PRD_000231
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| 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 | 1.46Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| 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 | 1.26Å | |
| C6 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | O5 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | O6 | doub | 1.21Å | 1.26Å | |
| C11 | O7 | sing | 1.34Å | 1.24Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.56Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | O8 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | C23 | sing | 1.51Å | 1.53Å | |
| C17 | C27 | sing | 1.51Å | 1.48Å | |
| O9 | C17 | doub | 1.21Å | 1.40Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H28 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H29 | sing | 1.08Å | 1.08Å | |
| C22 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| O10 | H33 | sing | 0.97Å | 0.95Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| O11 | C29 | doub | 1.21Å | 1.24Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.51Å | |
| C27 | N4 | sing | 1.46Å | 1.45Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | O10 | sing | 1.34Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C13 | N4 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.2° | 120.0° |
| O1 | C1 | N1 | 121.8° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C2 | C1 | N1 | 118.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | N1 | H4 | 120.6° | 120.0° |
| N1 | C3 | C4 | 113.4° | 109.5° |
| N1 | C3 | C5 | 112.0° | 109.5° |
| N1 | C3 | H5 | 108.1° | 109.5° |
| C3 | N1 | C1 | 118.7° | 120.0° |
| H4 | N1 | C1 | 120.7° | 120.0° |
| C4 | C3 | C5 | 108.4° | 109.5° |
| C4 | C3 | H5 | 107.4° | 109.4° |
| C3 | C4 | O2 | 120.7° | 120.0° |
| C3 | C4 | N2 | 115.5° | 120.0° |
| C5 | C3 | H5 | 107.3° | 109.4° |
| C3 | C5 | C6 | 113.1° | 109.5° |
| C3 | C5 | H6 | 108.6° | 109.5° |
| C3 | C5 | H7 | 108.5° | 109.5° |
| O2 | C4 | N2 | 123.8° | 120.0° |
| C6 | C5 | H6 | 108.5° | 109.4° |
| C6 | C5 | H7 | 108.6° | 109.5° |
| C5 | C6 | O3 | 120.8° | 120.0° |
| C5 | C6 | O4 | 116.2° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| O3 | C6 | O4 | 123.0° | 120.0° |
| C6 | O4 | H8 | 109.5° | 117.0° |
| C7 | N2 | H9 | 118.6° | 120.0° |
| N2 | C7 | C8 | 110.1° | 109.4° |
| N2 | C7 | C9 | 110.3° | 109.5° |
| N2 | C7 | H10 | 109.5° | 109.4° |
| C7 | N2 | C4 | 122.8° | 120.0° |
| H9 | N2 | C4 | 118.6° | 120.0° |
| C8 | C7 | C9 | 109.2° | 109.5° |
| C8 | C7 | H10 | 108.7° | 109.4° |
| C7 | C8 | O5 | 118.8° | 120.0° |
| C7 | C8 | N3 | 117.6° | 120.0° |
