PRD_000565
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C6 | sing | 1.46Å | 1.45Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O3 | C7 | doub | 1.21Å | 1.22Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | N3 | sing | 1.35Å | 1.32Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| F1 | C30 | sing | 1.40Å | 1.38Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| O1 | C4 | sing | 1.43Å | 1.44Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | C15 | sing | 1.47Å | 1.45Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | C3 | sing | 1.53Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N4 | C21 | sing | 1.46Å | 1.44Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| C5 | O2 | doub | 1.22Å | 1.24Å | |
| N5 | C32 | sing | 1.47Å | 1.47Å | |
| O5 | C29 | sing | 1.43Å | 1.43Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | C31 | doub | 1.21Å | 1.27Å | |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | N4 | sing | 1.35Å | 1.33Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C15 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C21 | C29 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C24 | sing | 1.53Å | 1.54Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | C25 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | F2 | sing | 1.40Å | 1.35Å | |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C30 | C31 | sing | 1.51Å | 1.55Å | |
| C31 | N5 | sing | 1.35Å | 1.34Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H51 | sing | 1.09Å | 1.10Å | |
| N5 | H48 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N2 | HN2 | 120.5° | 120.0° |
| N2 | C6 | C8 | 111.2° | 109.4° |
| N2 | C6 | H6 | 107.2° | 109.5° |
| N2 | C6 | C7 | 111.1° | 109.5° |
| C6 | N2 | C5 | 119.0° | 119.9° |
| HN2 | N2 | C5 | 120.5° | 120.0° |
| O3 | C7 | C6 | 123.2° | 120.0° |
| O3 | C7 | N3 | 125.1° | 120.0° |
| C8 | C6 | H6 | 108.8° | 109.5° |
| C8 | C6 | C7 | 109.6° | 109.5° |
| C6 | C8 | C9 | 115.1° | 109.5° |
| C6 | C8 | H8 | 107.6° | 109.5° |
| C6 | C8 | H8A | 107.6° | 109.4° |
| H6 | C6 | C7 | 108.9° | 109.5° |
| C6 | C7 | N3 | 111.7° | 120.0° |
| C7 | N3 | C15 | 124.4° | 120.0° |
| C7 | N3 | HN3 | 117.8° | 120.0° |
| C9 | C8 | H8 | 107.7° | 109.5° |
| C9 | C8 | H8A | 107.6° | 109.4° |
| C8 | C9 | C11 | 121.8° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| H8 | C8 | H8A | 111.2° | 109.5° |
| C11 | C9 | C10 | 117.4° | 120.0° |
| C9 | C11 | C13 | 122.8° | 120.0° |
| C9 | C11 | H11 | 118.6° | 120.0° |
| C9 | C10 | C12 | 121.1° | 119.9° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C12 | C10 | H10 | 119.5° | 120.1° |
| C10 | C12 | C14 | 120.7° | 120.1° |
| C10 | C12 | H12 | 119.6° | 119.9° |
| C13 | C11 | H11 | 118.6° | 120.0° |
| C11 | C13 | H13 | 120.8° | 120.0° |
| C11 | C13 | C14 | 118.4° | 120.0° |
| C14 | C12 | H12 | 119.7° | 120.0° |
| C12 | C14 | C13 | 119.6° | 120.0° |
| C12 | C14 | H14 | 120.2° | 120.0° |
