PRD_000259
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.58Å | |
| 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 | 1.43Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.58Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.45Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | C14 | sing | 1.46Å | 1.49Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.22Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | O4 | doub | 1.21Å | 1.25Å | |
| C18 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H20 | sing | 0.97Å | 0.95Å | |
| N4 | C19 | sing | 1.47Å | 1.46Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | O6 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | N5 | sing | 1.34Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| N5 | C24 | doub | 1.30Å | 1.32Å | Aromatic |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| C23 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | N6 | sing | 1.35Å | 1.32Å | Aromatic |
| C24 | H27 | sing | 1.08Å | 1.08Å | |
| N6 | H28 | sing | 0.97Å | 1.00Å | |
| C25 | O7 | sing | 1.43Å | 1.44Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | N7 | sing | 1.47Å | 1.46Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| O7 | H32 | sing | 0.97Å | 0.95Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | O9 | doub | 1.21Å | 1.25Å | |
| C28 | O8 | sing | 1.34Å | 1.25Å | |
| O8 | H36 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.24Å | |
| C20 | N7 | sing | 1.35Å | 1.33Å | |
| C4 | N3 | sing | 1.35Å | 1.36Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 111.9° | 120.0° |
| O1 | C1 | N1 | 138.5° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C2 | C1 | N1 | 104.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | N1 | H4 | 102.9° | 120.0° |
| N1 | C3 | C4 | 107.1° | 109.5° |
| N1 | C3 | C5 | 115.0° | 109.5° |
| N1 | C3 | H5 | 109.9° | 109.5° |
| C3 | N1 | C1 | 154.3° | 120.0° |
| H4 | N1 | C1 | 102.9° | 120.0° |
| C4 | C3 | C5 | 108.3° | 109.5° |
| C4 | C3 | H5 | 108.0° | 109.5° |
| C3 | C4 | O2 | 120.6° | 120.0° |
| C3 | C4 | N3 | 118.9° | 120.0° |
| C5 | C3 | H5 | 108.3° | 109.5° |
| C3 | C5 | C6 | 109.5° | 109.4° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| O2 | C4 | N3 | 120.5° | 120.1° |
| C6 | C5 | H6 | 109.5° | 109.5° |
| C6 | C5 | H7 | 109.5° | 109.5° |
| C5 | C6 | C7 | 124.7° | 126.5° |
| C5 | C6 | C8 | 128.6° | 126.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | C8 | 106.6° | 107.0° |
| C6 | C7 | N2 | 109.6° | 109.9° |
| C6 | C7 | H8 | 125.2° | 125.0° |
| C6 | C8 | C9 | 106.4° | 106.0° |
