PRD_000276
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.33Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C6 | sing | 1.51Å | 1.55Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.42Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | N2 | sing | 1.46Å | 1.51Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | C5 | sing | 1.37Å | 1.27Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C5 | N3 | sing | 1.33Å | 1.35Å | |
| C5 | N4 | doub | 1.33Å | 1.30Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | O1 | doub | 1.21Å | 1.28Å | |
| N5 | C7 | sing | 1.47Å | 1.50Å | |
| N5 | C11 | sing | 1.47Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.57Å | |
| C7 | C9 | sing | 1.54Å | 1.46Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.27Å | |
| C9 | C10 | sing | 1.56Å | 1.49Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | C15 | sing | 1.51Å | 1.57Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.54Å | 1.54Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| N6 | C16 | sing | 1.47Å | 1.49Å | |
| N6 | C20 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.51Å | 1.57Å | |
| C16 | C18 | sing | 1.54Å | 1.46Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | O3 | doub | 1.21Å | 1.26Å | |
| C18 | C19 | sing | 1.55Å | 1.47Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.55Å | 1.49Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| N7 | C21 | sing | 1.46Å | 1.44Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.51Å | 1.50Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | O4 | doub | 1.21Å | 1.30Å | |
| C25 | C24 | sing | 1.53Å | 1.45Å | |
| N8 | C24 | sing | 1.47Å | 1.44Å | |
| C24 | C32 | sing | 1.51Å | 1.53Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.51Å | 1.48Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | C26 | doub | 1.38Å | 1.57Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.53Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.48Å | Aromatic |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C28 | C30 | doub | 1.38Å | 1.56Å | Aromatic |
| C28 | H44 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.52Å | Aromatic |
| C29 | H45 | sing | 1.08Å | 1.08Å | |
| C31 | C30 | sing | 1.38Å | 1.55Å | Aromatic |
| C30 | H46 | sing | 1.08Å | 1.08Å | |
| C31 | C33 | sing | 1.51Å | 1.54Å | |
| O5 | C32 | doub | 1.21Å | 1.26Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| N8 | H50 | sing | 0.97Å | 1.00Å | |
| N9 | H51 | sing | 0.97Å | 1.00Å | |
| N9 | H52 | sing | 0.97Å | 1.00Å | |
| C6 | N5 | sing | 1.35Å | 1.45Å | |
| C8 | N6 | sing | 1.35Å | 1.48Å | |
| C17 | N7 | sing | 1.35Å | 1.36Å | |
| C23 | N8 | sing | 1.35Å | 1.30Å | |
| C32 | N9 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 116.3° | 109.5° |
| N1 | C1 | C6 | 108.9° | 109.5° |
| N1 | C1 | H3 | 110.4° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C6 | 106.1° | 109.4° |
| C2 | C1 | H3 | 107.2° | 109.5° |
| C1 | C2 | C3 | 112.5° | 109.4° |
| C1 | C2 | H4 | 108.7° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C6 | C1 | H3 | 107.4° | 109.5° |
| C1 | C6 | O1 | 116.7° | 120.0° |
| C1 | C6 | N5 | 122.5° | 120.0° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | C4 | 133.9° | 109.5° |
