PRD_002394
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.60Å | |
| C3 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| O2 | C7 | sing | 1.35Å | 1.51Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.48Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.43Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.46Å | 1.47Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.48Å | |
| C14 | C16 | sing | 1.53Å | 1.48Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C17 | C19 | sing | 1.53Å | 1.45Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| O5 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | N4 | sing | 1.34Å | 1.43Å | |
| C25 | C22 | sing | 1.51Å | 1.50Å | |
| N4 | C24 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C22 | C23 | sing | 1.55Å | 1.56Å | |
| C24 | C23 | sing | 1.55Å | 1.50Å | |
| C21 | C20 | sing | 1.53Å | 1.57Å | |
| N3 | C20 | sing | 1.47Å | 1.41Å | |
| C20 | C26 | sing | 1.53Å | 1.58Å | |
| C26 | O6 | sing | 1.43Å | 1.38Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| O7 | C27 | doub | 1.21Å | 1.23Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| O6 | H39 | sing | 0.97Å | 0.95Å | |
| N5 | C28 | sing | 1.46Å | 1.42Å | |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C30 | C29 | sing | 1.53Å | 1.50Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C7 | N1 | sing | 1.35Å | 1.46Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| C15 | N3 | sing | 1.35Å | 1.35Å | |
| C27 | N5 | sing | 1.35Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 120.1° | 120.1° |
| C1 | C4 | C6 | 124.3° | 120.0° |
| C4 | C1 | H1 | 119.9° | 120.0° |
| C1 | C4 | H4 | 117.8° | 120.0° |
| C1 | C2 | C3 | 118.1° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | H2 | 120.9° | 120.0° |
| C4 | C6 | C5 | 114.3° | 119.9° |
| C4 | C6 | O2 | 120.9° | 120.0° |
| C6 | C4 | H4 | 117.8° | 120.0° |
| C2 | C3 | C5 | 121.8° | 120.1° |
| C3 | C2 | H2 | 121.0° | 120.0° |
| C2 | C3 | H3 | 119.1° | 120.0° |
| C5 | C6 | O2 | 124.6° | 120.0° |
| C6 | C5 | C3 | 121.2° | 119.9° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C6 | O2 | C7 | 115.7° | 117.0° |
| C5 | C3 | H3 | 119.1° | 119.9° |
| C3 | C5 | H5 | 119.4° | 120.1° |
| O2 | C7 | O1 | 113.8° | 120.0° |
| O2 | C7 | N1 | 132.2° | 120.0° |
| O1 | C7 | N1 | 113.9° | 120.0° |
| C8 | N1 | H6 | 119.3° | 120.0° |
| N1 | C8 | C9 | 112.0° | 109.5° |
| N1 | C8 | C10 | 117.5° | 109.5° |
| N1 | C8 | H7 | 108.9° | 109.4° |
| C8 | N1 | C7 | 121.3° | 120.0° |
| H6 | N1 | C7 | 119.3° | 119.9° |
| C9 | C8 | C10 | 102.2° | 109.5° |
| C9 | C8 | H7 | 108.0° | 109.5° |
| C8 | C9 | O3 | 117.3° | 120.0° |
