PRD_000990
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 | 1.50Å | |
| 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 | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | O3 | sing | 1.43Å | 1.42Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.23Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | O5 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | C14 | sing | 1.47Å | 1.45Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.43Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C22 | sing | 1.53Å | 1.52Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| N5 | C23 | sing | 1.46Å | 1.46Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C28 | sing | 1.51Å | 1.53Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | N6 | sing | 1.34Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.35Å | 1.35Å | Aromatic |
| N6 | C27 | doub | 1.30Å | 1.32Å | Aromatic |
| N6 | H42 | sing | 0.97Å | 1.00Å | |
| C26 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | H43 | sing | 1.08Å | 1.08Å | |
| C27 | N7 | sing | 1.35Å | 1.32Å | Aromatic |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| N7 | H45 | sing | 0.97Å | 1.00Å | |
| C28 | O7 | doub | 1.21Å | 1.23Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C10 | N4 | sing | 1.35Å | 1.33Å | |
| C15 | N5 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 123.0° | 120.0° |
| O1 | C1 | N1 | 109.7° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | N1 | 125.4° | 119.9° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 120.8° | 120.0° |
| N1 | C3 | C4 | 111.2° | 109.5° |
| N1 | C3 | C5 | 110.5° | 109.4° |
| N1 | C3 | H5 | 108.9° | 109.5° |
| C3 | N1 | C1 | 118.4° | 120.0° |
| H4 | N1 | C1 | 120.8° | 120.0° |
| C4 | C3 | C5 | 110.1° | 109.5° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C3 | C4 | O2 | 120.8° | 120.0° |
| C3 | C4 | N2 | 116.2° | 120.0° |
| C5 | C3 | H5 | 108.0° | 109.4° |
| C3 | C5 | O3 | 111.1° | 109.4° |
| C3 | C5 | H6 | 109.1° | 109.4° |
| C3 | C5 | H7 | 109.1° | 109.5° |
| O2 | C4 | N2 | 123.0° | 120.0° |
| O3 | C5 | H6 | 109.1° | 109.5° |
| O3 | C5 | H7 | 109.1° | 109.5° |
| C5 | O3 | H8 | 109.5° | 114.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C6 | N2 | H9 | 119.1° | 120.0° |
| N2 | C6 | C7 | 111.2° | 109.5° |
| N2 | C6 | C8 | 110.4° | 109.5° |
| N2 | C6 | H10 | 108.7° | 109.4° |
| C6 | N2 | C4 | 121.7° | 120.0° |
| H9 | N2 | C4 | 119.1° | 120.0° |
| C7 | C6 | C8 | 110.5° | 109.5° |
| C7 | C6 | H10 | 107.9° | 109.5° |
| C6 | C7 | O4 | 120.8° | 120.1° |
| C6 | C7 | N3 | 116.2° | 120.0° |
| C8 | C6 | H10 | 107.9° | 109.5° |
| C6 | C8 | H11 | 109.5° | 109.4° |