| C2 | C3 | H6 | 103.1° | 109.5° |
| C2 | C3 | H7 | 103.1° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| C4 | C3 | H6 | 103.1° | 109.5° |
| C4 | C3 | H7 | 103.1° | 109.4° |
| C3 | C4 | N2 | 118.2° | 109.5° |
| C3 | C4 | H8 | 107.3° | 109.5° |
| C3 | C4 | H9 | 107.2° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| N2 | C4 | H8 | 107.3° | 109.5° |
| N2 | C4 | H9 | 107.3° | 109.5° |
| C4 | N2 | C5 | 128.1° | 120.0° |
| C4 | N2 | H10 | 116.0° | 119.9° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| C5 | N2 | H10 | 116.0° | 120.0° |
| N2 | C5 | N3 | 121.3° | 120.0° |
| N2 | C5 | N4 | 117.9° | 120.0° |
| N3 | C5 | N4 | 120.8° | 120.0° |
| C5 | N3 | H11 | 120.0° | 120.0° |
| C5 | N3 | H12 | 120.0° | 120.0° |
| C5 | N4 | H13 | 120.0° | 120.0° |
| C5 | N4 | H14 | 120.0° | 120.0° |
| H11 | N3 | H12 | 120.0° | 120.0° |
| H13 | N4 | H14 | 120.0° | 120.1° |
| O1 | C6 | N5 | 120.7° | 120.0° |
| C7 | N5 | C11 | 105.1° | 107.9° |
| N5 | C7 | C8 | 91.3° | 109.9° |
| N5 | C7 | C9 | 102.0° | 107.2° |
| N5 | C7 | H15 | 117.1° | 109.9° |
| C7 | N5 | C6 | 121.0° | 126.0° |
| N5 | C11 | C10 | 102.0° | 105.6° |
| N5 | C11 | C15 | 105.8° | 113.0° |
| N5 | C11 | H19 | 112.0° | 108.5° |
| C11 | N5 | C6 | 121.3° | 126.1° |
| C8 | C7 | C9 | 108.8° | 109.9° |
| C8 | C7 | H15 | 115.9° | 109.8° |
| C7 | C8 | O2 | 129.5° | 120.0° |
| C7 | C8 | N6 | 118.2° | 120.0° |
| C9 | C7 | H15 | 117.9° | 110.1° |
| C7 | C9 | C10 | 97.9° | 102.7° |
| C7 | C9 | H16 | 112.3° | 110.8° |
| C7 | C9 | H17 | 112.3° | 110.8° |
| O2 | C8 | N6 | 112.3° | 120.0° |
| C10 | C9 | H16 | 112.3° | 110.7° |
| C10 | C9 | H17 | 112.3° | 110.7° |
| C9 | C10 | C11 | 102.3° | 100.4° |
| C9 | C10 | C12 | 119.2° | 106.6° |
| C9 | C10 | H18 | 108.0° | 112.8° |
| H16 | C9 | H17 | 109.5° | 110.9° |
| C11 | C10 | C12 | 112.2° | 110.8° |
| C11 | C10 | H18 | 107.4° | 112.5° |
| C10 | C11 | C15 | 114.0° | 113.0° |
| C10 | C11 | H19 | 111.6° | 108.6° |
| C12 | C10 | H18 | 107.2° | 113.0° |
| C10 | C12 | C13 | 111.4° | 110.7° |
| C10 | C12 | H20 | 109.0° | 109.2° |
| C10 | C12 | H21 | 109.0° | 109.2° |
| C15 | C11 | H19 | 111.1° | 108.1° |
| C11 | C15 | C14 | 113.1° | 110.9° |
| C11 | C15 | H26 | 108.6° | 109.1° |
| C11 | C15 | H27 | 108.6° | 109.2° |
| C13 | C12 | H20 | 109.0° | 109.2° |
| C13 | C12 | H21 | 109.0° | 109.3° |
| C12 | C13 | C14 | 110.0° | 108.7° |
| C12 | C13 | H22 | 109.4° | 109.6° |
| C12 | C13 | H23 | 109.4° | 109.6° |
| H20 | C12 | H21 | 109.5° | 109.2° |
| C14 | C13 | H22 | 109.3° | 109.6° |
| C14 | C13 | H23 | 109.3° | 109.5° |
| C13 | C14 | C15 | 110.2° | 108.5° |
| C13 | C14 | H24 | 109.3° | 109.7° |
| C13 | C14 | H25 | 109.3° | 109.7° |
| H22 | C13 | H23 | 109.4° | 109.8° |
| C15 | C14 | H24 | 109.3° | 109.7° |
| C15 | C14 | H25 | 109.3° | 109.6° |
| C14 | C15 | H26 | 108.5° | 109.3° |
| C14 | C15 | H27 | 108.6° | 109.2° |
| H24 | C14 | H25 | 109.5° | 109.7° |
| H26 | C15 | H27 | 109.5° | 109.1° |
| C16 | N6 | C20 | 109.1° | 108.7° |
| N6 | C16 | C17 | 106.6° | 109.9° |
| N6 | C16 | C18 | 103.6° | 107.3° |
| N6 | C16 | H28 | 110.8° | 109.9° |
| C16 | N6 | C8 | 129.6° | 125.6° |
| N6 | C20 | C19 | 108.2° | 104.7° |
| N6 | C20 | H33 | 109.8° | 110.4° |