| C8 | C9 | N2 | 120.2° | 120.0° |
| C10 | C8 | H7 | 107.8° | 109.5° |
| C8 | C10 | C11 | 115.1° | 109.5° |
| C8 | C10 | H8 | 108.0° | 109.4° |
| C8 | C10 | H9 | 108.0° | 109.5° |
| O3 | C9 | N2 | 122.5° | 120.0° |
| C11 | C10 | H8 | 108.0° | 109.5° |
| C11 | C10 | H9 | 108.0° | 109.5° |
| C10 | C11 | C12 | 116.2° | 109.5° |
| C10 | C11 | C13 | 108.5° | 109.4° |
| C10 | C11 | H10 | 107.9° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| C12 | C11 | C13 | 108.4° | 109.5° |
| C12 | C11 | H10 | 107.0° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.4° | 109.5° |
| C13 | C11 | H10 | 108.5° | 109.4° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.4° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| C14 | N2 | H17 | 118.3° | 120.0° |
| N2 | C14 | C15 | 108.9° | 109.5° |
| N2 | C14 | C16 | 113.4° | 109.4° |
| N2 | C14 | H18 | 108.6° | 109.5° |
| C14 | N2 | C9 | 123.4° | 120.0° |
| H17 | N2 | C9 | 118.3° | 119.9° |
| C15 | C14 | C16 | 108.9° | 109.5° |
| C15 | C14 | H18 | 108.5° | 109.5° |
| C14 | C15 | O4 | 115.3° | 120.0° |
| C14 | C15 | N3 | 121.8° | 120.0° |
| C16 | C14 | H18 | 108.5° | 109.4° |
| C14 | C16 | C17 | 110.9° | 109.5° |
| C14 | C16 | H19 | 109.1° | 109.5° |
| C14 | C16 | H20 | 109.1° | 109.4° |
| O4 | C15 | N3 | 122.9° | 120.0° |
| C17 | C16 | H19 | 109.1° | 109.5° |
| C17 | C16 | H20 | 109.1° | 109.5° |
| C16 | C17 | C18 | 114.0° | 109.5° |
| C16 | C17 | C19 | 111.5° | 109.5° |
| C16 | C17 | H21 | 105.9° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| C18 | C17 | C19 | 110.8° | 109.5° |
| C18 | C17 | H21 | 106.9° | 109.5° |
| C17 | C18 | H22 | 109.5° | 109.5° |
| C17 | C18 | H23 | 109.5° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C19 | C17 | H21 | 107.2° | 109.4° |
| C17 | C19 | H25 | 109.5° | 109.5° |
| C17 | C19 | H26 | 109.5° | 109.5° |
| C17 | C19 | H27 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H22 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.4° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.4° |
| H25 | C19 | H27 | 109.5° | 109.4° |
| H26 | C19 | H27 | 109.5° | 109.5° |
| O5 | C25 | N4 | 130.5° | 124.9° |
| O5 | C25 | C22 | 123.3° | 125.0° |
| N4 | C25 | C22 | 106.2° | 110.1° |
| C25 | N4 | C24 | 113.5° | 111.3° |
| C25 | N4 | H37 | 123.2° | 124.4° |
| C25 | C22 | C21 | 113.9° | 110.4° |
| C25 | C22 | C23 | 104.5° | 104.2° |
| C25 | C22 | H32 | 107.6° | 110.6° |
| N4 | C24 | C23 | 102.7° | 105.5° |
| N4 | C24 | H35 | 111.1° | 110.3° |
| N4 | C24 | H36 | 111.1° | 110.3° |
| C24 | N4 | H37 | 123.3° | 124.3° |
| C21 | C22 | C23 | 116.4° | 110.5° |
| C22 | C21 | C20 | 113.5° | 109.5° |
