PRD_000897
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| 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 | 1.53Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| 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 | 1.22Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C8 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| N2 | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| 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 | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.48Å | 1.45Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | N4 | sing | 1.47Å | 1.46Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | C17 | sing | 1.37Å | 1.34Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C17 | N5 | sing | 1.33Å | 1.27Å | |
| C17 | N6 | doub | 1.33Å | 1.27Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| N7 | C18 | sing | 1.48Å | 1.45Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | O4 | doub | 1.21Å | 1.22Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| N8 | C22 | sing | 1.48Å | 1.46Å | |
| N8 | H41 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.48Å | |
| C22 | C29 | sing | 1.51Å | 1.51Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H44 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H45 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H46 | sing | 1.08Å | 1.08Å | |
| C28 | H47 | sing | 1.08Å | 1.08Å | |
| C29 | O5 | doub | 1.21Å | 1.22Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| C6 | N3 | sing | 1.37Å | 1.33Å | |
| N2 | C29 | sing | 1.36Å | 1.33Å | |
| C13 | N7 | sing | 1.36Å | 1.33Å | |
| C19 | N8 | sing | 1.37Å | 1.34Å |
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° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | C3 | 113.7° | 109.4° |
| C1 | C2 | C4 | 112.4° | 109.5° |
| C1 | C2 | H4 | 105.9° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C2 | C4 | 112.1° | 109.5° |
| C3 | C2 | H4 | 105.9° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C4 | C2 | H4 | 106.0° | 109.5° |
| C2 | C4 | O1 | 116.3° | 120.0° |
| C2 | C4 | N1 | 122.9° | 120.0° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| O1 | C4 | N1 | 120.8° | 120.0° |
| O2 | C6 | C5 | 120.3° | 120.8° |
| O2 | C6 | N3 | 122.1° | 120.7° |
| C6 | C5 | N1 | 111.0° | 109.4° |
| C6 | C5 | C8 | 106.4° | 109.5° |
| C6 | C5 | C7 | 109.4° | 109.5° |
| C5 | C6 | N3 | 117.6° | 118.5° |
| N1 | C5 | C8 | 111.4° | 109.5° |
| N1 | C5 | C7 | 106.4° | 109.5° |
| C5 | N1 | H10 | 121.8° | 120.0° |
| C5 | N1 | C4 | 116.4° | 120.0° |
| C8 | C5 | C7 | 112.3° | 109.5° |