| C6 | C8 | H12 | 109.4° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| O4 | C7 | N3 | 123.0° | 120.0° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.5° | 109.4° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| C9 | N3 | H14 | 119.1° | 120.0° |
| N3 | C9 | C10 | 110.8° | 109.5° |
| N3 | C9 | C11 | 111.5° | 109.5° |
| N3 | C9 | H15 | 109.1° | 109.5° |
| C9 | N3 | C7 | 121.7° | 120.0° |
| H14 | N3 | C7 | 119.2° | 120.0° |
| C10 | C9 | C11 | 109.1° | 109.4° |
| C10 | C9 | H15 | 108.2° | 109.5° |
| C9 | C10 | O5 | 120.8° | 120.0° |
| C9 | C10 | N4 | 116.2° | 120.0° |
| C11 | C9 | H15 | 108.0° | 109.5° |
| C9 | C11 | C12 | 110.4° | 109.5° |
| C9 | C11 | C13 | 110.4° | 109.5° |
| C9 | C11 | H16 | 108.2° | 109.5° |
| O5 | C10 | N4 | 123.0° | 120.1° |
| C12 | C11 | C13 | 110.8° | 109.5° |
| C12 | C11 | H16 | 108.5° | 109.4° |
| C11 | C12 | H17 | 109.5° | 109.4° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C13 | C11 | H16 | 108.4° | 109.5° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C11 | C13 | H22 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H19 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.4° | 109.5° |
| H20 | C13 | H21 | 109.4° | 109.5° |
| H20 | C13 | H22 | 109.5° | 109.4° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| C14 | N4 | H23 | 119.1° | 119.9° |
| N4 | C14 | C15 | 109.6° | 109.5° |
| N4 | C14 | C16 | 109.4° | 109.5° |
| N4 | C14 | H24 | 109.6° | 109.4° |
| C14 | N4 | C10 | 121.7° | 120.0° |
| H23 | N4 | C10 | 119.2° | 120.0° |
| C15 | C14 | C16 | 111.0° | 109.5° |
| C15 | C14 | H24 | 108.6° | 109.5° |
| C14 | C15 | O6 | 120.5° | 120.0° |
| C14 | C15 | N5 | 116.4° | 120.0° |
| C16 | C14 | H24 | 108.6° | 109.4° |
| C14 | C16 | C17 | 111.0° | 109.5° |
| C14 | C16 | H25 | 109.1° | 109.4° |
| C14 | C16 | H26 | 109.1° | 109.5° |
| O6 | C15 | N5 | 123.1° | 120.0° |
| C17 | C16 | H25 | 109.1° | 109.4° |
| C17 | C16 | H26 | 109.1° | 109.5° |
| C16 | C17 | C18 | 109.5° | 109.5° |
| C16 | C17 | C22 | 109.4° | 109.4° |
| C16 | C17 | H27 | 109.4° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| C18 | C17 | C22 | 109.7° | 109.5° |
| C18 | C17 | H27 | 109.4° | 109.5° |
| C17 | C18 | C19 | 110.9° | 109.5° |
| C17 | C18 | H28 | 109.1° | 109.4° |
| C17 | C18 | H29 | 109.1° | 109.5° |
| C22 | C17 | H27 | 109.4° | 109.5° |
| C17 | C22 | C21 | 111.4° | 109.4° |
| C17 | C22 | H36 | 109.0° | 109.5° |
| C17 | C22 | H37 | 109.0° | 109.5° |
| C19 | C18 | H28 | 109.1° | 109.5° |
| C19 | C18 | H29 | 109.1° | 109.5° |
| C18 | C19 | C20 | 110.7° | 109.5° |
| C18 | C19 | H30 | 109.2° | 109.4° |
