146.4° | 85.0° |
| C9 | C7 | C8 | N3 | 64.5° | 60.1° |
| H10 | C7 | C8 | O5 | 126.4° | 120.0° |
| H10 | C7 | C9 | O6 | 164.0° | 175.0° |
| H10 | C7 | C9 | H11 | 75.8° | 55.0° |
| H10 | C7 | C9 | H12 | 43.7° | 65.0° |
| H10 | C7 | N2 | C4 | 28.3° | 34.9° |
| H10 | C7 | C8 | N3 | 53.4° | 60.0° |
| O5 | C8 | N3 | C10 | 2.1° | 0.0° |
| O5 | C8 | N3 | H14 | 177.9° | 180.0° |
| O6 | C9 | H11 | H12 | 119.2° | 120.0° |
| H11 | C9 | O6 | H13 | 59.8° | 60.0° |
| H12 | C9 | O6 | H13 | 59.7° | 60.0° |
| C10 | N3 | H14 | C8 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 125.2° | 120.0° |
| N3 | C10 | C11 | H15 | 118.9° | 120.0° |
| N3 | C10 | C12 | H15 | 117.5° | 120.0° |
| N3 | C10 | C11 | O7 | 67.2° | 0.0° |
| N3 | C10 | C12 | C13 | 148.7° | 65.0° |
| N3 | C10 | C12 | H16 | 28.0° | 54.9° |
| N3 | C10 | C12 | H17 | 90.6° | 175.0° |
| N3 | C10 | C11 | N4 | 114.5° | 180.0° |
| H14 | N3 | C10 | C11 | 33.7° | 25.0° |
| H14 | N3 | C10 | C12 | 90.9° | 95.0° |
| H14 | N3 | C10 | H15 | 152.2° | 145.0° |
| C11 | C10 | C12 | H15 | 116.0° | 120.0° |
| C10 | C11 | O7 | N4 | 178.1° | 179.9° |
| C11 | C10 | C12 | C13 | 84.7° | 175.0° |
| C11 | C10 | C12 | H16 | 154.6° | 65.0° |
| C11 | C10 | C12 | H17 | 36.0° | 55.0° |
| C10 | C11 | N4 | C19 | 179.5° | 174.9° |
| C10 | C11 | N4 | H23 | 0.5° | 5.1° |
| C11 | C10 | N3 | C8 | 146.3° | 155.0° |
| C12 | C10 | C11 | O7 | 58.0° | 120.0° |
| C10 | C12 | C13 | H16 | 120.7° | 120.0° |
| C10 | C12 | C13 | H17 | 120.7° | 120.0° |
| C10 | C12 | H16 | H17 | 117.9° | 120.0° |
| C10 | C12 | C13 | C14 | 115.9° | 90.0° |
| C10 | C12 | C13 | C15 | 64.3° | 90.3° |
| C12 | C10 | N3 | C8 | 89.1° | 85.0° |
| C12 | C10 | C11 | N4 | 120.3° | 60.0° |
| H15 | C10 | C11 | O7 | 173.9° | 120.0° |
| H15 | C10 | C12 | C13 | 31.3° | 55.0° |
| H15 | C10 | C12 | H16 | 89.4° | 175.0° |
| H15 | C10 | C12 | H17 | 151.9° | 65.0° |
| H15 | C10 | N3 | C8 | 27.8° | 35.0° |
| H15 | C10 | C11 | N4 | 4.4° | 60.0° |
| O7 | C11 | N4 | C19 | 2.2° | 5.1° |
| O7 | C11 | N4 | H23 | 177.8° | 174.9° |
| C13 | C12 | H16 | H17 | 117.9° | 120.0° |
| C12 | C13 | C14 | C15 | 179.8° | 179.7° |
| C12 | C13 | C14 | C16 | 179.6° | 180.0° |
| C12 | C13 | C14 | H18 | 0.4° | 0.1° |
| C12 | C13 | C15 | C17 | 179.8° | 180.0° |
| C12 | C13 | C15 | H19 | 0.1° | 0.0° |
| H16 | C12 | C13 | C14 | 4.8° | 30.0° |
| H16 | C12 | C13 | C15 | 175.0° | 149.7° |
| H17 | C12 | C13 | C14 | 123.4° | 150.0° |
| H17 | C12 | C13 | C15 | 56.4° | 29.7° |
| C13 | C14 | C16 | H18 | 180.0° | 179.9° |
| C14 | C13 | C15 | C17 | 0.4° | 0.3° |
| C14 | C13 | C15 | H19 | 179.7° | 179.7° |
| C13 | C14 | C16 | C18 | 0.5° | 0.0° |
| C13 | C14 | C16 | H20 | 179.5° | 179.9° |
| C15 | C13 | C14 | C16 | 0.2° | 0.3° |