| C5 | C8 | H11 | 109.5° | 109.5° |
| C5 | C8 | H12 | 109.5° | 109.4° |
| C5 | C8 | H13 | 109.5° | 109.5° |
| C5 | C7 | C11 | 116.3° | 109.5° |
| C5 | C7 | H8 | 107.8° | 109.4° |
| C5 | C7 | H9 | 107.7° | 109.5° |
| C7 | C11 | C10 | 110.8° | 109.4° |
| C11 | C7 | H8 | 107.7° | 109.5° |
| C11 | C7 | H9 | 107.7° | 109.5° |
| C7 | C11 | H19 | 109.2° | 109.5° |
| C7 | C11 | H20 | 109.1° | 109.4° |
| C11 | C10 | C9 | 114.8° | 109.4° |
| C11 | C10 | H17 | 108.1° | 109.5° |
| C11 | C10 | H18 | 108.1° | 109.5° |
| C10 | C11 | H19 | 109.1° | 109.5° |
| C10 | C11 | H20 | 109.2° | 109.5° |
| N2 | C9 | C10 | 115.6° | 108.8° |
| N2 | C9 | H14 | 107.9° | 109.6° |
| N2 | C9 | H15 | 107.9° | 109.7° |
| C9 | N2 | H16 | 119.4° | 122.0° |
| C9 | N2 | C29 | 121.2° | 116.1° |
| C10 | C9 | H14 | 107.9° | 109.6° |
| C10 | C9 | H15 | 107.9° | 109.6° |
| C9 | C10 | H17 | 108.1° | 109.4° |
| C9 | C10 | H18 | 108.1° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.4° |
| H10 | N1 | C4 | 121.8° | 120.0° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| H11 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.6° |
| H16 | N2 | C29 | 119.4° | 121.9° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.4° | 109.5° |
| C12 | N3 | H21 | 119.6° | 122.8° |
| N3 | C12 | C13 | 110.7° | 108.4° |
| N3 | C12 | C14 | 109.7° | 109.7° |
| N3 | C12 | H22 | 109.2° | 109.6° |
| C12 | N3 | C6 | 120.9° | 114.5° |
| H21 | N3 | C6 | 119.5° | 122.8° |
| C13 | C12 | C14 | 110.6° | 109.7° |
| C13 | C12 | H22 | 108.5° | 109.6° |
| C12 | C13 | O3 | 121.0° | 120.5° |
| C12 | C13 | N7 | 117.4° | 119.0° |
| C14 | C12 | H22 | 108.1° | 109.8° |
| C12 | C14 | C15 | 113.5° | 109.5° |
| C12 | C14 | H23 | 108.5° | 109.4° |
| C12 | C14 | H24 | 108.4° | 109.5° |
| O3 | C13 | N7 | 121.6° | 120.5° |
| C15 | C14 | H23 | 108.5° | 109.5° |
| C15 | C14 | H24 | 108.5° | 109.5° |
| C14 | C15 | C16 | 110.8° | 109.5° |
| C14 | C15 | H25 | 109.1° | 109.5° |
| C14 | C15 | H26 | 109.1° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| C16 | C15 | H25 | 109.1° | 109.4° |
| C16 | C15 | H26 | 109.1° | 109.5° |
| C15 | C16 | N4 | 113.3° | 109.5° |
| C15 | C16 | H27 | 108.5° | 109.5° |
| C15 | C16 | H28 | 108.5° | 109.5° |
| H25 | C15 | H26 | 109.4° | 109.5° |
| N4 | C16 | H27 | 108.5° | 109.5° |
| N4 | C16 | H28 | 108.5° | 109.4° |
| C16 | N4 | C17 | 122.5° | 120.0° |
| C16 | N4 | H29 | 118.8° | 120.0° |
| H27 | C16 | H28 | 109.4° | 109.5° |
| C17 | N4 | H29 | 118.8° | 120.1° |
| N4 | C17 | N5 | 120.1° | 120.0° |
| N4 | C17 | N6 | 120.3° | 120.0° |
