PRD_002214
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | sing | 1.42Å | 1.46Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | C2 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | O1 | sing | 1.21Å | 1.33Å | Aromatic |
| C4 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.51Å | |
| O2 | C5 | doub | 1.22Å | 1.20Å | |
| N2 | C6 | sing | 1.47Å | 1.42Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | C9 | sing | 1.47Å | 1.40Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | C14 | sing | 1.46Å | 1.42Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | O5 | doub | 1.21Å | 1.19Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | C26 | sing | 1.54Å | 1.35Å | |
| C27 | N5 | sing | 1.47Å | 1.50Å | |
| C26 | C25 | sing | 1.55Å | 1.65Å | |
| N5 | C28 | sing | 1.34Å | 1.61Å | |
| O7 | C23 | doub | 1.21Å | 44.82Å | |
| C23 | C22 | sing | 1.47Å | 1.58Å | |
| C25 | C28 | sing | 1.51Å | 1.28Å | |
| C25 | C24 | sing | 1.53Å | 1.59Å | |
| C28 | O6 | doub | 1.21Å | 1.44Å | |
| C22 | C21 | doub | 1.33Å | 1.55Å | |
| C24 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.55Å | |
| C20 | N6 | sing | 1.47Å | 1.42Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.08Å | 1.08Å | |
| C22 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| N6 | H41 | sing | 0.97Å | 1.00Å | |
| O8 | C29 | sing | 1.45Å | 1.42Å | |
| C29 | C35 | sing | 1.51Å | 1.57Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C35 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | H44 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | H45 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | H46 | sing | 1.08Å | 1.08Å | |
| C34 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
| C33 | H47 | sing | 1.08Å | 1.08Å | |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | H48 | sing | 1.08Å | 1.08Å | |
| C5 | N2 | sing | 1.35Å | 1.43Å | |
| C7 | N3 | sing | 1.35Å | 1.46Å | |
| C10 | N4 | sing | 1.35Å | 1.50Å | |
| C15 | N6 | sing | 1.35Å | 1.45Å | |
| C23 | O8 | sing | 1.35Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 103.7° | 103.9° |
| C4 | C1 | H1 | 128.1° | 128.0° |
| C1 | C4 | N1 | 107.2° | 106.1° |
| C1 | C4 | C5 | 127.8° | 126.9° |
| C2 | C1 | H1 | 128.1° | 128.0° |
| C1 | C2 | O1 | 107.1° | 106.6° |
| C1 | C2 | C3 | 127.1° | 126.7° |
| O1 | C2 | C3 | 125.8° | 126.7° |
| C2 | O1 | N1 | 111.5° | 111.9° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| O1 | N1 | C4 | 110.4° | 111.5° |
| N1 | C4 | C5 | 125.0° | 127.0° |
| C4 | C5 | O2 | 121.5° | 120.0° |
| C4 | C5 | N2 | 117.0° | 120.0° |
| O2 | C5 | N2 | 121.5° | 120.0° |
| C6 | N2 | H5 | 119.8° | 120.0° |
| N2 | C6 | C7 | 104.0° | 109.5° |
| N2 | C6 | C8 | 108.2° | 109.4° |
| N2 | C6 | H6 | 112.3° | 109.4° |
| C6 | N2 | C5 | 120.3° | 120.0° |
| H5 | N2 | C5 | 119.8° | 120.0° |
| C7 | C6 | C8 | 110.6° | 109.5° |
| C7 | C6 | H6 | 110.6° | 109.5° |