| C22 | C21 | H30 | 108.5° | 109.5° |
| C22 | C21 | H31 | 108.5° | 109.4° |
| C21 | C22 | H32 | 107.0° | 110.4° |
| C22 | C23 | C24 | 105.8° | 101.7° |
| C23 | C22 | H32 | 107.0° | 110.5° |
| C22 | C23 | H33 | 110.4° | 111.0° |
| C22 | C23 | H34 | 110.4° | 111.0° |
| C24 | C23 | H33 | 110.4° | 111.0° |
| C24 | C23 | H34 | 110.4° | 111.0° |
| C23 | C24 | H35 | 111.1° | 110.2° |
| C23 | C24 | H36 | 111.1° | 110.3° |
| C21 | C20 | N3 | 110.1° | 109.5° |
| C21 | C20 | C26 | 114.3° | 109.5° |
| C21 | C20 | H29 | 108.4° | 109.5° |
| C20 | C21 | H30 | 108.5° | 109.5° |
| C20 | C21 | H31 | 108.5° | 109.5° |
| N3 | C20 | C26 | 105.3° | 109.5° |
| C20 | N3 | H28 | 116.6° | 120.0° |
| N3 | C20 | H29 | 110.5° | 109.5° |
| C20 | N3 | C15 | 126.9° | 120.0° |
| C20 | C26 | O6 | 103.7° | 109.4° |
| C20 | C26 | C27 | 109.0° | 109.5° |
| C26 | C20 | H29 | 108.2° | 109.4° |
| C20 | C26 | H38 | 112.2° | 109.4° |
| O6 | C26 | C27 | 102.4° | 109.5° |
| O6 | C26 | H38 | 115.6° | 109.5° |
| C26 | O6 | H39 | 109.5° | 114.0° |
| C26 | C27 | O7 | 117.5° | 120.0° |
| C27 | C26 | H38 | 113.1° | 109.5° |
| C26 | C27 | N5 | 121.3° | 120.0° |
| O7 | C27 | N5 | 121.3° | 120.0° |
| H28 | N3 | C15 | 116.5° | 120.0° |
| H30 | C21 | H31 | 109.5° | 109.5° |
| H33 | C23 | H34 | 109.5° | 110.9° |
| H35 | C24 | H36 | 109.4° | 110.2° |
| N5 | C28 | C30 | 119.4° | 117.5° |
| N5 | C28 | C29 | 115.7° | 117.5° |
| C28 | N5 | H40 | 116.8° | 120.0° |
| N5 | C28 | H41 | 118.0° | 115.5° |
| C28 | N5 | C27 | 126.5° | 120.0° |
| C30 | C28 | C29 | 58.4° | 60.0° |
| C28 | C30 | C29 | 60.8° | 60.0° |
| C30 | C28 | H41 | 115.8° | 117.5° |
| C28 | C30 | H44 | 119.9° | 117.5° |
| C28 | C30 | H45 | 119.8° | 117.5° |
| C28 | C29 | C30 | 60.8° | 60.0° |
| C29 | C28 | H41 | 115.8° | 117.5° |
| C28 | C29 | H42 | 119.9° | 117.5° |
| C28 | C29 | H43 | 119.9° | 117.5° |
| C30 | C29 | H42 | 119.8° | 117.5° |
| C30 | C29 | H43 | 119.9° | 117.5° |
| C29 | C30 | H44 | 119.8° | 117.5° |
| C29 | C30 | H45 | 119.8° | 117.5° |
| H40 | N5 | C27 | 116.8° | 120.0° |
| H42 | C29 | H43 | 109.5° | 115.5° |
| H44 | C30 | H45 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C4 | C6 | H4 | 180.0° | 180.0° |
| C4 | C1 | C2 | C3 | 4.2° | 0.0° |
| C1 | C4 | C6 | C5 | 1.2° | 0.0° |
| C1 | C4 | C6 | O2 | 175.7° | 180.0° |
| C4 | C1 | C2 | H2 | 175.9° | 180.0° |
| C2 | C1 | C4 | C6 | 2.9° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C5 | 4.1° | 0.0° |
| C1 | C2 | C3 | H3 | 176.0° | 180.0° |
| C2 | C1 | C4 | H4 | 177.1° | 180.0° |
| C4 | C6 | C5 | O2 | 174.2° | 180.0° |
| C4 | C6 | C5 | C3 | 1.0° | 0.0° |