| N6 | C20 | H34 | 109.8° | 110.4° |
| C20 | N6 | C8 | 121.3° | 125.6° |
| C17 | C16 | C18 | 114.5° | 109.9° |
| C17 | C16 | H28 | 109.7° | 109.8° |
| C16 | C17 | O3 | 124.1° | 120.0° |
| C16 | C17 | N7 | 107.7° | 120.0° |
| C18 | C16 | H28 | 111.4° | 110.0° |
| C16 | C18 | C19 | 113.0° | 102.9° |
| C16 | C18 | H29 | 108.6° | 110.8° |
| C16 | C18 | H30 | 108.6° | 110.8° |
| O3 | C17 | N7 | 128.1° | 120.0° |
| C19 | C18 | H29 | 108.6° | 110.7° |
| C19 | C18 | H30 | 108.6° | 110.7° |
| C18 | C19 | C20 | 103.3° | 101.5° |
| C18 | C19 | H31 | 111.0° | 111.0° |
| C18 | C19 | H32 | 111.0° | 111.0° |
| H29 | C18 | H30 | 109.5° | 110.7° |
| C20 | C19 | H31 | 111.0° | 111.2° |
| C20 | C19 | H32 | 111.0° | 110.9° |
| C19 | C20 | H33 | 109.8° | 110.5° |
| C19 | C20 | H34 | 109.8° | 110.3° |
| H31 | C19 | H32 | 109.5° | 110.9° |
| H33 | C20 | H34 | 109.5° | 110.4° |
| C21 | N7 | H35 | 115.7° | 120.0° |
| N7 | C21 | C22 | 116.2° | 109.5° |
| N7 | C21 | C23 | 128.5° | 109.4° |
| N7 | C21 | H36 | 92.0° | 109.5° |
| C21 | N7 | C17 | 128.6° | 120.0° |
| H35 | N7 | C17 | 115.7° | 120.0° |
| C22 | C21 | C23 | 115.0° | 109.5° |
| C22 | C21 | H36 | 91.9° | 109.5° |
| C21 | C22 | H37 | 109.5° | 109.5° |
| C21 | C22 | H38 | 109.5° | 109.4° |
| C21 | C22 | H39 | 109.5° | 109.5° |
| C23 | C21 | H36 | 91.9° | 109.5° |
| C21 | C23 | O4 | 117.6° | 120.0° |
| C21 | C23 | N8 | 112.8° | 120.0° |
| H37 | C22 | H38 | 109.5° | 109.5° |
| H37 | C22 | H39 | 109.5° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| O4 | C23 | N8 | 129.5° | 120.0° |
| C25 | C24 | N8 | 103.8° | 109.4° |
| C25 | C24 | C32 | 117.2° | 109.5° |
| C25 | C24 | H40 | 110.7° | 109.5° |
| C24 | C25 | C26 | 111.9° | 109.5° |
| C24 | C25 | H41 | 108.9° | 109.5° |
| C24 | C25 | H42 | 108.9° | 109.5° |
| N8 | C24 | C32 | 104.1° | 109.5° |
| N8 | C24 | H40 | 110.9° | 109.5° |
| C24 | N8 | H50 | 118.3° | 120.0° |
| C24 | N8 | C23 | 123.4° | 120.0° |
| C32 | C24 | H40 | 109.7° | 109.5° |
| C24 | C32 | O5 | 124.8° | 120.0° |
| C24 | C32 | N9 | 119.1° | 120.0° |
| C26 | C25 | H41 | 108.9° | 109.5° |
| C26 | C25 | H42 | 108.9° | 109.4° |
| C25 | C26 | C27 | 123.6° | 120.0° |
| C25 | C26 | C28 | 118.9° | 120.0° |
| H41 | C25 | H42 | 109.4° | 109.5° |
| C27 | C26 | C28 | 117.5° | 120.0° |
| C26 | C27 | C29 | 123.2° | 120.0° |
| C26 | C27 | H43 | 118.4° | 120.0° |
| C26 | C28 | C30 | 120.6° | 120.0° |
| C26 | C28 | H44 | 119.7° | 120.0° |
| C29 | C27 | H43 | 118.4° | 120.0° |
| C27 | C29 | C31 | 119.0° | 120.0° |
| C27 | C29 | H45 | 120.5° | 120.0° |
| C30 | C28 | H44 | 119.7° | 120.0° |
| C28 | C30 | C31 | 118.6° | 120.0° |
| C28 | C30 | H46 | 120.7° | 119.9° |
| C31 | C29 | H45 | 120.5° | 120.0° |
| C29 | C31 | C30 | 121.2° | 120.0° |
| C29 | C31 | C33 | 119.7° | 120.0° |
| C31 | C30 | H46 | 120.7° | 120.0° |
| C30 | C31 | C33 | 119.2° | 120.0° |
| C31 | C33 | H47 | 109.5° | 109.5° |
| C31 | C33 | H48 | 109.5° | 109.5° |
| C31 | C33 | H49 | 109.5° | 109.5° |
| O5 | C32 | N9 | 116.1° | 120.0° |
| H47 | C33 | H48 | 109.4° | 109.5° |
| H47 | C33 | H49 | 109.4° | 109.5° |
| H48 | C33 | H49 | 109.4° | 109.5° |
| H50 | N8 | C23 | 118.3° | 120.0° |
| H51 | N9 | H52 | 120.0° | 120.1° |
