PRD_001254
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 | |
| O2 | C3 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H28 | sing | 1.08Å | 1.08Å | |
| C22 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C21 | sing | 1.34Å | 1.38Å | Aromatic |
| C21 | H29 | sing | 1.08Å | 1.08Å | |
| N3 | C22 | doub | 1.30Å | 1.32Å | Aromatic |
| C22 | H30 | sing | 1.08Å | 1.08Å | |
| N4 | C23 | sing | 1.47Å | 1.45Å | |
| N4 | H31 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | O3 | doub | 1.21Å | 1.23Å | |
| C25 | O4 | sing | 1.43Å | 1.42Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| O4 | H35 | sing | 0.97Å | 0.95Å | |
| N5 | C26 | sing | 1.46Å | 1.45Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | C29 | sing | 1.51Å | 1.52Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | O5 | sing | 1.43Å | 1.44Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| O5 | P1 | sing | 1.61Å | 1.61Å | |
| P1 | O6 | doub | 1.48Å | 1.49Å | |
| P1 | O7 | sing | 1.61Å | 1.52Å | |
| P1 | O8 | sing | 1.61Å | 1.52Å | |
| O7 | H42 | sing | 0.97Å | 0.95Å | |
| O8 | H43 | sing | 0.97Å | 0.95Å | |
| C29 | O9 | doub | 1.21Å | 1.21Å | |
| N6 | H44 | sing | 0.97Å | 1.00Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C3 | N4 | sing | 1.35Å | 1.33Å | |
| C24 | N5 | sing | 1.35Å | 1.34Å | |
| C29 | N6 | 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 | 122.0° | 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 | 116.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| O2 | C3 | C4 | 121.0° | 120.0° |
| O2 | C3 | N4 | 122.9° | 120.0° |
| C3 | C4 | N1 | 110.1° | 109.4° |
| C3 | C4 | C5 | 109.0° | 109.5° |
| C3 | C4 | H5 | 107.6° | 109.5° |
| C4 | C3 | N4 | 116.1° | 120.0° |
| C4 | N1 | H4 | 120.5° | 119.9° |
| N1 | C4 | C5 | 114.4° | 109.4° |
| N1 | C4 | H5 | 108.3° | 109.5° |
| C4 | N1 | C1 | 119.0° | 120.1° |
| H4 | N1 | C1 | 120.5° | 120.0° |
| C5 | C4 | H5 | 107.2° | 109.5° |
| C4 | C5 | C6 | 111.9° | 109.5° |
| C4 | C5 | H6 | 108.8° | 109.5° |
| C4 | C5 | H7 | 108.9° | 109.5° |
| C6 | C5 | H6 | 108.9° | 109.5° |
| C6 | C5 | H7 | 108.9° | 109.5° |
| C5 | C6 | C21 | 132.4° | 126.6° |
| C5 | C6 | N2 | 122.8° | 126.6° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C21 | C6 | N2 | 104.8° | 106.8° |
| C6 | C21 | N3 | 110.7° | 108.0° |
| C6 | C21 | H29 | 124.7° | 126.0° |
| C6 | N2 | C7 | 124.9° | 126.4° |
| C6 | N2 | C22 | 106.8° | 107.2° |
| N2 | C7 | C8 | 112.4° | 109.4° |
| N2 | C7 | H8 | 108.7° | 109.4° |
| N2 | C7 | H9 | 108.7° | 109.5° |