| C9 | C7 | H10 | 108.9° | 109.5° |
| C7 | C9 | C10 | 111.1° | 109.5° |
| C7 | C9 | H11 | 109.1° | 109.5° |
| C7 | C9 | H12 | 109.1° | 109.5° |
| O5 | C8 | N3 | 123.6° | 120.0° |
| C10 | C9 | H11 | 109.1° | 109.4° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.4° | 109.4° |
| C9 | C10 | H13 | 109.0° | 109.5° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.4° |
| C11 | C10 | H14 | 109.0° | 109.5° |
| C10 | C11 | O6 | 118.6° | 120.0° |
| C10 | C11 | O7 | 117.6° | 120.0° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| O6 | C11 | O7 | 123.7° | 120.0° |
| C11 | O7 | H15 | 109.5° | 117.0° |
| C12 | N3 | H16 | 119.4° | 120.0° |
| N3 | C12 | C13 | 116.8° | 109.5° |
| N3 | C12 | C14 | 111.3° | 109.5° |
| N3 | C12 | H17 | 107.1° | 109.5° |
| C12 | N3 | C8 | 121.2° | 120.0° |
| H16 | N3 | C8 | 119.4° | 120.0° |
| C13 | C12 | C14 | 108.7° | 109.5° |
| C13 | C12 | H17 | 106.2° | 109.4° |
| C12 | C13 | O8 | 120.1° | 120.0° |
| C12 | C13 | N4 | 118.1° | 120.0° |
| C14 | C12 | H17 | 106.1° | 109.5° |
| C12 | C14 | C15 | 109.6° | 109.4° |
| C12 | C14 | C16 | 111.1° | 109.4° |
| C12 | C14 | H18 | 108.4° | 109.5° |
| O8 | C13 | N4 | 121.8° | 120.0° |
| C15 | C14 | C16 | 110.0° | 109.5° |
| C15 | C14 | H18 | 108.9° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.4° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C16 | C14 | H18 | 108.8° | 109.5° |
| C14 | C16 | H22 | 109.5° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.4° |
| C14 | C16 | H24 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| H19 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H22 | C16 | H24 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.4° | 109.5° |
| H25 | N4 | C27 | 120.0° | 120.0° |
| H25 | N4 | C13 | 120.0° | 120.0° |
| C23 | C17 | C27 | 106.4° | 120.0° |
| C23 | C17 | O9 | 109.7° | 120.0° |
| C17 | C23 | H31 | 109.3° | 109.5° |
| C17 | C23 | H32 | 109.3° | 109.5° |
| C17 | C23 | C24 | 110.1° | 109.5° |
| C27 | C17 | O9 | 106.2° | 120.0° |
| C17 | C27 | N4 | 110.5° | 109.4° |
| C17 | C27 | H38 | 108.3° | 109.5° |
| C17 | C27 | C28 | 108.5° | 109.4° |
| H26 | C18 | C19 | 119.6° | 120.0° |
| H26 | C18 | C26 | 119.6° | 120.0° |
| C18 | C19 | H27 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | C26 | 120.9° | 119.9° |
| H27 | C19 | C20 | 120.1° | 120.0° |
| C19 | C20 | H28 | 120.1° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| H28 | C20 | C21 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C20 | C21 | H29 | 120.1° | 120.0° |
| C22 | C21 | H29 | 120.0° | 120.0° |
| C21 | C22 | C26 | 120.9° | 120.0° |
| C21 | C22 | H30 | 119.5° | 120.0° |