| H13 | C13 | C14 | 120.8° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| O1 | C1 | C2 | 112.3° | 109.2° |
| O1 | C1 | H1 | 108.5° | 109.5° |
| O1 | C1 | H1A | 108.6° | 109.6° |
| C1 | O1 | C4 | 110.4° | 114.2° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H1A | 108.5° | 109.5° |
| C1 | C2 | N1 | 112.6° | 108.4° |
| C1 | C2 | H2 | 108.5° | 109.7° |
| C1 | C2 | H2A | 108.5° | 109.6° |
| H1 | C1 | H1A | 110.4° | 109.6° |
| F1 | C30 | F2 | 98.5° | 109.5° |
| F1 | C30 | C29 | 111.1° | 109.5° |
| F1 | C30 | C31 | 106.1° | 109.5° |
| C5 | N1 | C2 | 119.6° | 120.9° |
| C5 | N1 | C3 | 117.0° | 121.0° |
| N1 | C5 | N2 | 116.7° | 119.9° |
| N1 | C5 | O2 | 123.3° | 120.0° |
| O1 | C4 | C3 | 113.8° | 109.2° |
| O1 | C4 | H4 | 108.1° | 109.6° |
| O1 | C4 | H4A | 108.0° | 109.5° |
| N1 | C2 | H2 | 108.4° | 109.7° |
| N1 | C2 | H2A | 108.4° | 109.7° |
| C2 | N1 | C3 | 119.1° | 118.0° |
| H2 | C2 | H2A | 110.5° | 109.7° |
| N1 | C3 | H3 | 106.0° | 109.7° |
| N1 | C3 | H3A | 106.0° | 109.7° |
| N1 | C3 | C4 | 120.3° | 108.4° |
| H3 | C3 | H3A | 112.7° | 109.7° |
| H3 | C3 | C4 | 106.0° | 109.7° |
| H3A | C3 | C4 | 106.0° | 109.7° |
| C15 | N3 | HN3 | 117.8° | 120.0° |
| N3 | C15 | C16 | 108.3° | 109.4° |
| N3 | C15 | H15 | 109.5° | 109.5° |
| N3 | C15 | C17 | 110.3° | 109.5° |
| C3 | C4 | H4 | 108.1° | 109.6° |
| C3 | C4 | H4A | 108.0° | 109.5° |
| H4 | C4 | H4A | 110.9° | 109.5° |
| C21 | N4 | HN4 | 115.7° | 120.0° |
| C21 | N4 | C16 | 128.7° | 120.0° |
| N4 | C21 | C29 | 116.2° | 109.5° |
| N4 | C21 | C22 | 110.4° | 109.4° |
| N4 | C21 | H21 | 103.8° | 109.5° |
| HN4 | N4 | C16 | 115.6° | 120.0° |
| N2 | C5 | O2 | 119.2° | 120.1° |
| C32 | N5 | C31 | 120.0° | 120.0° |
| N5 | C32 | H32 | 109.5° | 109.5° |
| N5 | C32 | H32A | 109.5° | 109.4° |
| N5 | C32 | H51 | 109.5° | 109.5° |
| C32 | N5 | H48 | 120.0° | 120.0° |
| C29 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C29 | C21 | 113.1° | 109.5° |
| O5 | C29 | H29 | 111.3° | 109.5° |
| O5 | C29 | C30 | 107.8° | 109.5° |
| O6 | C31 | C30 | 110.5° | 120.0° |
| O6 | C31 | N5 | 116.7° | 119.9° |
| C16 | C15 | H15 | 111.0° | 109.5° |
| C15 | C16 | N4 | 119.3° | 120.0° |
| C15 | C16 | O4 | 116.3° | 120.0° |
| C16 | C15 | C17 | 108.7° | 109.4° |
| H15 | C15 | C17 | 109.0° | 109.5° |
| N4 | C16 | O4 | 123.9° | 120.0° |
| C15 | C17 | H17 | 110.2° | 109.5° |
| C15 | C17 | H17A | 110.3° | 109.5° |
| C15 | C17 | C18 | 107.2° | 109.4° |
| H17 | C17 | H17A | 108.7° | 109.5° |
| H17 | C17 | C18 | 110.2° | 109.5° |
| H17A | C17 | C18 | 110.2° | 109.5° |
| C17 | C18 | H18 | 108.1° | 109.5° |
| C17 | C18 | H18A | 108.1° | 109.5° |
| C17 | C18 | C19 | 113.7° | 109.4° |
| H18 | C18 | H18A | 110.8° | 109.5° |
| H18 | C18 | C19 | 108.1° | 109.5° |
| H18A | C18 | C19 | 108.1° | 109.5° |
| C18 | C19 | C20 | 102.4° | 109.4° |
| C18 | C19 | H19 | 111.9° | 109.5° |
| C18 | C19 | H19A | 111.9° | 109.5° |
| C20 | C19 | H19 | 111.9° | 109.4° |
| C20 | C19 | H19A | 111.9° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.4° | 109.5° |