| C6 | C8 | C10 | 137.1° | 134.0° |
| N2 | C7 | H8 | 125.2° | 125.0° |
| C7 | N2 | C9 | 109.5° | 109.9° |
| C7 | N2 | H9 | 125.3° | 125.0° |
| C9 | C8 | C10 | 116.5° | 119.9° |
| C8 | C9 | N2 | 107.9° | 107.2° |
| C8 | C9 | C11 | 123.2° | 119.3° |
| C8 | C10 | C12 | 120.1° | 119.7° |
| C8 | C10 | H10 | 120.0° | 120.1° |
| C9 | N2 | H9 | 125.2° | 125.1° |
| N2 | C9 | C11 | 128.9° | 133.5° |
| C9 | C11 | C13 | 117.8° | 119.8° |
| C9 | C11 | H11 | 121.1° | 120.1° |
| C12 | C10 | H10 | 119.9° | 120.2° |
| C10 | C12 | C13 | 121.6° | 120.5° |
| C10 | C12 | H12 | 119.2° | 119.7° |
| C13 | C11 | H11 | 121.1° | 120.1° |
| C11 | C13 | C12 | 120.8° | 120.7° |
| C11 | C13 | H13 | 119.6° | 119.7° |
| C13 | C12 | H12 | 119.2° | 119.8° |
| C12 | C13 | H13 | 119.6° | 119.7° |
| C14 | N3 | H14 | 118.3° | 120.0° |
| N3 | C14 | C15 | 107.0° | 109.5° |
| N3 | C14 | C16 | 110.3° | 109.5° |
| N3 | C14 | H15 | 110.6° | 109.5° |
| C14 | N3 | C4 | 123.4° | 120.0° |
| H14 | N3 | C4 | 118.3° | 120.0° |
| C15 | C14 | C16 | 108.8° | 109.5° |
| C15 | C14 | H15 | 110.1° | 109.4° |
| C14 | C15 | O3 | 119.2° | 120.0° |
| C14 | C15 | N4 | 118.4° | 120.0° |
| C16 | C14 | H15 | 109.9° | 109.5° |
| C14 | C16 | C17 | 114.0° | 109.4° |
| C14 | C16 | H16 | 108.3° | 109.5° |
| C14 | C16 | H17 | 108.3° | 109.5° |
| O3 | C15 | N4 | 122.3° | 120.0° |
| C17 | C16 | H16 | 108.3° | 109.4° |
| C17 | C16 | H17 | 108.3° | 109.5° |
| C16 | C17 | C18 | 112.6° | 109.4° |
| C16 | C17 | H18 | 108.7° | 109.4° |
| C16 | C17 | H19 | 108.7° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| C18 | C17 | H18 | 108.7° | 109.5° |
| C18 | C17 | H19 | 108.7° | 109.5° |
| C17 | C18 | O4 | 118.5° | 120.0° |
| C17 | C18 | O5 | 118.3° | 120.0° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| O4 | C18 | O5 | 123.2° | 120.0° |
| C18 | O5 | H20 | 109.5° | 117.0° |
| C19 | N4 | H21 | 120.1° | 120.0° |
| N4 | C19 | C20 | 114.2° | 109.5° |
| N4 | C19 | C21 | 110.7° | 109.5° |
| N4 | C19 | H22 | 107.8° | 109.5° |
| C19 | N4 | C15 | 119.8° | 120.0° |
| H21 | N4 | C15 | 120.1° | 120.1° |
| C20 | C19 | C21 | 110.0° | 109.5° |
| C20 | C19 | H22 | 107.0° | 109.4° |
| C19 | C20 | O6 | 121.0° | 120.0° |
| C19 | C20 | N7 | 115.6° | 120.0° |
| C21 | C19 | H22 | 106.8° | 109.5° |
| C19 | C21 | C22 | 114.1° | 109.5° |
| C19 | C21 | H23 | 108.3° | 109.5° |
| C19 | C21 | H24 | 108.3° | 109.5° |
| O6 | C20 | N7 | 123.4° | 120.0° |
| C22 | C21 | H23 | 108.3° | 109.5° |
| C22 | C21 | H24 | 108.3° | 109.5° |
| C21 | C22 | N5 | 122.8° | 126.0° |
| C21 | C22 | C23 | 131.1° | 126.1° |