| C7 | N2 | C22 | 128.3° | 126.4° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| C7 | C8 | C9 | 113.1° | 109.5° |
| C7 | C8 | H10 | 108.6° | 109.5° |
| C7 | C8 | H11 | 108.6° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| C9 | C8 | H10 | 108.6° | 109.5° |
| C9 | C8 | H11 | 108.6° | 109.4° |
| C8 | C9 | C10 | 115.5° | 109.5° |
| C8 | C9 | H12 | 107.9° | 109.5° |
| C8 | C9 | H13 | 108.0° | 109.5° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| C10 | C9 | H12 | 108.0° | 109.4° |
| C10 | C9 | H13 | 108.0° | 109.5° |
| C9 | C10 | C11 | 112.2° | 109.4° |
| C9 | C10 | H14 | 108.8° | 109.4° |
| C9 | C10 | H15 | 108.8° | 109.5° |
| H12 | C9 | H13 | 109.4° | 109.5° |
| C11 | C10 | H14 | 108.8° | 109.5° |
| C11 | C10 | H15 | 108.8° | 109.5° |
| C10 | C11 | C12 | 115.6° | 109.4° |
| C10 | C11 | H16 | 107.9° | 109.5° |
| C10 | C11 | H17 | 107.9° | 109.5° |
| H14 | C10 | H15 | 109.4° | 109.5° |
| C12 | C11 | H16 | 107.9° | 109.5° |
| C12 | C11 | H17 | 107.9° | 109.5° |
| C11 | C12 | C13 | 114.9° | 109.5° |
| C11 | C12 | H18 | 108.1° | 109.5° |
| C11 | C12 | H19 | 108.1° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| C13 | C12 | H18 | 108.1° | 109.4° |
| C13 | C12 | H19 | 108.1° | 109.4° |
| C12 | C13 | C14 | 112.9° | 109.5° |
| C12 | C13 | H20 | 108.6° | 109.5° |
| C12 | C13 | H21 | 108.6° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| C14 | C13 | H20 | 108.6° | 109.4° |
| C14 | C13 | H21 | 108.6° | 109.5° |
| C13 | C14 | C15 | 113.6° | 109.5° |
| C13 | C14 | H22 | 108.4° | 109.4° |
| C13 | C14 | H23 | 108.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| C15 | C14 | H22 | 108.4° | 109.5° |
| C15 | C14 | H23 | 108.4° | 109.5° |
| C14 | C15 | C20 | 121.0° | 120.0° |
| C14 | C15 | C16 | 120.7° | 120.0° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| C20 | C15 | C16 | 118.2° | 120.0° |
| C15 | C20 | C19 | 120.9° | 120.0° |
| C15 | C20 | H28 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.0° |
| C15 | C16 | H24 | 119.5° | 120.0° |
| C17 | C16 | H24 | 119.6° | 120.1° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H25 | 119.9° | 120.0° |
| C18 | C17 | H25 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C17 | C18 | H26 | 120.3° | 120.0° |
| C19 | C18 | H26 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H27 | 119.9° | 120.0° |
| C20 | C19 | H27 | 119.9° | 120.0° |
| C19 | C20 | H28 | 119.6° | 120.0° |
| N2 | C22 | N3 | 111.7° | 108.7° |
| N2 | C22 | H30 | 124.2° | 125.6° |
| N3 | C21 | H29 | 124.6° | 126.0° |