| H51 | N9 | C32 | 120.0° | 120.0° |
| H52 | N9 | C32 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C6 | 121.3° | 120.0° |
| N1 | C1 | C2 | H3 | 124.2° | 120.0° |
| N1 | C1 | C6 | H3 | 119.6° | 120.0° |
| N1 | C1 | C2 | C3 | 82.5° | 64.5° |
| N1 | C1 | C2 | H4 | 157.1° | 175.4° |
| N1 | C1 | C2 | H5 | 38.0° | 55.4° |
| N1 | C1 | C6 | O1 | 38.1° | 4.5° |
| N1 | C1 | C6 | N5 | 138.7° | 175.3° |
| H1 | N1 | C1 | C2 | 180.0° | 59.9° |
| H1 | N1 | C1 | C6 | 60.2° | 60.0° |
| H1 | N1 | C1 | H3 | 57.5° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.1° |
| H2 | N1 | C1 | C6 | 179.7° | 64.0° |
| H2 | N1 | C1 | H3 | 62.5° | 56.1° |
| C2 | C1 | C6 | H3 | 114.4° | 120.0° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | H4 | H5 | 118.6° | 120.0° |
| C1 | C2 | C3 | C4 | 57.3° | 180.0° |
| C1 | C2 | C3 | H6 | 65.8° | 60.0° |
| C1 | C2 | C3 | H7 | 179.7° | 60.0° |
| C2 | C1 | C6 | O1 | 87.8° | 115.5° |
| C2 | C1 | C6 | N5 | 95.4° | 64.7° |
| C6 | C1 | C2 | C3 | 156.3° | 175.5° |
| C6 | C1 | C2 | H4 | 35.8° | 55.5° |
| C6 | C1 | C2 | H5 | 83.3° | 64.5° |
| C1 | C6 | O1 | N5 | 176.8° | 179.9° |
| C1 | C6 | N5 | C7 | 163.9° | 176.0° |
| C1 | C6 | N5 | C11 | 27.8° | 3.6° |
| H3 | C1 | C2 | C3 | 41.7° | 55.5° |
| H3 | C1 | C2 | H4 | 78.7° | 64.5° |
| H3 | C1 | C2 | H5 | 162.2° | 175.4° |
| H3 | C1 | C6 | O1 | 157.7° | 124.6° |
| H3 | C1 | C6 | N5 | 19.0° | 55.3° |
| C3 | C2 | H4 | H5 | 118.7° | 120.0° |
| C2 | C3 | C4 | H6 | 123.1° | 120.0° |
| C2 | C3 | C4 | H7 | 123.0° | 120.0° |
| C2 | C3 | H6 | H7 | 109.2° | 120.0° |
| C2 | C3 | C4 | N2 | 14.4° | 180.0° |
| C2 | C3 | C4 | H8 | 135.6° | 59.9° |
| C2 | C3 | C4 | H9 | 106.9° | 60.0° |
| H4 | C2 | C3 | C4 | 177.7° | 60.0° |
| H4 | C2 | C3 | H6 | 54.6° | 180.0° |
| H4 | C2 | C3 | H7 | 59.3° | 60.0° |
| H5 | C2 | C3 | C4 | 63.2° | 60.0° |
| H5 | C2 | C3 | H6 | 173.7° | 60.0° |
| H5 | C2 | C3 | H7 | 59.8° | 180.0° |
| C4 | C3 | H6 | H7 | 109.1° | 120.0° |
| C3 | C4 | N2 | H8 | 121.2° | 120.1° |
| C3 | C4 | N2 | H9 | 121.2° | 120.0° |
| C3 | C4 | H8 | H9 | 116.0° | 120.0° |
| C3 | C4 | N2 | C5 | 165.5° | 180.0° |
| C3 | C4 | N2 | H10 | 14.5° | 0.0° |
| H6 | C3 | C4 | N2 | 108.7° | 60.0° |
| H6 | C3 | C4 | H8 | 12.6° | 179.9° |
| H6 | C3 | C4 | H9 | 130.1° | 60.0° |
| H7 | C3 | C4 | N2 | 137.4° | 60.0° |
| H7 | C3 | C4 | H8 | 101.3° | 60.0° |
| H7 | C3 | C4 | H9 | 16.2° | 180.0° |
| N2 | C4 | H8 | H9 | 116.1° | 120.0° |
| C4 | N2 | C5 | H10 | 180.0° | 180.0° |
| C4 | N2 | C5 | N3 | 0.0° | 0.0° |
| C4 | N2 | C5 | N4 | 179.3° | 180.0° |
| H8 | C4 | N2 | C5 | 73.2° | 60.0° |
| H8 | C4 | N2 | H10 | 106.8° | 120.1° |
| H9 | C4 | N2 | C5 | 44.3° | 60.0° |
| H9 | C4 | N2 | H10 | 135.7° | 120.0° |
| N2 | C5 | N3 | N4 | 179.3° | 179.9° |
| N2 | C5 | N3 | H11 | 179.3° | 0.0° |
| N2 | C5 | N3 | H12 | 0.7° | 180.0° |
| N2 | C5 | N4 | H13 | 179.3° | 180.0° |
| N2 | C5 | N4 | H14 | 0.7° | 0.1° |
| H10 | N2 | C5 | N3 | 180.0° | 180.0° |
| H10 | N2 | C5 | N4 | 0.7° | 0.1° |
| C5 | N3 | H11 | H12 | 180.0° | 180.0° |
| N3 | C5 | N4 | H13 | 0.0° | 0.1° |
| N3 | C5 | N4 | H14 | 180.0° | 180.0° |
| N4 | C5 | N3 | H11 | 0.0° | 180.0° |
| N4 | C5 | N3 | H12 | 180.0° | 0.0° |
| C5 | N4 | H13 | H14 | 180.0° | 179.9° |