| C6 | C7 | O3 | 119.4° | 120.0° |
| C6 | C7 | N3 | 122.7° | 119.9° |
| C8 | C6 | H6 | 111.0° | 109.5° |
| C6 | C8 | H7 | 109.5° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H9 | 109.5° | 109.4° |
| O3 | C7 | N3 | 117.9° | 120.1° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H7 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| C9 | N3 | H10 | 122.3° | 120.0° |
| N3 | C9 | C10 | 106.1° | 109.5° |
| N3 | C9 | C11 | 111.0° | 109.4° |
| N3 | C9 | H11 | 111.1° | 109.5° |
| C9 | N3 | C7 | 115.4° | 120.0° |
| H10 | N3 | C7 | 122.3° | 120.1° |
| C10 | C9 | C11 | 110.1° | 109.5° |
| C10 | C9 | H11 | 109.5° | 109.5° |
| C9 | C10 | O4 | 120.6° | 120.0° |
| C9 | C10 | N4 | 120.3° | 120.0° |
| C11 | C9 | H11 | 109.0° | 109.4° |
| C9 | C11 | C12 | 110.1° | 109.4° |
| C9 | C11 | C13 | 109.5° | 109.5° |
| C9 | C11 | H12 | 108.9° | 109.4° |
| O4 | C10 | N4 | 119.2° | 120.0° |
| C12 | C11 | C13 | 110.2° | 109.5° |
| C12 | C11 | H12 | 109.0° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C13 | C11 | H12 | 109.1° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| C11 | C13 | H17 | 109.5° | 109.4° |
| C11 | C13 | H18 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.4° | 109.4° |
| H16 | C13 | H18 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| C14 | N4 | H19 | 121.5° | 120.0° |
| N4 | C14 | C15 | 107.3° | 109.5° |
| N4 | C14 | C16 | 110.7° | 109.5° |
| N4 | C14 | H20 | 110.6° | 109.5° |
| C14 | N4 | C10 | 117.0° | 120.0° |
| H19 | N4 | C10 | 121.5° | 119.9° |
| C15 | C14 | C16 | 110.0° | 109.5° |
| C15 | C14 | H20 | 109.1° | 109.4° |
| C14 | C15 | O5 | 120.0° | 120.0° |
| C14 | C15 | N6 | 119.5° | 120.0° |
| C16 | C14 | H20 | 109.0° | 109.5° |
| C14 | C16 | C17 | 113.0° | 109.4° |
| C14 | C16 | H21 | 108.6° | 109.5° |
| C14 | C16 | H22 | 108.6° | 109.5° |
| O5 | C15 | N6 | 120.4° | 120.0° |
| C17 | C16 | H21 | 108.6° | 109.5° |
| C17 | C16 | H22 | 108.6° | 109.4° |
| C16 | C17 | C18 | 113.0° | 109.5° |
| C16 | C17 | C19 | 110.6° | 109.5° |
| C16 | C17 | H23 | 107.3° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| C18 | C17 | C19 | 111.0° | 109.4° |
| C18 | C17 | H23 | 107.3° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H25 | 109.5° | 109.5° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| C19 | C17 | H23 | 107.2° | 109.4° |
| C17 | C19 | H27 | 109.5° | 109.4° |
| C17 | C19 | H28 | 109.5° | 109.4° |
| C17 | C19 | H29 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.4° | 109.5° |
| H24 | C18 | H26 | 109.5° | 109.4° |
| H25 | C18 | H26 | 109.5° | 109.5° |
| H27 | C19 | H28 | 109.4° | 109.6° |
| H27 | C19 | H29 | 109.5° | 109.5° |
| H28 | C19 | H29 | 109.5° | 109.5° |
| C26 | C27 | N5 | 106.3° | 105.5° |
| C27 | C26 | C25 | 107.1° | 101.8° |
| C27 | C26 | H36 | 110.1° | 111.0° |
| C27 | C26 | H37 | 110.1° | 111.0° |
| C26 | C27 | H38 | 110.3° | 110.2° |