| N5 | C17 | N6 | 119.6° | 120.0° |
| C17 | N5 | H30 | 120.0° | 120.0° |
| C17 | N5 | H31 | 120.0° | 120.0° |
| C17 | N6 | H32 | 120.0° | 120.0° |
| C17 | N6 | H33 | 120.0° | 120.0° |
| H30 | N5 | H31 | 120.0° | 120.0° |
| H32 | N6 | H33 | 120.0° | 120.0° |
| C18 | N7 | H34 | 119.9° | 122.0° |
| N7 | C18 | C19 | 113.1° | 108.7° |
| N7 | C18 | C20 | 110.6° | 109.6° |
| N7 | C18 | H35 | 108.2° | 109.6° |
| C18 | N7 | C13 | 120.1° | 116.1° |
| H34 | N7 | C13 | 119.9° | 122.0° |
| C19 | C18 | C20 | 109.8° | 109.6° |
| C19 | C18 | H35 | 107.5° | 109.6° |
| C18 | C19 | O4 | 119.2° | 120.7° |
| C18 | C19 | N8 | 119.0° | 118.6° |
| C20 | C18 | H35 | 107.3° | 109.7° |
| C18 | C20 | C21 | 111.8° | 109.5° |
| C18 | C20 | H36 | 108.9° | 109.5° |
| C18 | C20 | H37 | 108.9° | 109.5° |
| O4 | C19 | N8 | 121.8° | 120.7° |
| C21 | C20 | H36 | 108.9° | 109.4° |
| C21 | C20 | H37 | 108.9° | 109.5° |
| C20 | C21 | H38 | 109.5° | 109.5° |
| C20 | C21 | H39 | 109.4° | 109.4° |
| C20 | C21 | H40 | 109.5° | 109.5° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| H38 | C21 | H40 | 109.5° | 109.5° |
| H39 | C21 | H40 | 109.5° | 109.5° |
| C22 | N8 | H41 | 119.4° | 122.8° |
| N8 | C22 | C23 | 111.0° | 109.7° |
| N8 | C22 | C29 | 115.3° | 108.4° |
| N8 | C22 | H42 | 108.1° | 109.7° |
| C22 | N8 | C19 | 121.1° | 114.4° |
| H41 | N8 | C19 | 119.5° | 122.8° |
| C23 | C22 | C29 | 106.7° | 109.6° |
| C23 | C22 | H42 | 107.9° | 109.6° |
| C22 | C23 | C24 | 120.6° | 120.0° |
| C22 | C23 | C28 | 119.9° | 120.0° |
| C29 | C22 | H42 | 107.6° | 109.8° |
| C22 | C29 | O5 | 119.2° | 120.5° |
| C22 | C29 | N2 | 119.1° | 119.0° |
| C24 | C23 | C28 | 119.5° | 120.0° |
| C23 | C24 | C25 | 120.6° | 120.1° |
| C23 | C24 | H43 | 119.7° | 120.0° |
| C23 | C28 | C27 | 119.9° | 120.0° |
| C23 | C28 | H47 | 120.1° | 120.0° |
| C25 | C24 | H43 | 119.7° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C24 | C25 | H44 | 120.0° | 120.0° |
| C26 | C25 | H44 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.0° |
| C25 | C26 | H45 | 120.2° | 120.0° |
| C27 | C26 | H45 | 120.2° | 120.0° |
| C26 | C27 | C28 | 120.5° | 120.0° |
| C26 | C27 | H46 | 119.7° | 120.0° |
| C28 | C27 | H46 | 119.7° | 120.0° |
| C27 | C28 | H47 | 120.0° | 120.0° |
| O5 | C29 | N2 | 121.7° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 128.9° | 120.0° |
| C1 | C2 | C3 | H4 | 115.9° | 119.9° |
| C1 | C2 | C4 | H4 | 115.3° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | O1 | 119.9° | 0.1° |
| C1 | C2 | C4 | N1 | 59.3° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 180.0° | 60.0° |