| C19 | C20 | H20B | 109.5° | 109.4° |
| H19 | C19 | H19A | 106.9° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| C29 | C21 | C22 | 109.2° | 109.4° |
| C29 | C21 | H21 | 105.3° | 109.5° |
| C21 | C29 | H29 | 100.5° | 109.5° |
| C21 | C29 | C30 | 117.1° | 109.4° |
| C22 | C21 | H21 | 111.7° | 109.5° |
| C21 | C22 | H22 | 107.1° | 109.4° |
| C21 | C22 | H22A | 107.1° | 109.5° |
| C21 | C22 | C23 | 116.9° | 109.4° |
| H22 | C22 | H22A | 111.8° | 109.5° |
| H22 | C22 | C23 | 107.1° | 109.5° |
| H22A | C22 | C23 | 107.1° | 109.5° |
| C22 | C23 | C24 | 114.4° | 109.4° |
| C22 | C23 | C25 | 111.2° | 109.5° |
| C22 | C23 | H23 | 106.7° | 109.5° |
| C24 | C23 | C25 | 114.6° | 109.5° |
| C24 | C23 | H23 | 102.5° | 109.5° |
| C23 | C24 | H24 | 109.7° | 109.5° |
| C23 | C24 | H24A | 109.7° | 109.5° |
| C23 | C24 | C26 | 108.7° | 109.4° |
| C25 | C23 | H23 | 106.4° | 109.5° |
| C23 | C25 | H25 | 108.5° | 109.5° |
| C23 | C25 | H25A | 108.5° | 109.5° |
| C23 | C25 | C27 | 112.5° | 109.5° |
| H24 | C24 | H24A | 109.2° | 109.5° |
| H24 | C24 | C26 | 109.8° | 109.4° |
| H24A | C24 | C26 | 109.8° | 109.5° |
| H25 | C25 | H25A | 110.4° | 109.5° |
| H25 | C25 | C27 | 108.5° | 109.4° |
| H25A | C25 | C27 | 108.5° | 109.4° |
| C24 | C26 | C28 | 109.5° | 109.5° |
| C24 | C26 | H26 | 109.5° | 109.4° |
| C24 | C26 | H26A | 109.4° | 109.5° |
| C28 | C26 | H26 | 109.5° | 109.5° |
| C28 | C26 | H26A | 109.5° | 109.5° |
| C26 | C28 | C27 | 111.8° | 109.5° |
| C26 | C28 | H28 | 108.7° | 109.5° |
| C26 | C28 | H28A | 108.7° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| C25 | C27 | C28 | 110.0° | 109.4° |
| C25 | C27 | H27 | 109.3° | 109.5° |
| C25 | C27 | H27A | 109.3° | 109.5° |
| C28 | C27 | H27 | 109.3° | 109.4° |
| C28 | C27 | H27A | 109.3° | 109.5° |
| C27 | C28 | H28 | 108.7° | 109.5° |
| C27 | C28 | H28A | 108.7° | 109.4° |
| H27 | C27 | H27A | 109.7° | 109.5° |
| H28 | C28 | H28A | 110.2° | 109.5° |
| H29 | C29 | C30 | 106.7° | 109.5° |
| F2 | C30 | C29 | 116.8° | 109.5° |
| F2 | C30 | C31 | 105.2° | 109.4° |
| C29 | C30 | C31 | 117.1° | 109.5° |
| C30 | C31 | N5 | 114.1° | 120.0° |
| C31 | N5 | H48 | 120.0° | 120.0° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H32 | C32 | H51 | 109.5° | 109.4° |
| H32A | C32 | H51 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N2 | HN2 | C5 | 180.0° | 179.8° |
| N2 | C6 | C7 | O3 | 38.8° | 0.0° |
| N2 | C6 | C8 | H6 | 117.9° | 120.0° |
| N2 | C6 | C8 | C7 | 123.2° | 120.0° |
| N2 | C6 | H6 | C7 | 120.3° | 120.0° |
| N2 | C6 | C7 | N3 | 141.8° | 180.0° |
| N2 | C6 | C8 | C9 | 61.2° | 65.1° |
| N2 | C6 | C8 | H8 | 58.9° | 55.0° |
| N2 | C6 | C8 | H8A | 178.8° | 175.0° |
| C6 | N2 | C5 | N1 | 169.3° | 175.5° |
| C6 | N2 | C5 | O2 | 0.9° | 4.5° |
| HN2 | N2 | C6 | C8 | 21.7° | 95.0° |
| HN2 | N2 | C6 | H6 | 140.5° | 145.1° |
| HN2 | N2 | C6 | C7 | 100.6° | 25.0° |
| HN2 | N2 | C5 | N1 | 10.7° | 4.3° |
| HN2 | N2 | C5 | O2 | 179.1° | 175.8° |
| O3 | C7 | C6 | C8 | 84.4° | 120.0° |