| C26 | C27 | H39 | 110.2° | 110.3° |
| C27 | N5 | C28 | 102.9° | 111.3° |
| N5 | C27 | H38 | 110.3° | 110.2° |
| N5 | C27 | H39 | 110.3° | 110.2° |
| C27 | N5 | H40 | 128.5° | 124.4° |
| C26 | C25 | C28 | 106.9° | 104.2° |
| C26 | C25 | C24 | 109.5° | 110.5° |
| C26 | C25 | H35 | 107.2° | 110.6° |
| C25 | C26 | H36 | 110.0° | 111.0° |
| C25 | C26 | H37 | 110.1° | 111.0° |
| N5 | C28 | C25 | 108.8° | 110.1° |
| N5 | C28 | O6 | 110.0° | 124.9° |
| C28 | N5 | H40 | 128.6° | 124.3° |
| O7 | C23 | C22 | 95.0° | 120.0° |
| O7 | C23 | O8 | 95.2° | 120.0° |
| C23 | C22 | C21 | 117.5° | 120.0° |
| C23 | C22 | H32 | 121.2° | 120.0° |
| C22 | C23 | O8 | 123.5° | 120.0° |
| C28 | C25 | C24 | 112.8° | 110.5° |
| C25 | C28 | O6 | 114.5° | 124.9° |
| C28 | C25 | H35 | 112.4° | 110.5° |
| C25 | C24 | C20 | 112.1° | 109.5° |
| C25 | C24 | H33 | 108.8° | 109.5° |
| C25 | C24 | H34 | 108.8° | 109.5° |
| C24 | C25 | H35 | 107.8° | 110.5° |
| C22 | C21 | C20 | 116.3° | 120.0° |
| C22 | C21 | H31 | 121.9° | 120.0° |
| C21 | C22 | H32 | 121.3° | 120.0° |
| C24 | C20 | C21 | 110.9° | 109.4° |
| C24 | C20 | N6 | 110.2° | 109.5° |
| C24 | C20 | H30 | 108.5° | 109.5° |
| C20 | C24 | H33 | 108.8° | 109.4° |
| C20 | C24 | H34 | 108.8° | 109.5° |
| C21 | C20 | N6 | 108.8° | 109.5° |
| C21 | C20 | H30 | 108.3° | 109.4° |
| C20 | C21 | H31 | 121.8° | 120.0° |
| N6 | C20 | H30 | 110.0° | 109.5° |
| C20 | N6 | H41 | 120.3° | 120.0° |
| C20 | N6 | C15 | 119.3° | 120.0° |
| H33 | C24 | H34 | 109.4° | 109.4° |
| H36 | C26 | H37 | 109.5° | 110.9° |
| H38 | C27 | H39 | 109.5° | 110.3° |
| H41 | N6 | C15 | 120.4° | 120.0° |
| O8 | C29 | C35 | 110.3° | 109.5° |
| O8 | C29 | H42 | 109.2° | 109.5° |
| O8 | C29 | H43 | 109.2° | 109.5° |
| C29 | O8 | C23 | 111.4° | 117.0° |
| C35 | C29 | H42 | 109.3° | 109.5° |
| C35 | C29 | H43 | 109.3° | 109.4° |
| C29 | C35 | C30 | 119.8° | 120.0° |
| C29 | C35 | C34 | 120.2° | 120.0° |
| H42 | C29 | H43 | 109.5° | 109.5° |
| C35 | C30 | C31 | 120.1° | 120.0° |
| C35 | C30 | H44 | 120.0° | 120.0° |
| C30 | C35 | C34 | 120.0° | 120.0° |
| C31 | C30 | H44 | 120.0° | 120.0° |
| C30 | C31 | C32 | 119.9° | 120.0° |
| C30 | C31 | H45 | 120.1° | 120.0° |
| C32 | C31 | H45 | 120.0° | 120.0° |
| C31 | C32 | C33 | 120.2° | 120.0° |
| C31 | C32 | H46 | 119.9° | 120.0° |
| C33 | C32 | H46 | 119.9° | 119.9° |
| C32 | C33 | C34 | 119.8° | 120.0° |
| C32 | C33 | H47 | 120.1° | 120.1° |
| C34 | C33 | H47 | 120.1° | 119.9° |
| C33 | C34 | C35 | 120.0° | 120.0° |
| C33 | C34 | H48 | 120.0° | 120.1° |
| C35 | C34 | H48 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | H1 | 180.0° | 179.7° |
| C4 | C1 | C2 | O1 | 0.2° | 0.4° |
| C4 | C1 | C2 | C3 | 179.7° | 179.7° |
| C1 | C4 | N1 | O1 | 0.4° | 0.5° |
| C1 | C4 | N1 | C5 | 179.4° | 179.5° |
| C1 | C4 | C5 | O2 | 5.8° | 0.0° |
| C1 | C4 | C5 | N2 | 174.7° | 179.9° |