| C21 | N3 | C22 | 105.2° | 109.2° |
| N3 | C22 | H30 | 124.1° | 125.7° |
| C23 | N4 | H31 | 119.2° | 120.0° |
| N4 | C23 | C24 | 110.3° | 109.5° |
| N4 | C23 | C25 | 110.0° | 109.4° |
| N4 | C23 | H32 | 109.4° | 109.4° |
| C23 | N4 | C3 | 121.6° | 120.0° |
| H31 | N4 | C3 | 119.2° | 120.0° |
| C24 | C23 | C25 | 110.2° | 109.5° |
| C24 | C23 | H32 | 108.5° | 109.5° |
| C23 | C24 | O3 | 121.0° | 120.1° |
| C23 | C24 | N5 | 117.0° | 120.0° |
| C25 | C23 | H32 | 108.3° | 109.5° |
| C23 | C25 | O4 | 111.6° | 109.5° |
| C23 | C25 | H33 | 108.9° | 109.5° |
| C23 | C25 | H34 | 109.0° | 109.5° |
| O3 | C24 | N5 | 122.0° | 119.9° |
| O4 | C25 | H33 | 109.0° | 109.5° |
| O4 | C25 | H34 | 108.9° | 109.5° |
| C25 | O4 | H35 | 109.5° | 113.9° |
| H33 | C25 | H34 | 109.5° | 109.4° |
| C26 | N5 | H36 | 119.9° | 120.0° |
| N5 | C26 | C27 | 112.5° | 109.5° |
| N5 | C26 | C29 | 107.6° | 109.5° |
| N5 | C26 | H37 | 110.7° | 109.5° |
| C26 | N5 | C24 | 120.3° | 120.0° |
| H36 | N5 | C24 | 119.8° | 120.0° |
| C27 | C26 | C29 | 106.6° | 109.4° |
| C27 | C26 | H37 | 109.5° | 109.5° |
| C26 | C27 | C28 | 112.0° | 109.4° |
| C26 | C27 | O5 | 104.2° | 109.5° |
| C26 | C27 | H38 | 109.5° | 109.5° |
| C29 | C26 | H37 | 109.8° | 109.4° |
| C26 | C29 | O9 | 122.0° | 120.0° |
| C26 | C29 | N6 | 116.4° | 120.0° |
| C28 | C27 | O5 | 110.4° | 109.4° |
| C28 | C27 | H38 | 109.8° | 109.4° |
| C27 | C28 | H39 | 109.5° | 109.5° |
| C27 | C28 | H40 | 109.5° | 109.5° |
| C27 | C28 | H41 | 109.5° | 109.5° |
| O5 | C27 | H38 | 110.9° | 109.5° |
| C27 | O5 | P1 | 123.1° | 123.0° |
| H39 | C28 | H40 | 109.5° | 109.5° |
| H39 | C28 | H41 | 109.5° | 109.4° |
| H40 | C28 | H41 | 109.4° | 109.5° |
| O5 | P1 | O6 | 112.5° | 109.5° |
| O5 | P1 | O7 | 102.4° | 109.5° |
| O5 | P1 | O8 | 103.1° | 109.5° |
| O6 | P1 | O7 | 114.6° | 109.5° |
| O6 | P1 | O8 | 112.1° | 109.4° |
| O7 | P1 | O8 | 111.2° | 109.5° |
| P1 | O7 | H42 | 109.5° | 114.0° |
| P1 | O8 | H43 | 109.5° | 114.0° |
| O9 | C29 | N6 | 121.6° | 120.0° |
| H44 | N6 | H45 | 120.0° | 120.0° |
| H44 | N6 | C29 | 120.0° | 120.0° |
| H45 | N6 | C29 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.9° | 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 | C4 | 6.4° | 0.0° |
| O1 | C1 | N1 | H4 | 173.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C4 | 173.6° | 179.7° |
| C2 | C1 | N1 | H4 | 6.4° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H1 | C2 | C1 | N1 | 179.9° | 89.8° |
| H2 | C2 | C1 | N1 | 60.0° | 30.3° |
| H3 | C2 | C1 | N1 | 59.9° | 150.3° |