| C15 | C13 | C14 | H18 | 179.8° | 179.7° |
| C13 | C15 | C17 | H19 | 180.0° | 180.0° |
| C13 | C15 | C17 | C18 | 0.6° | 0.1° |
| C13 | C15 | C17 | H21 | 179.5° | 179.9° |
| C14 | C16 | C18 | H20 | 180.0° | 180.0° |
| C14 | C16 | C18 | C17 | 0.3° | 0.2° |
| C14 | C16 | C18 | H22 | 179.7° | 180.0° |
| H18 | C14 | C16 | C18 | 179.5° | 180.0° |
| H18 | C14 | C16 | H20 | 0.5° | 0.0° |
| C15 | C17 | C18 | C16 | 0.2° | 0.2° |
| C15 | C17 | C18 | H21 | 180.0° | 179.9° |
| C15 | C17 | C18 | H22 | 179.7° | 180.0° |
| H19 | C15 | C17 | C18 | 179.5° | 179.9° |
| H19 | C15 | C17 | H21 | 0.5° | 0.1° |
| C16 | C18 | C17 | H22 | 180.0° | 179.8° |
| C16 | C18 | C17 | H21 | 179.8° | 179.7° |
| H20 | C16 | C18 | C17 | 179.7° | 179.8° |
| H20 | C16 | C18 | H22 | 0.2° | 0.0° |
| H21 | C17 | C18 | H22 | 0.2° | 0.1° |
| C19 | N4 | H23 | C11 | 180.0° | 180.0° |
| N4 | C19 | C20 | C21 | 124.2° | 120.1° |
| N4 | C19 | C20 | H24 | 118.9° | 119.9° |
| N4 | C19 | C21 | H24 | 117.7° | 120.0° |
| N4 | C19 | C20 | O8 | 136.1° | 0.1° |
| N4 | C19 | C21 | C22 | 71.6° | 65.6° |
| N4 | C19 | C21 | H25 | 49.0° | 54.3° |
| N4 | C19 | C21 | H26 | 167.9° | 174.3° |
| N4 | C19 | C20 | N5 | 87.2° | 180.0° |
| H23 | N4 | C19 | C20 | 102.4° | 98.0° |
| H23 | N4 | C19 | C21 | 22.1° | 22.0° |
| H23 | N4 | C19 | H24 | 139.2° | 142.1° |
| C20 | C19 | C21 | H24 | 117.0° | 120.0° |
| C19 | C20 | O8 | N5 | 152.2° | 179.9° |
| C20 | C19 | C21 | C22 | 163.1° | 174.3° |
| C20 | C19 | C21 | H25 | 76.4° | 65.7° |
| C20 | C19 | C21 | H26 | 42.6° | 54.3° |
| C19 | C20 | N5 | C24 | 168.3° | 180.0° |
| C19 | C20 | N5 | H30 | 11.6° | 0.1° |
| C20 | C19 | N4 | C11 | 77.6° | 82.0° |
| C21 | C19 | C20 | O8 | 11.9° | 120.0° |
| C19 | C21 | C22 | H25 | 120.5° | 119.9° |
| C19 | C21 | C22 | H26 | 120.5° | 120.0° |
| C19 | C21 | H25 | H26 | 118.4° | 120.0° |
| C19 | C21 | C22 | O9 | 57.3° | 4.5° |
| C19 | C21 | C22 | O10 | 124.2° | 175.4° |
| C21 | C19 | N4 | C11 | 157.9° | 158.0° |
| C21 | C19 | C20 | N5 | 148.6° | 59.9° |
| H24 | C19 | C20 | O8 | 105.0° | 120.0° |
| H24 | C19 | C21 | C22 | 46.1° | 54.4° |
| H24 | C19 | C21 | H25 | 166.7° | 174.3° |
| H24 | C19 | C21 | H26 | 74.4° | 65.7° |
| H24 | C19 | N4 | C11 | 40.8° | 37.9° |
| H24 | C19 | C20 | N5 | 31.7° | 60.1° |
| O8 | C20 | N5 | C24 | 47.7° | 0.1° |
| O8 | C20 | N5 | H30 | 132.3° | 180.0° |
| C22 | C21 | H25 | H26 | 118.4° | 120.1° |
| C21 | C22 | O9 | O10 | 178.5° | 179.9° |
| C21 | C22 | O10 | H27 | 178.5° | 180.0° |
| H25 | C21 | C22 | O9 | 177.8° | 115.4° |
| H25 | C21 | C22 | O10 | 3.6° | 64.7° |
| H26 | C21 | C22 | O9 | 63.2° | 124.5° |
| H26 | C21 | C22 | O10 | 115.3° | 55.4° |
| O9 | C22 | O10 | H27 | 0.0° | 0.1° |
| C24 | C23 | O11 | H28 | 121.7° | 120.0° |