| C1 | C2 | O1 | C3 | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 179.8° | 90.1° |
| C1 | C2 | C3 | H3 | 59.8° | 150.0° |
| C1 | C2 | C3 | H4 | 60.2° | 30.0° |
| C1 | C2 | O1 | N1 | 0.1° | 0.1° |
| C2 | C1 | C4 | N1 | 0.3° | 0.5° |
| C2 | C1 | C4 | C5 | 179.7° | 180.0° |
| H1 | C1 | C2 | O1 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 0.3° | 0.1° |
| H1 | C1 | C4 | N1 | 179.7° | 179.8° |
| H1 | C1 | C4 | C5 | 0.3° | 0.3° |
| O1 | C2 | C3 | H2 | 0.0° | 90.0° |
| O1 | C2 | C3 | H3 | 120.0° | 29.9° |
| O1 | C2 | C3 | H4 | 120.0° | 149.9° |
| C2 | O1 | N1 | C4 | 0.3° | 0.3° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H4 | 120.0° | 120.0° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C3 | C2 | O1 | N1 | 179.9° | 180.0° |
| H2 | C3 | H3 | H4 | 120.0° | 120.0° |
| O1 | N1 | C4 | C5 | 179.8° | 180.0° |
| N1 | C4 | C5 | O2 | 174.9° | 179.4° |
| N1 | C4 | C5 | N2 | 4.6° | 0.5° |
| C4 | C5 | O2 | N2 | 179.5° | 180.0° |
| C4 | C5 | N2 | C6 | 179.3° | 180.0° |
| C4 | C5 | N2 | H5 | 0.7° | 0.1° |
| O2 | C5 | N2 | C6 | 1.2° | 0.1° |
| O2 | C5 | N2 | H5 | 178.8° | 180.0° |
| C6 | N2 | H5 | C5 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 115.9° | 120.0° |
| N2 | C6 | C7 | H6 | 120.7° | 120.0° |
| N2 | C6 | C8 | H6 | 123.6° | 120.0° |
| N2 | C6 | C7 | O3 | 47.8° | 0.0° |
| N2 | C6 | C8 | H7 | 180.0° | 180.0° |
| N2 | C6 | C8 | H8 | 60.0° | 60.0° |
| N2 | C6 | C8 | H9 | 60.0° | 60.0° |
| N2 | C6 | C7 | N3 | 130.4° | 180.0° |
| H5 | N2 | C6 | C7 | 88.1° | 24.9° |
| H5 | N2 | C6 | C8 | 29.5° | 95.1° |
| H5 | N2 | C6 | H6 | 152.4° | 144.9° |
| C7 | C6 | C8 | H6 | 123.1° | 120.1° |
| C6 | C7 | O3 | N3 | 178.2° | 180.0° |
| C7 | C6 | C8 | H7 | 66.8° | 60.0° |
| C7 | C6 | C8 | H8 | 173.3° | 179.9° |
| C7 | C6 | C8 | H9 | 53.2° | 60.0° |
| C6 | C7 | N3 | C9 | 179.4° | 180.0° |
| C6 | C7 | N3 | H10 | 0.6° | 0.0° |
| C7 | C6 | N2 | C5 | 91.9° | 155.0° |
| C8 | C6 | C7 | O3 | 68.2° | 120.0° |
| C6 | C8 | H7 | H8 | 120.0° | 120.0° |
| C6 | C8 | H7 | H9 | 120.0° | 120.0° |
| C6 | C8 | H8 | H9 | 120.0° | 120.0° |
| C8 | C6 | N2 | C5 | 150.5° | 85.0° |
| C8 | C6 | C7 | N3 | 113.7° | 60.0° |
| H6 | C6 | C7 | O3 | 168.5° | 120.0° |
| H6 | C6 | C8 | H7 | 56.4° | 60.0° |
| H6 | C6 | C8 | H8 | 63.6° | 60.0° |
| H6 | C6 | C8 | H9 | 176.4° | 179.9° |
| H6 | C6 | N2 | C5 | 27.6° | 35.0° |
| H6 | C6 | C7 | N3 | 9.7° | 60.0° |
| O3 | C7 | N3 | C9 | 2.4° | 0.0° |
| O3 | C7 | N3 | H10 | 177.6° | 180.0° |
| H7 | C8 | H8 | H9 | 119.9° | 120.0° |
| C9 | N3 | H10 | C7 | 180.0° | 180.0° |
| N3 | C9 | C10 | C11 | 120.2° | 120.0° |
| N3 | C9 | C10 | H11 | 120.0° | 120.0° |
| N3 | C9 | C11 | H11 | 122.7° | 120.0° |
| N3 | C9 | C10 | O4 | 48.1° | 20.1° |
| N3 | C9 | C11 | C12 | 166.3° | 175.8° |
| N3 | C9 | C11 | C13 | 72.4° | 55.8° |
| N3 | C9 | C11 | H12 | 46.9° | 64.3° |