| C26 | C22 | H30 | 119.5° | 120.0° |
| C22 | C26 | C18 | 118.7° | 120.0° |
| C22 | C26 | C25 | 120.9° | 120.0° |
| H31 | C23 | H32 | 109.5° | 109.4° |
| H31 | C23 | C24 | 109.3° | 109.5° |
| H32 | C23 | C24 | 109.3° | 109.4° |
| H33 | O10 | C29 | 109.5° | 117.0° |
| C23 | C24 | C25 | 111.4° | 109.5° |
| C23 | C24 | H34 | 109.0° | 109.5° |
| C23 | C24 | H35 | 109.0° | 109.4° |
| C25 | C24 | H34 | 109.0° | 109.5° |
| C25 | C24 | H35 | 109.0° | 109.5° |
| C24 | C25 | H36 | 108.2° | 109.5° |
| C24 | C25 | H37 | 108.2° | 109.4° |
| C24 | C25 | C26 | 114.5° | 109.5° |
| H34 | C24 | H35 | 109.5° | 109.4° |
| O11 | C29 | C28 | 119.4° | 120.0° |
| O11 | C29 | O10 | 122.7° | 120.0° |
| H36 | C25 | H37 | 109.4° | 109.5° |
| H36 | C25 | C26 | 108.2° | 109.5° |
| H37 | C25 | C26 | 108.2° | 109.5° |
| C18 | C26 | C25 | 120.4° | 119.9° |
| N4 | C27 | H38 | 108.7° | 109.5° |
| N4 | C27 | C28 | 113.0° | 109.5° |
| C27 | N4 | C13 | 120.0° | 120.0° |
| H38 | C27 | C28 | 107.7° | 109.5° |
| C27 | C28 | C29 | 113.0° | 109.5° |
| C27 | C28 | H39 | 108.6° | 109.5° |
| C27 | C28 | H40 | 108.6° | 109.5° |
| C29 | C28 | H39 | 108.6° | 109.4° |
| C29 | C28 | H40 | 108.6° | 109.5° |
| C28 | C29 | O10 | 117.9° | 120.0° |
| H39 | C28 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.7° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 1.8° | 5.1° |
| O1 | C1 | N1 | H4 | 178.2° | 175.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | N1 | C3 | 179.6° | 174.7° |
| C2 | C1 | N1 | H4 | 0.5° | 5.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 178.7° | 179.8° |
| H2 | C2 | C1 | N1 | 58.7° | 59.7° |
| H3 | C2 | C1 | N1 | 61.3° | 60.2° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 125.0° | 120.0° |
| N1 | C3 | C4 | H5 | 119.4° | 120.0° |
| N1 | C3 | C5 | H5 | 118.5° | 120.0° |
| N1 | C3 | C4 | O2 | 41.8° | 0.0° |
| N1 | C3 | C5 | C6 | 59.8° | 65.7° |
| N1 | C3 | C5 | H6 | 60.8° | 54.2° |
| N1 | C3 | C5 | H7 | 179.6° | 174.2° |
| N1 | C3 | C4 | N2 | 137.1° | 180.0° |
| H4 | N1 | C3 | C4 | 100.7° | 96.8° |
| H4 | N1 | C3 | C5 | 22.4° | 23.2° |
| H4 | N1 | C3 | H5 | 140.4° | 143.2° |
| C4 | C3 | C5 | H5 | 115.7° | 119.9° |
| C3 | C4 | O2 | N2 | 178.8° | 180.0° |
| C4 | C3 | C5 | C6 | 174.3° | 174.2° |
| C4 | C3 | C5 | H6 | 65.1° | 65.9° |
| C4 | C3 | C5 | H7 | 53.8° | 54.2° |
| C3 | C4 | N2 | C7 | 179.4° | 180.0° |
| C3 | C4 | N2 | H9 | 0.6° | 0.0° |
| C4 | C3 | N1 | C1 | 79.3° | 83.1° |
| C5 | C3 | C4 | O2 | 83.2° | 120.0° |
| C3 | C5 | C6 | H6 | 120.6° | 120.0° |
| C3 | C5 | C6 | H7 | 120.5° | 120.0° |
| C3 | C5 | H6 | H7 | 118.3° | 120.0° |
