PRD_000894
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.51Å | 1.55Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.34Å | |
| C10 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C5 | sing | 1.53Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C5 | C8 | sing | 1.53Å | 1.50Å | |
| C5 | N1 | sing | 1.46Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.56Å | |
| O2 | C6 | doub | 1.21Å | 1.35Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C11 | sing | 1.47Å | 1.50Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.34Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | N3 | sing | 1.47Å | 1.48Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| N3 | C16 | sing | 1.37Å | 1.38Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C16 | N4 | sing | 1.33Å | 1.37Å | |
| C16 | N5 | doub | 1.33Å | 1.35Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | C17 | sing | 1.46Å | 1.51Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| O4 | C18 | doub | 1.21Å | 1.34Å | |
| C17 | C18 | sing | 1.51Å | 1.58Å | |
| C17 | C19 | sing | 1.54Å | 1.48Å | |
| C17 | C20 | sing | 1.54Å | 1.46Å | |
| C19 | C21 | sing | 1.55Å | 1.51Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | C22 | sing | 1.54Å | 1.51Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.55Å | 1.50Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| N7 | C23 | sing | 1.47Å | 1.48Å | |
| C23 | C25 | sing | 1.51Å | 1.54Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | F1 | sing | 1.35Å | 1.33Å | |
| C33 | C32 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | F2 | sing | 1.35Å | 1.33Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.08Å | 1.08Å | |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| C29 | H45 | sing | 1.08Å | 1.08Å | |
| C30 | H46 | sing | 1.08Å | 1.08Å | |
| C31 | H47 | sing | 1.08Å | 1.08Å | |
| C32 | H48 | sing | 1.08Å | 1.08Å | |
| C34 | H49 | sing | 1.08Å | 1.08Å | |
| C35 | H50 | sing | 1.08Å | 1.08Å | |
| C4 | N1 | sing | 1.35Å | 1.39Å | |
| C6 | N2 | sing | 1.35Å | 1.38Å | |
| C12 | N6 | sing | 1.35Å | 1.38Å | |
| C18 | N7 | sing | 1.35Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C1 | C2 | C4 | 111.9° | 109.4° |
| C1 | C2 | H4 | 106.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| C3 | C2 | C4 | 113.0° | 109.5° |
| C3 | C2 | H4 | 106.2° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C4 | C2 | H4 | 105.8° | 109.5° |
| C2 | C4 | O1 | 107.5° | 120.0° |
| C2 | C4 | N1 | 114.4° | 120.0° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| O1 | C4 | N1 | 138.1° | 120.0° |
| C10 | C7 | C5 | 114.8° | 109.4° |
| C10 | C7 | H8 | 108.1° | 109.5° |
| C10 | C7 | H9 | 108.1° | 109.5° |
| C7 | C10 | H16 | 109.5° | 109.5° |
| C7 | C10 | H17 | 109.5° | 109.5° |
| C7 | C10 | H18 | 109.5° | 109.5° |
| C7 | C5 | C8 | 112.5° | 109.5° |
| C7 | C5 | N1 | 106.6° | 109.5° |
| C7 | C5 | C6 | 104.6° | 109.4° |
| C5 | C7 | H8 | 108.1° | 109.5° |