| N3 | C9 | C10 | N4 | 130.8° | 160.0° |
| H10 | N3 | C9 | C10 | 73.6° | 25.0° |
| H10 | N3 | C9 | C11 | 45.9° | 95.1° |
| H10 | N3 | C9 | H11 | 167.5° | 145.0° |
| C10 | C9 | C11 | H11 | 120.2° | 120.0° |
| C9 | C10 | O4 | N4 | 178.9° | 180.0° |
| C10 | C9 | C11 | C12 | 49.2° | 64.2° |
| C10 | C9 | C11 | C13 | 170.5° | 175.8° |
| C10 | C9 | C11 | H12 | 70.2° | 55.8° |
| C9 | C10 | N4 | C14 | 179.7° | 174.8° |
| C9 | C10 | N4 | H19 | 0.3° | 5.2° |
| C10 | C9 | N3 | C7 | 106.4° | 155.0° |
| C11 | C9 | C10 | O4 | 72.1° | 99.9° |
| C9 | C11 | C12 | C13 | 120.9° | 120.0° |
| C9 | C11 | C12 | H12 | 119.4° | 119.9° |
| C9 | C11 | C13 | H12 | 119.2° | 119.9° |
| C9 | C11 | C12 | H13 | 180.0° | 52.9° |
| C9 | C11 | C12 | H14 | 60.0° | 172.9° |
| C9 | C11 | C12 | H15 | 60.0° | 67.2° |
| C9 | C11 | C13 | H16 | 180.0° | 60.0° |
| C9 | C11 | C13 | H17 | 60.0° | 179.9° |
| C9 | C11 | C13 | H18 | 60.0° | 60.0° |
| C11 | C9 | N3 | C7 | 134.1° | 85.0° |
| C11 | C9 | C10 | N4 | 109.0° | 80.0° |
| H11 | C9 | C10 | O4 | 168.0° | 140.1° |
| H11 | C9 | C11 | C12 | 71.0° | 55.8° |
| H11 | C9 | C11 | C13 | 50.3° | 64.2° |
| H11 | C9 | C11 | H12 | 169.6° | 175.8° |
| H11 | C9 | N3 | C7 | 12.5° | 34.9° |
| H11 | C9 | C10 | N4 | 10.8° | 39.9° |
| O4 | C10 | N4 | C14 | 0.8° | 5.2° |
| O4 | C10 | N4 | H19 | 179.2° | 174.8° |
| C12 | C11 | C13 | H12 | 119.6° | 120.1° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C12 | C11 | C13 | H16 | 58.8° | 180.0° |
| C12 | C11 | C13 | H17 | 61.2° | 60.1° |
| C12 | C11 | C13 | H18 | 178.8° | 59.9° |
| C13 | C11 | C12 | H13 | 59.1° | 67.1° |
| C13 | C11 | C12 | H14 | 179.1° | 52.9° |
| C13 | C11 | C12 | H15 | 60.9° | 172.8° |
| C11 | C13 | H16 | H17 | 120.0° | 119.9° |
| C11 | C13 | H16 | H18 | 120.0° | 120.1° |
| C11 | C13 | H17 | H18 | 120.0° | 120.1° |
| H12 | C11 | C12 | H13 | 60.6° | 172.8° |
| H12 | C11 | C12 | H14 | 59.4° | 67.2° |
| H12 | C11 | C12 | H15 | 179.4° | 52.7° |
| H12 | C11 | C13 | H16 | 60.8° | 59.9° |
| H12 | C11 | C13 | H17 | 179.2° | 60.0° |
| H12 | C11 | C13 | H18 | 59.2° | 180.0° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
| H16 | C13 | H17 | H18 | 120.0° | 120.0° |
| C14 | N4 | H19 | C10 | 180.0° | 180.0° |
| N4 | C14 | C15 | C16 | 120.5° | 120.0° |
| N4 | C14 | C15 | H20 | 119.9° | 120.0° |
| N4 | C14 | C16 | H20 | 121.9° | 120.0° |
| N4 | C14 | C15 | O5 | 45.1° | 21.5° |
| N4 | C14 | C16 | C17 | 92.8° | 178.0° |
| N4 | C14 | C16 | H21 | 27.7° | 58.0° |
| N4 | C14 | C16 | H22 | 146.7° | 62.0° |
| N4 | C14 | C15 | N6 | 133.8° | 158.5° |
| H19 | N4 | C14 | C15 | 110.2° | 28.3° |
| H19 | N4 | C14 | C16 | 9.8° | 91.7° |
| H19 | N4 | C14 | H20 | 130.8° | 148.3° |
| C15 | C14 | C16 | H20 | 119.7° | 120.0° |
| C14 | C15 | O5 | N6 | 178.9° | 179.9° |
| C15 | C14 | C16 | C17 | 148.7° | 61.9° |
| C15 | C14 | C16 | H21 | 90.7° | 178.1° |
| C15 | C14 | C16 | H22 | 28.2° | 58.0° |