| H23 | C21 | H24 | 109.5° | 109.4° |
| N5 | C22 | C23 | 106.1° | 108.0° |
| C22 | N5 | C24 | 109.4° | 109.3° |
| C22 | N5 | H25 | 125.3° | 125.3° |
| C22 | C23 | N6 | 107.2° | 106.8° |
| C22 | C23 | H26 | 126.4° | 126.6° |
| C24 | N5 | H25 | 125.3° | 125.4° |
| N5 | C24 | N6 | 108.4° | 108.7° |
| N5 | C24 | H27 | 125.8° | 125.7° |
| N6 | C23 | H26 | 126.4° | 126.6° |
| C23 | N6 | C24 | 108.9° | 107.2° |
| C23 | N6 | H28 | 125.5° | 126.4° |
| N6 | C24 | H27 | 125.8° | 125.7° |
| C24 | N6 | H28 | 125.5° | 126.4° |
| O7 | C25 | C26 | 110.5° | 109.5° |
| O7 | C25 | H29 | 109.2° | 109.5° |
| O7 | C25 | H30 | 109.2° | 109.4° |
| C25 | O7 | H32 | 109.5° | 114.0° |
| C26 | C25 | H29 | 109.2° | 109.5° |
| C26 | C25 | H30 | 109.2° | 109.5° |
| C25 | C26 | N7 | 112.2° | 109.5° |
| C25 | C26 | C27 | 107.7° | 109.5° |
| C25 | C26 | H33 | 108.4° | 109.5° |
| H29 | C25 | H30 | 109.5° | 109.5° |
| C26 | N7 | H31 | 118.5° | 120.0° |
| N7 | C26 | C27 | 110.9° | 109.5° |
| N7 | C26 | H33 | 109.2° | 109.5° |
| C26 | N7 | C20 | 122.9° | 120.0° |
| H31 | N7 | C20 | 118.6° | 120.0° |
| C27 | C26 | H33 | 108.3° | 109.5° |
| C26 | C27 | C28 | 113.0° | 109.5° |
| C26 | C27 | H34 | 108.6° | 109.5° |
| C26 | C27 | H35 | 108.6° | 109.5° |
| C28 | C27 | H34 | 108.6° | 109.5° |
| C28 | C27 | H35 | 108.6° | 109.4° |
| C27 | C28 | O9 | 118.8° | 120.0° |
| C27 | C28 | O8 | 118.4° | 120.0° |
| H34 | C27 | H35 | 109.5° | 109.5° |
| O9 | C28 | O8 | 122.8° | 120.0° |
| C28 | O8 | H36 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 160.1° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 90.0° |
| O1 | C1 | C2 | H2 | 120.0° | 149.9° |
| O1 | C1 | C2 | H3 | 120.0° | 30.0° |
| O1 | C1 | N1 | C3 | 36.1° | 0.0° |
| O1 | C1 | N1 | H4 | 143.8° | 180.0° |
| 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 | 172.3° | 179.7° |
| C2 | C1 | N1 | H4 | 7.7° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 160.1° | 89.7° |
| H2 | C2 | C1 | N1 | 40.1° | 30.3° |
| H3 | C2 | C1 | N1 | 79.9° | 150.2° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 124.6° | 120.0° |
| N1 | C3 | C4 | H5 | 118.3° | 120.0° |
| N1 | C3 | C5 | H5 | 123.3° | 120.0° |
| N1 | C3 | C4 | O2 | 69.3° | 20.0° |
| N1 | C3 | C5 | C6 | 80.0° | 65.0° |
| N1 | C3 | C5 | H6 | 39.9° | 55.0° |
| N1 | C3 | C5 | H7 | 159.9° | 175.0° |
| N1 | C3 | C4 | N3 | 111.5° | 160.0° |
| H4 | N1 | C3 | C4 | 131.3° | 120.0° |
| H4 | N1 | C3 | C5 | 108.2° | 120.0° |
| H4 | N1 | C3 | H5 | 14.3° | 0.0° |
| C4 | C3 | C5 | H5 | 116.9° | 120.0° |
| C3 | C4 | O2 | N3 | 179.2° | 180.0° |
| C4 | C3 | C5 | C6 | 160.2° | 175.0° |