| C5 | C7 | H9 | 108.1° | 109.5° |
| C9 | C8 | C5 | 108.0° | 109.5° |
| C9 | C8 | H11 | 109.8° | 109.5° |
| C9 | C8 | H12 | 109.8° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.5° | 109.4° |
| C8 | C5 | N1 | 109.3° | 109.5° |
| C8 | C5 | C6 | 110.3° | 109.4° |
| C5 | C8 | H11 | 109.8° | 109.5° |
| C5 | C8 | H12 | 109.8° | 109.4° |
| N1 | C5 | C6 | 113.6° | 109.4° |
| C5 | N1 | H10 | 121.6° | 120.0° |
| C5 | N1 | C4 | 116.8° | 120.0° |
| C5 | C6 | O2 | 110.9° | 120.0° |
| C5 | C6 | N2 | 111.6° | 120.0° |
| O2 | C6 | N2 | 137.5° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H10 | N1 | C4 | 121.5° | 120.0° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.4° | 109.5° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.4° |
| C11 | N2 | H19 | 120.1° | 120.0° |
| N2 | C11 | C12 | 115.7° | 109.5° |
| N2 | C11 | C13 | 108.0° | 109.5° |
| N2 | C11 | H20 | 107.0° | 109.5° |
| C11 | N2 | C6 | 119.9° | 120.0° |
| H19 | N2 | C6 | 120.0° | 120.0° |
| C12 | C11 | C13 | 112.1° | 109.5° |
| C12 | C11 | H20 | 106.5° | 109.5° |
| C11 | C12 | O3 | 109.6° | 120.0° |
| C11 | C12 | N6 | 111.5° | 120.0° |
| C13 | C11 | H20 | 107.0° | 109.5° |
| C11 | C13 | C14 | 110.3° | 109.5° |
| C11 | C13 | H21 | 109.2° | 109.5° |
| C11 | C13 | H22 | 109.3° | 109.5° |
| O3 | C12 | N6 | 138.9° | 120.0° |
| C14 | C13 | H21 | 109.2° | 109.5° |
| C14 | C13 | H22 | 109.3° | 109.5° |
| C13 | C14 | C15 | 106.0° | 109.4° |
| C13 | C14 | H23 | 110.3° | 109.4° |
| C13 | C14 | H24 | 110.3° | 109.4° |
| H21 | C13 | H22 | 109.5° | 109.4° |
| C15 | C14 | H23 | 110.3° | 109.5° |
| C15 | C14 | H24 | 110.3° | 109.5° |
| C14 | C15 | N3 | 109.1° | 109.4° |
| C14 | C15 | H25 | 109.5° | 109.5° |
| C14 | C15 | H26 | 109.6° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| N3 | C15 | H25 | 109.5° | 109.4° |
| N3 | C15 | H26 | 109.5° | 109.5° |
| C15 | N3 | C16 | 117.5° | 120.0° |
| C15 | N3 | H27 | 121.2° | 120.1° |
| H25 | C15 | H26 | 109.5° | 109.5° |
| C16 | N3 | H27 | 121.3° | 120.0° |
| N3 | C16 | N4 | 119.0° | 120.0° |
| N3 | C16 | N5 | 144.2° | 120.0° |
| N4 | C16 | N5 | 96.0° | 120.0° |
| C16 | N4 | H28 | 120.0° | 120.0° |
| C16 | N4 | H29 | 120.0° | 119.9° |
| C16 | N5 | H30 | 120.0° | 120.0° |
| C16 | N5 | H31 | 120.0° | 120.0° |
| H28 | N4 | H29 | 120.0° | 120.0° |
| H30 | N5 | H31 | 120.0° | 120.0° |
| C17 | N6 | H32 | 119.4° | 120.0° |
| N6 | C17 | C18 | 115.9° | 110.0° |
| N6 | C17 | C19 | 107.6° | 110.0° |
| N6 | C17 | C20 | 105.4° | 110.1° |
| C17 | N6 | C12 | 121.2° | 120.0° |
| H32 | N6 | C12 | 119.4° | 120.0° |
| O4 | C18 | C17 | 109.8° | 120.0° |
| O4 | C18 | N7 | 133.6° | 120.0° |
| C18 | C17 | C19 | 109.7° | 110.0° |
| C18 | C17 | C20 | 112.0° | 110.0° |
| C17 | C18 | N7 | 116.6° | 120.0° |
| C19 | C17 | C20 | 105.7° | 106.6° |
| C17 | C19 | C21 | 102.8° | 104.2° |
| C17 | C19 | H33 | 111.1° | 110.5° |
| C17 | C19 | H34 | 111.1° | 110.4° |