| C3 | C5 | C6 | O3 | 39.4° | 5.8° |
| C3 | C5 | C6 | O4 | 141.3° | 174.2° |
| C5 | C3 | N1 | C1 | 157.7° | 156.8° |
| C5 | C3 | C4 | N2 | 97.9° | 60.0° |
| H5 | C3 | C4 | O2 | 161.1° | 120.0° |
| H5 | C3 | C5 | C6 | 58.7° | 54.3° |
| H5 | C3 | C5 | H6 | 179.2° | 174.2° |
| H5 | C3 | C5 | H7 | 61.9° | 65.8° |
| H5 | C3 | N1 | C1 | 39.7° | 36.9° |
| H5 | C3 | C4 | N2 | 17.8° | 60.0° |
| O2 | C4 | N2 | C7 | 1.7° | 0.0° |
| O2 | C4 | N2 | H9 | 178.3° | 180.0° |
| C6 | C5 | H6 | H7 | 118.3° | 120.0° |
| C5 | C6 | O3 | O4 | 179.2° | 180.0° |
| C5 | C6 | O4 | H8 | 179.2° | 180.0° |
| H6 | C5 | C6 | O3 | 160.0° | 125.8° |
| H6 | C5 | C6 | O4 | 20.7° | 54.2° |
| H7 | C5 | C6 | O3 | 81.1° | 114.2° |
| H7 | C5 | C6 | O4 | 98.2° | 65.8° |
| O3 | C6 | O4 | H8 | 0.0° | 0.0° |
| C7 | N2 | H9 | C4 | 180.0° | 180.0° |
| N2 | C7 | C8 | C9 | 121.3° | 120.0° |
| N2 | C7 | C8 | H10 | 120.0° | 119.9° |
| N2 | C7 | C9 | H10 | 120.2° | 120.0° |
| N2 | C7 | C8 | O5 | 12.5° | 0.1° |
| N2 | C7 | C9 | C10 | 66.8° | 65.0° |
| N2 | C7 | C9 | H11 | 53.5° | 55.0° |
| N2 | C7 | C9 | H12 | 173.0° | 175.0° |
| N2 | C7 | C8 | N3 | 165.9° | 180.0° |
| H9 | N2 | C7 | C8 | 43.4° | 25.0° |
| H9 | N2 | C7 | C9 | 77.2° | 95.0° |
| H9 | N2 | C7 | H10 | 163.0° | 144.9° |
| C8 | C7 | C9 | H10 | 118.6° | 120.0° |
| C7 | C8 | O5 | N3 | 178.4° | 179.9° |
| C8 | C7 | C9 | C10 | 172.1° | 175.0° |
| C8 | C7 | C9 | H11 | 67.7° | 65.0° |
| C8 | C7 | C9 | H12 | 51.9° | 55.0° |
| C7 | C8 | N3 | C12 | 179.8° | 180.0° |
| C7 | C8 | N3 | H16 | 0.2° | 0.1° |
| C8 | C7 | N2 | C4 | 136.6° | 155.0° |
| C9 | C7 | C8 | O5 | 108.7° | 120.0° |
| C7 | C9 | C10 | H11 | 120.2° | 120.0° |
| C7 | C9 | C10 | H12 | 120.3° | 120.0° |
| C7 | C9 | H11 | H12 | 119.3° | 120.0° |
| C7 | C9 | C10 | C11 | 174.4° | 180.0° |
| C7 | C9 | C10 | H13 | 54.2° | 60.0° |
| C7 | C9 | C10 | H14 | 65.3° | 60.0° |
| C9 | C7 | N2 | C4 | 102.8° | 85.0° |
| C9 | C7 | C8 | N3 | 72.8° | 59.9° |
| H10 | C7 | C8 | O5 | 132.5° | 120.0° |
| H10 | C7 | C9 | C10 | 53.5° | 55.0° |
| H10 | C7 | C9 | H11 | 173.7° | 175.0° |
| H10 | C7 | C9 | H12 | 66.8° | 65.0° |
| H10 | C7 | N2 | C4 | 17.0° | 35.0° |
| H10 | C7 | C8 | N3 | 45.9° | 60.1° |
| O5 | C8 | N3 | C12 | 1.8° | 0.1° |
| O5 | C8 | N3 | H16 | 178.2° | 180.0° |
| C10 | C9 | H11 | H12 | 119.2° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | H13 | H14 | 119.1° | 120.0° |
| C9 | C10 | C11 | O6 | 56.6° | 0.0° |
| C9 | C10 | C11 | O7 | 124.7° | 180.0° |
| H11 | C9 | C10 | C11 | 65.3° | 60.0° |
| H11 | C9 | C10 | H13 | 174.4° | 180.0° |
| H11 | C9 | C10 | H14 | 55.0° | 60.0° |
| H12 | C9 | C10 | C11 | 54.2° | 60.0° |