| C14 | C15 | N6 | C20 | 179.7° | 175.7° |
| C14 | C15 | N6 | H41 | 0.3° | 4.3° |
| C15 | C14 | N4 | C10 | 69.8° | 151.7° |
| C16 | C14 | C15 | O5 | 75.3° | 98.5° |
| C14 | C16 | C17 | H21 | 120.5° | 120.0° |
| C14 | C16 | C17 | H22 | 120.5° | 120.0° |
| C14 | C16 | H21 | H22 | 118.4° | 120.0° |
| C14 | C16 | C17 | C18 | 37.8° | 64.9° |
| C14 | C16 | C17 | C19 | 163.0° | 175.1° |
| C14 | C16 | C17 | H23 | 80.3° | 55.1° |
| C16 | C14 | N4 | C10 | 170.2° | 88.3° |
| C16 | C14 | C15 | N6 | 105.7° | 81.5° |
| H20 | C14 | C15 | O5 | 165.1° | 141.5° |
| H20 | C14 | C16 | C17 | 29.1° | 58.0° |
| H20 | C14 | C16 | H21 | 149.6° | 62.0° |
| H20 | C14 | C16 | H22 | 91.4° | 178.0° |
| H20 | C14 | N4 | C10 | 49.2° | 31.7° |
| H20 | C14 | C15 | N6 | 13.9° | 38.5° |
| O5 | C15 | N6 | C20 | 1.4° | 4.4° |
| O5 | C15 | N6 | H41 | 178.6° | 175.6° |
| C17 | C16 | H21 | H22 | 118.4° | 120.0° |
| C16 | C17 | C18 | C19 | 125.0° | 120.0° |
| C16 | C17 | C18 | H23 | 118.1° | 120.1° |
| C16 | C17 | C19 | H23 | 116.8° | 120.0° |
| C16 | C17 | C18 | H24 | 180.0° | 63.8° |
| C16 | C17 | C18 | H25 | 60.0° | 176.2° |
| C16 | C17 | C18 | H26 | 60.0° | 56.1° |
| C16 | C17 | C19 | H27 | 180.0° | 60.0° |
| C16 | C17 | C19 | H28 | 60.0° | 179.9° |
| C16 | C17 | C19 | H29 | 60.0° | 60.0° |
| H21 | C16 | C17 | C18 | 82.7° | 55.0° |
| H21 | C16 | C17 | C19 | 42.5° | 64.9° |
| H21 | C16 | C17 | H23 | 159.2° | 175.1° |
| H22 | C16 | C17 | C18 | 158.3° | 175.1° |
| H22 | C16 | C17 | C19 | 76.5° | 55.1° |
| H22 | C16 | C17 | H23 | 40.3° | 64.8° |
| C18 | C17 | C19 | H23 | 116.9° | 120.0° |
| C17 | C18 | H24 | H25 | 120.0° | 120.1° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 120.0° | 120.1° |
| C18 | C17 | C19 | H27 | 53.7° | 180.0° |
| C18 | C17 | C19 | H28 | 66.3° | 60.0° |
| C18 | C17 | C19 | H29 | 173.7° | 60.0° |
| C19 | C17 | C18 | H24 | 55.0° | 56.2° |
| C19 | C17 | C18 | H25 | 175.0° | 63.9° |
| C19 | C17 | C18 | H26 | 65.0° | 176.1° |
| C17 | C19 | H27 | H28 | 120.0° | 120.0° |
| C17 | C19 | H27 | H29 | 120.0° | 120.0° |
| C17 | C19 | H28 | H29 | 120.0° | 120.0° |
| H23 | C17 | C18 | H24 | 61.9° | 176.1° |
| H23 | C17 | C18 | H25 | 58.1° | 56.1° |
| H23 | C17 | C18 | H26 | 178.1° | 64.0° |
| H23 | C17 | C19 | H27 | 63.2° | 60.1° |
| H23 | C17 | C19 | H28 | 176.8° | 60.0° |
| H23 | C17 | C19 | H29 | 56.8° | 180.0° |
| H24 | C18 | H25 | H26 | 120.0° | 119.9° |
| H27 | C19 | H28 | H29 | 120.0° | 120.0° |
| C26 | C27 | N5 | H38 | 119.5° | 119.0° |
| C26 | C27 | N5 | H39 | 119.5° | 119.1° |
| C27 | C26 | C25 | H36 | 119.6° | 118.1° |
| C27 | C26 | C25 | H37 | 119.6° | 118.2° |
| C26 | C27 | N5 | C28 | 28.1° | 17.0° |
| C27 | C26 | C25 | C28 | 15.3° | 24.8° |
| C27 | C26 | C25 | C24 | 137.8° | 93.9° |
| C27 | C26 | C25 | H35 | 105.4° | 143.5° |
| C27 | C26 | H36 | H37 | 121.1° | 123.8° |
| C26 | C27 | H38 | H39 | 121.5° | 122.0° |