| O2 | C3 | C4 | N4 | 179.7° | 179.9° |
| O2 | C3 | C4 | N1 | 8.8° | 19.9° |
| O2 | C3 | C4 | C5 | 117.4° | 100.0° |
| O2 | C3 | C4 | H5 | 126.6° | 139.9° |
| O2 | C3 | N4 | C23 | 0.6° | 0.1° |
| O2 | C3 | N4 | H31 | 179.4° | 180.0° |
| C3 | C4 | N1 | C5 | 123.1° | 119.9° |
| C3 | C4 | N1 | H5 | 117.4° | 120.0° |
| C3 | C4 | N1 | H4 | 24.3° | 120.1° |
| C3 | C4 | C5 | H5 | 116.2° | 120.1° |
| C3 | C4 | C5 | C6 | 75.5° | 175.0° |
| C3 | C4 | C5 | H6 | 44.9° | 64.9° |
| C3 | C4 | C5 | H7 | 164.2° | 55.0° |
| C4 | C3 | N4 | C23 | 179.1° | 180.0° |
| C4 | C3 | N4 | H31 | 0.9° | 0.1° |
| C3 | C4 | N1 | C1 | 155.7° | 59.9° |
| C4 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C4 | C5 | H5 | 120.1° | 120.0° |
| N1 | C4 | C5 | C6 | 48.3° | 65.0° |
| N1 | C4 | C5 | H6 | 168.6° | 55.0° |
| N1 | C4 | C5 | H7 | 72.1° | 175.0° |
| N1 | C4 | C3 | N4 | 171.0° | 160.0° |
| H4 | N1 | C4 | C5 | 98.8° | 120.0° |
| H4 | N1 | C4 | H5 | 141.7° | 0.0° |
| C4 | C5 | C6 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | H7 | 120.4° | 120.0° |
| C4 | C5 | H6 | H7 | 118.9° | 120.0° |
| C4 | C5 | C6 | C21 | 59.8° | 84.7° |
| C4 | C5 | C6 | N2 | 120.4° | 95.0° |
| C5 | C4 | N1 | C1 | 81.2° | 60.0° |
| C5 | C4 | C3 | N4 | 62.8° | 80.1° |
| H5 | C4 | C5 | C6 | 168.4° | 55.0° |
| H5 | C4 | C5 | H6 | 71.3° | 175.0° |
| H5 | C4 | C5 | H7 | 48.0° | 65.0° |
| H5 | C4 | N1 | C1 | 38.3° | 180.0° |
| H5 | C4 | C3 | N4 | 53.1° | 40.0° |
| C6 | C5 | H6 | H7 | 118.9° | 120.0° |
| C5 | C6 | C21 | N2 | 179.8° | 179.8° |
| C5 | C6 | N2 | C7 | 1.1° | 0.0° |
| C5 | C6 | N2 | C22 | 179.2° | 180.0° |
| C5 | C6 | C21 | N3 | 175.3° | 179.9° |
| C5 | C6 | C21 | H29 | 4.7° | 0.1° |
| H6 | C5 | C6 | C21 | 60.5° | 35.3° |
| H6 | C5 | C6 | N2 | 119.3° | 145.0° |
| H7 | C5 | C6 | C21 | 179.8° | 155.3° |
| H7 | C5 | C6 | N2 | 0.0° | 25.0° |
| C21 | C6 | N2 | C7 | 178.7° | 179.8° |
| C21 | C6 | N2 | C22 | 0.9° | 0.2° |
| C6 | C21 | N3 | H29 | 180.0° | 179.9° |
| C6 | C21 | N3 | C22 | 8.4° | 0.1° |
| C6 | N2 | C7 | C22 | 179.6° | 180.0° |
| C6 | N2 | C7 | C8 | 170.4° | 85.0° |
| C6 | N2 | C7 | H8 | 69.2° | 35.0° |
| C6 | N2 | C7 | H9 | 49.9° | 155.0° |
| N2 | C6 | C21 | N3 | 4.6° | 0.2° |
| N2 | C6 | C21 | H29 | 175.4° | 179.7° |
| C6 | N2 | C22 | N3 | 6.5° | 0.2° |
| C6 | N2 | C22 | H30 | 173.6° | 180.0° |
| N2 | C7 | C8 | H8 | 120.4° | 119.9° |
| N2 | C7 | C8 | H9 | 120.4° | 120.0° |
| N2 | C7 | H8 | H9 | 118.7° | 120.0° |
| N2 | C7 | C8 | C9 | 175.3° | 180.0° |
| N2 | C7 | C8 | H10 | 54.8° | 60.0° |