| C18 | C19 | H31 | 109.2° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.4° |
| C20 | C19 | H30 | 109.2° | 109.5° |
| C20 | C19 | H31 | 109.2° | 109.5° |
| C19 | C20 | C21 | 110.7° | 109.5° |
| C19 | C20 | H32 | 109.2° | 109.5° |
| C19 | C20 | H33 | 109.1° | 109.4° |
| H30 | C19 | H31 | 109.5° | 109.4° |
| C21 | C20 | H32 | 109.2° | 109.4° |
| C21 | C20 | H33 | 109.2° | 109.5° |
| C20 | C21 | C22 | 111.1° | 109.5° |
| C20 | C21 | H34 | 109.1° | 109.5° |
| C20 | C21 | H35 | 109.1° | 109.5° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| C22 | C21 | H34 | 109.1° | 109.5° |
| C22 | C21 | H35 | 109.0° | 109.4° |
| C21 | C22 | H36 | 109.0° | 109.5° |
| C21 | C22 | H37 | 109.0° | 109.4° |
| H34 | C21 | H35 | 109.5° | 109.5° |
| H36 | C22 | H37 | 109.5° | 109.5° |
| C23 | N5 | H38 | 119.2° | 120.0° |
| N5 | C23 | C24 | 110.5° | 109.5° |
| N5 | C23 | C28 | 111.2° | 109.5° |
| N5 | C23 | H39 | 108.9° | 109.4° |
| C23 | N5 | C15 | 121.7° | 120.0° |
| H38 | N5 | C15 | 119.1° | 120.0° |
| C24 | C23 | C28 | 110.1° | 109.5° |
| C24 | C23 | H39 | 108.0° | 109.4° |
| C23 | C24 | C25 | 113.8° | 109.5° |
| C23 | C24 | H40 | 108.4° | 109.5° |
| C23 | C24 | H41 | 108.4° | 109.5° |
| C28 | C23 | H39 | 108.1° | 109.5° |
| C23 | C28 | O7 | 120.8° | 120.0° |
| C23 | C28 | H46 | 119.6° | 120.0° |
| C25 | C24 | H40 | 108.4° | 109.4° |
| C25 | C24 | H41 | 108.4° | 109.5° |
| C24 | C25 | N6 | 122.7° | 126.0° |
| C24 | C25 | C26 | 131.2° | 126.0° |
| H40 | C24 | H41 | 109.5° | 109.4° |
| N6 | C25 | C26 | 106.1° | 108.0° |
| C25 | N6 | C27 | 109.4° | 109.3° |
| C25 | N6 | H42 | 125.3° | 125.3° |
| C25 | C26 | N7 | 107.2° | 106.9° |
| C25 | C26 | H43 | 126.4° | 126.6° |
| C27 | N6 | H42 | 125.3° | 125.4° |
| N6 | C27 | N7 | 108.4° | 108.7° |
| N6 | C27 | H44 | 125.8° | 125.6° |
| N7 | C26 | H43 | 126.4° | 126.6° |
| C26 | N7 | C27 | 108.9° | 107.2° |
| C26 | N7 | H45 | 125.6° | 126.4° |
| N7 | C27 | H44 | 125.8° | 125.7° |
| C27 | N7 | H45 | 125.5° | 126.4° |
| O7 | C28 | H46 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 162.8° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 90.0° |
| O1 | C1 | C2 | H2 | 120.0° | 150.0° |
| O1 | C1 | C2 | H3 | 120.0° | 30.0° |
| O1 | C1 | N1 | C3 | 5.5° | 0.0° |
| O1 | C1 | N1 | H4 | 174.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 170.2° | 179.7° |
| C2 | C1 | N1 | H4 | 9.8° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H1 | C2 | C1 | N1 | 162.8° | 89.7° |
| H2 | C2 | C1 | N1 | 42.8° | 30.3° |
| H3 | C2 | C1 | N1 | 77.2° | 150.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 122.8° | 120.0° |
| N1 | C3 | C4 | H5 | 119.5° | 120.0° |