| H1 | C1 | C2 | C4 | 51.2° | 180.0° |
| H1 | C1 | C2 | H4 | 64.2° | 60.0° |
| H2 | C1 | C2 | C3 | 60.0° | 180.0° |
| H2 | C1 | C2 | C4 | 68.8° | 60.0° |
| H2 | C1 | C2 | H4 | 175.9° | 60.0° |
| H3 | C1 | C2 | C3 | 60.0° | 60.0° |
| H3 | C1 | C2 | C4 | 171.2° | 60.0° |
| H3 | C1 | C2 | H4 | 55.9° | 180.0° |
| C3 | C2 | C4 | H4 | 115.1° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | O1 | 110.5° | 120.0° |
| C3 | C2 | C4 | N1 | 70.3° | 60.0° |
| C4 | C2 | C3 | H5 | 51.1° | 60.0° |
| C4 | C2 | C3 | H6 | 171.1° | 180.0° |
| C4 | C2 | C3 | H7 | 68.9° | 60.0° |
| C2 | C4 | O1 | N1 | 179.2° | 179.9° |
| C2 | C4 | N1 | C5 | 176.8° | 175.1° |
| C2 | C4 | N1 | H10 | 3.2° | 4.9° |
| H4 | C2 | C3 | H5 | 64.1° | 60.0° |
| H4 | C2 | C3 | H6 | 55.9° | 60.0° |
| H4 | C2 | C3 | H7 | 175.8° | 179.9° |
| H4 | C2 | C4 | O1 | 4.6° | 120.0° |
| H4 | C2 | C4 | N1 | 174.6° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| O1 | C4 | N1 | C5 | 4.0° | 5.0° |
| O1 | C4 | N1 | H10 | 176.0° | 175.0° |
| O2 | C6 | C5 | N3 | 179.7° | 179.9° |
| O2 | C6 | C5 | N1 | 136.1° | 111.2° |
| O2 | C6 | C5 | C8 | 102.5° | 128.8° |
| O2 | C6 | C5 | C7 | 19.1° | 8.7° |
| O2 | C6 | N3 | C12 | 1.9° | 0.3° |
| O2 | C6 | N3 | H21 | 178.1° | 179.8° |
| C6 | C5 | N1 | C8 | 118.4° | 120.0° |
| C6 | C5 | N1 | C7 | 118.9° | 120.0° |
| C6 | C5 | C8 | C7 | 119.7° | 120.0° |
| C6 | C5 | C7 | C11 | 70.1° | 83.0° |
| C6 | C5 | C7 | H8 | 50.9° | 157.0° |
| C6 | C5 | C7 | H9 | 168.9° | 37.1° |
| C6 | C5 | N1 | H10 | 127.8° | 2.1° |
| C6 | C5 | C8 | H11 | 180.0° | 179.9° |
| C6 | C5 | C8 | H12 | 60.0° | 59.9° |
| C6 | C5 | C8 | H13 | 60.0° | 60.0° |
| C5 | C6 | N3 | C12 | 177.8° | 179.8° |
| C5 | C6 | N3 | H21 | 2.2° | 0.1° |
| C6 | C5 | N1 | C4 | 52.2° | 177.9° |
| N1 | C5 | C8 | C7 | 119.2° | 120.0° |
| N1 | C5 | C7 | C11 | 170.0° | 37.0° |
| N1 | C5 | C7 | H8 | 69.0° | 83.1° |
| N1 | C5 | C7 | H9 | 49.0° | 157.0° |
| C5 | N1 | H10 | C4 | 180.0° | 180.0° |
| N1 | C5 | C8 | H11 | 58.9° | 60.0° |
| N1 | C5 | C8 | H12 | 61.1° | 60.0° |
| N1 | C5 | C8 | H13 | 178.9° | 180.0° |
| N1 | C5 | C6 | N3 | 44.1° | 68.8° |
| C8 | C5 | C7 | C11 | 47.8° | 157.0° |
| C8 | C5 | C7 | H8 | 168.8° | 36.9° |
| C8 | C5 | C7 | H9 | 73.2° | 83.0° |
| C8 | C5 | N1 | H10 | 9.4° | 117.9° |
| C5 | C8 | H11 | H12 | 120.0° | 120.0° |
| C5 | C8 | H11 | H13 | 120.0° | 120.0° |
| C5 | C8 | H12 | H13 | 120.0° | 120.0° |
| C8 | C5 | N1 | C4 | 170.6° | 62.1° |
| C8 | C5 | C6 | N3 | 77.3° | 51.1° |
| C5 | C7 | C11 | H8 | 121.0° | 120.0° |
| C5 | C7 | C11 | H9 | 121.0° | 120.0° |