| O3 | C7 | C6 | H6 | 156.7° | 120.0° |
| O3 | C7 | C6 | N3 | 179.4° | 180.0° |
| O3 | C7 | N3 | C15 | 4.6° | 0.0° |
| O3 | C7 | N3 | HN3 | 175.4° | 180.0° |
| C8 | C6 | H6 | C7 | 119.4° | 120.0° |
| C8 | C6 | C7 | N3 | 95.0° | 60.0° |
| C6 | C8 | C9 | H8 | 120.0° | 120.0° |
| C6 | C8 | C9 | H8A | 120.0° | 119.9° |
| C6 | C8 | H8 | H8A | 117.7° | 120.0° |
| C6 | C8 | C9 | C11 | 84.7° | 90.0° |
| C6 | C8 | C9 | C10 | 95.7° | 89.7° |
| C8 | C6 | N2 | C5 | 158.3° | 85.3° |
| H6 | C6 | C7 | N3 | 23.9° | 60.0° |
| H6 | C6 | C8 | C9 | 56.7° | 54.9° |
| H6 | C6 | C8 | H8 | 176.7° | 175.0° |
| H6 | C6 | C8 | H8A | 63.3° | 65.0° |
| H6 | C6 | N2 | C5 | 39.4° | 34.7° |
| C7 | C6 | C8 | C9 | 175.7° | 175.0° |
| C7 | C6 | C8 | H8 | 64.3° | 64.9° |
| C7 | C6 | C8 | H8A | 55.7° | 55.0° |
| C6 | C7 | N3 | C15 | 174.8° | 180.0° |
| C6 | C7 | N3 | HN3 | 5.2° | 0.0° |
| C7 | C6 | N2 | C5 | 79.4° | 154.8° |
| C7 | N3 | C15 | HN3 | 180.0° | 180.0° |
| C7 | N3 | C15 | C16 | 127.0° | 155.0° |
| C7 | N3 | C15 | H15 | 5.8° | 35.1° |
| C7 | N3 | C15 | C17 | 114.1° | 85.0° |
| C9 | C8 | H8 | H8A | 117.7° | 120.0° |
| C8 | C9 | C11 | C10 | 179.6° | 179.7° |
| C8 | C9 | C10 | C12 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 0.2° | 0.0° |
| C8 | C9 | C11 | C13 | 179.4° | 180.0° |
| C8 | C9 | C11 | H11 | 0.5° | 0.0° |
| H8 | C8 | C9 | C11 | 155.3° | 30.0° |
| H8 | C8 | C9 | C10 | 24.3° | 150.3° |
| H8A | C8 | C9 | C11 | 35.3° | 150.1° |
| H8A | C8 | C9 | C10 | 144.3° | 30.3° |
| C11 | C9 | C10 | C12 | 0.1° | 0.3° |
| C11 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C11 | C13 | H11 | 180.0° | 180.0° |
| C9 | C11 | C13 | H13 | 179.7° | 180.0° |
| C9 | C11 | C13 | C14 | 0.4° | 0.1° |
| C9 | C10 | C12 | H10 | 180.0° | 180.0° |
| C10 | C9 | C11 | C13 | 0.2° | 0.3° |
| C10 | C9 | C11 | H11 | 179.9° | 179.7° |
| C9 | C10 | C12 | C14 | 0.3° | 0.1° |
| C9 | C10 | C12 | H12 | 179.8° | 180.0° |
| C10 | C12 | C14 | H12 | 180.0° | 180.0° |
| C10 | C12 | C14 | C13 | 0.1° | 0.2° |
| C10 | C12 | C14 | H14 | 180.0° | 180.0° |
| H10 | C10 | C12 | C14 | 179.7° | 180.0° |
| H10 | C10 | C12 | H12 | 0.2° | 0.0° |
| C11 | C13 | C14 | C12 | 0.2° | 0.2° |
| C11 | C13 | H13 | C14 | 180.0° | 179.9° |
| C11 | C13 | C14 | H14 | 179.7° | 180.0° |
| H11 | C11 | C13 | H13 | 0.3° | 0.0° |
| H11 | C11 | C13 | C14 | 179.7° | 179.9° |
| C12 | C14 | C13 | H13 | 179.8° | 179.7° |
| C12 | C14 | C13 | H14 | 180.0° | 179.8° |
| H12 | C12 | C14 | C13 | 180.0° | 179.8° |
| H12 | C12 | C14 | H14 | 0.0° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| O1 | C1 | C2 | H1 | 120.0° | 119.9° |
| O1 | C1 | C2 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1A | 118.9° | 120.2° |
| O1 | C1 | C2 | N1 | 44.8° | 52.3° |
| O1 | C1 | C2 | H2 | 164.8° | 172.0° |
| O1 | C1 | C2 | H2A | 75.2° | 67.4° |
| C1 | O1 | C4 | C3 | 43.3° | 62.6° |
| C1 | O1 | C4 | H4 | 163.3° | 177.4° |
| C1 | O1 | C4 | H4A | 76.7° | 57.3° |
| C2 | C1 | H1 | H1A | 118.8° | 120.1° |