| C4 | C6 | O2 | C7 | 48.3° | 70.8° |
| C6 | C4 | C1 | H1 | 177.0° | 179.7° |
| C4 | C6 | C5 | H5 | 179.0° | 179.9° |
| C2 | C3 | C5 | C6 | 2.5° | 0.0° |
| C2 | C3 | C5 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 175.8° | 179.7° |
| C2 | C3 | C5 | H5 | 177.5° | 179.9° |
| C6 | C5 | C3 | H5 | 180.0° | 180.0° |
| C5 | C6 | O2 | C7 | 125.6° | 109.2° |
| C6 | C5 | C3 | H3 | 177.5° | 180.0° |
| C5 | C6 | C4 | H4 | 178.8° | 180.0° |
| O2 | C6 | C5 | C3 | 175.2° | 180.0° |
| C6 | O2 | C7 | O1 | 65.2° | 6.0° |
| O2 | C6 | C4 | H4 | 4.3° | 0.0° |
| O2 | C6 | C5 | H5 | 4.8° | 0.1° |
| C6 | O2 | C7 | N1 | 109.4° | 174.0° |
| C5 | C3 | C2 | H2 | 176.0° | 180.0° |
| O2 | C7 | O1 | N1 | 175.6° | 180.0° |
| O2 | C7 | N1 | C8 | 173.7° | 180.0° |
| O2 | C7 | N1 | H6 | 6.3° | 0.0° |
| O1 | C7 | N1 | C8 | 0.9° | 0.0° |
| O1 | C7 | N1 | H6 | 179.1° | 180.0° |
| H1 | C1 | C2 | H2 | 4.2° | 0.3° |
| H1 | C1 | C4 | H4 | 3.0° | 0.3° |
| H2 | C2 | C3 | H3 | 4.0° | 0.1° |
| H3 | C3 | C5 | H5 | 2.5° | 0.0° |
| C8 | N1 | H6 | C7 | 180.0° | 180.0° |
| N1 | C8 | C9 | C10 | 126.6° | 120.0° |
| N1 | C8 | C9 | H7 | 119.9° | 120.0° |
| N1 | C8 | C10 | H7 | 123.4° | 120.0° |
| N1 | C8 | C9 | O3 | 57.4° | 0.0° |
| N1 | C8 | C10 | C11 | 89.7° | 64.9° |
| N1 | C8 | C10 | H8 | 31.1° | 55.0° |
| N1 | C8 | C10 | H9 | 149.5° | 175.0° |
| N1 | C8 | C9 | N2 | 124.5° | 180.0° |
| H6 | N1 | C8 | C9 | 78.2° | 25.0° |
| H6 | N1 | C8 | C10 | 39.6° | 95.0° |
| H6 | N1 | C8 | H7 | 162.4° | 145.0° |
| C9 | C8 | C10 | H7 | 113.7° | 120.0° |
| C8 | C9 | O3 | N2 | 178.0° | 180.0° |
| C9 | C8 | C10 | C11 | 147.4° | 175.1° |
| C9 | C8 | C10 | H8 | 91.8° | 65.0° |
| C9 | C8 | C10 | H9 | 26.5° | 55.0° |
| C8 | C9 | N2 | C14 | 176.6° | 180.0° |
| C8 | C9 | N2 | H17 | 3.4° | 0.0° |
| C9 | C8 | N1 | C7 | 101.8° | 155.0° |
| C10 | C8 | C9 | O3 | 69.2° | 120.0° |
| C8 | C10 | C11 | H8 | 120.8° | 119.9° |
| C8 | C10 | C11 | H9 | 120.8° | 120.0° |
| C8 | C10 | H8 | H9 | 117.4° | 120.0° |
| C8 | C10 | C11 | C12 | 39.8° | 175.0° |
| C8 | C10 | C11 | C13 | 82.6° | 65.0° |
| C8 | C10 | C11 | H10 | 160.0° | 54.9° |
| C10 | C8 | N1 | C7 | 140.4° | 85.0° |
| C10 | C8 | C9 | N2 | 108.9° | 60.0° |
| H7 | C8 | C9 | O3 | 177.3° | 120.0° |
| H7 | C8 | C10 | C11 | 33.7° | 55.0° |
| H7 | C8 | C10 | H8 | 154.5° | 175.0° |
| H7 | C8 | C10 | H9 | 87.2° | 65.0° |
| H7 | C8 | N1 | C7 | 17.6° | 35.0° |
| H7 | C8 | C9 | N2 | 4.6° | 60.0° |
| O3 | C9 | N2 | C14 | 1.4° | 0.0° |
| O3 | C9 | N2 | H17 | 178.6° | 180.0° |
| C11 | C10 | H8 | H9 | 117.4° | 120.0° |
| C10 | C11 | C12 | C13 | 122.5° | 120.0° |
| C10 | C11 | C12 | H10 | 120.7° | 120.0° |