| C26 | C27 | N5 | H40 | 151.8° | 163.0° |
| N5 | C27 | C26 | C25 | 26.9° | 25.4° |
| C27 | N5 | C28 | H40 | 180.0° | 180.0° |
| C27 | N5 | C28 | C25 | 18.6° | 0.4° |
| C27 | N5 | C28 | O6 | 144.7° | 179.6° |
| N5 | C27 | C26 | H36 | 146.5° | 143.5° |
| N5 | C27 | C26 | H37 | 92.7° | 92.7° |
| N5 | C27 | H38 | H39 | 121.5° | 121.9° |
| C26 | C25 | C28 | N5 | 3.2° | 16.2° |
| C26 | C25 | C28 | C24 | 120.5° | 118.7° |
| C26 | C25 | C28 | H35 | 117.3° | 118.8° |
| C26 | C25 | C24 | H35 | 116.4° | 122.7° |
| C26 | C25 | C28 | O6 | 126.7° | 163.7° |
| C26 | C25 | C24 | C20 | 64.0° | 178.4° |
| C26 | C25 | C24 | H33 | 56.4° | 61.6° |
| C26 | C25 | C24 | H34 | 175.6° | 58.3° |
| C25 | C26 | H36 | H37 | 121.1° | 123.8° |
| C25 | C26 | C27 | H38 | 146.4° | 93.6° |
| C25 | C26 | C27 | H39 | 92.6° | 144.4° |
| N5 | C28 | C25 | O6 | 123.5° | 180.0° |
| N5 | C28 | C25 | C24 | 117.3° | 102.5° |
| N5 | C28 | C25 | H35 | 120.5° | 135.0° |
| C28 | N5 | C27 | H38 | 147.7° | 102.0° |
| C28 | N5 | C27 | H39 | 91.3° | 136.1° |
| O7 | C23 | C22 | O8 | 99.6° | 179.9° |
| O7 | C23 | C22 | C21 | 99.3° | 0.0° |
| O7 | C23 | C22 | H32 | 80.7° | 179.9° |
| O7 | C23 | O8 | C29 | 59.1° | 0.1° |
| C23 | C22 | C21 | H32 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 93.1° | 180.0° |
| C23 | C22 | C21 | H31 | 86.9° | 0.0° |
| C22 | C23 | O8 | C29 | 158.7° | 180.0° |
| C28 | C25 | C24 | H35 | 124.7° | 122.5° |
| C28 | C25 | C24 | C20 | 177.1° | 66.8° |
| C28 | C25 | C24 | H33 | 62.5° | 53.1° |
| C28 | C25 | C24 | H34 | 56.7° | 173.1° |
| C28 | C25 | C26 | H36 | 134.9° | 142.9° |
| C28 | C25 | C26 | H37 | 104.4° | 93.4° |
| C25 | C28 | N5 | H40 | 161.4° | 179.6° |
| C24 | C25 | C28 | O6 | 6.2° | 77.6° |
| C25 | C24 | C20 | H33 | 120.4° | 120.0° |
| C25 | C24 | C20 | H34 | 120.4° | 120.1° |
| C25 | C24 | C20 | C21 | 166.7° | 64.6° |
| C25 | C24 | C20 | N6 | 72.6° | 175.4° |
| C25 | C24 | C20 | H30 | 47.8° | 55.3° |
| C25 | C24 | H33 | H34 | 118.8° | 120.0° |
| C24 | C25 | C26 | H36 | 102.6° | 24.2° |
| C24 | C25 | C26 | H37 | 18.2° | 147.9° |
| O6 | C28 | C25 | H35 | 116.0° | 44.9° |
| O6 | C28 | N5 | H40 | 35.2° | 0.4° |
| C22 | C21 | C20 | C24 | 124.8° | 120.0° |
| C22 | C21 | C20 | H31 | 180.0° | 180.0° |
| C22 | C21 | C20 | N6 | 3.3° | 120.0° |
| C22 | C21 | C20 | H30 | 116.2° | 0.0° |
| C21 | C22 | C23 | O8 | 0.4° | 180.0° |
| C24 | C20 | C21 | N6 | 121.5° | 120.0° |
| C24 | C20 | C21 | H30 | 119.0° | 120.0° |
| C24 | C20 | N6 | H30 | 119.6° | 120.1° |
| C24 | C20 | C21 | H31 | 55.3° | 60.0° |
| C20 | C24 | H33 | H34 | 118.8° | 119.9° |
| C20 | C24 | C25 | H35 | 52.4° | 55.7° |
| C24 | C20 | N6 | H41 | 67.2° | 91.8° |
| C24 | C20 | N6 | C15 | 112.9° | 88.1° |
| C21 | C20 | N6 | H30 | 118.5° | 120.0° |
| C20 | C21 | C22 | H32 | 87.0° | 0.0° |
| C21 | C20 | C24 | H33 | 46.4° | 175.3° |