| N1 | C3 | C5 | H5 | 119.0° | 120.0° |
| N1 | C3 | C4 | O2 | 8.7° | 0.0° |
| N1 | C3 | C5 | O3 | 102.3° | 65.0° |
| N1 | C3 | C5 | H6 | 137.5° | 175.0° |
| N1 | C3 | C5 | H7 | 17.9° | 55.0° |
| N1 | C3 | C4 | N2 | 171.2° | 180.0° |
| H4 | N1 | C3 | C4 | 66.0° | 25.0° |
| H4 | N1 | C3 | C5 | 56.5° | 95.0° |
| H4 | N1 | C3 | H5 | 175.0° | 145.1° |
| C4 | C3 | C5 | H5 | 117.8° | 120.0° |
| C3 | C4 | O2 | N2 | 179.9° | 179.9° |
| C4 | C3 | C5 | O3 | 20.9° | 55.0° |
| C4 | C3 | C5 | H6 | 99.3° | 65.0° |
| C4 | C3 | C5 | H7 | 141.2° | 175.0° |
| C3 | C4 | N2 | C6 | 180.0° | 180.0° |
| C3 | C4 | N2 | H9 | 0.1° | 0.0° |
| C4 | C3 | N1 | C1 | 113.9° | 155.0° |
| C5 | C3 | C4 | O2 | 114.1° | 120.0° |
| C3 | C5 | O3 | H6 | 120.2° | 120.0° |
| C3 | C5 | O3 | H7 | 120.2° | 120.0° |
| C3 | C5 | H6 | H7 | 119.3° | 120.0° |
| C3 | C5 | O3 | H8 | 180.0° | 179.9° |
| C5 | C3 | N1 | C1 | 123.5° | 85.0° |
| C5 | C3 | C4 | N2 | 66.0° | 60.0° |
| H5 | C3 | C4 | O2 | 128.2° | 120.1° |
| H5 | C3 | C5 | O3 | 138.7° | 175.0° |
| H5 | C3 | C5 | H6 | 18.4° | 55.0° |
| H5 | C3 | C5 | H7 | 101.1° | 65.0° |
| H5 | C3 | N1 | C1 | 5.1° | 34.9° |
| H5 | C3 | C4 | N2 | 51.7° | 60.0° |
| O2 | C4 | N2 | C6 | 0.1° | 0.1° |
| O2 | C4 | N2 | H9 | 179.9° | 180.0° |
| O3 | C5 | H6 | H7 | 119.3° | 120.0° |
| H6 | C5 | O3 | H8 | 59.8° | 60.0° |
| H7 | C5 | O3 | H8 | 59.8° | 60.1° |
| C6 | N2 | H9 | C4 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 123.0° | 120.0° |
| N2 | C6 | C7 | H10 | 119.2° | 119.9° |
| N2 | C6 | C8 | H10 | 118.7° | 119.9° |
| N2 | C6 | C7 | O4 | 41.5° | 0.0° |
| N2 | C6 | C8 | H11 | 180.0° | 60.0° |
| N2 | C6 | C8 | H12 | 60.0° | 180.0° |
| N2 | C6 | C8 | H13 | 60.0° | 59.9° |
| N2 | C6 | C7 | N3 | 138.5° | 179.9° |
| H9 | N2 | C6 | C7 | 95.0° | 25.0° |
| H9 | N2 | C6 | C8 | 28.1° | 95.0° |
| H9 | N2 | C6 | H10 | 146.3° | 145.0° |
| C7 | C6 | C8 | H10 | 117.8° | 120.0° |
| C6 | C7 | O4 | N3 | 180.0° | 180.0° |
| C7 | C6 | C8 | H11 | 56.5° | 60.0° |
| C7 | C6 | C8 | H12 | 176.5° | 60.0° |
| C7 | C6 | C8 | H13 | 63.5° | 180.0° |
| C6 | C7 | N3 | C9 | 179.9° | 180.0° |
| C6 | C7 | N3 | H14 | 0.1° | 0.0° |
| C7 | C6 | N2 | C4 | 85.0° | 155.0° |
| C8 | C6 | C7 | O4 | 81.6° | 120.0° |
| C6 | C8 | H11 | H12 | 120.0° | 120.0° |
| C6 | C8 | H11 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.1° |
| C8 | C6 | N2 | C4 | 151.9° | 84.9° |
| C8 | C6 | C7 | N3 | 98.4° | 60.0° |
| H10 | C6 | C7 | O4 | 160.6° | 119.9° |
| H10 | C6 | C8 | H11 | 61.3° | 180.0° |
| H10 | C6 | C8 | H12 | 58.7° | 60.1° |
| H10 | C6 | C8 | H13 | 178.7° | 60.0° |
| H10 | C6 | N2 | C4 | 33.7° | 35.0° |
| H10 | C6 | C7 | N3 | 19.4° | 60.0° |