| C24 | C23 | O11 | H29 | 121.8° | 120.0° |
| C24 | C23 | H28 | H29 | 114.3° | 120.0° |
| C23 | C24 | N5 | C25 | 119.4° | 120.0° |
| C23 | C24 | N5 | H32 | 120.7° | 120.0° |
| C23 | C24 | N5 | H30 | 105.8° | 95.1° |
| C24 | C23 | O11 | H31 | 36.9° | 180.0° |
| C23 | C24 | C25 | H32 | 118.8° | 120.0° |
| C23 | C24 | C25 | C27 | 157.2° | 175.0° |
| C23 | C24 | C25 | H33 | 82.0° | 65.0° |
| C23 | C24 | C25 | H34 | 36.4° | 55.0° |
| C23 | C24 | N5 | C20 | 74.3° | 85.0° |
| O11 | C23 | H28 | H29 | 114.2° | 120.0° |
| O11 | C23 | C24 | N5 | 54.6° | 65.0° |
| O11 | C23 | C24 | C25 | 174.6° | 55.0° |
| O11 | C23 | C24 | H32 | 66.6° | 175.0° |
| H28 | C23 | C24 | N5 | 176.3° | 175.0° |
| H28 | C23 | O11 | H31 | 158.7° | 60.0° |
| H28 | C23 | C24 | C25 | 63.7° | 65.0° |
| H28 | C23 | C24 | H32 | 55.1° | 55.0° |
| H29 | C23 | C24 | N5 | 67.2° | 55.0° |
| H29 | C23 | O11 | H31 | 84.8° | 60.0° |
| H29 | C23 | C24 | C25 | 52.9° | 175.0° |
| H29 | C23 | C24 | H32 | 171.6° | 65.0° |
| C24 | N5 | H30 | C20 | 180.0° | 179.9° |
| N5 | C24 | C25 | H32 | 120.6° | 120.0° |
| N5 | C24 | C25 | C27 | 82.2° | 65.0° |
| N5 | C24 | C25 | H33 | 38.6° | 55.0° |
| N5 | C24 | C25 | H34 | 157.0° | 175.0° |
| H30 | N5 | C24 | C25 | 13.6° | 25.0° |
| H30 | N5 | C24 | H32 | 133.6° | 145.0° |
| C24 | C25 | C27 | H33 | 120.8° | 120.0° |
| C24 | C25 | C27 | H34 | 120.8° | 120.0° |
| C24 | C25 | H33 | H34 | 117.5° | 120.0° |
| C24 | C25 | C27 | C26 | 167.0° | 180.0° |
| C24 | C25 | C27 | H35 | 47.4° | 60.0° |
| C24 | C25 | C27 | H36 | 73.5° | 60.0° |
| C25 | C24 | N5 | C20 | 166.4° | 154.9° |
| H32 | C24 | C25 | C27 | 38.4° | 55.0° |
| H32 | C24 | C25 | H33 | 159.2° | 175.0° |
| H32 | C24 | C25 | H34 | 82.4° | 65.0° |
| H32 | C24 | N5 | C20 | 46.4° | 34.9° |
| C27 | C25 | H33 | H34 | 117.5° | 120.0° |
| C25 | C27 | C26 | O12 | 57.7° | 0.1° |
| C25 | C27 | C26 | H35 | 119.6° | 120.1° |
| C25 | C27 | C26 | H36 | 119.6° | 120.0° |
| C25 | C27 | C26 | N6 | 121.4° | 180.0° |
| C25 | C27 | H35 | H36 | 121.3° | 120.0° |
| H33 | C25 | C27 | C26 | 72.2° | 59.9° |
| H33 | C25 | C27 | H35 | 168.2° | 180.0° |
| H33 | C25 | C27 | H36 | 47.3° | 60.0° |
| H34 | C25 | C27 | C26 | 46.2° | 60.1° |
| H34 | C25 | C27 | H35 | 73.3° | 60.0° |
| H34 | C25 | C27 | H36 | 165.8° | 179.9° |
| O12 | C26 | C27 | N6 | 179.1° | 180.0° |
| O12 | C26 | C27 | H35 | 177.2° | 120.0° |
| O12 | C26 | C27 | H36 | 61.9° | 120.0° |
| O12 | C26 | N6 | H37 | 0.0° | 180.0° |
| O12 | C26 | N6 | H38 | 180.0° | 0.0° |
| C26 | C27 | H35 | H36 | 121.2° | 120.0° |
| C27 | C26 | N6 | H37 | 179.0° | 0.0° |
| C27 | C26 | N6 | H38 | 0.9° | 180.0° |
| N6 | C26 | C27 | H35 | 1.8° | 59.9° |
| N6 | C26 | C27 | H36 | 119.0° | 60.0° |
| C26 | N6 | H37 | H38 | 180.0° | 180.0° |