| O1 | C6 | N5 | C7 | 19.5° | 4.1° |
| O1 | C6 | N5 | C11 | 155.6° | 176.2° |
| C7 | N5 | C11 | C6 | 142.0° | 179.7° |
| N5 | C7 | C8 | C9 | 103.2° | 117.7° |
| N5 | C7 | C8 | H15 | 121.2° | 121.1° |
| N5 | C7 | C9 | H15 | 129.8° | 119.5° |
| N5 | C7 | C8 | O2 | 38.5° | 10.6° |
| N5 | C7 | C9 | C10 | 52.6° | 22.7° |
| N5 | C7 | C9 | H16 | 65.5° | 141.0° |
| N5 | C7 | C9 | H17 | 170.6° | 95.5° |
| C7 | N5 | C11 | C10 | 1.5° | 26.2° |
| C7 | N5 | C11 | C15 | 120.9° | 150.1° |
| C7 | N5 | C11 | H19 | 117.9° | 90.1° |
| N5 | C7 | C8 | N6 | 141.7° | 169.4° |
| C11 | N5 | C7 | C8 | 143.3° | 121.1° |
| C11 | N5 | C7 | C9 | 33.8° | 1.7° |
| C11 | N5 | C7 | H15 | 96.5° | 117.9° |
| N5 | C11 | C10 | C9 | 30.8° | 39.2° |
| N5 | C11 | C10 | C15 | 113.5° | 123.9° |
| N5 | C11 | C10 | H19 | 119.7° | 116.2° |
| N5 | C11 | C10 | C12 | 159.6° | 73.1° |
| N5 | C11 | C10 | H18 | 82.8° | 159.4° |
| N5 | C11 | C15 | H19 | 121.7° | 120.0° |
| N5 | C11 | C15 | C14 | 158.5° | 66.4° |
| N5 | C11 | C15 | H26 | 81.0° | 173.1° |
| N5 | C11 | C15 | H27 | 37.9° | 54.0° |
| C8 | C7 | C9 | H15 | 134.6° | 121.1° |
| C7 | C8 | O2 | N6 | 179.9° | 180.0° |
| C8 | C7 | C9 | C10 | 148.2° | 96.6° |
| C8 | C7 | C9 | H16 | 30.1° | 21.6° |
| C8 | C7 | C9 | H17 | 93.8° | 145.1° |
| C7 | C8 | N6 | C16 | 179.2° | 180.0° |
| C7 | C8 | N6 | C20 | 0.5° | 0.3° |
| C8 | C7 | N5 | C6 | 74.5° | 59.2° |
| C9 | C7 | C8 | O2 | 64.8° | 107.1° |
| C7 | C9 | C10 | H16 | 118.1° | 118.3° |
| C7 | C9 | C10 | H17 | 118.1° | 118.3° |
| C7 | C9 | H16 | H17 | 125.4° | 123.4° |
| C7 | C9 | C10 | C11 | 51.7° | 36.8° |
| C7 | C9 | C10 | C12 | 176.0° | 78.7° |
| C7 | C9 | C10 | H18 | 61.4° | 156.8° |
| C9 | C7 | N5 | C6 | 175.9° | 178.6° |
| C9 | C7 | C8 | N6 | 115.1° | 72.9° |
| H15 | C7 | C8 | O2 | 159.7° | 131.6° |
| H15 | C7 | C9 | C10 | 77.2° | 142.3° |
| H15 | C7 | C9 | H16 | 164.7° | 99.5° |
| H15 | C7 | C9 | H17 | 40.8° | 24.0° |
| H15 | C7 | N5 | C6 | 45.7° | 61.8° |
| H15 | C7 | C8 | N6 | 20.5° | 48.3° |
| O2 | C8 | N6 | C16 | 0.7° | 0.0° |
| O2 | C8 | N6 | C20 | 179.6° | 179.7° |
| C10 | C9 | H16 | H17 | 125.4° | 123.3° |
| C9 | C10 | C11 | C12 | 128.8° | 112.3° |
| C9 | C10 | C11 | H18 | 113.6° | 120.1° |
| C9 | C10 | C12 | H18 | 123.0° | 124.4° |
| C9 | C10 | C11 | C15 | 82.7° | 163.2° |
| C9 | C10 | C11 | H19 | 150.5° | 76.9° |
| C9 | C10 | C12 | C13 | 66.7° | 163.2° |
| C9 | C10 | C12 | H20 | 53.6° | 42.8° |
| C9 | C10 | C12 | H21 | 173.0° | 76.5° |
| H16 | C9 | C10 | C11 | 66.3° | 155.2° |
| H16 | C9 | C10 | C12 | 58.0° | 39.6° |
| H16 | C9 | C10 | H18 | 179.4° | 84.9° |
| H17 | C9 | C10 | C11 | 169.8° | 81.4° |
| H17 | C9 | C10 | C12 | 65.9° | 163.0° |
| H17 | C9 | C10 | H18 | 56.7° | 38.5° |
| C11 | C10 | C12 | H18 | 117.6° | 127.3° |
| C10 | C11 | C15 | H19 | 127.0° | 120.2° |
| C11 | C10 | C12 | C13 | 52.7° | 54.8° |
| C11 | C10 | C12 | H20 | 173.0° | 65.5° |
| C11 | C10 | C12 | H21 | 67.6° | 175.2° |
| C10 | C11 | C15 | C14 | 47.2° | 53.4° |
| C10 | C11 | C15 | H26 | 167.7° | 67.1° |
| C10 | C11 | C15 | H27 | 73.3° | 173.7° |
| C10 | C11 | N5 | C6 | 143.5° | 154.1° |
| C12 | C10 | C11 | C15 | 46.1° | 50.8° |
| C12 | C10 | C11 | H19 | 80.7° | 170.7° |
| C10 | C12 | C13 | H20 | 120.3° | 120.3° |