| O4 | C7 | N3 | C9 | 0.1° | 0.1° |
| O4 | C7 | N3 | H14 | 179.9° | 180.0° |
| H11 | C8 | H12 | H13 | 120.0° | 120.0° |
| C9 | N3 | H14 | C7 | 180.0° | 179.9° |
| N3 | C9 | C10 | C11 | 123.1° | 120.0° |
| N3 | C9 | C10 | H15 | 119.6° | 120.0° |
| N3 | C9 | C11 | H15 | 119.9° | 120.0° |
| N3 | C9 | C10 | O5 | 56.8° | 19.9° |
| N3 | C9 | C11 | C12 | 7.6° | 64.1° |
| N3 | C9 | C11 | C13 | 115.2° | 55.9° |
| N3 | C9 | C11 | H16 | 126.2° | 176.0° |
| N3 | C9 | C10 | N4 | 123.1° | 160.1° |
| H14 | N3 | C9 | C10 | 71.9° | 24.9° |
| H14 | N3 | C9 | C11 | 49.9° | 95.0° |
| H14 | N3 | C9 | H15 | 169.1° | 145.0° |
| C10 | C9 | C11 | H15 | 117.4° | 120.0° |
| C9 | C10 | O5 | N4 | 179.9° | 179.9° |
| C10 | C9 | C11 | C12 | 130.3° | 176.0° |
| C10 | C9 | C11 | C13 | 7.5° | 64.0° |
| C10 | C9 | C11 | H16 | 111.1° | 56.0° |
| C9 | C10 | N4 | C14 | 179.9° | 175.7° |
| C9 | C10 | N4 | H23 | 0.1° | 4.3° |
| C10 | C9 | N3 | C7 | 108.1° | 155.0° |
| C11 | C9 | C10 | O5 | 66.3° | 100.1° |
| C9 | C11 | C12 | C13 | 122.6° | 120.0° |
| C9 | C11 | C12 | H16 | 118.5° | 120.0° |
| C9 | C11 | C13 | H16 | 118.4° | 120.0° |
| C9 | C11 | C12 | H17 | 180.0° | 65.8° |
| C9 | C11 | C12 | H18 | 60.0° | 174.2° |
| C9 | C11 | C12 | H19 | 60.0° | 54.2° |
| C9 | C11 | C13 | H20 | 180.0° | 60.0° |
| C9 | C11 | C13 | H21 | 60.0° | 180.0° |
| C9 | C11 | C13 | H22 | 60.0° | 60.0° |
| C11 | C9 | N3 | C7 | 130.1° | 85.1° |
| C11 | C9 | C10 | N4 | 113.8° | 80.0° |
| H15 | C9 | C10 | O5 | 176.4° | 139.9° |
| H15 | C9 | C11 | C12 | 112.3° | 56.0° |
| H15 | C9 | C11 | C13 | 124.9° | 176.0° |
| H15 | C9 | C11 | H16 | 6.3° | 64.0° |
| H15 | C9 | N3 | C7 | 10.9° | 35.0° |
| H15 | C9 | C10 | N4 | 3.5° | 40.1° |
| O5 | C10 | N4 | C14 | 0.1° | 4.2° |
| O5 | C10 | N4 | H23 | 179.9° | 175.8° |
| C12 | C11 | C13 | H16 | 118.9° | 120.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C12 | C11 | C13 | H20 | 57.3° | 180.0° |
| C12 | C11 | C13 | H21 | 62.7° | 60.0° |
| C12 | C11 | C13 | H22 | 177.3° | 60.0° |
| C13 | C11 | C12 | H17 | 57.4° | 54.2° |
| C13 | C11 | C12 | H18 | 177.4° | 65.8° |
| C13 | C11 | C12 | H19 | 62.6° | 174.2° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| C11 | C13 | H20 | H22 | 120.0° | 120.0° |
| C11 | C13 | H21 | H22 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 61.5° | 174.2° |
| H16 | C11 | C12 | H18 | 58.5° | 54.2° |
| H16 | C11 | C12 | H19 | 178.5° | 65.8° |
| H16 | C11 | C13 | H20 | 61.6° | 60.1° |
| H16 | C11 | C13 | H21 | 178.4° | 60.0° |
| H16 | C11 | C13 | H22 | 58.4° | 180.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H20 | C13 | H21 | H22 | 120.0° | 120.0° |