| H12 | C9 | C10 | H13 | 66.1° | 59.9° |
| H12 | C9 | C10 | H14 | 174.5° | 180.0° |
| C11 | C10 | H13 | H14 | 119.1° | 120.0° |
| C10 | C11 | O6 | O7 | 178.6° | 179.9° |
| C10 | C11 | O7 | H15 | 178.6° | 180.0° |
| H13 | C10 | C11 | O6 | 63.7° | 119.9° |
| H13 | C10 | C11 | O7 | 115.0° | 60.0° |
| H14 | C10 | C11 | O6 | 176.9° | 120.0° |
| H14 | C10 | C11 | O7 | 4.4° | 60.1° |
| O6 | C11 | O7 | H15 | 0.0° | 0.1° |
| C12 | N3 | H16 | C8 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 126.9° | 120.0° |
| N3 | C12 | C13 | H17 | 119.3° | 120.0° |
| N3 | C12 | C14 | H17 | 116.2° | 120.0° |
| N3 | C12 | C13 | O8 | 25.0° | 7.7° |
| N3 | C12 | C14 | C15 | 75.6° | 66.7° |
| N3 | C12 | C14 | C16 | 46.1° | 53.3° |
| N3 | C12 | C14 | H18 | 165.6° | 173.3° |
| N3 | C12 | C13 | N4 | 153.9° | 172.4° |
| H16 | N3 | C12 | C13 | 71.5° | 25.0° |
| H16 | N3 | C12 | C14 | 54.1° | 95.0° |
| H16 | N3 | C12 | H17 | 169.6° | 145.0° |
| C13 | C12 | C14 | H17 | 113.9° | 119.9° |
| C12 | C13 | O8 | N4 | 178.9° | 179.9° |
| C13 | C12 | C14 | C15 | 154.4° | 173.3° |
| C13 | C12 | C14 | C16 | 83.8° | 66.7° |
| C13 | C12 | C14 | H18 | 35.7° | 53.3° |
| C12 | C13 | N4 | H25 | 2.4° | 3.0° |
| C12 | C13 | N4 | C27 | 177.6° | 176.9° |
| C13 | C12 | N3 | C8 | 108.5° | 155.0° |
| C14 | C12 | C13 | O8 | 102.0° | 112.4° |
| C12 | C14 | C15 | C16 | 122.4° | 120.0° |
| C12 | C14 | C15 | H18 | 118.4° | 120.0° |
| C12 | C14 | C16 | H18 | 119.3° | 120.0° |
| C12 | C14 | C15 | H19 | 180.0° | 66.2° |
| C12 | C14 | C15 | H20 | 60.0° | 173.9° |
| C12 | C14 | C15 | H21 | 60.0° | 53.9° |
| C12 | C14 | C16 | H22 | 180.0° | 60.0° |
| C12 | C14 | C16 | H23 | 60.0° | 180.0° |
| C12 | C14 | C16 | H24 | 60.0° | 60.0° |
| C14 | C12 | C13 | N4 | 79.1° | 67.6° |
| C14 | C12 | N3 | C8 | 125.9° | 85.0° |
| H17 | C12 | C13 | O8 | 144.3° | 127.7° |
| H17 | C12 | C14 | C15 | 40.5° | 53.3° |
| H17 | C12 | C14 | C16 | 162.3° | 173.3° |
| H17 | C12 | C14 | H18 | 78.2° | 66.7° |
| H17 | C12 | C13 | N4 | 34.6° | 52.4° |
| H17 | C12 | N3 | C8 | 10.4° | 35.1° |
| O8 | C13 | N4 | H25 | 176.5° | 176.9° |
| O8 | C13 | N4 | C27 | 3.5° | 3.2° |
| C15 | C14 | C16 | H18 | 119.2° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 119.9° |
| C14 | C15 | H19 | H21 | 120.0° | 120.1° |
| C14 | C15 | H20 | H21 | 120.0° | 120.1° |
| C15 | C14 | C16 | H22 | 58.5° | 180.0° |
| C15 | C14 | C16 | H23 | 61.5° | 60.0° |
| C15 | C14 | C16 | H24 | 178.5° | 59.9° |
| C16 | C14 | C15 | H19 | 57.6° | 53.8° |
| C16 | C14 | C15 | H20 | 177.6° | 66.1° |
| C16 | C14 | C15 | H21 | 62.4° | 173.8° |
| C14 | C16 | H22 | H23 | 120.0° | 120.0° |