| C4 | C3 | C5 | H6 | 79.8° | 65.0° |
| C4 | C3 | C5 | H7 | 40.1° | 55.0° |
| C3 | C4 | N3 | C14 | 179.0° | 180.0° |
| C3 | C4 | N3 | H14 | 1.0° | 0.1° |
| C4 | C3 | N1 | C1 | 48.7° | 60.0° |
| C5 | C3 | C4 | O2 | 55.3° | 100.0° |
| C3 | C5 | C6 | H6 | 120.0° | 120.0° |
| C3 | C5 | C6 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C3 | C5 | C6 | C7 | 77.2° | 95.0° |
| C3 | C5 | C6 | C8 | 105.2° | 84.7° |
| C5 | C3 | N1 | C1 | 71.8° | 60.0° |
| C5 | C3 | C4 | N3 | 123.9° | 80.0° |
| H5 | C3 | C4 | O2 | 172.4° | 140.0° |
| H5 | C3 | C5 | C6 | 43.3° | 55.0° |
| H5 | C3 | C5 | H6 | 163.3° | 175.0° |
| H5 | C3 | C5 | H7 | 76.7° | 65.0° |
| H5 | C3 | N1 | C1 | 165.7° | 180.0° |
| H5 | C3 | C4 | N3 | 6.8° | 40.0° |
| O2 | C4 | N3 | C14 | 0.2° | 0.0° |
| O2 | C4 | N3 | H14 | 179.8° | 180.0° |
| C6 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 178.0° | 179.8° |
| C5 | C6 | C7 | N2 | 176.9° | 180.0° |
| C5 | C6 | C7 | H8 | 3.1° | 0.0° |
| C5 | C6 | C8 | C9 | 176.6° | 180.0° |
| C5 | C6 | C8 | C10 | 1.5° | 0.0° |
| H6 | C5 | C6 | C7 | 162.8° | 145.0° |
| H6 | C5 | C6 | C8 | 14.8° | 35.2° |
| H7 | C5 | C6 | C7 | 42.8° | 25.0° |
| H7 | C5 | C6 | C8 | 134.8° | 155.3° |
| C6 | C7 | N2 | H8 | 180.0° | 179.9° |
| C7 | C6 | C8 | C9 | 1.3° | 0.3° |
| C7 | C6 | C8 | C10 | 179.4° | 179.8° |
| C6 | C7 | N2 | C9 | 0.5° | 0.2° |
| C6 | C7 | N2 | H9 | 179.5° | 180.0° |
| C8 | C6 | C7 | N2 | 1.1° | 0.3° |
| C8 | C6 | C7 | H8 | 178.9° | 179.8° |
| C6 | C8 | C9 | C10 | 178.5° | 179.9° |
| C6 | C8 | C9 | N2 | 1.0° | 0.2° |
| C6 | C8 | C9 | C11 | 178.4° | 180.0° |
| C6 | C8 | C10 | C12 | 178.1° | 180.0° |
| C6 | C8 | C10 | H10 | 1.9° | 0.1° |
| C7 | N2 | C9 | C8 | 0.4° | 0.0° |
| C7 | N2 | C9 | H9 | 180.0° | 179.8° |
| C7 | N2 | C9 | C11 | 179.0° | 179.8° |
| H8 | C7 | N2 | C9 | 179.5° | 179.9° |
| H8 | C7 | N2 | H9 | 0.5° | 0.1° |
| C8 | C9 | N2 | C11 | 179.4° | 179.8° |
| C8 | C9 | N2 | H9 | 179.6° | 179.8° |
| C9 | C8 | C10 | C12 | 0.2° | 0.1° |
| C9 | C8 | C10 | H10 | 179.8° | 180.0° |
| C8 | C9 | C11 | C13 | 0.2° | 0.0° |
| C8 | C9 | C11 | H11 | 179.9° | 180.0° |
| C10 | C8 | C9 | N2 | 179.6° | 179.9° |
| C10 | C8 | C9 | C11 | 0.2° | 0.1° |
| C8 | C10 | C12 | H10 | 180.0° | 179.9° |
| C8 | C10 | C12 | C13 | 0.8° | 0.0° |
| C8 | C10 | C12 | H12 | 179.2° | 180.0° |
| N2 | C9 | C11 | C13 | 179.1° | 179.8° |
| N2 | C9 | C11 | H11 | 0.9° | 0.2° |
| H9 | N2 | C9 | C11 | 1.0° | 0.0° |
| C9 | C11 | C13 | H11 | 180.0° | 180.0° |
| C9 | C11 | C13 | C12 | 0.8° | 0.1° |
| C9 | C11 | C13 | H13 | 179.2° | 180.0° |