| N2 | C7 | C8 | H11 | 64.1° | 60.1° |
| C7 | N2 | C22 | N3 | 173.2° | 179.8° |
| C7 | N2 | C22 | H30 | 6.8° | 0.1° |
| C8 | C7 | H8 | H9 | 118.7° | 120.0° |
| C7 | C8 | C9 | H10 | 120.6° | 120.0° |
| C7 | C8 | C9 | H11 | 120.5° | 120.0° |
| C7 | C8 | H10 | H11 | 118.3° | 120.0° |
| C7 | C8 | C9 | C10 | 68.4° | 180.0° |
| C7 | C8 | C9 | H12 | 52.5° | 60.0° |
| C7 | C8 | C9 | H13 | 170.7° | 60.0° |
| C8 | C7 | N2 | C22 | 10.0° | 95.0° |
| H8 | C7 | C8 | C9 | 64.2° | 60.0° |
| H8 | C7 | C8 | H10 | 175.2° | 60.0° |
| H8 | C7 | C8 | H11 | 56.3° | 180.0° |
| H8 | C7 | N2 | C22 | 110.4° | 145.0° |
| H9 | C7 | C8 | C9 | 54.9° | 60.0° |
| H9 | C7 | C8 | H10 | 65.7° | 180.0° |
| H9 | C7 | C8 | H11 | 175.5° | 60.0° |
| H9 | C7 | N2 | C22 | 130.5° | 25.0° |
| C9 | C8 | H10 | H11 | 118.3° | 120.0° |
| C8 | C9 | C10 | H12 | 120.9° | 120.0° |
| C8 | C9 | C10 | H13 | 120.9° | 120.0° |
| C8 | C9 | H12 | H13 | 117.3° | 120.0° |
| C8 | C9 | C10 | C11 | 178.3° | 180.0° |
| C8 | C9 | C10 | H14 | 57.9° | 60.0° |
| C8 | C9 | C10 | H15 | 61.2° | 60.0° |
| H10 | C8 | C9 | C10 | 171.0° | 60.0° |
| H10 | C8 | C9 | H12 | 68.1° | 180.0° |
| H10 | C8 | C9 | H13 | 50.2° | 60.0° |
| H11 | C8 | C9 | C10 | 52.1° | 60.0° |
| H11 | C8 | C9 | H12 | 173.0° | 60.0° |
| H11 | C8 | C9 | H13 | 68.7° | 180.0° |
| C10 | C9 | H12 | H13 | 117.3° | 120.0° |
| C9 | C10 | C11 | H14 | 120.4° | 120.0° |
| C9 | C10 | C11 | H15 | 120.4° | 120.0° |
| C9 | C10 | H14 | H15 | 118.7° | 120.0° |
| C9 | C10 | C11 | C12 | 175.8° | 180.0° |
| C9 | C10 | C11 | H16 | 63.4° | 60.0° |
| C9 | C10 | C11 | H17 | 54.9° | 60.0° |
| H12 | C9 | C10 | C11 | 60.8° | 60.0° |
| H12 | C9 | C10 | H14 | 178.8° | 180.0° |
| H12 | C9 | C10 | H15 | 59.7° | 60.0° |
| H13 | C9 | C10 | C11 | 57.5° | 60.0° |
| H13 | C9 | C10 | H14 | 63.0° | 60.0° |
| H13 | C9 | C10 | H15 | 177.9° | 180.0° |
| C11 | C10 | H14 | H15 | 118.8° | 120.0° |
| C10 | C11 | C12 | H16 | 120.9° | 120.0° |
| C10 | C11 | C12 | H17 | 120.9° | 120.0° |
| C10 | C11 | H16 | H17 | 117.2° | 120.0° |
| C10 | C11 | C12 | C13 | 61.9° | 180.0° |
| C10 | C11 | C12 | H18 | 177.3° | 60.1° |
| C10 | C11 | C12 | H19 | 58.9° | 60.0° |
| H14 | C10 | C11 | C12 | 55.3° | 60.0° |
| H14 | C10 | C11 | H16 | 176.2° | 180.0° |
| H14 | C10 | C11 | H17 | 65.5° | 60.0° |
| H15 | C10 | C11 | C12 | 63.8° | 60.0° |
| H15 | C10 | C11 | H16 | 57.0° | 60.0° |
| H15 | C10 | C11 | H17 | 175.3° | 180.0° |
| C12 | C11 | H16 | H17 | 117.2° | 120.0° |
| C11 | C12 | C13 | H18 | 120.8° | 120.0° |