| C10 | C11 | C13 | H10 | 117.0° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 60.0° |
| C10 | C11 | C12 | H12 | 60.0° | 180.0° |
| C10 | C11 | C12 | H13 | 60.0° | 60.0° |
| C10 | C11 | C13 | H14 | 180.0° | 60.0° |
| C10 | C11 | C13 | H15 | 60.0° | 179.9° |
| C10 | C11 | C13 | H16 | 60.0° | 60.0° |
| H8 | C10 | C11 | C12 | 160.7° | 55.0° |
| H8 | C10 | C11 | C13 | 38.2° | 175.1° |
| H8 | C10 | C11 | H10 | 79.2° | 65.0° |
| H9 | C10 | C11 | C12 | 81.0° | 65.0° |
| H9 | C10 | C11 | C13 | 156.6° | 55.0° |
| H9 | C10 | C11 | H10 | 39.2° | 175.0° |
| C12 | C11 | C13 | H10 | 115.9° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.1° |
| C12 | C11 | C13 | H14 | 52.9° | 180.0° |
| C12 | C11 | C13 | H15 | 67.1° | 59.9° |
| C12 | C11 | C13 | H16 | 172.9° | 60.0° |
| C13 | C11 | C12 | H11 | 57.5° | 60.0° |
| C13 | C11 | C12 | H12 | 177.6° | 60.0° |
| C13 | C11 | C12 | H13 | 62.5° | 180.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.1° |
| C11 | C13 | H14 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 59.3° | 180.0° |
| H10 | C11 | C12 | H12 | 60.7° | 60.0° |
| H10 | C11 | C12 | H13 | 179.3° | 60.0° |
| H10 | C11 | C13 | H14 | 63.0° | 60.0° |
| H10 | C11 | C13 | H15 | 177.0° | 60.1° |
| H10 | C11 | C13 | H16 | 57.0° | 180.0° |
| H11 | C12 | H12 | H13 | 120.0° | 119.9° |
| H14 | C13 | H15 | H16 | 119.9° | 119.9° |
| C14 | N2 | H17 | C9 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 124.1° | 120.0° |
| N2 | C14 | C15 | H18 | 118.0° | 120.0° |
| N2 | C14 | C16 | H18 | 120.7° | 120.0° |
| N2 | C14 | C15 | O4 | 50.9° | 0.0° |
| N2 | C14 | C16 | C17 | 63.3° | 65.0° |
| N2 | C14 | C16 | H19 | 56.9° | 55.0° |
| N2 | C14 | C16 | H20 | 176.4° | 175.0° |
| N2 | C14 | C15 | N3 | 128.6° | 180.0° |
| H17 | N2 | C14 | C15 | 108.3° | 25.0° |
| H17 | N2 | C14 | C16 | 13.1° | 95.0° |
| H17 | N2 | C14 | H18 | 133.8° | 145.0° |
| C15 | C14 | C16 | H18 | 117.9° | 120.0° |
| C14 | C15 | O4 | N3 | 179.5° | 180.0° |
| C15 | C14 | C16 | C17 | 175.3° | 175.0° |
| C15 | C14 | C16 | H19 | 64.5° | 65.0° |
| C15 | C14 | C16 | H20 | 55.0° | 54.9° |
| C14 | C15 | N3 | C20 | 176.1° | 175.1° |
| C14 | C15 | N3 | H28 | 3.9° | 4.9° |
| C15 | C14 | N2 | C9 | 71.7° | 155.0° |
| C16 | C14 | C15 | O4 | 73.2° | 120.0° |
| C14 | C16 | C17 | H19 | 120.2° | 120.0° |
| C14 | C16 | C17 | H20 | 120.2° | 120.0° |
| C14 | C16 | H19 | H20 | 119.4° | 119.9° |
| C14 | C16 | C17 | C18 | 164.1° | 175.0° |
| C14 | C16 | C17 | C19 | 69.5° | 65.0° |
| C14 | C16 | C17 | H21 | 46.8° | 55.0° |
| C16 | C14 | N2 | C9 | 166.9° | 85.0° |
| C16 | C14 | C15 | N3 | 107.3° | 60.0° |