| C17 | C20 | C22 | 101.6° | 106.6° |
| C17 | C20 | H35 | 111.4° | 110.1° |
| C17 | C20 | H36 | 111.4° | 110.1° |
| C21 | C19 | H33 | 111.1° | 110.5° |
| C21 | C19 | H34 | 111.1° | 110.5° |
| C19 | C21 | C22 | 107.5° | 102.7° |
| C19 | C21 | H37 | 110.0° | 110.8° |
| C19 | C21 | H38 | 110.0° | 110.8° |
| H33 | C19 | H34 | 109.5° | 110.5° |
| C22 | C20 | H35 | 111.4° | 110.0° |
| C22 | C20 | H36 | 111.4° | 110.0° |
| C20 | C22 | C21 | 103.7° | 104.2° |
| C20 | C22 | H39 | 110.9° | 110.5° |
| C20 | C22 | H40 | 110.9° | 110.5° |
| H35 | C20 | H36 | 109.5° | 110.0° |
| C22 | C21 | H37 | 110.0° | 110.8° |
| C22 | C21 | H38 | 110.0° | 110.7° |
| C21 | C22 | H39 | 110.9° | 110.5° |
| C21 | C22 | H40 | 110.9° | 110.5° |
| H37 | C21 | H38 | 109.5° | 110.8° |
| H39 | C22 | H40 | 109.5° | 110.5° |
| N7 | C23 | C25 | 114.0° | 109.5° |
| N7 | C23 | C24 | 103.8° | 109.5° |
| C23 | N7 | H41 | 122.6° | 120.0° |
| N7 | C23 | H42 | 108.2° | 109.5° |
| C23 | N7 | C18 | 114.9° | 120.0° |
| C25 | C23 | C24 | 115.3° | 109.4° |
| C23 | C25 | C26 | 117.9° | 120.0° |
| C23 | C25 | C30 | 122.2° | 120.0° |
| C25 | C23 | H42 | 107.5° | 109.5° |
| C23 | C24 | C35 | 114.8° | 120.0° |
| C23 | C24 | C31 | 124.3° | 120.0° |
| C24 | C23 | H42 | 107.8° | 109.5° |
| C25 | C26 | C27 | 121.2° | 120.0° |
| C26 | C25 | C30 | 119.9° | 120.0° |
| C25 | C26 | H43 | 119.4° | 120.0° |
| C26 | C27 | C28 | 118.8° | 119.9° |
| C27 | C26 | H43 | 119.4° | 119.9° |
| C26 | C27 | H44 | 120.6° | 120.0° |
| C25 | C30 | C29 | 119.0° | 120.0° |
| C25 | C30 | H46 | 120.5° | 120.0° |
| C24 | C35 | C34 | 120.6° | 120.0° |
| C35 | C24 | C31 | 120.7° | 120.1° |
| C24 | C35 | H50 | 119.7° | 120.0° |
| C35 | C34 | C33 | 119.6° | 119.9° |
| C35 | C34 | H49 | 120.2° | 120.0° |
| C34 | C35 | H50 | 119.7° | 120.0° |
| C24 | C31 | C32 | 118.3° | 120.0° |
| C24 | C31 | H47 | 120.9° | 120.0° |
| C27 | C28 | C29 | 120.6° | 120.0° |
| C27 | C28 | F1 | 118.6° | 120.0° |
| C28 | C27 | H44 | 120.6° | 120.0° |
| C30 | C29 | C28 | 120.4° | 120.0° |
| C30 | C29 | H45 | 119.8° | 120.0° |
| C29 | C30 | H46 | 120.5° | 120.0° |
| C34 | C33 | C32 | 120.2° | 120.0° |
| C34 | C33 | F2 | 117.2° | 120.0° |
| C33 | C34 | H49 | 120.2° | 120.1° |
| C31 | C32 | C33 | 120.4° | 120.0° |
| C32 | C31 | H47 | 120.8° | 120.0° |
| C31 | C32 | H48 | 119.8° | 120.0° |
| C29 | C28 | F1 | 120.8° | 120.0° |
| C28 | C29 | H45 | 119.8° | 120.0° |
| C32 | C33 | F2 | 122.6° | 120.0° |
| C33 | C32 | H48 | 119.8° | 120.1° |
| H41 | N7 | C18 | 122.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 128.2° | 120.0° |
| C1 | C2 | C3 | H4 | 116.2° | 120.0° |
| C1 | C2 | C4 | H4 | 115.5° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | O1 | 96.2° | 121.0° |
| C1 | C2 | C4 | N1 | 83.7° | 59.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | C3 | 180.0° | 60.0° |
| H1 | C1 | C2 | C4 | 51.2° | 60.0° |
| H1 | C1 | C2 | H4 | 63.9° | 179.9° |