| C1 | C2 | N1 | C5 | 152.2° | 129.5° |
| C2 | C1 | O1 | C4 | 66.5° | 62.6° |
| C1 | C2 | N1 | H2 | 120.0° | 119.7° |
| C1 | C2 | N1 | H2A | 120.0° | 119.7° |
| C1 | C2 | H2 | H2A | 118.8° | 120.5° |
| C1 | C2 | N1 | C3 | 3.8° | 50.6° |
| H1 | C1 | O1 | C4 | 53.6° | 57.3° |
| H1 | C1 | C2 | N1 | 75.2° | 67.6° |
| H1 | C1 | C2 | H2 | 44.8° | 52.1° |
| H1 | C1 | C2 | H2A | 164.8° | 172.7° |
| H1A | C1 | O1 | C4 | 173.6° | 177.5° |
| H1A | C1 | C2 | N1 | 164.8° | 172.3° |
| H1A | C1 | C2 | H2 | 75.2° | 68.0° |
| H1A | C1 | C2 | H2A | 44.8° | 52.5° |
| F1 | C30 | C29 | O5 | 73.7° | 65.0° |
| F1 | C30 | C31 | O6 | 13.1° | 144.9° |
| F1 | C30 | C29 | C21 | 55.2° | 55.0° |
| F1 | C30 | C29 | H29 | 166.8° | 175.0° |
| F1 | C30 | F2 | C29 | 118.9° | 120.0° |
| F1 | C30 | F2 | C31 | 109.3° | 120.0° |
| F1 | C30 | C29 | C31 | 122.1° | 120.0° |
| F1 | C30 | C31 | N5 | 120.9° | 35.0° |
| C5 | N1 | C2 | C3 | 156.0° | 179.9° |
| C5 | N1 | C2 | H2 | 32.2° | 9.8° |
| C5 | N1 | C2 | H2A | 87.8° | 110.8° |
| C5 | N1 | C3 | H3 | 54.2° | 9.8° |
| C5 | N1 | C3 | H3A | 65.8° | 110.8° |
| C5 | N1 | C3 | C4 | 174.2° | 129.5° |
| N1 | C5 | N2 | O2 | 170.1° | 180.0° |
| O1 | C4 | C3 | N1 | 3.1° | 52.3° |
| O1 | C4 | C3 | H3 | 123.2° | 172.0° |
| O1 | C4 | C3 | H3A | 116.9° | 67.5° |
| O1 | C4 | C3 | H4 | 120.0° | 120.0° |
| O1 | C4 | C3 | H4A | 120.0° | 119.9° |
| O1 | C4 | H4 | H4A | 118.2° | 120.1° |
| N1 | C2 | H2 | H2A | 118.7° | 120.6° |
| C2 | N1 | C3 | H3 | 102.4° | 170.3° |
| C2 | N1 | C3 | H3A | 137.6° | 69.1° |
| C2 | N1 | C3 | C4 | 17.6° | 50.6° |
| C2 | N1 | C5 | N2 | 173.1° | 175.0° |
| C2 | N1 | C5 | O2 | 3.4° | 5.0° |
| H2 | C2 | N1 | C3 | 123.8° | 170.3° |
| H2A | C2 | N1 | C3 | 116.2° | 69.1° |
| N1 | C3 | H3 | H3A | 115.6° | 120.6° |
| N1 | C3 | H3 | C4 | 128.9° | 118.9° |
| N1 | C3 | H3A | C4 | 128.9° | 119.0° |
| N1 | C3 | C4 | H4 | 123.2° | 172.3° |
| N1 | C3 | C4 | H4A | 116.8° | 67.6° |
| C3 | N1 | C5 | N2 | 30.4° | 5.1° |
| C3 | N1 | C5 | O2 | 159.9° | 175.0° |
| H3 | C3 | H3A | C4 | 115.5° | 120.5° |
| H3 | C3 | C4 | H4 | 116.8° | 68.0° |
| H3 | C3 | C4 | H4A | 3.2° | 52.1° |
| H3A | C3 | C4 | H4 | 3.1° | 52.5° |
| H3A | C3 | C4 | H4A | 123.1° | 172.6° |
| N3 | C15 | C16 | H15 | 120.2° | 120.0° |
| N3 | C15 | C16 | C17 | 119.8° | 120.0° |
| N3 | C15 | H15 | C17 | 120.7° | 120.1° |
| N3 | C15 | C16 | N4 | 109.2° | 180.0° |
| N3 | C15 | C16 | O4 | 78.0° | 0.0° |
| N3 | C15 | C17 | H17 | 41.8° | 54.9° |
| N3 | C15 | C17 | H17A | 78.2° | 175.0° |
| N3 | C15 | C17 | C18 | 161.8° | 65.0° |
| HN3 | N3 | C15 | C16 | 53.0° | 25.0° |
| HN3 | N3 | C15 | H15 | 174.1° | 145.0° |
| HN3 | N3 | C15 | C17 | 65.9° | 94.9° |
| C3 | C4 | H4 | H4A | 118.2° | 120.1° |
| C21 | N4 | HN4 | C16 | 180.0° | 179.9° |
| N4 | C21 | C29 | O5 | 51.4° | 59.9° |
| C21 | N4 | C16 | C15 | 178.2° | 175.0° |
| C21 | N4 | C16 | O4 | 9.5° | 5.0° |
| N4 | C21 | C29 | C22 | 125.7° | 119.9° |
| N4 | C21 | C29 | H21 | 114.3° | 120.0° |