| C5 | C7 | C11 | C10 | 164.2° | 152.5° |
| C5 | C7 | H8 | H9 | 116.9° | 119.9° |
| C7 | C5 | N1 | H10 | 113.3° | 122.1° |
| C7 | C5 | C8 | H11 | 60.3° | 60.0° |
| C7 | C5 | C8 | H12 | 179.7° | 180.0° |
| C7 | C5 | C8 | H13 | 59.7° | 60.0° |
| C5 | C7 | C11 | H19 | 75.6° | 32.5° |
| C5 | C7 | C11 | H20 | 44.0° | 87.6° |
| C7 | C5 | N1 | C4 | 66.7° | 57.9° |
| C7 | C5 | C6 | N3 | 161.2° | 171.2° |
| C7 | C11 | C10 | H19 | 120.2° | 120.0° |
| C7 | C11 | C10 | H20 | 120.2° | 119.9° |
| C7 | C11 | C10 | C9 | 8.0° | 157.1° |
| C11 | C7 | H8 | H9 | 116.9° | 120.0° |
| C7 | C11 | C10 | H17 | 112.7° | 37.2° |
| C7 | C11 | C10 | H18 | 128.8° | 82.9° |
| C7 | C11 | H19 | H20 | 119.4° | 120.0° |
| C11 | C10 | C9 | N2 | 77.0° | 94.2° |
| C11 | C10 | C9 | H17 | 120.8° | 120.0° |
| C11 | C10 | C9 | H18 | 120.8° | 120.0° |
| C10 | C11 | C7 | H8 | 43.2° | 87.5° |
| C10 | C11 | C7 | H9 | 74.8° | 32.4° |
| C11 | C10 | C9 | H14 | 162.1° | 146.0° |
| C11 | C10 | C9 | H15 | 43.9° | 25.8° |
| C11 | C10 | H17 | H18 | 117.6° | 120.1° |
| C10 | C11 | H19 | H20 | 119.4° | 120.0° |
| N2 | C9 | C10 | H14 | 120.9° | 119.7° |
| N2 | C9 | C10 | H15 | 120.9° | 120.0° |
| N2 | C9 | H14 | H15 | 117.2° | 120.4° |
| C9 | N2 | H16 | C29 | 180.0° | 180.0° |
| N2 | C9 | C10 | H17 | 162.3° | 25.8° |
| N2 | C9 | C10 | H18 | 43.8° | 145.8° |
| C9 | N2 | C29 | C22 | 160.6° | 179.9° |
| C9 | N2 | C29 | O5 | 19.5° | 0.0° |
| C10 | C9 | H14 | H15 | 117.2° | 120.3° |
| C10 | C9 | N2 | H16 | 138.9° | 30.5° |
| C9 | C10 | H17 | H18 | 117.6° | 120.0° |
| C9 | C10 | C11 | H19 | 128.3° | 37.1° |
| C9 | C10 | C11 | H20 | 112.2° | 83.0° |
| C10 | C9 | N2 | C29 | 41.1° | 149.5° |
| H8 | C7 | C11 | H19 | 163.4° | 152.5° |
| H8 | C7 | C11 | H20 | 77.0° | 32.4° |
| H9 | C7 | C11 | H19 | 45.4° | 87.5° |
| H9 | C7 | C11 | H20 | 165.0° | 152.4° |
| H11 | C8 | H12 | H13 | 120.0° | 120.0° |
| H14 | C9 | N2 | H16 | 100.2° | 89.2° |
| H14 | C9 | C10 | H17 | 41.4° | 94.0° |
| H14 | C9 | C10 | H18 | 77.1° | 26.0° |
| H14 | C9 | N2 | C29 | 79.8° | 90.8° |
| H15 | C9 | N2 | H16 | 18.0° | 150.4° |
| H15 | C9 | C10 | H17 | 76.9° | 145.7° |
| H15 | C9 | C10 | H18 | 164.7° | 94.2° |
| H15 | C9 | N2 | C29 | 162.0° | 29.6° |
| H16 | N2 | C29 | C22 | 19.4° | 0.1° |
| H16 | N2 | C29 | O5 | 160.5° | 180.0° |
| H17 | C10 | C11 | H19 | 7.5° | 82.9° |
| H17 | C10 | C11 | H20 | 127.0° | 157.1° |
| H18 | C10 | C11 | H19 | 110.9° | 157.1° |
| H18 | C10 | C11 | H20 | 8.6° | 37.0° |
| C12 | N3 | H21 | C6 | 180.0° | 179.9° |
| N3 | C12 | C13 | C14 | 121.8° | 119.7° |
| N3 | C12 | C13 | H22 | 119.8° | 119.6° |