| H2 | C1 | C2 | C3 | 60.0° | 60.0° |
| H2 | C1 | C2 | C4 | 68.8° | 180.0° |
| H2 | C1 | C2 | H4 | 176.1° | 60.0° |
| H3 | C1 | C2 | C3 | 60.0° | 180.0° |
| H3 | C1 | C2 | C4 | 171.2° | 60.0° |
| H3 | C1 | C2 | H4 | 56.1° | 60.0° |
| C3 | C2 | C4 | H4 | 115.8° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 119.9° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | O1 | 135.1° | 1.0° |
| C3 | C2 | C4 | N1 | 45.0° | 179.0° |
| C4 | C2 | C3 | H5 | 51.7° | 60.0° |
| C4 | C2 | C3 | H6 | 171.7° | 60.0° |
| C4 | C2 | C3 | H7 | 68.2° | 179.9° |
| C2 | C4 | O1 | N1 | 179.8° | 179.9° |
| C2 | C4 | N1 | C5 | 172.5° | 175.0° |
| C2 | C4 | N1 | H10 | 7.5° | 5.0° |
| H4 | C2 | C3 | H5 | 63.8° | 180.0° |
| H4 | C2 | C3 | H6 | 56.2° | 60.0° |
| H4 | C2 | C3 | H7 | 176.2° | 60.0° |
| H4 | C2 | C4 | O1 | 19.3° | 119.0° |
| H4 | C2 | C4 | N1 | 160.8° | 60.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| O1 | C4 | N1 | C5 | 7.3° | 5.0° |
| O1 | C4 | N1 | H10 | 172.7° | 174.9° |
| C10 | C7 | C5 | H8 | 120.8° | 120.0° |
| C10 | C7 | C5 | H9 | 120.8° | 120.0° |
| C10 | C7 | C5 | C8 | 67.4° | 175.0° |
| C10 | C7 | C5 | N1 | 52.3° | 55.0° |
| C10 | C7 | C5 | C6 | 172.9° | 65.0° |
| C10 | C7 | H8 | H9 | 117.6° | 120.0° |
| C7 | C10 | H16 | H17 | 120.0° | 120.1° |
| C7 | C10 | H16 | H18 | 120.0° | 120.0° |
| C7 | C10 | H17 | H18 | 120.0° | 120.0° |
| C7 | C5 | C8 | C9 | 43.6° | 180.0° |
| C7 | C5 | C8 | N1 | 118.2° | 120.1° |
| C7 | C5 | C8 | C6 | 116.3° | 120.0° |
| C7 | C5 | N1 | C6 | 114.7° | 120.0° |
| C7 | C5 | C6 | O2 | 2.0° | 28.4° |
| C5 | C7 | H8 | H9 | 117.6° | 120.1° |
| C7 | C5 | N1 | H10 | 93.1° | 118.4° |
| C7 | C5 | C8 | H11 | 163.4° | 59.9° |
| C7 | C5 | C8 | H12 | 76.2° | 60.0° |
| C5 | C7 | C10 | H16 | 180.0° | 60.1° |
| C5 | C7 | C10 | H17 | 60.0° | 60.0° |
| C5 | C7 | C10 | H18 | 60.0° | 179.9° |
| C7 | C5 | N1 | C4 | 86.9° | 61.6° |
| C7 | C5 | C6 | N2 | 178.4° | 151.6° |
| C9 | C8 | C5 | H11 | 119.8° | 120.0° |
| C9 | C8 | C5 | H12 | 119.8° | 120.0° |
| C9 | C8 | C5 | N1 | 161.7° | 59.9° |
| C9 | C8 | C5 | C6 | 72.8° | 60.0° |
| C9 | C8 | H11 | H12 | 120.7° | 120.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H15 | 120.0° | 120.0° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C8 | C5 | N1 | C6 | 123.6° | 120.0° |
| C8 | C5 | C6 | O2 | 119.2° | 91.5° |
| C8 | C5 | C7 | H8 | 171.8° | 55.0° |
| C8 | C5 | C7 | H9 | 53.4° | 65.0° |
| C8 | C5 | N1 | H10 | 28.7° | 121.6° |
| C5 | C8 | H11 | H12 | 120.6° | 119.9° |
| C5 | C8 | C9 | H13 | 180.0° | 180.0° |
| C5 | C8 | C9 | H14 | 60.0° | 60.0° |
| C5 | C8 | C9 | H15 | 60.0° | 60.0° |
| C8 | C5 | N1 | C4 | 151.3° | 58.5° |
| C8 | C5 | C6 | N2 | 60.4° | 88.5° |
| N1 | C5 | C6 | O2 | 117.8° | 148.5° |
| N1 | C5 | C7 | H8 | 68.4° | 65.0° |
| N1 | C5 | C7 | H9 | 173.1° | 175.0° |
| C5 | N1 | H10 | C4 | 180.0° | 180.0° |
| N1 | C5 | C8 | H11 | 78.5° | 180.0° |
| N1 | C5 | C8 | H12 | 42.0° | 60.1° |