| C14 | N4 | H23 | C10 | 180.0° | 180.0° |
| N4 | C14 | C15 | C16 | 121.0° | 120.0° |
| N4 | C14 | C15 | H24 | 119.7° | 120.0° |
| N4 | C14 | C16 | H24 | 119.6° | 119.9° |
| N4 | C14 | C15 | O6 | 32.0° | 0.0° |
| N4 | C14 | C16 | C17 | 54.9° | 64.9° |
| N4 | C14 | C16 | H25 | 65.3° | 55.0° |
| N4 | C14 | C16 | H26 | 175.1° | 175.0° |
| N4 | C14 | C15 | N5 | 148.0° | 180.0° |
| H23 | N4 | C14 | C15 | 104.3° | 25.0° |
| H23 | N4 | C14 | C16 | 17.6° | 95.0° |
| H23 | N4 | C14 | H24 | 136.6° | 145.0° |
| C15 | C14 | C16 | H24 | 119.4° | 120.0° |
| C14 | C15 | O6 | N5 | 180.0° | 180.0° |
| C15 | C14 | C16 | C17 | 176.0° | 175.0° |
| C15 | C14 | C16 | H25 | 55.7° | 65.0° |
| C15 | C14 | C16 | H26 | 63.8° | 55.0° |
| C14 | C15 | N5 | C23 | 180.0° | 180.0° |
| C14 | C15 | N5 | H38 | 0.0° | 0.1° |
| C15 | C14 | N4 | C10 | 75.7° | 155.0° |
| C16 | C14 | C15 | O6 | 88.9° | 120.0° |
| C14 | C16 | C17 | H25 | 120.2° | 120.0° |
| C14 | C16 | C17 | H26 | 120.3° | 120.0° |
| C14 | C16 | H25 | H26 | 119.3° | 120.0° |
| C14 | C16 | C17 | C18 | 148.1° | 175.0° |
| C14 | C16 | C17 | C22 | 27.8° | 65.0° |
| C14 | C16 | C17 | H27 | 92.1° | 55.0° |
| C16 | C14 | N4 | C10 | 162.4° | 85.0° |
| C16 | C14 | C15 | N5 | 91.0° | 60.0° |
| H24 | C14 | C15 | O6 | 151.7° | 120.0° |
| H24 | C14 | C16 | C17 | 64.7° | 55.0° |
| H24 | C14 | C16 | H25 | 175.1° | 174.9° |
| H24 | C14 | C16 | H26 | 55.6° | 65.0° |
| H24 | C14 | N4 | C10 | 43.4° | 34.9° |
| H24 | C14 | C15 | N5 | 28.3° | 60.0° |
| O6 | C15 | N5 | C23 | 0.0° | 0.1° |
| O6 | C15 | N5 | H38 | 179.9° | 180.0° |
| C17 | C16 | H25 | H26 | 119.3° | 120.0° |
| C16 | C17 | C18 | C22 | 120.1° | 119.9° |
| C16 | C17 | C18 | H27 | 119.9° | 120.0° |
| C16 | C17 | C22 | H27 | 119.9° | 120.0° |
| C16 | C17 | C18 | C19 | 174.3° | 180.0° |
| C16 | C17 | C18 | H28 | 54.0° | 60.0° |
| C16 | C17 | C18 | H29 | 65.5° | 60.0° |
| C16 | C17 | C22 | C21 | 138.8° | 180.0° |
| C16 | C17 | C22 | H36 | 18.5° | 60.0° |
| C16 | C17 | C22 | H37 | 100.9° | 60.1° |
| H25 | C16 | C17 | C18 | 91.7° | 55.0° |
| H25 | C16 | C17 | C22 | 148.0° | 175.0° |
| H25 | C16 | C17 | H27 | 28.2° | 64.9° |
| H26 | C16 | C17 | C18 | 27.8° | 65.0° |
| H26 | C16 | C17 | C22 | 92.4° | 55.0° |
| H26 | C16 | C17 | H27 | 147.7° | 175.1° |
| C18 | C17 | C22 | H27 | 120.0° | 120.0° |
| C17 | C18 | C19 | H28 | 120.2° | 120.0° |
| C17 | C18 | C19 | H29 | 120.2° | 120.0° |
| C17 | C18 | H28 | H29 | 119.4° | 120.0° |
| C17 | C18 | C19 | C20 | 45.4° | 60.0° |
| C17 | C18 | C19 | H30 | 74.7° | 60.0° |
| C17 | C18 | C19 | H31 | 165.6° | 179.9° |
| C18 | C17 | C22 | C21 | 18.7° | 60.0° |