| H18 | C14 | C15 | O4 | 168.9° | 120.1° |
| H18 | C14 | C16 | C17 | 57.4° | 55.0° |
| H18 | C14 | C16 | H19 | 177.6° | 175.0° |
| H18 | C14 | C16 | H20 | 62.8° | 65.0° |
| H18 | C14 | N2 | C9 | 46.2° | 34.9° |
| H18 | C14 | C15 | N3 | 10.6° | 60.0° |
| O4 | C15 | N3 | C20 | 4.4° | 4.9° |
| O4 | C15 | N3 | H28 | 175.6° | 175.1° |
| C17 | C16 | H19 | H20 | 119.4° | 120.0° |
| C16 | C17 | C18 | C19 | 126.8° | 120.0° |
| C16 | C17 | C18 | H21 | 116.6° | 120.0° |
| C16 | C17 | C19 | H21 | 115.5° | 120.0° |
| C16 | C17 | C18 | H22 | 180.0° | 60.0° |
| C16 | C17 | C18 | H23 | 60.0° | 180.0° |
| C16 | C17 | C18 | H24 | 60.0° | 60.0° |
| C16 | C17 | C19 | H25 | 180.0° | 60.0° |
| C16 | C17 | C19 | H26 | 60.0° | 60.0° |
| C16 | C17 | C19 | H27 | 60.0° | 180.0° |
| H19 | C16 | C17 | C18 | 43.9° | 55.0° |
| H19 | C16 | C17 | C19 | 170.3° | 175.0° |
| H19 | C16 | C17 | H21 | 73.4° | 65.0° |
| H20 | C16 | C17 | C18 | 75.7° | 65.0° |
| H20 | C16 | C17 | C19 | 50.7° | 55.0° |
| H20 | C16 | C17 | H21 | 167.1° | 175.0° |
| C18 | C17 | C19 | H21 | 116.4° | 120.0° |
| C17 | C18 | H22 | H23 | 120.0° | 120.0° |
| C17 | C18 | H22 | H24 | 120.0° | 120.0° |
| C17 | C18 | H23 | H24 | 120.0° | 120.0° |
| C18 | C17 | C19 | H25 | 51.9° | 60.0° |
| C18 | C17 | C19 | H26 | 68.1° | 180.0° |
| C18 | C17 | C19 | H27 | 171.9° | 59.9° |
| C19 | C17 | C18 | H22 | 53.2° | 60.0° |
| C19 | C17 | C18 | H23 | 173.2° | 60.0° |
| C19 | C17 | C18 | H24 | 66.8° | 180.0° |
| C17 | C19 | H25 | H26 | 120.0° | 120.0° |
| C17 | C19 | H25 | H27 | 120.0° | 120.0° |
| C17 | C19 | H26 | H27 | 120.0° | 120.1° |
| H21 | C17 | C18 | H22 | 63.4° | 180.0° |
| H21 | C17 | C18 | H23 | 56.6° | 60.0° |
| H21 | C17 | C18 | H24 | 176.6° | 60.0° |
| H21 | C17 | C19 | H25 | 64.5° | 180.0° |
| H21 | C17 | C19 | H26 | 175.5° | 60.1° |
| H21 | C17 | C19 | H27 | 55.5° | 60.0° |
| H22 | C18 | H23 | H24 | 120.0° | 120.0° |
| H25 | C19 | H26 | H27 | 120.0° | 120.0° |
| O5 | C25 | N4 | C22 | 179.6° | 180.0° |
| O5 | C25 | N4 | C24 | 179.7° | 179.6° |
| O5 | C25 | C22 | C21 | 36.1° | 45.1° |
| O5 | C25 | C22 | C23 | 164.1° | 163.7° |
| O5 | C25 | C22 | H32 | 82.3° | 77.5° |
| O5 | C25 | N4 | H37 | 0.3° | 0.4° |
| C25 | N4 | C24 | H37 | 180.0° | 180.0° |
| N4 | C25 | C22 | C21 | 144.3° | 134.9° |
| N4 | C25 | C22 | C23 | 16.3° | 16.3° |
| C25 | N4 | C24 | C23 | 16.5° | 17.0° |
| N4 | C25 | C22 | H32 | 97.3° | 102.5° |
| C25 | N4 | C24 | H35 | 102.4° | 136.0° |
| C25 | N4 | C24 | H36 | 135.4° | 102.0° |
| C22 | C25 | N4 | C24 | 0.2° | 0.4° |
| C25 | C22 | C21 | C23 | 121.7° | 114.8° |
| C25 | C22 | C21 | H32 | 118.8° | 122.6° |