| C10 | C12 | C13 | C11 | 1.2° | 0.1° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | H13 | 178.8° | 180.0° |
| H10 | C10 | C12 | C13 | 179.2° | 179.9° |
| H10 | C10 | C12 | H12 | 0.8° | 0.1° |
| C11 | C13 | C12 | H13 | 180.0° | 179.9° |
| C11 | C13 | C12 | H12 | 178.8° | 180.0° |
| H11 | C11 | C13 | C12 | 179.2° | 179.9° |
| H11 | C11 | C13 | H13 | 0.8° | 0.0° |
| H12 | C12 | C13 | H13 | 1.2° | 0.0° |
| C14 | N3 | H14 | C4 | 180.0° | 179.9° |
| N3 | C14 | C15 | C16 | 119.2° | 120.0° |
| N3 | C14 | C15 | H15 | 120.3° | 120.0° |
| N3 | C14 | C16 | H15 | 122.2° | 120.0° |
| N3 | C14 | C15 | O3 | 16.8° | 0.0° |
| N3 | C14 | C16 | C17 | 35.3° | 65.0° |
| N3 | C14 | C16 | H16 | 85.3° | 55.0° |
| N3 | C14 | C16 | H17 | 156.0° | 175.0° |
| N3 | C14 | C15 | N4 | 162.5° | 180.0° |
| H14 | N3 | C14 | C15 | 64.1° | 25.0° |
| H14 | N3 | C14 | C16 | 54.1° | 95.0° |
| H14 | N3 | C14 | H15 | 175.9° | 145.0° |
| C15 | C14 | C16 | H15 | 120.7° | 120.0° |
| C14 | C15 | O3 | N4 | 179.3° | 180.0° |
| C15 | C14 | C16 | C17 | 152.4° | 175.0° |
| C15 | C14 | C16 | H16 | 31.8° | 65.0° |
| C15 | C14 | C16 | H17 | 86.9° | 55.0° |
| C14 | C15 | N4 | C19 | 178.9° | 180.0° |
| C14 | C15 | N4 | H21 | 1.1° | 0.0° |
| C15 | C14 | N3 | C4 | 115.9° | 155.0° |
| C16 | C14 | C15 | O3 | 136.0° | 120.0° |
| C14 | C16 | C17 | H16 | 120.7° | 120.0° |
| C14 | C16 | C17 | H17 | 120.7° | 120.0° |
| C14 | C16 | H16 | H17 | 117.9° | 120.0° |
| C14 | C16 | C17 | C18 | 177.6° | 180.0° |
| C14 | C16 | C17 | H18 | 61.9° | 60.0° |
| C14 | C16 | C17 | H19 | 57.2° | 60.0° |
| C16 | C14 | N3 | C4 | 125.9° | 85.0° |
| C16 | C14 | C15 | N4 | 43.3° | 60.0° |
| H15 | C14 | C15 | O3 | 103.4° | 120.0° |
| H15 | C14 | C16 | C17 | 86.9° | 55.0° |
| H15 | C14 | C16 | H16 | 152.5° | 175.0° |
| H15 | C14 | C16 | H17 | 33.8° | 64.9° |
| H15 | C14 | N3 | C4 | 4.1° | 35.0° |
| H15 | C14 | C15 | N4 | 77.3° | 60.0° |
| O3 | C15 | N4 | C19 | 0.4° | 0.0° |
| O3 | C15 | N4 | H21 | 179.6° | 180.0° |
| C17 | C16 | H16 | H17 | 117.9° | 120.0° |
| C16 | C17 | C18 | H18 | 120.5° | 119.9° |
| C16 | C17 | C18 | H19 | 120.4° | 120.0° |
| C16 | C17 | H18 | H19 | 118.6° | 120.0° |
| C16 | C17 | C18 | O4 | 172.7° | 0.0° |
| C16 | C17 | C18 | O5 | 7.4° | 180.0° |
| H16 | C16 | C17 | C18 | 56.9° | 60.0° |
| H16 | C16 | C17 | H18 | 177.4° | 179.9° |
| H16 | C16 | C17 | H19 | 63.5° | 60.1° |
| H17 | C16 | C17 | C18 | 61.7° | 60.0° |
| H17 | C16 | C17 | H18 | 58.8° | 59.9° |
| H17 | C16 | C17 | H19 | 177.9° | 180.0° |
| C18 | C17 | H18 | H19 | 118.6° | 120.1° |
| C17 | C18 | O4 | O5 | 179.9° | 180.0° |