| C14 | C16 | H22 | H24 | 120.0° | 120.0° |
| C14 | C16 | H23 | H24 | 120.0° | 119.9° |
| H18 | C14 | C15 | H19 | 61.6° | 173.8° |
| H18 | C14 | C15 | H20 | 58.4° | 53.9° |
| H18 | C14 | C15 | H21 | 178.4° | 66.1° |
| H18 | C14 | C16 | H22 | 60.8° | 60.0° |
| H18 | C14 | C16 | H23 | 179.2° | 60.0° |
| H18 | C14 | C16 | H24 | 59.3° | 180.0° |
| H19 | C15 | H20 | H21 | 120.0° | 120.0° |
| H22 | C16 | H23 | H24 | 120.0° | 120.0° |
| H25 | N4 | C27 | C17 | 72.3° | 42.9° |
| H25 | N4 | C27 | C13 | 180.0° | 179.9° |
| H25 | N4 | C27 | H38 | 169.0° | 162.8° |
| H25 | N4 | C27 | C28 | 49.5° | 77.1° |
| C23 | C17 | C27 | O9 | 116.8° | 180.0° |
| C17 | C23 | H31 | H32 | 119.7° | 120.0° |
| C17 | C23 | H31 | C24 | 120.6° | 120.0° |
| C17 | C23 | H32 | C24 | 120.6° | 120.1° |
| C17 | C23 | C24 | C25 | 177.2° | 180.0° |
| C17 | C23 | C24 | H34 | 62.5° | 60.0° |
| C17 | C23 | C24 | H35 | 57.0° | 60.0° |
| C23 | C17 | C27 | N4 | 75.1° | 165.0° |
| C23 | C17 | C27 | H38 | 43.8° | 45.0° |
| C23 | C17 | C27 | C28 | 160.5° | 75.0° |
| C27 | C17 | C23 | H31 | 71.0° | 60.0° |
| C27 | C17 | C23 | H32 | 48.8° | 60.0° |
| C27 | C17 | C23 | C24 | 168.9° | 180.0° |
| C17 | C27 | N4 | H38 | 118.7° | 120.0° |
| C17 | C27 | N4 | C28 | 121.8° | 120.0° |
| C17 | C27 | H38 | C28 | 117.2° | 120.0° |
| C17 | C27 | C28 | C29 | 153.3° | 174.8° |
| C17 | C27 | C28 | H39 | 86.1° | 65.2° |
| C17 | C27 | C28 | H40 | 32.8° | 54.8° |
| C17 | C27 | N4 | C13 | 107.7° | 137.2° |
| O9 | C17 | C23 | H31 | 174.6° | 120.0° |
| O9 | C17 | C23 | H32 | 65.6° | 120.0° |
| O9 | C17 | C23 | C24 | 54.5° | 0.0° |
| O9 | C17 | C27 | N4 | 168.1° | 15.0° |
| O9 | C17 | C27 | H38 | 73.0° | 135.0° |
| O9 | C17 | C27 | C28 | 43.7° | 105.0° |
| H26 | C18 | C19 | C26 | 180.0° | 179.7° |
| H26 | C18 | C19 | H27 | 0.1° | 0.0° |
| H26 | C18 | C19 | C20 | 179.9° | 180.0° |
| H26 | C18 | C26 | C22 | 179.7° | 179.7° |
| H26 | C18 | C26 | C25 | 1.3° | 0.3° |
| C18 | C19 | H27 | C20 | 180.0° | 180.0° |
| C18 | C19 | C20 | H28 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C26 | C22 | 0.3° | 0.5° |
| C19 | C18 | C26 | C25 | 178.7° | 180.0° |
| H27 | C19 | C20 | H28 | 0.1° | 0.0° |
| H27 | C19 | C20 | C21 | 179.9° | 180.0° |
| H27 | C19 | C18 | C26 | 179.9° | 179.7° |
| C19 | C20 | H28 | C21 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H29 | 179.8° | 179.9° |
| C20 | C19 | C18 | C26 | 0.1° | 0.3° |
| H28 | C20 | C21 | C22 | 179.9° | 180.0° |
| H28 | C20 | C21 | H29 | 0.1° | 0.0° |
| C20 | C21 | C22 | H29 | 180.0° | 180.0° |
| C20 | C21 | C22 | C26 | 0.1° | 0.2° |
| C20 | C21 | C22 | H30 | 180.0° | 179.9° |