| C25 | C22 | C23 | H32 | 114.0° | 118.8° |
| C25 | C22 | C23 | C24 | 26.5° | 24.8° |
| C25 | C22 | C21 | C20 | 178.1° | 71.4° |
| C25 | C22 | C21 | H30 | 61.3° | 48.7° |
| C25 | C22 | C21 | H31 | 57.5° | 168.6° |
| C25 | C22 | C23 | H33 | 92.9° | 93.3° |
| C25 | C22 | C23 | H34 | 145.9° | 142.9° |
| C22 | C25 | N4 | H37 | 179.9° | 179.6° |
| N4 | C24 | C23 | C22 | 25.6° | 25.4° |
| N4 | C24 | C23 | H35 | 118.9° | 119.0° |
| N4 | C24 | C23 | H36 | 118.9° | 119.1° |
| N4 | C24 | C23 | H33 | 93.8° | 92.7° |
| N4 | C24 | C23 | H34 | 145.1° | 143.6° |
| N4 | C24 | H35 | H36 | 123.1° | 122.0° |
| C21 | C22 | C23 | H32 | 119.5° | 122.5° |
| C21 | C22 | C23 | C24 | 153.0° | 143.5° |
| C22 | C21 | C20 | H30 | 120.6° | 120.0° |
| C22 | C21 | C20 | H31 | 120.6° | 119.9° |
| C22 | C21 | C20 | N3 | 69.8° | 174.2° |
| C22 | C21 | C20 | C26 | 172.0° | 65.7° |
| C22 | C21 | C20 | H29 | 51.2° | 54.2° |
| C22 | C21 | H30 | H31 | 118.2° | 119.9° |
| C21 | C22 | C23 | H33 | 33.6° | 25.3° |
| C21 | C22 | C23 | H34 | 87.6° | 98.4° |
| C22 | C23 | C24 | H33 | 119.4° | 118.1° |
| C22 | C23 | C24 | H34 | 119.4° | 118.1° |
| C23 | C22 | C21 | C20 | 60.2° | 173.8° |
| C23 | C22 | C21 | H30 | 60.4° | 66.1° |
| C23 | C22 | C21 | H31 | 179.2° | 53.8° |
| C22 | C23 | H33 | H34 | 121.7° | 123.8° |
| C22 | C23 | C24 | H35 | 93.3° | 144.4° |
| C22 | C23 | C24 | H36 | 144.6° | 93.7° |
| C24 | C23 | C22 | H32 | 87.5° | 94.0° |
| C24 | C23 | H33 | H34 | 121.7° | 123.8° |
| C23 | C24 | H35 | H36 | 123.1° | 121.9° |
| C23 | C24 | N4 | H37 | 163.5° | 163.0° |
| C21 | C20 | N3 | C26 | 123.6° | 120.0° |
| C21 | C20 | N3 | H29 | 119.7° | 120.0° |
| C21 | C20 | C26 | H29 | 120.9° | 120.0° |
| C21 | C20 | C26 | O6 | 167.0° | 60.0° |
| C21 | C20 | C26 | C27 | 84.5° | 180.0° |
| C21 | C20 | N3 | H28 | 55.8° | 97.5° |
| C20 | C21 | H30 | H31 | 118.2° | 120.0° |
| C20 | C21 | C22 | H32 | 59.3° | 51.3° |
| C21 | C20 | C26 | H38 | 41.6° | 60.0° |
| C21 | C20 | N3 | C15 | 124.2° | 82.6° |
| N3 | C20 | C26 | H29 | 118.2° | 120.0° |
| N3 | C20 | C26 | O6 | 46.1° | 60.0° |
| N3 | C20 | C26 | C27 | 154.6° | 60.0° |
| C20 | N3 | H28 | C15 | 180.0° | 180.0° |
| N3 | C20 | C21 | H30 | 169.6° | 54.2° |
| N3 | C20 | C21 | H31 | 50.8° | 65.8° |
| N3 | C20 | C26 | H38 | 79.3° | 180.0° |
| C20 | C26 | O6 | C27 | 113.3° | 120.0° |
| C20 | C26 | O6 | H38 | 123.2° | 120.0° |
| C20 | C26 | C27 | H38 | 125.6° | 120.0° |
| C20 | C26 | C27 | O7 | 65.9° | 115.0° |
| C26 | C20 | N3 | H28 | 67.8° | 22.6° |
| C26 | C20 | C21 | H30 | 51.4° | 174.2° |
| C26 | C20 | C21 | H31 | 67.4° | 54.2° |
| C20 | C26 | O6 | H39 | 180.0° | 60.0° |