| N3 | C12 | C14 | H22 | 118.9° | 120.5° |
| N3 | C12 | C13 | O3 | 153.0° | 24.1° |
| N3 | C12 | C14 | C15 | 176.5° | 65.0° |
| N3 | C12 | C14 | H23 | 55.9° | 55.0° |
| N3 | C12 | C14 | H24 | 62.9° | 175.0° |
| N3 | C12 | C13 | N7 | 27.7° | 155.9° |
| H21 | N3 | C12 | C13 | 119.1° | 122.6° |
| H21 | N3 | C12 | C14 | 3.2° | 2.9° |
| H21 | N3 | C12 | H22 | 121.5° | 117.8° |
| C13 | C12 | C14 | H22 | 118.6° | 120.5° |
| C12 | C13 | O3 | N7 | 179.3° | 180.0° |
| C13 | C12 | C14 | C15 | 61.1° | 176.1° |
| C13 | C12 | C14 | H23 | 178.3° | 63.9° |
| C13 | C12 | C14 | H24 | 59.5° | 56.1° |
| C12 | C13 | N7 | C18 | 175.5° | 179.5° |
| C12 | C13 | N7 | H34 | 4.5° | 0.4° |
| C13 | C12 | N3 | C6 | 60.9° | 57.4° |
| C14 | C12 | C13 | O3 | 85.2° | 95.7° |
| C12 | C14 | C15 | H23 | 120.6° | 120.0° |
| C12 | C14 | C15 | H24 | 120.6° | 120.0° |
| C12 | C14 | H23 | H24 | 118.1° | 120.0° |
| C12 | C14 | C15 | C16 | 177.4° | 180.0° |
| C12 | C14 | C15 | H25 | 57.2° | 60.0° |
| C12 | C14 | C15 | H26 | 62.3° | 60.0° |
| C14 | C12 | N3 | C6 | 176.7° | 177.1° |
| C14 | C12 | C13 | N7 | 94.1° | 84.4° |
| H22 | C12 | C13 | O3 | 33.2° | 143.7° |
| H22 | C12 | C14 | C15 | 57.5° | 55.6° |
| H22 | C12 | C14 | H23 | 63.1° | 175.5° |
| H22 | C12 | C14 | H24 | 178.2° | 64.5° |
| H22 | C12 | N3 | C6 | 58.5° | 62.3° |
| H22 | C12 | C13 | N7 | 147.5° | 36.3° |
| O3 | C13 | N7 | C18 | 3.8° | 0.4° |
| O3 | C13 | N7 | H34 | 176.2° | 179.6° |
| C15 | C14 | H23 | H24 | 118.2° | 120.0° |
| C14 | C15 | C16 | H25 | 120.2° | 120.0° |
| C14 | C15 | C16 | H26 | 120.2° | 120.0° |
| C14 | C15 | H25 | H26 | 119.4° | 120.0° |
| C14 | C15 | C16 | N4 | 57.2° | 180.0° |
| C14 | C15 | C16 | H27 | 63.4° | 60.0° |
| C14 | C15 | C16 | H28 | 177.8° | 60.0° |
| H23 | C14 | C15 | C16 | 62.0° | 60.1° |
| H23 | C14 | C15 | H25 | 177.8° | 180.0° |
| H23 | C14 | C15 | H26 | 58.3° | 60.0° |
| H24 | C14 | C15 | C16 | 56.8° | 60.0° |
| H24 | C14 | C15 | H25 | 63.4° | 60.0° |
| H24 | C14 | C15 | H26 | 177.1° | 180.0° |
| C16 | C15 | H25 | H26 | 119.4° | 120.0° |
| C15 | C16 | N4 | H27 | 120.6° | 120.0° |
| C15 | C16 | N4 | H28 | 120.6° | 120.1° |
| C15 | C16 | H27 | H28 | 118.2° | 120.0° |
| C15 | C16 | N4 | C17 | 88.5° | 179.9° |
| C15 | C16 | N4 | H29 | 91.5° | 0.0° |
| H25 | C15 | C16 | N4 | 177.4° | 60.0° |
| H25 | C15 | C16 | H27 | 56.9° | 180.0° |
| H25 | C15 | C16 | H28 | 62.0° | 60.0° |
| H26 | C15 | C16 | N4 | 63.0° | 60.0° |
| H26 | C15 | C16 | H27 | 176.4° | 60.0° |
| H26 | C15 | C16 | H28 | 57.6° | 180.0° |
| N4 | C16 | H27 | H28 | 118.3° | 119.9° |