| N1 | C5 | C6 | N2 | 62.6° | 31.5° |
| C5 | C6 | O2 | N2 | 179.4° | 180.0° |
| C6 | C5 | C7 | H8 | 52.2° | 175.0° |
| C6 | C5 | C7 | H9 | 66.3° | 55.0° |
| C6 | C5 | N1 | H10 | 152.3° | 1.6° |
| C6 | C5 | C8 | H11 | 47.0° | 60.0° |
| C6 | C5 | C8 | H12 | 167.5° | 180.0° |
| C5 | C6 | N2 | C11 | 176.5° | 175.5° |
| C5 | C6 | N2 | H19 | 3.4° | 4.4° |
| C6 | C5 | N1 | C4 | 27.7° | 178.4° |
| O2 | C6 | N2 | C11 | 2.9° | 4.5° |
| O2 | C6 | N2 | H19 | 177.1° | 175.6° |
| H8 | C7 | C10 | H16 | 59.3° | 180.0° |
| H8 | C7 | C10 | H17 | 60.7° | 60.0° |
| H8 | C7 | C10 | H18 | 179.2° | 60.0° |
| H9 | C7 | C10 | H16 | 59.2° | 60.0° |
| H9 | C7 | C10 | H17 | 179.2° | 179.9° |
| H9 | C7 | C10 | H18 | 60.8° | 60.0° |
| H11 | C8 | C9 | H13 | 60.2° | 60.0° |
| H11 | C8 | C9 | H14 | 59.8° | 180.0° |
| H11 | C8 | C9 | H15 | 179.8° | 60.0° |
| H12 | C8 | C9 | H13 | 60.3° | 60.0° |
| H12 | C8 | C9 | H14 | 179.8° | 60.0° |
| H12 | C8 | C9 | H15 | 59.8° | 180.0° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
| H16 | C10 | H17 | H18 | 119.9° | 120.0° |
| C11 | N2 | H19 | C6 | 180.0° | 180.0° |
| N2 | C11 | C12 | C13 | 124.5° | 120.0° |
| N2 | C11 | C12 | H20 | 118.8° | 120.0° |
| N2 | C11 | C13 | H20 | 114.9° | 120.0° |
| N2 | C11 | C12 | O3 | 145.6° | 6.1° |
| N2 | C11 | C13 | C14 | 157.4° | 65.0° |
| N2 | C11 | C13 | H21 | 37.3° | 55.0° |
| N2 | C11 | C13 | H22 | 82.4° | 175.0° |
| N2 | C11 | C12 | N6 | 32.9° | 173.8° |
| H19 | N2 | C11 | C12 | 124.4° | 33.2° |
| H19 | N2 | C11 | C13 | 2.1° | 86.8° |
| H19 | N2 | C11 | H20 | 117.1° | 153.2° |
| C12 | C11 | C13 | H20 | 116.4° | 120.0° |
| C11 | C12 | O3 | N6 | 177.9° | 179.9° |
| C12 | C11 | C13 | C14 | 73.9° | 175.0° |
| C12 | C11 | C13 | H21 | 166.0° | 65.0° |
| C12 | C11 | C13 | H22 | 46.2° | 55.0° |
| C11 | C12 | N6 | C17 | 178.3° | 175.0° |
| C11 | C12 | N6 | H32 | 1.7° | 5.1° |
| C12 | C11 | N2 | C6 | 55.6° | 146.8° |
| C13 | C11 | C12 | O3 | 90.0° | 113.9° |
| C11 | C13 | C14 | H21 | 120.1° | 120.0° |
| C11 | C13 | C14 | H22 | 120.1° | 120.0° |
| C11 | C13 | H21 | H22 | 119.6° | 120.0° |
| C11 | C13 | C14 | C15 | 148.7° | 180.0° |
| C11 | C13 | C14 | H23 | 29.2° | 60.0° |
| C11 | C13 | C14 | H24 | 91.8° | 60.0° |
| C13 | C11 | N2 | C6 | 177.8° | 93.2° |
| C13 | C11 | C12 | N6 | 91.5° | 66.2° |
| H20 | C11 | C12 | O3 | 26.7° | 126.1° |
| H20 | C11 | C13 | C14 | 42.5° | 55.0° |
| H20 | C11 | C13 | H21 | 77.6° | 175.0° |
| H20 | C11 | C13 | H22 | 162.6° | 65.0° |
| H20 | C11 | N2 | C6 | 62.9° | 26.8° |
| H20 | C11 | C12 | N6 | 151.7° | 53.8° |
| O3 | C12 | N6 | C17 | 0.5° | 5.0° |
| O3 | C12 | N6 | H32 | 179.5° | 174.9° |
| C14 | C13 | H21 | H22 | 119.6° | 120.0° |
| C13 | C14 | C15 | H23 | 119.5° | 120.0° |
| C13 | C14 | C15 | H24 | 119.5° | 120.0° |
| C13 | C14 | H23 | H24 | 121.6° | 120.0° |
| C13 | C14 | C15 | N3 | 72.6° | 180.0° |
| C13 | C14 | C15 | H25 | 47.3° | 60.1° |
| C13 | C14 | C15 | H26 | 167.4° | 60.0° |