| C17 | C18 | O5 | H20 | 179.9° | 180.0° |
| H18 | C17 | C18 | O4 | 66.8° | 119.9° |
| H18 | C17 | C18 | O5 | 113.1° | 60.0° |
| H19 | C17 | C18 | O4 | 52.2° | 120.0° |
| H19 | C17 | C18 | O5 | 127.9° | 60.0° |
| O4 | C18 | O5 | H20 | 0.0° | 0.1° |
| C19 | N4 | H21 | C15 | 180.0° | 180.0° |
| N4 | C19 | C20 | C21 | 125.2° | 120.0° |
| N4 | C19 | C20 | H22 | 119.1° | 120.0° |
| N4 | C19 | C21 | H22 | 117.1° | 120.0° |
| N4 | C19 | C20 | O6 | 20.0° | 0.0° |
| N4 | C19 | C21 | C22 | 59.6° | 65.0° |
| N4 | C19 | C21 | H23 | 179.7° | 55.0° |
| N4 | C19 | C21 | H24 | 61.1° | 175.0° |
| N4 | C19 | C20 | N7 | 159.4° | 180.0° |
| H21 | N4 | C19 | C20 | 34.7° | 25.0° |
| H21 | N4 | C19 | C21 | 90.1° | 95.0° |
| H21 | N4 | C19 | H22 | 153.4° | 145.0° |
| C20 | C19 | C21 | H22 | 115.8° | 119.9° |
| C19 | C20 | O6 | N7 | 179.4° | 180.0° |
| C20 | C19 | C21 | C22 | 67.5° | 174.9° |
| C20 | C19 | C21 | H23 | 53.2° | 65.0° |
| C20 | C19 | C21 | H24 | 171.8° | 55.0° |
| C19 | C20 | N7 | C26 | 180.0° | 180.0° |
| C19 | C20 | N7 | H31 | 0.0° | 0.0° |
| C20 | C19 | N4 | C15 | 145.3° | 155.0° |
| C21 | C19 | C20 | O6 | 105.2° | 120.0° |
| C19 | C21 | C22 | H23 | 120.7° | 120.0° |
| C19 | C21 | C22 | H24 | 120.7° | 120.0° |
| C19 | C21 | H23 | H24 | 117.8° | 120.0° |
| C19 | C21 | C22 | N5 | 74.7° | 95.0° |
| C19 | C21 | C22 | C23 | 105.2° | 85.3° |
| C21 | C19 | C20 | N7 | 75.4° | 60.0° |
| C21 | C19 | N4 | C15 | 89.9° | 85.0° |
| H22 | C19 | C20 | O6 | 139.2° | 120.0° |
| H22 | C19 | C21 | C22 | 176.7° | 55.0° |
| H22 | C19 | C21 | H23 | 62.6° | 175.1° |
| H22 | C19 | C21 | H24 | 56.0° | 65.0° |
| H22 | C19 | C20 | N7 | 40.3° | 60.0° |
| H22 | C19 | N4 | C15 | 26.6° | 35.0° |
| O6 | C20 | N7 | C26 | 0.5° | 0.0° |
| O6 | C20 | N7 | H31 | 179.4° | 180.0° |
| C22 | C21 | H23 | H24 | 117.9° | 120.0° |
| C21 | C22 | N5 | C23 | 180.0° | 179.7° |
| C21 | C22 | N5 | C24 | 180.0° | 180.0° |
| C21 | C22 | N5 | H25 | 0.1° | 0.1° |
| C21 | C22 | C23 | N6 | 180.0° | 180.0° |
| C21 | C22 | C23 | H26 | 0.0° | 0.0° |
| H23 | C21 | C22 | N5 | 164.6° | 25.0° |
| H23 | C21 | C22 | C23 | 15.4° | 154.7° |
| H24 | C21 | C22 | N5 | 46.0° | 145.0° |
| H24 | C21 | C22 | C23 | 134.1° | 34.7° |
| C22 | N5 | C24 | H25 | 180.0° | 180.0° |
| N5 | C22 | C23 | N6 | 0.0° | 0.3° |
| N5 | C22 | C23 | H26 | 180.0° | 179.7° |
| C22 | N5 | C24 | N6 | 0.1° | 0.1° |
| C22 | N5 | C24 | H27 | 179.9° | 179.9° |
| C23 | C22 | N5 | C24 | 0.1° | 0.3° |
| C23 | C22 | N5 | H25 | 179.9° | 179.8° |
| C22 | C23 | N6 | H26 | 180.0° | 180.0° |