| N4 | C21 | C22 | H21 | 115.0° | 120.0° |
| N4 | C21 | C22 | H22 | 66.1° | 54.4° |
| N4 | C21 | C22 | H22A | 173.9° | 65.6° |
| N4 | C21 | C22 | C23 | 53.9° | 174.4° |
| N4 | C21 | C29 | H29 | 170.1° | 180.0° |
| N4 | C21 | C29 | C30 | 74.9° | 60.0° |
| HN4 | N4 | C16 | C15 | 1.8° | 4.9° |
| HN4 | N4 | C16 | O4 | 170.4° | 175.1° |
| HN4 | N4 | C21 | C29 | 48.7° | 29.5° |
| HN4 | N4 | C21 | C22 | 76.4° | 90.4° |
| HN4 | N4 | C21 | H21 | 163.8° | 149.5° |
| C32 | N5 | C31 | O6 | 69.2° | 0.1° |
| C32 | N5 | C31 | C30 | 159.9° | 180.0° |
| C32 | N5 | C31 | H48 | 180.0° | 179.9° |
| N5 | C32 | H32 | H32A | 120.0° | 120.0° |
| N5 | C32 | H32 | H51 | 120.0° | 120.0° |
| N5 | C32 | H32A | H51 | 120.0° | 120.0° |
| O5 | C29 | C21 | H29 | 118.7° | 120.0° |
| O5 | C29 | C21 | C30 | 126.3° | 120.0° |
| O5 | C29 | C21 | C22 | 74.3° | 60.0° |
| O5 | C29 | C21 | H21 | 165.7° | 180.0° |
| O5 | C29 | H29 | C30 | 117.3° | 120.0° |
| O5 | C29 | C30 | F2 | 38.2° | 175.0° |
| O5 | C29 | C30 | C31 | 164.3° | 55.0° |
| HO5 | O5 | C29 | C21 | 180.0° | 60.0° |
| HO5 | O5 | C29 | H29 | 67.8° | 180.0° |
| HO5 | O5 | C29 | C30 | 48.8° | 60.0° |
| O6 | C31 | C30 | F2 | 116.8° | 95.0° |
| O6 | C31 | C30 | C29 | 111.6° | 24.9° |
| O6 | C31 | C30 | N5 | 133.9° | 179.9° |
| O6 | C31 | N5 | H48 | 110.8° | 180.0° |
| C16 | C15 | H15 | C17 | 119.8° | 120.0° |
| C15 | C16 | N4 | O4 | 172.2° | 180.0° |
| C16 | C15 | C17 | H17 | 160.4° | 65.0° |
| C16 | C15 | C17 | H17A | 40.3° | 55.0° |
| C16 | C15 | C17 | C18 | 79.6° | 175.0° |
| H15 | C15 | C16 | N4 | 11.1° | 60.0° |
| H15 | C15 | C16 | O4 | 161.7° | 120.0° |
| H15 | C15 | C17 | H17 | 78.4° | 175.0° |
| H15 | C15 | C17 | H17A | 161.5° | 65.0° |
| H15 | C15 | C17 | C18 | 41.5° | 55.0° |
| N4 | C16 | C15 | C17 | 131.0° | 60.0° |
| C16 | N4 | C21 | C29 | 131.2° | 150.5° |
| C16 | N4 | C21 | C22 | 103.6° | 89.6° |
| C16 | N4 | C21 | H21 | 16.2° | 30.5° |
| O4 | C16 | C15 | C17 | 41.8° | 120.0° |
| C15 | C17 | H17 | H17A | 121.0° | 120.0° |
| C15 | C17 | H17 | C18 | 118.1° | 119.9° |
| C15 | C17 | H17A | C18 | 118.1° | 119.9° |
| C15 | C17 | C18 | H18 | 50.6° | 60.0° |
| C15 | C17 | C18 | H18A | 69.4° | 60.0° |
| C15 | C17 | C18 | C19 | 170.6° | 180.0° |
| H17 | C17 | H17A | C18 | 120.9° | 120.0° |
| H17 | C17 | C18 | H18 | 170.6° | 180.0° |
| H17 | C17 | C18 | H18A | 50.6° | 60.0° |
| H17 | C17 | C18 | C19 | 69.4° | 60.1° |
| H17A | C17 | C18 | H18 | 69.4° | 60.0° |
| H17A | C17 | C18 | H18A | 170.6° | NaN° |
| H17A | C17 | C18 | C19 | 50.6° | 60.0° |
| C17 | C18 | H18 | H18A | 118.2° | 120.1° |
| C17 | C18 | H18 | C19 | 123.5° | 119.9° |
| C17 | C18 | H18A | C19 | 123.5° | 120.0° |
| C17 | C18 | C19 | C20 | 170.2° | 180.0° |
| C17 | C18 | C19 | H19 | 69.8° | 60.0° |
| C17 | C18 | C19 | H19A | 50.2° | 60.0° |
| H18 | C18 | H18A | C19 | 118.3° | 120.0° |
| H18 | C18 | C19 | C20 | 50.2° | 60.0° |
| H18 | C18 | C19 | H19 | 170.2° | 180.0° |
| H18 | C18 | C19 | H19A | 69.8° | 60.0° |
| H18A | C18 | C19 | C20 | 69.8° | 60.0° |