| H21 | C13 | C14 | C15 | 91.2° | 60.0° |
| H21 | C13 | C14 | H23 | 149.3° | 180.0° |
| H21 | C13 | C14 | H24 | 28.3° | 60.0° |
| H22 | C13 | C14 | C15 | 28.5° | 60.0° |
| H22 | C13 | C14 | H23 | 90.9° | 60.0° |
| H22 | C13 | C14 | H24 | 148.0° | 180.0° |
| C15 | C14 | H23 | H24 | 121.6° | 120.1° |
| C14 | C15 | N3 | H25 | 119.9° | 120.0° |
| C14 | C15 | N3 | H26 | 120.0° | 120.0° |
| C14 | C15 | H25 | H26 | 120.2° | 120.1° |
| C14 | C15 | N3 | C16 | 67.7° | 180.0° |
| C14 | C15 | N3 | H27 | 112.4° | 0.0° |
| H23 | C14 | C15 | N3 | 167.9° | 60.1° |
| H23 | C14 | C15 | H25 | 72.2° | 180.0° |
| H23 | C14 | C15 | H26 | 48.0° | 59.9° |
| H24 | C14 | C15 | N3 | 46.8° | 60.0° |
| H24 | C14 | C15 | H25 | 166.8° | 59.9° |
| H24 | C14 | C15 | H26 | 73.1° | 180.0° |
| N3 | C15 | H25 | H26 | 120.1° | 120.0° |
| C15 | N3 | C16 | H27 | 180.0° | 180.0° |
| C15 | N3 | C16 | N4 | 25.5° | 0.0° |
| C15 | N3 | C16 | N5 | 168.1° | 180.0° |
| H25 | C15 | N3 | C16 | 172.4° | 60.0° |
| H25 | C15 | N3 | H27 | 7.6° | 120.0° |
| H26 | C15 | N3 | C16 | 52.3° | 60.0° |
| H26 | C15 | N3 | H27 | 127.7° | 120.0° |
| N3 | C16 | N4 | N5 | 172.1° | 180.0° |
| N3 | C16 | N4 | H28 | 172.1° | 0.1° |
| N3 | C16 | N4 | H29 | 7.9° | 180.0° |
| N3 | C16 | N5 | H30 | 168.1° | 0.0° |
| N3 | C16 | N5 | H31 | 11.9° | 180.0° |
| H27 | N3 | C16 | N4 | 154.5° | 180.0° |
| H27 | N3 | C16 | N5 | 11.9° | 0.0° |
| C16 | N4 | H28 | H29 | 180.0° | 179.9° |
| N4 | C16 | N5 | H30 | 0.0° | 180.0° |
| N4 | C16 | N5 | H31 | 180.0° | 0.0° |
| N5 | C16 | N4 | H28 | 0.0° | 179.9° |
| N5 | C16 | N4 | H29 | 180.0° | 0.0° |
| C16 | N5 | H30 | H31 | 179.9° | 180.0° |
| C17 | N6 | H32 | C12 | 180.0° | 179.9° |
| N6 | C17 | C18 | O4 | 172.2° | 144.6° |
| N6 | C17 | C18 | C19 | 122.0° | 121.4° |
| N6 | C17 | C18 | C20 | 121.0° | 121.4° |
| N6 | C17 | C19 | C20 | 112.2° | 119.3° |
| N6 | C17 | C19 | C21 | 77.2° | 95.7° |
| N6 | C17 | C19 | H33 | 163.9° | 145.6° |
| N6 | C17 | C19 | H34 | 41.7° | 23.0° |
| N6 | C17 | C20 | C22 | 69.3° | 119.3° |
| N6 | C17 | C20 | H35 | 49.4° | 0.0° |
| N6 | C17 | C20 | H36 | 172.0° | 121.4° |
| N6 | C17 | C18 | N7 | 6.5° | 35.3° |
| H32 | N6 | C17 | C18 | 114.3° | 120.3° |
| H32 | N6 | C17 | C19 | 122.6° | 118.3° |
| H32 | N6 | C17 | C20 | 10.2° | 1.0° |
| O4 | C18 | C17 | N7 | 178.7° | 180.0° |
| O4 | C18 | C17 | C19 | 50.2° | 23.2° |
| O4 | C18 | C17 | C20 | 66.8° | 94.0° |
| O4 | C18 | N7 | C23 | 7.6° | 4.3° |
| O4 | C18 | N7 | H41 | 172.4° | 175.8° |
| C18 | C17 | C19 | C20 | 120.9° | 119.3° |
| C18 | C17 | C19 | C21 | 155.9° | 143.0° |
| C18 | C17 | C19 | H33 | 37.0° | 24.2° |
| C18 | C17 | C19 | H34 | 85.2° | 98.4° |
| C18 | C17 | C20 | C22 | 163.8° | 119.4° |
| C18 | C17 | C20 | H35 | 77.5° | 121.4° |
| C18 | C17 | C20 | H36 | 45.1° | 0.0° |
| C17 | C18 | N7 | C23 | 174.1° | 175.7° |
| C17 | C18 | N7 | H41 | 5.9° | 4.2° |
| C18 | C17 | N6 | C12 | 65.7° | 59.6° |