| C10 | C12 | C13 | H21 | 120.3° | 120.3° |
| C10 | C12 | H20 | H21 | 119.1° | 119.4° |
| C10 | C12 | C13 | C14 | 60.0° | 62.0° |
| C10 | C12 | C13 | H22 | 60.2° | 178.3° |
| C10 | C12 | C13 | H23 | 180.0° | 57.7° |
| H18 | C10 | C11 | C15 | 163.7° | 76.7° |
| H18 | C10 | C11 | H19 | 36.8° | 43.2° |
| H18 | C10 | C12 | C13 | 170.3° | 72.4° |
| H18 | C10 | C12 | H20 | 69.4° | 167.2° |
| H18 | C10 | C12 | H21 | 50.0° | 47.9° |
| C11 | C15 | C14 | C13 | 53.6° | 59.1° |
| C11 | C15 | C14 | H26 | 120.5° | 120.4° |
| C11 | C15 | C14 | H27 | 120.6° | 120.4° |
| C11 | C15 | C14 | H24 | 173.7° | 60.6° |
| C11 | C15 | C14 | H25 | 66.5° | 178.9° |
| C11 | C15 | H26 | H27 | 118.4° | 119.2° |
| C15 | C11 | N5 | C6 | 97.1° | 30.2° |
| H19 | C11 | C15 | C14 | 79.8° | 173.6° |
| H19 | C11 | C15 | H26 | 40.7° | 53.1° |
| H19 | C11 | C15 | H27 | 159.6° | 66.0° |
| H19 | C11 | N5 | C6 | 24.1° | 89.6° |
| C13 | C12 | H20 | H21 | 119.1° | 119.4° |
| C12 | C13 | C14 | H22 | 120.1° | 119.8° |
| C12 | C13 | C14 | H23 | 120.1° | 119.8° |
| C12 | C13 | H22 | H23 | 119.8° | 120.5° |
| C12 | C13 | C14 | C15 | 59.9° | 63.2° |
| C12 | C13 | C14 | H24 | 180.0° | 56.5° |
| C12 | C13 | C14 | H25 | 60.2° | 177.1° |
| H20 | C12 | C13 | C14 | 179.7° | 58.3° |
| H20 | C12 | C13 | H22 | 60.1° | 61.4° |
| H20 | C12 | C13 | H23 | 59.7° | 178.1° |
| H21 | C12 | C13 | C14 | 60.3° | 177.7° |
| H21 | C12 | C13 | H22 | 179.6° | 58.0° |
| H21 | C12 | C13 | H23 | 59.7° | 62.6° |
| C14 | C13 | H22 | H23 | 119.7° | 120.3° |
| C13 | C14 | C15 | H24 | 120.1° | 119.7° |
| C13 | C14 | C15 | H25 | 120.1° | 119.8° |
| C13 | C14 | H24 | H25 | 119.7° | 120.6° |
| C13 | C14 | C15 | H26 | 174.1° | 61.2° |
| C13 | C14 | C15 | H27 | 67.0° | 179.5° |
| H22 | C13 | C14 | C15 | 60.2° | 177.0° |
| H22 | C13 | C14 | H24 | 59.9° | 63.2° |
| H22 | C13 | C14 | H25 | 179.7° | 57.3° |
| H23 | C13 | C14 | C15 | 180.0° | 56.6° |
| H23 | C13 | C14 | H24 | 59.9° | 176.3° |
| H23 | C13 | C14 | H25 | 59.9° | 63.2° |
| C15 | C14 | H24 | H25 | 119.7° | 120.4° |
| C14 | C15 | H26 | H27 | 118.3° | 119.3° |
| H24 | C14 | C15 | H26 | 65.8° | 179.0° |
| H24 | C14 | C15 | H27 | 53.1° | 59.8° |
| H25 | C14 | C15 | H26 | 54.0° | 58.5° |
| H25 | C14 | C15 | H27 | 172.9° | 60.7° |
| C16 | N6 | C20 | C8 | 179.7° | 179.8° |
| N6 | C16 | C17 | C18 | 113.9° | 117.8° |
| N6 | C16 | C17 | H28 | 120.0° | 121.0° |
| N6 | C16 | C18 | H28 | 119.2° | 119.5° |
| N6 | C16 | C17 | O3 | 53.1° | 0.1° |
| N6 | C16 | C18 | C19 | 10.5° | 22.2° |
| N6 | C16 | C18 | H29 | 131.0° | 140.6° |
| N6 | C16 | C18 | H30 | 110.0° | 96.2° |
| C16 | N6 | C20 | C19 | 10.7° | 24.4° |
| C16 | N6 | C20 | H33 | 109.0° | 94.5° |
| C16 | N6 | C20 | H34 | 130.5° | 143.2° |
| N6 | C16 | C17 | N7 | 123.9° | 180.0° |
| C20 | N6 | C16 | C17 | 121.5° | 120.7° |
| C20 | N6 | C16 | C18 | 0.4° | 1.3° |
| C20 | N6 | C16 | H28 | 119.1° | 118.3° |
| N6 | C20 | C19 | C18 | 16.2° | 37.3° |
| N6 | C20 | C19 | H33 | 119.8° | 118.8° |
| N6 | C20 | C19 | H34 | 119.8° | 118.8° |
| N6 | C20 | C19 | H31 | 102.8° | 80.8° |
| N6 | C20 | C19 | H32 | 135.2° | 155.2° |
| N6 | C20 | H33 | H34 | 120.6° | 122.3° |
| C17 | C16 | C18 | H28 | 125.2° | 121.0° |