| H18A | C18 | C19 | H19 | 50.2° | 60.0° |
| H18A | C18 | C19 | H19A | 170.2° | NaN° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 122.8° | 120.0° |
| C18 | C19 | C20 | H20 | 180.0° | 60.0° |
| C18 | C19 | C20 | H20A | 60.0° | 60.0° |
| C18 | C19 | C20 | H20B | 60.0° | 180.0° |
| C20 | C19 | H19 | H19A | 122.9° | 120.0° |
| C19 | C20 | H20 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20B | 120.0° | 120.0° |
| C19 | C20 | H20A | H20B | 120.0° | 119.9° |
| H19 | C19 | C20 | H20 | 60.0° | 180.0° |
| H19 | C19 | C20 | H20A | 180.0° | 60.0° |
| H19 | C19 | C20 | H20B | 60.0° | 60.0° |
| H19A | C19 | C20 | H20 | 60.0° | 60.0° |
| H19A | C19 | C20 | H20A | 60.0° | 180.0° |
| H19A | C19 | C20 | H20B | 180.0° | 60.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| C29 | C21 | C22 | H21 | 116.0° | 120.0° |
| C29 | C21 | C22 | H22 | 62.9° | 174.3° |
| C29 | C21 | C22 | H22A | 57.1° | 54.3° |
| C29 | C21 | C22 | C23 | 177.1° | 65.7° |
| C21 | C29 | H29 | C30 | 122.6° | 120.0° |
| C21 | C29 | C30 | F2 | 167.1° | 65.0° |
| C21 | C29 | C30 | C31 | 66.8° | 175.0° |
| C21 | C22 | H22 | H22A | 116.9° | 120.0° |
| C21 | C22 | H22 | C23 | 126.1° | 120.0° |
| C21 | C22 | H22A | C23 | 126.1° | 120.0° |
| C21 | C22 | C23 | C24 | 60.3° | 174.3° |
| C21 | C22 | C23 | C25 | 167.9° | 65.8° |
| C21 | C22 | C23 | H23 | 52.3° | 54.3° |
| C22 | C21 | C29 | H29 | 44.4° | 60.0° |
| C22 | C21 | C29 | C30 | 159.4° | 180.0° |
| H21 | C21 | C22 | H22 | 178.9° | 65.6° |
| H21 | C21 | C22 | H22A | 58.9° | 174.4° |
| H21 | C21 | C22 | C23 | 61.1° | 54.3° |
| H21 | C21 | C29 | H29 | 75.6° | 60.0° |
| H21 | C21 | C29 | C30 | 39.4° | 60.0° |
| H22 | C22 | H22A | C23 | 117.0° | 120.0° |
| H22 | C22 | C23 | C24 | 179.7° | 65.8° |
| H22 | C22 | C23 | C25 | 47.9° | 54.2° |
| H22 | C22 | C23 | H23 | 67.7° | 174.2° |
| H22A | C22 | C23 | C24 | 59.7° | 54.2° |
| H22A | C22 | C23 | C25 | 72.1° | 174.2° |
| H22A | C22 | C23 | H23 | 172.3° | 65.8° |
| C22 | C23 | C24 | C25 | 130.1° | 120.0° |
| C22 | C23 | C24 | H23 | 115.1° | 120.0° |
| C22 | C23 | C25 | H23 | 115.8° | 120.0° |
| C22 | C23 | C24 | H24 | 64.3° | 60.1° |
| C22 | C23 | C24 | H24A | 55.7° | 60.0° |
| C22 | C23 | C25 | H25 | 56.9° | 60.1° |
| C22 | C23 | C25 | H25A | 63.0° | 60.0° |
| C22 | C23 | C24 | C26 | 175.7° | 180.0° |
| C22 | C23 | C25 | C27 | 177.0° | 180.0° |
| C24 | C23 | C25 | H23 | 112.5° | 120.0° |
| C23 | C24 | H24 | H24A | 120.3° | 120.1° |
| C23 | C24 | H24 | C26 | 119.3° | 120.0° |
| C23 | C24 | H24A | C26 | 119.3° | 120.0° |
| C24 | C23 | C25 | H25 | 171.4° | 180.0° |
| C24 | C23 | C25 | H25A | 68.6° | 59.9° |
| C23 | C24 | C26 | C28 | 57.8° | 60.0° |
| C23 | C24 | C26 | H26 | 177.8° | 180.0° |
| C23 | C24 | C26 | H26A | 62.2° | 60.0° |
| C24 | C23 | C25 | C27 | 51.3° | 60.0° |
| C25 | C23 | C24 | H24 | 65.8° | 59.9° |
| C25 | C23 | C24 | H24A | 174.2° | 180.0° |
| C23 | C25 | H25 | H25A | 118.7° | 120.1° |
| C23 | C25 | H25 | C27 | 122.5° | 120.0° |