| C11 | C12 | C13 | H19 | 120.8° | 120.0° |
| C11 | C12 | H18 | H19 | 117.5° | 120.1° |
| C11 | C12 | C13 | C14 | 174.2° | 180.0° |
| C11 | C12 | C13 | H20 | 65.3° | 60.0° |
| C11 | C12 | C13 | H21 | 53.7° | 60.0° |
| H16 | C11 | C12 | C13 | 58.9° | 60.0° |
| H16 | C11 | C12 | H18 | 61.9° | 180.0° |
| H16 | C11 | C12 | H19 | 179.7° | 60.0° |
| H17 | C11 | C12 | C13 | 177.2° | 60.0° |
| H17 | C11 | C12 | H18 | 56.4° | 59.9° |
| H17 | C11 | C12 | H19 | 62.0° | 180.0° |
| C13 | C12 | H18 | H19 | 117.5° | 120.0° |
| C12 | C13 | C14 | H20 | 120.5° | 120.0° |
| C12 | C13 | C14 | H21 | 120.5° | 120.1° |
| C12 | C13 | H20 | H21 | 118.5° | 120.0° |
| C12 | C13 | C14 | C15 | 64.3° | 180.0° |
| C12 | C13 | C14 | H22 | 56.3° | 60.0° |
| C12 | C13 | C14 | H23 | 175.1° | 59.9° |
| H18 | C12 | C13 | C14 | 53.4° | 60.0° |
| H18 | C12 | C13 | H20 | 173.9° | 180.0° |
| H18 | C12 | C13 | H21 | 67.1° | 60.0° |
| H19 | C12 | C13 | C14 | 65.0° | 60.0° |
| H19 | C12 | C13 | H20 | 55.5° | 60.0° |
| H19 | C12 | C13 | H21 | 174.5° | 180.0° |
| C14 | C13 | H20 | H21 | 118.4° | 120.0° |
| C13 | C14 | C15 | H22 | 120.6° | 120.0° |
| C13 | C14 | C15 | H23 | 120.6° | 120.0° |
| C13 | C14 | H22 | H23 | 118.1° | 120.0° |
| C13 | C14 | C15 | C20 | 94.3° | 90.0° |
| C13 | C14 | C15 | C16 | 85.5° | 89.7° |
| H20 | C13 | C14 | C15 | 175.2° | 60.0° |
| H20 | C13 | C14 | H22 | 64.2° | 180.0° |
| H20 | C13 | C14 | H23 | 54.6° | 60.0° |
| H21 | C13 | C14 | C15 | 56.2° | 59.9° |
| H21 | C13 | C14 | H22 | 176.8° | 60.0° |
| H21 | C13 | C14 | H23 | 64.4° | 180.0° |
| C15 | C14 | H22 | H23 | 118.1° | 120.0° |
| C14 | C15 | C20 | C16 | 179.9° | 179.7° |
| C14 | C15 | C16 | C17 | 178.9° | 180.0° |
| C14 | C15 | C16 | H24 | 1.1° | 0.0° |
| C14 | C15 | C20 | C19 | 179.2° | 179.8° |
| C14 | C15 | C20 | H28 | 0.8° | 0.0° |
| H22 | C14 | C15 | C20 | 26.3° | 30.0° |
| H22 | C14 | C15 | C16 | 153.9° | 150.3° |
| H23 | C14 | C15 | C20 | 145.0° | 150.0° |
| H23 | C14 | C15 | C16 | 35.1° | 30.3° |
| C20 | C15 | C16 | C17 | 1.0° | 0.3° |
| C20 | C15 | C16 | H24 | 179.0° | 179.7° |
| C15 | C20 | C19 | C18 | 0.6° | 0.6° |
| C15 | C20 | C19 | H28 | 180.0° | 179.7° |
| C15 | C20 | C19 | H27 | 179.3° | 179.7° |
| C15 | C16 | C17 | H24 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H25 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 0.6° | 0.6° |
| C16 | C15 | C20 | H28 | 179.4° | 179.7° |
| C16 | C17 | C18 | H25 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.0° |
| C16 | C17 | C18 | H26 | 178.7° | 179.9° |