| C17 | C19 | C21 | H33 | 118.9° | 118.7° |
| C17 | C19 | C21 | H34 | 118.9° | 118.6° |
| C17 | C19 | H33 | H34 | 123.1° | 122.6° |
| C19 | C17 | C20 | C22 | 44.4° | 0.1° |
| C19 | C17 | C20 | H35 | 163.2° | 119.3° |
| C19 | C17 | C20 | H36 | 74.3° | 119.2° |
| C17 | C19 | C21 | C22 | 11.6° | 37.9° |
| C17 | C19 | C21 | H37 | 131.3° | 156.2° |
| C17 | C19 | C21 | H38 | 108.1° | 80.3° |
| C19 | C17 | N6 | C12 | 57.4° | 61.8° |
| C19 | C17 | C18 | N7 | 128.5° | 156.7° |
| C20 | C17 | C19 | C21 | 35.0° | 23.7° |
| C20 | C17 | C19 | H33 | 83.9° | 95.1° |
| C20 | C17 | C19 | H34 | 153.9° | 142.3° |
| C17 | C20 | C22 | H35 | 118.7° | 119.3° |
| C17 | C20 | C22 | H36 | 118.7° | 119.3° |
| C17 | C20 | H35 | H36 | 123.7° | 121.5° |
| C17 | C20 | C22 | C21 | 35.5° | 23.5° |
| C17 | C20 | C22 | H39 | 83.6° | 142.3° |
| C17 | C20 | C22 | H40 | 154.5° | 95.1° |
| C20 | C17 | N6 | C12 | 169.8° | 179.0° |
| C20 | C17 | C18 | N7 | 114.5° | 86.1° |
| C21 | C19 | H33 | H34 | 123.1° | 122.6° |
| C19 | C21 | C22 | C20 | 14.7° | 37.9° |
| C19 | C21 | C22 | H37 | 119.7° | 118.3° |
| C19 | C21 | C22 | H38 | 119.7° | 118.3° |
| C19 | C21 | H37 | H38 | 120.9° | 123.4° |
| C19 | C21 | C22 | H39 | 104.4° | 156.6° |
| C19 | C21 | C22 | H40 | 133.7° | 80.7° |
| H33 | C19 | C21 | C22 | 107.4° | 80.8° |
| H33 | C19 | C21 | H37 | 12.3° | 37.5° |
| H33 | C19 | C21 | H38 | 132.9° | 161.0° |
| H34 | C19 | C21 | C22 | 130.5° | 156.6° |
| H34 | C19 | C21 | H37 | 109.8° | 85.1° |
| H34 | C19 | C21 | H38 | 10.8° | 38.3° |
| C22 | C20 | H35 | H36 | 123.7° | 121.4° |
| C20 | C22 | C21 | H39 | 119.1° | 118.7° |
| C20 | C22 | C21 | H40 | 119.1° | 118.6° |
| C20 | C22 | C21 | H37 | 105.0° | 156.2° |
| C20 | C22 | C21 | H38 | 134.4° | 80.4° |
| C20 | C22 | H39 | H40 | 122.7° | 122.6° |
| H35 | C20 | C22 | C21 | 154.2° | 95.8° |
| H35 | C20 | C22 | H39 | 35.1° | 23.0° |
| H35 | C20 | C22 | H40 | 86.8° | 145.6° |
| H36 | C20 | C22 | C21 | 83.3° | 142.9° |
| H36 | C20 | C22 | H39 | 157.7° | 98.4° |
| H36 | C20 | C22 | H40 | 35.8° | 24.2° |
| C22 | C21 | H37 | H38 | 120.9° | 123.3° |
| C21 | C22 | H39 | H40 | 122.7° | 122.6° |
| H37 | C21 | C22 | H39 | 135.9° | 85.1° |
| H37 | C21 | C22 | H40 | 14.0° | 37.6° |
| H38 | C21 | C22 | H39 | 15.3° | 38.3° |
| H38 | C21 | C22 | H40 | 106.6° | 161.0° |
| N7 | C23 | C25 | C24 | 119.9° | 120.0° |
| N7 | C23 | C25 | H42 | 119.9° | 120.0° |
| N7 | C23 | C24 | H42 | 114.6° | 120.0° |
| N7 | C23 | C25 | C26 | 102.9° | 39.7° |
| N7 | C23 | C25 | C30 | 76.5° | 140.0° |
| N7 | C23 | C24 | C35 | 34.1° | 45.3° |
| N7 | C23 | C24 | C31 | 142.0° | 134.5° |
| C23 | N7 | H41 | C18 | 180.0° | 179.9° |
| C25 | C23 | C24 | H42 | 120.1° | 120.0° |
| C23 | C25 | C26 | C30 | 179.4° | 179.7° |
| C23 | C25 | C26 | C27 | 179.9° | 180.0° |
| C25 | C23 | C24 | C35 | 91.3° | 74.7° |
| C25 | C23 | C24 | C31 | 92.6° | 105.6° |
| C23 | C25 | C30 | C29 | 179.7° | 179.8° |