| C23 | C25 | H25A | C27 | 122.5° | 120.0° |
| C25 | C23 | C24 | C26 | 54.1° | 60.0° |
| C23 | C25 | C27 | C28 | 50.4° | 60.0° |
| C23 | C25 | C27 | H27 | 69.5° | 59.9° |
| C23 | C25 | C27 | H27A | 170.4° | 180.0° |
| H23 | C23 | C24 | H24 | 179.4° | 180.0° |
| H23 | C23 | C24 | H24A | 59.4° | 60.0° |
| H23 | C23 | C25 | H25 | 58.9° | 60.0° |
| H23 | C23 | C25 | H25A | 178.8° | 180.0° |
| H23 | C23 | C24 | C26 | 60.6° | 60.0° |
| H23 | C23 | C25 | C27 | 61.2° | 60.0° |
| H24 | C24 | H24A | C26 | 120.4° | 120.0° |
| H24 | C24 | C26 | C28 | 62.2° | 60.0° |
| H24 | C24 | C26 | H26 | 57.9° | 60.0° |
| H24 | C24 | C26 | H26A | 177.9° | 180.0° |
| H24A | C24 | C26 | C28 | 177.8° | 180.0° |
| H24A | C24 | C26 | H26 | 62.2° | 60.0° |
| H24A | C24 | C26 | H26A | 57.8° | 60.0° |
| H25 | C25 | H25A | C27 | 118.8° | 119.9° |
| H25 | C25 | C27 | C28 | 170.5° | 180.0° |
| H25 | C25 | C27 | H27 | 50.5° | 60.1° |
| H25 | C25 | C27 | H27A | 69.6° | 60.0° |
| H25A | C25 | C27 | C28 | 69.5° | 60.0° |
| H25A | C25 | C27 | H27 | 170.5° | 180.0° |
| H25A | C25 | C27 | H27A | 50.5° | 60.0° |
| C24 | C26 | C28 | H26 | 120.0° | 119.9° |
| C24 | C26 | C28 | H26A | 120.0° | 120.1° |
| C24 | C26 | H26 | H26A | 120.0° | 120.0° |
| C24 | C26 | C28 | C27 | 61.3° | 60.0° |
| C24 | C26 | C28 | H28 | 58.7° | 60.0° |
| C24 | C26 | C28 | H28A | 178.7° | 180.0° |
| C28 | C26 | H26 | H26A | 120.0° | 120.0° |
| C26 | C28 | C27 | C25 | 56.7° | 60.0° |
| C26 | C28 | C27 | H28 | 120.0° | 120.0° |
| C26 | C28 | C27 | H28A | 120.0° | 120.0° |
| C26 | C28 | C27 | H27 | 63.3° | 60.0° |
| C26 | C28 | C27 | H27A | 176.7° | 179.9° |
| C26 | C28 | H28 | H28A | 119.0° | 120.0° |
| H26 | C26 | C28 | C27 | 178.7° | 180.0° |
| H26 | C26 | C28 | H28 | 61.3° | 60.0° |
| H26 | C26 | C28 | H28A | 58.7° | 60.1° |
| H26A | C26 | C28 | C27 | 58.7° | 60.0° |
| H26A | C26 | C28 | H28 | 178.7° | 180.0° |
| H26A | C26 | C28 | H28A | 61.3° | 59.9° |
| C25 | C27 | C28 | H27 | 120.0° | 120.0° |
| C25 | C27 | C28 | H27A | 120.0° | 120.0° |
| C25 | C27 | H27 | H27A | 119.8° | 120.1° |
| C25 | C27 | C28 | H28 | 63.3° | 60.0° |
| C25 | C27 | C28 | H28A | 176.7° | 180.0° |
| C28 | C27 | H27 | H27A | 119.7° | 120.0° |
| C27 | C28 | H28 | H28A | 119.0° | 120.0° |
| H27 | C27 | C28 | H28 | 176.7° | 180.0° |
| H27 | C27 | C28 | H28A | 56.7° | 60.0° |
| H27A | C27 | C28 | H28 | 56.7° | 60.0° |
| H27A | C27 | C28 | H28A | 63.3° | 60.0° |
| H29 | C29 | C30 | F2 | 81.4° | 55.0° |
| H29 | C29 | C30 | C31 | 44.7° | 65.0° |
| F2 | C30 | C29 | C31 | 126.1° | 119.9° |
| F2 | C30 | C31 | N5 | 17.1° | 85.1° |
| C29 | C30 | C31 | N5 | 114.5° | 154.9° |
| C30 | C31 | N5 | H48 | 20.1° | 0.1° |
| C31 | N5 | C32 | H32 | 180.0° | 60.0° |
| C31 | N5 | C32 | H32A | 60.0° | 60.1° |
| C31 | N5 | C32 | H51 | 60.0° | 179.9° |
| H32 | C32 | H32A | H51 | 120.0° | 120.0° |
| H32 | C32 | N5 | H48 | 0.0° | 119.9° |
| H32A | C32 | N5 | H48 | 120.0° | 120.0° |
| H51 | C32 | N5 | H48 | 120.0° | 0.1° |