| H24 | C16 | C17 | C18 | 180.0° | 180.0° |
| H24 | C16 | C17 | H25 | 0.0° | 0.0° |
| C17 | C18 | C19 | H26 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.6° | 0.3° |
| C17 | C18 | C19 | H27 | 178.4° | 180.0° |
| H25 | C17 | C18 | C19 | 178.7° | 179.9° |
| H25 | C17 | C18 | H26 | 1.3° | 0.0° |
| C18 | C19 | C20 | H27 | 180.0° | 179.7° |
| C18 | C19 | C20 | H28 | 179.4° | 179.7° |
| H26 | C18 | C19 | C20 | 178.4° | 179.8° |
| H26 | C18 | C19 | H27 | 1.6° | 0.1° |
| H27 | C19 | C20 | H28 | 0.7° | 0.0° |
| N2 | C22 | N3 | C21 | 9.1° | 0.0° |
| N2 | C22 | N3 | H30 | 180.0° | 179.9° |
| C21 | N3 | C22 | H30 | 171.0° | 179.9° |
| H29 | C21 | N3 | C22 | 171.6° | 179.8° |
| C23 | N4 | H31 | C3 | 180.0° | 179.9° |
| N4 | C23 | C24 | C25 | 121.7° | 120.0° |
| N4 | C23 | C24 | H32 | 119.8° | 120.0° |
| N4 | C23 | C25 | H32 | 119.6° | 119.9° |
| N4 | C23 | C24 | O3 | 0.9° | 0.0° |
| N4 | C23 | C25 | O4 | 58.6° | 65.0° |
| N4 | C23 | C25 | H33 | 178.9° | 175.0° |
| N4 | C23 | C25 | H34 | 61.8° | 55.0° |
| N4 | C23 | C24 | N5 | 179.2° | 179.9° |
| H31 | N4 | C23 | C24 | 108.0° | 25.0° |
| H31 | N4 | C23 | C25 | 13.8° | 95.0° |
| H31 | N4 | C23 | H32 | 132.7° | 145.0° |
| C24 | C23 | C25 | H32 | 118.5° | 120.1° |
| C23 | C24 | O3 | N5 | 179.9° | 179.9° |
| C24 | C23 | C25 | O4 | 63.3° | 55.0° |
| C24 | C23 | C25 | H33 | 57.0° | 65.0° |
| C24 | C23 | C25 | H34 | 176.4° | 175.0° |
| C23 | C24 | N5 | C26 | 163.2° | 180.0° |
| C23 | C24 | N5 | H36 | 16.7° | 0.1° |
| C24 | C23 | N4 | C3 | 71.9° | 155.0° |
| C25 | C23 | C24 | O3 | 120.9° | 120.0° |
| C23 | C25 | O4 | H33 | 120.3° | 120.0° |
| C23 | C25 | O4 | H34 | 120.3° | 120.0° |
| C23 | C25 | H33 | H34 | 119.0° | 120.0° |
| C23 | C25 | O4 | H35 | 180.0° | 180.0° |
| C25 | C23 | N4 | C3 | 166.2° | 85.0° |
| C25 | C23 | C24 | N5 | 59.0° | 60.0° |
| H32 | C23 | C24 | O3 | 120.7° | 120.0° |
| H32 | C23 | C25 | O4 | 178.2° | 175.1° |
| H32 | C23 | C25 | H33 | 61.5° | 55.1° |
| H32 | C23 | C25 | H34 | 57.8° | 64.9° |
| H32 | C23 | N4 | C3 | 47.3° | 34.9° |
| H32 | C23 | C24 | N5 | 59.4° | 60.1° |
| O3 | C24 | N5 | C26 | 16.9° | 0.1° |
| O3 | C24 | N5 | H36 | 163.2° | 180.0° |
| O4 | C25 | H33 | H34 | 119.0° | 120.0° |
| H33 | C25 | O4 | H35 | 59.7° | 59.9° |
| H34 | C25 | O4 | H35 | 59.7° | 60.0° |
| C26 | N5 | H36 | C24 | 180.0° | 179.9° |
| N5 | C26 | C27 | C29 | 117.8° | 120.0° |
| N5 | C26 | C27 | H37 | 123.5° | 120.0° |
| N5 | C26 | C29 | H37 | 120.5° | 120.0° |
| N5 | C26 | C27 | C28 | 174.9° | 55.0° |