| C16 | C17 | O3 | N7 | 176.3° | 179.9° |
| C17 | C16 | C18 | C19 | 105.2° | 97.3° |
| C17 | C16 | C18 | H29 | 15.4° | 21.1° |
| C17 | C16 | C18 | H30 | 134.3° | 144.4° |
| C16 | C17 | N7 | C21 | 177.1° | 180.0° |
| C16 | C17 | N7 | H35 | 2.9° | 0.1° |
| C17 | C16 | N6 | C8 | 58.2° | 59.5° |
| C18 | C16 | C17 | O3 | 60.9° | 117.8° |
| C16 | C18 | C19 | H29 | 120.5° | 118.4° |
| C16 | C18 | C19 | H30 | 120.5° | 118.4° |
| C16 | C18 | H29 | H30 | 118.4° | 123.3° |
| C16 | C18 | C19 | C20 | 16.8° | 35.7° |
| C16 | C18 | C19 | H31 | 102.2° | 82.6° |
| C16 | C18 | C19 | H32 | 135.8° | 153.6° |
| C18 | C16 | N6 | C8 | 179.3° | 179.0° |
| C18 | C16 | C17 | N7 | 122.2° | 62.2° |
| H28 | C16 | C17 | O3 | 173.1° | 121.1° |
| H28 | C16 | C18 | C19 | 129.7° | 141.7° |
| H28 | C16 | C18 | H29 | 109.8° | 99.9° |
| H28 | C16 | C18 | H30 | 9.1° | 23.3° |
| H28 | C16 | N6 | C8 | 61.2° | 61.5° |
| H28 | C16 | C17 | N7 | 3.9° | 59.0° |
| O3 | C17 | N7 | C21 | 0.4° | 0.0° |
| O3 | C17 | N7 | H35 | 179.7° | 180.0° |
| C19 | C18 | H29 | H30 | 118.4° | 123.2° |
| C18 | C19 | C20 | H31 | 119.0° | 118.1° |
| C18 | C19 | C20 | H32 | 119.0° | 118.0° |
| C18 | C19 | H31 | H32 | 122.9° | 123.9° |
| C18 | C19 | C20 | H33 | 103.6° | 81.6° |
| C18 | C19 | C20 | H34 | 136.0° | 156.1° |
| H29 | C18 | C19 | C20 | 137.3° | 154.1° |
| H29 | C18 | C19 | H31 | 18.4° | 35.8° |
| H29 | C18 | C19 | H32 | 103.7° | 88.0° |
| H30 | C18 | C19 | C20 | 103.7° | 82.7° |
| H30 | C18 | C19 | H31 | 137.3° | 159.0° |
| H30 | C18 | C19 | H32 | 15.3° | 35.2° |
| C20 | C19 | H31 | H32 | 122.9° | 124.0° |
| C19 | C20 | H33 | H34 | 120.6° | 122.3° |
| C19 | C20 | N6 | C8 | 169.0° | 155.8° |
| H31 | C19 | C20 | H33 | 137.4° | 160.4° |
| H31 | C19 | C20 | H34 | 17.0° | 38.0° |
| H32 | C19 | C20 | H33 | 15.4° | 36.4° |
| H32 | C19 | C20 | H34 | 105.0° | 86.0° |
| H33 | C20 | N6 | C8 | 71.2° | 85.3° |
| H34 | C20 | N6 | C8 | 49.2° | 37.0° |
| C21 | N7 | H35 | C17 | 180.0° | 180.0° |
| N7 | C21 | C22 | C23 | 174.0° | 120.0° |
| N7 | C21 | C22 | H36 | 93.1° | 120.0° |
| N7 | C21 | C23 | H36 | 94.0° | 120.0° |
| N7 | C21 | C22 | H37 | 180.0° | 59.9° |
| N7 | C21 | C22 | H38 | 60.0° | 60.0° |
| N7 | C21 | C22 | H39 | 60.0° | 180.0° |
| N7 | C21 | C23 | O4 | 160.2° | 0.0° |
| N7 | C21 | C23 | N8 | 21.5° | 180.0° |
| H35 | N7 | C21 | C22 | 62.2° | 95.0° |
| H35 | N7 | C21 | C23 | 110.8° | 25.0° |
| H35 | N7 | C21 | H36 | 155.2° | 145.0° |
| C22 | C21 | C23 | H36 | 92.9° | 120.0° |
| C21 | C22 | H37 | H38 | 120.0° | 120.0° |
| C21 | C22 | H37 | H39 | 120.0° | 120.0° |
| C21 | C22 | H38 | H39 | 120.0° | 120.0° |
| C22 | C21 | C23 | O4 | 26.8° | 120.0° |
| C22 | C21 | N7 | C17 | 117.8° | 85.0° |
| C22 | C21 | C23 | N8 | 151.5° | 60.0° |
| C23 | C21 | C22 | H37 | 6.0° | 60.0° |
| C23 | C21 | C22 | H38 | 114.0° | 180.0° |
| C23 | C21 | C22 | H39 | 126.0° | 60.0° |
| C21 | C23 | O4 | N8 | 178.0° | 180.0° |
| C21 | C23 | N8 | C24 | 178.0° | 180.0° |
| C21 | C23 | N8 | H50 | 2.0° | 0.0° |
| C23 | C21 | N7 | C17 | 69.2° | 155.0° |
| H36 | C21 | C22 | H37 | 86.9° | 180.0° |
| H36 | C21 | C22 | H38 | 153.1° | 60.0° |
| H36 | C21 | C22 | H39 | 33.1° | 60.0° |
| H36 | C21 | C23 | O4 | 66.1° | 120.0° |