| C25 | C23 | N7 | H41 | 50.1° | 91.8° |
| C23 | C25 | C26 | H43 | 0.1° | 0.1° |
| C23 | C25 | C30 | H46 | 0.2° | 0.0° |
| C25 | C23 | N7 | C18 | 129.9° | 88.3° |
| C24 | C23 | C25 | C26 | 137.2° | 80.3° |
| C24 | C23 | C25 | C30 | 43.4° | 100.0° |
| C23 | C24 | C35 | C31 | 176.2° | 179.7° |
| C23 | C24 | C35 | C34 | 178.4° | 179.7° |
| C23 | C24 | C31 | C32 | 178.0° | 180.0° |
| C24 | C23 | N7 | H41 | 76.1° | 28.1° |
| C23 | C24 | C31 | H47 | 2.0° | 0.0° |
| C23 | C24 | C35 | H50 | 1.6° | 0.0° |
| C24 | C23 | N7 | C18 | 103.8° | 151.8° |
| C25 | C26 | C27 | H43 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.3° | 0.0° |
| C26 | C25 | C30 | C29 | 0.3° | 0.5° |
| C26 | C25 | C23 | H42 | 17.0° | 159.7° |
| C25 | C26 | C27 | H44 | 179.7° | 180.0° |
| C26 | C25 | C30 | H46 | 179.6° | 179.7° |
| C27 | C26 | C25 | C30 | 0.4° | 0.3° |
| C26 | C27 | C28 | H44 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | F1 | 179.9° | 180.0° |
| C25 | C30 | C29 | H46 | 180.0° | 179.8° |
| C25 | C30 | C29 | C28 | 0.1° | 0.5° |
| C30 | C25 | C23 | H42 | 163.6° | 20.0° |
| C30 | C25 | C26 | H43 | 179.6° | 179.8° |
| C25 | C30 | C29 | H45 | 179.9° | 179.7° |
| C24 | C35 | C34 | H50 | 180.0° | 179.7° |
| C24 | C35 | C34 | C33 | 0.9° | 0.5° |
| C35 | C24 | C31 | C32 | 2.2° | 0.3° |
| C35 | C24 | C23 | H42 | 148.6° | 165.3° |
| C35 | C24 | C31 | H47 | 177.8° | 179.8° |
| C24 | C35 | C34 | H49 | 179.1° | 179.8° |
| C34 | C35 | C24 | C31 | 2.2° | 0.5° |
| C35 | C34 | C33 | H49 | 180.0° | 179.7° |
| C35 | C34 | C33 | C32 | 0.3° | 0.3° |
| C35 | C34 | C33 | F2 | 179.5° | 179.7° |
| C24 | C31 | C32 | H47 | 180.0° | 179.9° |
| C24 | C31 | C32 | C33 | 1.0° | 0.0° |
| C31 | C24 | C23 | H42 | 27.4° | 14.5° |
| C24 | C31 | C32 | H48 | 179.0° | 180.0° |
| C31 | C24 | C35 | H50 | 177.8° | 179.8° |
| C27 | C28 | C29 | C30 | 0.1° | 0.2° |
| C27 | C28 | C29 | F1 | 179.8° | 180.0° |
| C28 | C27 | C26 | H43 | 179.8° | 180.0° |
| C27 | C28 | C29 | H45 | 179.9° | 180.0° |
| C30 | C29 | C28 | H45 | 180.0° | 179.8° |
| C30 | C29 | C28 | F1 | 179.9° | 179.8° |
| C34 | C33 | C32 | C31 | 0.3° | 0.0° |
| C34 | C33 | C32 | F2 | 179.8° | 180.0° |
| C34 | C33 | C32 | H48 | 179.7° | 180.0° |
| C33 | C34 | C35 | H50 | 179.1° | 179.8° |
| C31 | C32 | C33 | H48 | 180.0° | 180.0° |
| C31 | C32 | C33 | F2 | 179.5° | 180.0° |
| C29 | C28 | C27 | H44 | 180.0° | 180.0° |
| C28 | C29 | C30 | H46 | 179.9° | 179.7° |
| F1 | C28 | C27 | H44 | 0.2° | 0.0° |
| F1 | C28 | C29 | H45 | 0.1° | 0.0° |
| C33 | C32 | C31 | H47 | 179.0° | 180.0° |
| C32 | C33 | C34 | H49 | 179.7° | 180.0° |
| F2 | C33 | C32 | H48 | 0.5° | 0.0° |
| F2 | C33 | C34 | H49 | 0.5° | 0.0° |
| H41 | N7 | C23 | H42 | 169.6° | 148.2° |
| H42 | C23 | N7 | C18 | 10.4° | 31.8° |
| H43 | C26 | C27 | H44 | 0.3° | 0.0° |
| H45 | C29 | C30 | H46 | 0.1° | 0.1° |
| H47 | C31 | C32 | H48 | 0.9° | 0.0° |
| H49 | C34 | C35 | H50 | 0.9° | 0.1° |