| C18 | C17 | C22 | H36 | 101.6° | 60.0° |
| C18 | C17 | C22 | H37 | 139.0° | 180.0° |
| C22 | C17 | C18 | C19 | 65.6° | 60.0° |
| C22 | C17 | C18 | H28 | 174.1° | 179.9° |
| C22 | C17 | C18 | H29 | 54.5° | 60.0° |
| C17 | C22 | C21 | C20 | 43.0° | 60.0° |
| C17 | C22 | C21 | H36 | 120.3° | 120.0° |
| C17 | C22 | C21 | H37 | 120.3° | 120.0° |
| C17 | C22 | C21 | H34 | 163.3° | 60.0° |
| C17 | C22 | C21 | H35 | 77.2° | 180.0° |
| C17 | C22 | H36 | H37 | 119.1° | 120.1° |
| H27 | C17 | C18 | C19 | 54.4° | 60.0° |
| H27 | C17 | C18 | H28 | 65.9° | 60.0° |
| H27 | C17 | C18 | H29 | 174.6° | 179.9° |
| H27 | C17 | C22 | C21 | 101.3° | 60.0° |
| H27 | C17 | C22 | H36 | 138.4° | 180.0° |
| H27 | C17 | C22 | H37 | 19.0° | 59.9° |
| C19 | C18 | H28 | H29 | 119.3° | 120.0° |
| C18 | C19 | C20 | H30 | 120.2° | 119.9° |
| C18 | C19 | C20 | H31 | 120.2° | 120.0° |
| C18 | C19 | H30 | H31 | 119.5° | 119.9° |
| C18 | C19 | C20 | C21 | 16.9° | 60.0° |
| C18 | C19 | C20 | H32 | 103.3° | 180.0° |
| C18 | C19 | C20 | H33 | 137.1° | 60.0° |
| H28 | C18 | C19 | C20 | 165.6° | 180.0° |
| H28 | C18 | C19 | H30 | 45.5° | 60.0° |
| H28 | C18 | C19 | H31 | 74.2° | 60.0° |
| H29 | C18 | C19 | C20 | 74.8° | 60.0° |
| H29 | C18 | C19 | H30 | 165.1° | 180.0° |
| H29 | C18 | C19 | H31 | 45.4° | 60.0° |
| C20 | C19 | H30 | H31 | 119.5° | 120.1° |
| C19 | C20 | C21 | H32 | 120.2° | 120.0° |
| C19 | C20 | C21 | H33 | 120.2° | 120.0° |
| C19 | C20 | H32 | H33 | 119.4° | 120.0° |
| C19 | C20 | C21 | C22 | 63.4° | 60.0° |
| C19 | C20 | C21 | H34 | 176.4° | 60.0° |
| C19 | C20 | C21 | H35 | 56.9° | 180.0° |
| H30 | C19 | C20 | C21 | 137.0° | 60.0° |
| H30 | C19 | C20 | H32 | 16.8° | 60.0° |
| H30 | C19 | C20 | H33 | 102.8° | 180.0° |
| H31 | C19 | C20 | C21 | 103.3° | 180.0° |
| H31 | C19 | C20 | H32 | 136.5° | 60.0° |
| H31 | C19 | C20 | H33 | 16.9° | 60.0° |
| C21 | C20 | H32 | H33 | 119.4° | 120.0° |
| C20 | C21 | C22 | H34 | 120.3° | 120.0° |
| C20 | C21 | C22 | H35 | 120.3° | 120.0° |
| C20 | C21 | H34 | H35 | 119.3° | 120.0° |
| C20 | C21 | C22 | H36 | 163.3° | 60.0° |
| C20 | C21 | C22 | H37 | 77.3° | 180.0° |
| H32 | C20 | C21 | C22 | 56.8° | 180.0° |
| H32 | C20 | C21 | H34 | 63.4° | 60.0° |
| H32 | C20 | C21 | H35 | 177.1° | 60.0° |
| H33 | C20 | C21 | C22 | 176.5° | 60.0° |
| H33 | C20 | C21 | H34 | 56.2° | 180.0° |
| H33 | C20 | C21 | H35 | 63.3° | 60.0° |
| C22 | C21 | H34 | H35 | 119.2° | 120.0° |
| C21 | C22 | H36 | H37 | 119.1° | 120.0° |
| H34 | C21 | C22 | H36 | 76.4° | 180.0° |
| H34 | C21 | C22 | H37 | 43.0° | 60.0° |
| H35 | C21 | C22 | H36 | 43.1° | 60.0° |
| H35 | C21 | C22 | H37 | 162.5° | 60.0° |