| C26 | C20 | N3 | C15 | 112.2° | 157.4° |
| C20 | C26 | C27 | N5 | 113.9° | 65.0° |
| O6 | C26 | C27 | H38 | 125.1° | 120.0° |
| O6 | C26 | C27 | O7 | 175.2° | 5.0° |
| O6 | C26 | C20 | H29 | 72.1° | 180.0° |
| O6 | C26 | C27 | N5 | 4.5° | 175.0° |
| C26 | C27 | O7 | N5 | 179.7° | 180.0° |
| C27 | C26 | C20 | H29 | 36.4° | 60.0° |
| C27 | C26 | O6 | H39 | 66.6° | 60.0° |
| C26 | C27 | N5 | C28 | 180.0° | 180.0° |
| C26 | C27 | N5 | H40 | 0.0° | 0.0° |
| O7 | C27 | C26 | H38 | 59.7° | 125.0° |
| O7 | C27 | N5 | C28 | 0.3° | 0.0° |
| O7 | C27 | N5 | H40 | 179.8° | 180.0° |
| H28 | N3 | C20 | H29 | 175.5° | 142.5° |
| H29 | C20 | C21 | H30 | 69.4° | 65.8° |
| H29 | C20 | C21 | H31 | 171.8° | 174.2° |
| H29 | C20 | C26 | H38 | 162.5° | 60.0° |
| H29 | C20 | N3 | C15 | 4.5° | 37.5° |
| H30 | C21 | C22 | H32 | 179.9° | 171.3° |
| H31 | C21 | C22 | H32 | 61.3° | 68.7° |
| H32 | C22 | C23 | H33 | 153.1° | 147.9° |
| H32 | C22 | C23 | H34 | 32.0° | 24.1° |
| H33 | C23 | C24 | H35 | 147.3° | 26.3° |
| H33 | C23 | C24 | H36 | 25.1° | 148.2° |
| H34 | C23 | C24 | H35 | 26.1° | 97.4° |
| H34 | C23 | C24 | H36 | 96.0° | 24.5° |
| H35 | C24 | N4 | H37 | 77.6° | 44.0° |
| H36 | C24 | N4 | H37 | 44.6° | 77.9° |
| H38 | C26 | O6 | H39 | 56.8° | 179.9° |
| H38 | C26 | C27 | N5 | 120.5° | 55.0° |
| N5 | C28 | C30 | C29 | 103.8° | 107.5° |
| N5 | C28 | C30 | H41 | 150.6° | 144.9° |
| N5 | C28 | C29 | H41 | 144.3° | 145.1° |
| C28 | N5 | H40 | C27 | 180.0° | 179.9° |
| N5 | C28 | C29 | H42 | 0.4° | 0.0° |
| N5 | C28 | C29 | H43 | 140.2° | 145.0° |
| N5 | C28 | C30 | H44 | 146.6° | 145.0° |
| N5 | C28 | C30 | H45 | 5.9° | 0.1° |
| C30 | C28 | C29 | H41 | 105.6° | 107.5° |
| C28 | C30 | C29 | H44 | 109.7° | 107.5° |
| C28 | C30 | C29 | H45 | 109.7° | 107.5° |
| C30 | C28 | N5 | H40 | 21.4° | 25.1° |
| C30 | C28 | C29 | H42 | 109.7° | 107.5° |
| C30 | C28 | C29 | H43 | 109.7° | 107.5° |
| C28 | C30 | H44 | H45 | 144.3° | 145.8° |
| C30 | C28 | N5 | C27 | 158.6° | 155.0° |
| C29 | C28 | N5 | H40 | 88.0° | 43.6° |
| C28 | C29 | H42 | H43 | 144.3° | 145.7° |
| C29 | C28 | N5 | C27 | 92.0° | 136.4° |
| C30 | C29 | H42 | H43 | 144.3° | 145.6° |
| C29 | C30 | H44 | H45 | 144.3° | 145.7° |
| H40 | N5 | C28 | H41 | 128.6° | 170.7° |
| H41 | C28 | C29 | H42 | 144.7° | 145.1° |
| H41 | C28 | C29 | H43 | 4.1° | 0.0° |
| H41 | C28 | C30 | H44 | 4.0° | 0.1° |
| H41 | C28 | C30 | H45 | 144.7° | 145.0° |
| H41 | C28 | N5 | C27 | 51.4° | 9.4° |
| H42 | C29 | C30 | H44 | 140.6° | 145.0° |
| H42 | C29 | C30 | H45 | 0.0° | 0.0° |
| H43 | C29 | C30 | H44 | 0.0° | 0.0° |
| H43 | C29 | C30 | H45 | 140.6° | 145.0° |