| C22 | C23 | N6 | C24 | 0.0° | 0.2° |
| C22 | C23 | N6 | H28 | 180.0° | 180.0° |
| N5 | C24 | N6 | C23 | 0.0° | 0.0° |
| N5 | C24 | N6 | H27 | 180.0° | 179.9° |
| N5 | C24 | N6 | H28 | 179.9° | 179.8° |
| H25 | N5 | C24 | N6 | 179.9° | 179.9° |
| H25 | N5 | C24 | H27 | 0.1° | 0.0° |
| C23 | N6 | C24 | H28 | 180.0° | 179.8° |
| C23 | N6 | C24 | H27 | 179.9° | 179.9° |
| H26 | C23 | N6 | C24 | 180.0° | 179.8° |
| H26 | C23 | N6 | H28 | 0.0° | 0.0° |
| H27 | C24 | N6 | H28 | 0.1° | 0.1° |
| O7 | C25 | C26 | H29 | 120.1° | 120.0° |
| O7 | C25 | C26 | H30 | 120.1° | 119.9° |
| O7 | C25 | H29 | H30 | 119.5° | 119.9° |
| O7 | C25 | C26 | N7 | 115.4° | 65.0° |
| O7 | C25 | C26 | C27 | 122.2° | 55.0° |
| O7 | C25 | C26 | H33 | 5.3° | 175.0° |
| C26 | C25 | H29 | H30 | 119.6° | 120.0° |
| C25 | C26 | N7 | C27 | 120.4° | 120.0° |
| C25 | C26 | N7 | H33 | 120.3° | 120.0° |
| C25 | C26 | N7 | H31 | 64.6° | 95.0° |
| C26 | C25 | O7 | H32 | 180.0° | 180.0° |
| C25 | C26 | C27 | H33 | 117.0° | 120.0° |
| C25 | C26 | C27 | C28 | 175.7° | 175.0° |
| C25 | C26 | C27 | H34 | 63.8° | 65.0° |
| C25 | C26 | C27 | H35 | 55.2° | 55.0° |
| C25 | C26 | N7 | C20 | 115.4° | 85.0° |
| H29 | C25 | C26 | N7 | 4.7° | 175.0° |
| H29 | C25 | O7 | H32 | 59.8° | 59.9° |
| H29 | C25 | C26 | C27 | 117.6° | 65.0° |
| H29 | C25 | C26 | H33 | 125.4° | 55.0° |
| H30 | C25 | C26 | N7 | 124.4° | 54.9° |
| H30 | C25 | O7 | H32 | 59.9° | 60.1° |
| H30 | C25 | C26 | C27 | 2.1° | 174.9° |
| H30 | C25 | C26 | H33 | 114.8° | 65.0° |
| C26 | N7 | H31 | C20 | 180.0° | 180.0° |
| N7 | C26 | C27 | H33 | 119.8° | 120.0° |
| N7 | C26 | C27 | C28 | 61.2° | 65.0° |
| N7 | C26 | C27 | H34 | 59.3° | 55.0° |
| N7 | C26 | C27 | H35 | 178.3° | 175.0° |
| H31 | N7 | C26 | C27 | 55.9° | 25.0° |
| H31 | N7 | C26 | H33 | 175.1° | 145.1° |
| C26 | C27 | C28 | H34 | 120.5° | 120.0° |
| C26 | C27 | C28 | H35 | 120.5° | 120.0° |
| C26 | C27 | H34 | H35 | 118.4° | 120.0° |
| C26 | C27 | C28 | O9 | 41.0° | 0.1° |
| C26 | C27 | C28 | O8 | 139.3° | 180.0° |
| C27 | C26 | N7 | C20 | 124.1° | 155.0° |
| H33 | C26 | C27 | C28 | 58.6° | 55.0° |
| H33 | C26 | C27 | H34 | 179.2° | 175.0° |
| H33 | C26 | C27 | H35 | 61.9° | 65.0° |
| H33 | C26 | N7 | C20 | 4.9° | 35.0° |
| C28 | C27 | H34 | H35 | 118.4° | 120.0° |
| C27 | C28 | O9 | O8 | 179.7° | 179.9° |
| C27 | C28 | O8 | H36 | 179.7° | 179.9° |
| H34 | C27 | C28 | O9 | 161.5° | 120.0° |
| H34 | C27 | C28 | O8 | 18.8° | 60.0° |
| H35 | C27 | C28 | O9 | 79.5° | 120.1° |
| H35 | C27 | C28 | O8 | 100.1° | 60.0° |
| O9 | C28 | O8 | H36 | 0.0° | 0.0° |