| N5 | C26 | C27 | O5 | 55.6° | 64.9° |
| N5 | C26 | C27 | H38 | 63.0° | 175.0° |
| N5 | C26 | C29 | O9 | 47.9° | 0.0° |
| N5 | C26 | C29 | N6 | 132.3° | 180.0° |
| H36 | N5 | C26 | C27 | 7.5° | 24.9° |
| H36 | N5 | C26 | C29 | 109.7° | 95.1° |
| H36 | N5 | C26 | H37 | 130.4° | 145.0° |
| C27 | C26 | C29 | H37 | 118.5° | 120.0° |
| C26 | C27 | C28 | O5 | 115.6° | 120.0° |
| C26 | C27 | C28 | H38 | 121.9° | 120.0° |
| C26 | C27 | O5 | H38 | 117.7° | 120.1° |
| C26 | C27 | C28 | H39 | 180.0° | 60.0° |
| C26 | C27 | C28 | H40 | 60.0° | 180.0° |
| C26 | C27 | C28 | H41 | 60.0° | 60.0° |
| C26 | C27 | O5 | P1 | 114.0° | 120.0° |
| C27 | C26 | C29 | O9 | 73.1° | 120.0° |
| C27 | C26 | N5 | C24 | 172.4° | 155.0° |
| C27 | C26 | C29 | N6 | 106.7° | 60.0° |
| C29 | C26 | C27 | C28 | 67.3° | 175.0° |
| C29 | C26 | C27 | O5 | 173.4° | 55.1° |
| C29 | C26 | C27 | H38 | 54.8° | 65.0° |
| C26 | C29 | O9 | N6 | 179.8° | 180.0° |
| C26 | C29 | N6 | H44 | 179.9° | 0.0° |
| C26 | C29 | N6 | H45 | 0.2° | 180.0° |
| C29 | C26 | N5 | C24 | 70.4° | 85.0° |
| H37 | C26 | C27 | C28 | 51.4° | 65.0° |
| H37 | C26 | C27 | O5 | 67.9° | 175.0° |
| H37 | C26 | C27 | H38 | 173.5° | 54.9° |
| H37 | C26 | C29 | O9 | 168.4° | 120.0° |
| H37 | C26 | N5 | C24 | 49.6° | 34.9° |
| H37 | C26 | C29 | N6 | 11.8° | 60.0° |
| C28 | C27 | O5 | H38 | 122.0° | 120.0° |
| C27 | C28 | H39 | H40 | 120.0° | 120.0° |
| C27 | C28 | H39 | H41 | 120.0° | 120.0° |
| C27 | C28 | H40 | H41 | 120.0° | 120.0° |
| C28 | C27 | O5 | P1 | 125.6° | 120.0° |
| O5 | C27 | C28 | H39 | 64.5° | 60.0° |
| O5 | C27 | C28 | H40 | 175.5° | 60.0° |
| O5 | C27 | C28 | H41 | 55.6° | 180.0° |
| C27 | O5 | P1 | O6 | 50.4° | 55.0° |
| C27 | O5 | P1 | O7 | 173.9° | 65.0° |
| C27 | O5 | P1 | O8 | 70.5° | 175.0° |
| H38 | C27 | C28 | H39 | 58.1° | 179.9° |
| H38 | C27 | C28 | H40 | 61.9° | 60.0° |
| H38 | C27 | C28 | H41 | 178.2° | 60.0° |
| H38 | C27 | O5 | P1 | 3.6° | 0.0° |
| H39 | C28 | H40 | H41 | 120.0° | 119.9° |
| O5 | P1 | O6 | O7 | 116.4° | 120.0° |
| O5 | P1 | O6 | O8 | 115.6° | 120.0° |
| O5 | P1 | O7 | O8 | 109.5° | 120.0° |
| O5 | P1 | O7 | H42 | 122.0° | 60.0° |
| O5 | P1 | O8 | H43 | 121.2° | 180.0° |
| O6 | P1 | O7 | O8 | 128.4° | 120.0° |
| O6 | P1 | O7 | H42 | 0.0° | 180.0° |
| O6 | P1 | O8 | H43 | 0.0° | 60.0° |
| O7 | P1 | O8 | H43 | 129.8° | 60.0° |
| O8 | P1 | O7 | H42 | 128.4° | 60.0° |
| O9 | C29 | N6 | H44 | 0.0° | 180.0° |
| O9 | C29 | N6 | H45 | 180.0° | 0.0° |
| H44 | N6 | H45 | C29 | 179.9° | 180.0° |