| C21 | C22 | C26 | H30 | 180.0° | 179.9° |
| C21 | C22 | C26 | C18 | 0.3° | 0.5° |
| C21 | C22 | C26 | C25 | 178.7° | 179.9° |
| H29 | C21 | C22 | C26 | 179.9° | 179.8° |
| H29 | C21 | C22 | H30 | 0.0° | 0.1° |
| C22 | C26 | C25 | C24 | 25.4° | 90.0° |
| C22 | C26 | C25 | H36 | 146.2° | 30.0° |
| C22 | C26 | C25 | H37 | 95.3° | 150.0° |
| C22 | C26 | C18 | C25 | 179.0° | 179.5° |
| H30 | C22 | C26 | C18 | 179.8° | 179.6° |
| H30 | C22 | C26 | C25 | 1.2° | 0.2° |
| H31 | C23 | H32 | C24 | 119.7° | 119.9° |
| H31 | C23 | C24 | C25 | 57.1° | 60.0° |
| H31 | C23 | C24 | H34 | 177.4° | NaN° |
| H31 | C23 | C24 | H35 | 63.2° | 60.1° |
| H32 | C23 | C24 | C25 | 62.6° | 59.9° |
| H32 | C23 | C24 | H34 | 57.7° | 60.1° |
| H32 | C23 | C24 | H35 | 177.1° | 180.0° |
| H33 | O10 | C29 | O11 | 0.0° | 0.1° |
| H33 | O10 | C29 | C28 | 179.5° | 180.0° |
| C23 | C24 | C25 | H34 | 120.3° | 120.0° |
| C23 | C24 | C25 | H35 | 120.3° | 120.0° |
| C23 | C24 | H34 | H35 | 119.1° | 119.9° |
| C23 | C24 | C25 | H36 | 50.5° | 60.0° |
| C23 | C24 | C25 | H37 | 68.0° | 60.0° |
| C23 | C24 | C25 | C26 | 171.3° | 180.0° |
| C25 | C24 | H34 | H35 | 119.1° | 120.0° |
| C24 | C25 | H36 | H37 | 117.7° | 120.0° |
| C24 | C25 | H36 | C26 | 124.6° | 120.0° |
| C24 | C25 | H37 | C26 | 124.6° | 120.0° |
| C24 | C25 | C26 | C18 | 153.6° | 90.5° |
| H34 | C24 | C25 | H36 | 170.8° | 180.0° |
| H34 | C24 | C25 | H37 | 52.3° | 60.0° |
| H34 | C24 | C25 | C26 | 68.4° | 60.0° |
| H35 | C24 | C25 | H36 | 69.8° | 60.0° |
| H35 | C24 | C25 | H37 | 171.7° | 180.0° |
| H35 | C24 | C25 | C26 | 51.0° | 60.0° |
| O11 | C29 | C28 | C27 | 33.0° | 0.4° |
| O11 | C29 | C28 | O10 | 179.6° | 179.9° |
| O11 | C29 | C28 | H39 | 153.6° | 120.4° |
| O11 | C29 | C28 | H40 | 87.5° | 119.7° |
| H36 | C25 | H37 | C26 | 117.7° | 120.0° |
| H36 | C25 | C26 | C18 | 32.8° | 149.5° |
| H37 | C25 | C26 | C18 | 85.7° | 29.4° |
| N4 | C27 | H38 | C28 | 122.7° | 120.1° |
| N4 | C27 | C28 | C29 | 83.8° | 65.2° |
| N4 | C27 | C28 | H39 | 36.8° | 54.7° |
| N4 | C27 | C28 | H40 | 155.7° | 174.7° |
| H38 | C27 | C28 | C29 | 36.3° | 54.8° |
| H38 | C27 | C28 | H39 | 156.8° | 174.8° |
| H38 | C27 | C28 | H40 | 84.2° | 65.2° |
| H38 | C27 | N4 | C13 | 11.0° | 17.2° |
| C27 | C28 | C29 | H39 | 120.5° | 120.0° |
| C27 | C28 | C29 | H40 | 120.5° | 120.1° |
| C27 | C28 | H39 | H40 | 118.4° | 120.1° |
| C27 | C28 | C29 | O10 | 147.4° | 179.5° |
| C28 | C27 | N4 | C13 | 130.5° | 102.8° |
| C29 | C28 | H39 | H40 | 118.4° | 120.0° |
| H39 | C28 | C29 | O10 | 26.9° | 59.5° |
| H40 | C28 | C29 | O10 | 92.1° | 60.4° |