| C16 | N4 | C17 | H29 | 180.0° | 179.9° |
| C16 | N4 | C17 | N5 | 178.8° | 0.1° |
| C16 | N4 | C17 | N6 | 0.9° | 180.0° |
| H27 | C16 | N4 | C17 | 151.0° | 59.9° |
| H27 | C16 | N4 | H29 | 29.1° | 120.0° |
| H28 | C16 | N4 | C17 | 32.1° | 60.0° |
| H28 | C16 | N4 | H29 | 147.9° | 120.0° |
| N4 | C17 | N5 | N6 | 179.7° | 179.9° |
| N4 | C17 | N5 | H30 | 179.7° | 0.1° |
| N4 | C17 | N5 | H31 | 0.3° | 179.9° |
| N4 | C17 | N6 | H32 | 179.7° | 179.9° |
| N4 | C17 | N6 | H33 | 0.3° | 0.1° |
| H29 | N4 | C17 | N5 | 1.3° | 180.0° |
| H29 | N4 | C17 | N6 | 179.1° | 0.1° |
| C17 | N5 | H30 | H31 | 180.0° | 180.0° |
| N5 | C17 | N6 | H32 | 0.0° | 0.0° |
| N5 | C17 | N6 | H33 | 180.0° | 180.0° |
| N6 | C17 | N5 | H30 | 0.0° | 180.0° |
| N6 | C17 | N5 | H31 | 180.0° | 0.0° |
| C17 | N6 | H32 | H33 | 180.0° | 180.0° |
| C18 | N7 | H34 | C13 | 180.0° | 180.0° |
| N7 | C18 | C19 | C20 | 124.1° | 119.8° |
| N7 | C18 | C19 | H35 | 119.4° | 119.7° |
| N7 | C18 | C20 | H35 | 117.9° | 120.4° |
| N7 | C18 | C19 | O4 | 177.0° | 42.2° |
| N7 | C18 | C20 | C21 | 59.9° | 53.4° |
| N7 | C18 | C20 | H36 | 60.4° | 66.5° |
| N7 | C18 | C20 | H37 | 179.7° | 173.5° |
| N7 | C18 | C19 | N8 | 3.3° | 137.9° |
| H34 | N7 | C18 | C19 | 90.9° | 92.5° |
| H34 | N7 | C18 | C20 | 32.7° | 147.7° |
| H34 | N7 | C18 | H35 | 150.1° | 27.3° |
| C19 | C18 | C20 | H35 | 116.6° | 120.4° |
| C18 | C19 | O4 | N8 | 179.8° | 179.9° |
| C19 | C18 | C20 | C21 | 174.6° | 172.6° |
| C19 | C18 | C20 | H36 | 65.1° | 52.7° |
| C19 | C18 | C20 | H37 | 54.2° | 67.3° |
| C18 | C19 | N8 | C22 | 171.1° | 179.8° |
| C18 | C19 | N8 | H41 | 8.9° | 0.2° |
| C19 | C18 | N7 | C13 | 89.1° | 87.5° |
| C20 | C18 | C19 | O4 | 59.0° | 161.9° |
| C18 | C20 | C21 | H36 | 120.3° | 120.0° |
| C18 | C20 | C21 | H37 | 120.4° | 120.0° |
| C18 | C20 | H36 | H37 | 119.0° | 120.0° |
| C18 | C20 | C21 | H38 | 180.0° | 180.0° |
| C18 | C20 | C21 | H39 | 60.0° | 60.0° |
| C18 | C20 | C21 | H40 | 60.0° | 60.0° |
| C20 | C18 | N7 | C13 | 147.3° | 32.3° |
| C20 | C18 | C19 | N8 | 120.8° | 18.2° |
| H35 | C18 | C19 | O4 | 57.5° | 77.6° |
| H35 | C18 | C20 | C21 | 58.0° | 66.9° |
| H35 | C18 | C20 | H36 | 178.3° | 173.1° |
| H35 | C18 | C20 | H37 | 62.4° | 53.1° |
| H35 | C18 | N7 | C13 | 29.9° | 152.7° |
| H35 | C18 | C19 | N8 | 122.7° | 102.3° |
| O4 | C19 | N8 | C22 | 9.1° | 0.3° |
| O4 | C19 | N8 | H41 | 170.9° | 179.7° |
| C21 | C20 | H36 | H37 | 118.9° | 120.0° |
| C20 | C21 | H38 | H39 | 120.0° | 120.0° |
| C20 | C21 | H38 | H40 | 120.0° | 120.0° |
| C20 | C21 | H39 | H40 | 120.0° | 120.0° |