| C21 | C20 | C24 | H34 | 72.8° | 55.4° |
| C21 | C20 | N6 | H41 | 54.7° | 28.1° |
| C21 | C20 | N6 | C15 | 125.3° | 151.9° |
| N6 | C20 | C21 | H31 | 176.7° | 60.0° |
| N6 | C20 | C24 | H33 | 167.0° | 55.3° |
| N6 | C20 | C24 | H34 | 47.8° | 64.6° |
| C20 | N6 | H41 | C15 | 180.0° | 180.0° |
| H30 | C20 | C21 | H31 | 63.7° | 180.0° |
| H30 | C20 | C24 | H33 | 72.6° | 64.7° |
| H30 | C20 | C24 | H34 | 168.3° | 175.4° |
| H30 | C20 | N6 | H41 | 173.2° | 148.1° |
| H30 | C20 | N6 | C15 | 6.7° | 31.9° |
| H31 | C21 | C22 | H32 | 93.1° | 179.9° |
| H32 | C22 | C23 | O8 | 179.7° | 0.0° |
| H33 | C24 | C25 | H35 | 172.8° | 175.7° |
| H34 | C24 | C25 | H35 | 68.1° | 64.3° |
| H35 | C25 | C26 | H36 | 14.2° | 98.4° |
| H35 | C25 | C26 | H37 | 135.0° | 25.3° |
| H36 | C26 | C27 | H38 | 94.0° | 24.5° |
| H36 | C26 | C27 | H39 | 27.0° | 97.5° |
| H37 | C26 | C27 | H38 | 26.8° | 148.3° |
| H37 | C26 | C27 | H39 | 147.8° | 26.3° |
| H38 | C27 | N5 | H40 | 32.3° | 78.0° |
| H39 | C27 | N5 | H40 | 88.7° | 43.9° |
| O8 | C29 | C35 | H42 | 120.1° | 120.0° |
| O8 | C29 | C35 | H43 | 120.1° | 119.9° |
| O8 | C29 | H42 | H43 | 119.6° | 120.0° |
| O8 | C29 | C35 | C30 | 75.4° | 90.0° |
| O8 | C29 | C35 | C34 | 104.5° | 89.4° |
| C35 | C29 | H42 | H43 | 119.6° | 120.0° |
| C29 | C35 | C30 | C34 | 179.9° | 179.4° |
| C29 | C35 | C30 | C31 | 179.9° | 180.0° |
| C29 | C35 | C30 | H44 | 0.1° | 0.3° |
| C29 | C35 | C34 | C33 | 179.8° | 180.0° |
| C29 | C35 | C34 | H48 | 0.2° | 0.3° |
| C35 | C29 | O8 | C23 | 170.1° | 180.0° |
| H42 | C29 | C35 | C30 | 44.8° | 30.0° |
| H42 | C29 | C35 | C34 | 135.4° | 150.6° |
| H42 | C29 | O8 | C23 | 49.9° | 60.0° |
| H43 | C29 | C35 | C30 | 164.5° | 150.0° |
| H43 | C29 | C35 | C34 | 15.6° | 30.5° |
| H43 | C29 | O8 | C23 | 69.8° | 60.1° |
| C35 | C30 | C31 | H44 | 180.0° | 179.7° |
| C35 | C30 | C31 | C32 | 0.1° | 0.3° |
| C35 | C30 | C31 | H45 | 179.9° | 179.7° |
| C30 | C35 | C34 | C33 | 0.1° | 0.6° |
| C30 | C35 | C34 | H48 | 179.9° | 179.7° |
| C30 | C31 | C32 | H45 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.1° | 0.0° |
| C30 | C31 | C32 | H46 | 179.9° | 180.0° |
| C31 | C30 | C35 | C34 | 0.0° | 0.6° |
| H44 | C30 | C31 | C32 | 179.9° | 180.0° |
| H44 | C30 | C31 | H45 | 0.1° | 0.0° |
| H44 | C30 | C35 | C34 | 180.0° | 179.7° |
| C31 | C32 | C33 | H46 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.0° | 0.0° |
| C31 | C32 | C33 | H47 | 180.0° | 180.0° |
| H45 | C31 | C32 | C33 | 179.9° | 180.0° |
| H45 | C31 | C32 | H46 | 0.1° | 0.0° |
| C32 | C33 | C34 | H47 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.1° | 0.3° |
| C32 | C33 | C34 | H48 | 179.9° | 180.0° |
| H46 | C32 | C33 | C34 | 180.0° | 180.0° |
| H46 | C32 | C33 | H47 | 0.0° | 0.0° |
| C33 | C34 | C35 | H48 | 180.0° | 179.7° |
| H47 | C33 | C34 | C35 | 179.9° | 179.7° |
| H47 | C33 | C34 | H48 | 0.1° | 0.0° |