| C23 | N5 | H38 | C15 | 180.0° | 179.9° |
| N5 | C23 | C24 | C28 | 123.2° | 120.1° |
| N5 | C23 | C24 | H39 | 119.1° | 119.9° |
| N5 | C23 | C28 | H39 | 119.5° | 120.0° |
| N5 | C23 | C24 | C25 | 74.2° | 64.9° |
| N5 | C23 | C24 | H40 | 46.4° | 55.0° |
| N5 | C23 | C24 | H41 | 165.1° | 175.0° |
| N5 | C23 | C28 | O7 | 116.0° | 0.0° |
| N5 | C23 | C28 | H46 | 64.0° | 180.0° |
| H38 | N5 | C23 | C24 | 66.6° | 25.1° |
| H38 | N5 | C23 | C28 | 55.9° | 94.9° |
| H38 | N5 | C23 | H39 | 174.9° | 145.0° |
| C24 | C23 | C28 | H39 | 117.7° | 120.0° |
| C23 | C24 | C25 | H40 | 120.6° | 120.0° |
| C23 | C24 | C25 | H41 | 120.7° | 120.0° |
| C23 | C24 | H40 | H41 | 118.1° | 120.0° |
| C23 | C24 | C25 | N6 | 172.8° | 95.0° |
| C23 | C24 | C25 | C26 | 7.2° | 85.3° |
| C24 | C23 | C28 | O7 | 121.2° | 120.0° |
| C24 | C23 | C28 | H46 | 58.8° | 60.0° |
| C24 | C23 | N5 | C15 | 113.4° | 155.0° |
| C28 | C23 | C24 | C25 | 162.6° | 175.0° |
| C28 | C23 | C24 | H40 | 76.8° | 65.0° |
| C28 | C23 | C24 | H41 | 41.9° | 55.0° |
| C23 | C28 | O7 | H46 | 180.0° | 180.0° |
| C28 | C23 | N5 | C15 | 124.1° | 84.9° |
| H39 | C23 | C24 | C25 | 44.8° | 55.0° |
| H39 | C23 | C24 | H40 | 165.4° | 175.0° |
| H39 | C23 | C24 | H41 | 75.8° | 65.1° |
| H39 | C23 | C28 | O7 | 3.5° | 120.0° |
| H39 | C23 | C28 | H46 | 176.5° | 60.0° |
| H39 | C23 | N5 | C15 | 5.1° | 35.1° |
| C25 | C24 | H40 | H41 | 118.0° | 120.0° |
| C24 | C25 | N6 | C26 | 180.0° | 179.7° |
| C24 | C25 | N6 | C27 | 180.0° | 180.0° |
| C24 | C25 | N6 | H42 | 0.0° | 0.1° |
| C24 | C25 | C26 | N7 | 180.0° | 180.0° |
| C24 | C25 | C26 | H43 | 0.0° | 0.0° |
| H40 | C24 | C25 | N6 | 52.2° | 25.0° |
| H40 | C24 | C25 | C26 | 127.8° | 154.7° |
| H41 | C24 | C25 | N6 | 66.5° | 144.9° |
| H41 | C24 | C25 | C26 | 113.5° | 34.7° |
| C25 | N6 | C27 | H42 | 180.0° | 179.9° |
| N6 | C25 | C26 | N7 | 0.0° | 0.3° |
| N6 | C25 | C26 | H43 | 180.0° | 179.7° |
| C25 | N6 | C27 | N7 | 0.0° | 0.2° |
| C25 | N6 | C27 | H44 | 180.0° | 179.9° |
| C26 | C25 | N6 | C27 | 0.0° | 0.3° |
| C26 | C25 | N6 | H42 | 179.9° | 179.8° |
| C25 | C26 | N7 | H43 | 180.0° | 180.0° |
| C25 | C26 | N7 | C27 | 0.0° | 0.1° |
| C25 | C26 | N7 | H45 | 180.0° | 180.0° |
| N6 | C27 | N7 | C26 | 0.0° | 0.0° |
| N6 | C27 | N7 | H44 | 180.0° | 179.9° |
| N6 | C27 | N7 | H45 | 180.0° | 179.8° |
| H42 | N6 | C27 | N7 | 180.0° | 179.9° |
| H42 | N6 | C27 | H44 | 0.0° | 0.0° |
| C26 | N7 | C27 | H45 | 180.0° | 179.9° |
| C26 | N7 | C27 | H44 | 180.0° | 179.9° |
| H43 | C26 | N7 | C27 | 180.0° | 179.8° |
| H43 | C26 | N7 | H45 | 0.0° | 0.1° |
| H44 | C27 | N7 | H45 | 0.0° | 0.0° |