| H36 | C20 | C21 | H38 | 59.7° | 60.0° |
| H36 | C20 | C21 | H39 | 179.7° | 180.0° |
| H36 | C20 | C21 | H40 | 60.3° | 60.0° |
| H37 | C20 | C21 | H38 | 59.6° | 60.0° |
| H37 | C20 | C21 | H39 | 60.4° | 60.0° |
| H37 | C20 | C21 | H40 | 179.6° | 180.0° |
| H38 | C21 | H39 | H40 | 120.0° | 120.0° |
| C22 | N8 | H41 | C19 | 180.0° | 180.0° |
| N8 | C22 | C23 | C29 | 126.4° | 118.9° |
| N8 | C22 | C23 | H42 | 118.3° | 120.5° |
| N8 | C22 | C29 | H42 | 120.7° | 119.8° |
| N8 | C22 | C23 | C24 | 29.5° | 72.4° |
| N8 | C22 | C23 | C28 | 152.1° | 107.4° |
| N8 | C22 | C29 | O5 | 143.9° | 75.8° |
| N8 | C22 | C29 | N2 | 36.2° | 104.2° |
| H41 | N8 | C22 | C23 | 88.2° | 171.3° |
| H41 | N8 | C22 | C29 | 33.3° | 69.0° |
| H41 | N8 | C22 | H42 | 153.7° | 50.9° |
| C23 | C22 | C29 | H42 | 115.5° | 120.5° |
| C22 | C23 | C24 | C28 | 178.4° | 179.7° |
| C22 | C23 | C24 | C25 | 179.5° | 180.0° |
| C22 | C23 | C24 | H43 | 0.5° | 0.0° |
| C22 | C23 | C28 | C27 | 179.4° | 179.8° |
| C22 | C23 | C28 | H47 | 0.6° | 0.0° |
| C23 | C22 | C29 | O5 | 20.1° | 164.5° |
| C23 | C22 | C29 | N2 | 160.0° | 15.6° |
| C23 | C22 | N8 | C19 | 91.8° | 8.7° |
| C29 | C22 | C23 | C24 | 96.9° | 46.6° |
| C29 | C22 | C23 | C28 | 81.5° | 133.7° |
| C22 | C29 | O5 | N2 | 179.9° | 179.9° |
| C29 | C22 | N8 | C19 | 146.7° | 111.0° |
| H42 | C22 | C23 | C24 | 147.8° | 167.1° |
| H42 | C22 | C23 | C28 | 33.9° | 13.1° |
| H42 | C22 | C29 | O5 | 95.5° | 44.0° |
| H42 | C22 | C29 | N2 | 84.5° | 136.0° |
| H42 | C22 | N8 | C19 | 26.3° | 129.2° |
| C23 | C24 | C25 | H43 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.0° |
| C23 | C24 | C25 | H44 | 179.4° | 179.9° |
| C24 | C23 | C28 | C27 | 1.1° | 0.4° |
| C24 | C23 | C28 | H47 | 178.9° | 179.7° |
| C28 | C23 | C24 | C25 | 1.1° | 0.2° |
| C28 | C23 | C24 | H43 | 178.9° | 179.8° |
| C23 | C28 | C27 | C26 | 0.5° | 0.4° |
| C23 | C28 | C27 | H47 | 180.0° | 179.8° |
| C23 | C28 | C27 | H46 | 179.5° | 179.7° |
| C24 | C25 | C26 | H44 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H45 | 180.0° | 179.9° |
| H43 | C24 | C25 | C26 | 179.4° | 180.0° |
| H43 | C24 | C25 | H44 | 0.6° | 0.1° |
| C25 | C26 | C27 | H45 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.2° |
| C25 | C26 | C27 | H46 | 179.9° | 180.0° |
| H44 | C25 | C26 | C27 | 180.0° | 179.9° |
| H44 | C25 | C26 | H45 | 0.0° | 0.0° |
| C26 | C27 | C28 | H46 | 180.0° | 179.9° |
| C26 | C27 | C28 | H47 | 179.5° | 179.8° |
| H45 | C26 | C27 | C28 | 179.9° | 179.9° |
| H45 | C26 | C27 | H46 | 0.1° | 0.0° |
| H46 | C27 | C28 | H47 | 0.5° | 0.1° |