| H36 | C21 | N7 | C17 | 24.7° | 35.0° |
| H36 | C21 | C23 | N8 | 115.5° | 60.0° |
| H37 | C22 | H38 | H39 | 120.0° | 120.1° |
| O4 | C23 | N8 | C24 | 0.0° | 0.1° |
| O4 | C23 | N8 | H50 | 179.9° | 180.0° |
| C25 | C24 | N8 | C32 | 123.1° | 120.0° |
| C25 | C24 | N8 | H40 | 118.9° | 120.0° |
| C25 | C24 | C32 | H40 | 127.3° | 120.0° |
| C24 | C25 | C26 | H41 | 120.4° | 120.0° |
| C24 | C25 | C26 | H42 | 120.4° | 120.0° |
| C24 | C25 | H41 | H42 | 118.9° | 120.0° |
| C24 | C25 | C26 | C27 | 99.1° | 89.8° |
| C24 | C25 | C26 | C28 | 81.3° | 90.0° |
| C25 | C24 | C32 | O5 | 68.6° | 120.0° |
| C25 | C24 | N8 | H50 | 10.3° | 25.0° |
| C25 | C24 | N8 | C23 | 169.6° | 155.0° |
| C25 | C24 | C32 | N9 | 109.1° | 60.0° |
| N8 | C24 | C32 | H40 | 118.8° | 120.0° |
| N8 | C24 | C25 | C26 | 178.5° | 65.0° |
| N8 | C24 | C25 | H41 | 61.1° | 55.0° |
| N8 | C24 | C25 | H42 | 58.1° | 175.0° |
| N8 | C24 | C32 | O5 | 45.3° | 0.0° |
| C24 | N8 | H50 | C23 | 180.0° | 180.0° |
| N8 | C24 | C32 | N9 | 137.0° | 180.0° |
| C32 | C24 | C25 | C26 | 64.4° | 175.0° |
| C32 | C24 | C25 | H41 | 175.3° | 65.0° |
| C32 | C24 | C25 | H42 | 56.0° | 55.1° |
| C24 | C32 | O5 | N9 | 177.7° | 180.0° |
| C32 | C24 | N8 | H50 | 112.8° | 95.0° |
| C24 | C32 | N9 | H51 | 177.9° | 0.0° |
| C24 | C32 | N9 | H52 | 2.1° | 180.0° |
| C32 | C24 | N8 | C23 | 67.2° | 85.0° |
| H40 | C24 | C25 | C26 | 62.4° | 55.0° |
| H40 | C24 | C25 | H41 | 57.9° | 175.0° |
| H40 | C24 | C25 | H42 | 177.2° | 65.0° |
| H40 | C24 | C32 | O5 | 164.1° | 120.0° |
| H40 | C24 | N8 | H50 | 129.3° | 145.0° |
| H40 | C24 | N8 | C23 | 50.7° | 35.0° |
| H40 | C24 | C32 | N9 | 18.2° | 60.0° |
| C26 | C25 | H41 | H42 | 118.9° | 120.0° |
| C25 | C26 | C27 | C28 | 179.6° | 179.8° |
| C25 | C26 | C27 | C29 | 179.3° | 180.0° |
| C25 | C26 | C27 | H43 | 0.7° | 0.1° |
| C25 | C26 | C28 | C30 | 179.3° | 180.0° |
| C25 | C26 | C28 | H44 | 0.6° | 0.0° |
| H41 | C25 | C26 | C27 | 140.5° | 150.2° |
| H41 | C25 | C26 | C28 | 39.1° | 30.0° |
| H42 | C25 | C26 | C27 | 21.2° | 30.2° |
| H42 | C25 | C26 | C28 | 158.3° | 150.0° |
| C26 | C27 | C29 | H43 | 180.0° | 179.9° |
| C27 | C26 | C28 | C30 | 0.2° | 0.2° |
| C27 | C26 | C28 | H44 | 179.8° | 179.8° |
| C26 | C27 | C29 | C31 | 0.0° | 0.0° |
| C26 | C27 | C29 | H45 | 180.0° | 180.0° |
| C28 | C26 | C27 | C29 | 0.3° | 0.2° |
| C28 | C26 | C27 | H43 | 179.8° | 179.7° |
| C26 | C28 | C30 | H44 | 180.0° | 180.0° |
| C26 | C28 | C30 | C31 | 0.1° | 0.0° |
| C26 | C28 | C30 | H46 | 179.9° | 179.9° |
| C27 | C29 | C31 | H45 | 180.0° | 179.9° |
| C27 | C29 | C31 | C30 | 0.4° | 0.2° |
| C27 | C29 | C31 | C33 | 179.1° | 179.9° |
| H43 | C27 | C29 | C31 | 179.9° | 180.0° |
| H43 | C27 | C29 | H45 | 0.1° | 0.1° |
| C28 | C30 | C31 | C29 | 0.4° | 0.2° |
| C28 | C30 | C31 | H46 | 180.0° | 179.9° |
| C28 | C30 | C31 | C33 | 179.1° | 180.0° |
| H44 | C28 | C30 | C31 | 179.9° | 180.0° |
| H44 | C28 | C30 | H46 | 0.1° | 0.0° |
| C29 | C31 | C30 | C33 | 179.4° | 179.8° |
| C29 | C31 | C30 | H46 | 179.6° | 179.7° |
| C29 | C31 | C33 | H47 | 90.3° | 90.0° |
| C29 | C31 | C33 | H48 | 149.7° | 150.0° |
| C29 | C31 | C33 | H49 | 29.7° | 30.0° |
| H45 | C29 | C31 | C30 | 179.6° | 179.8° |
| H45 | C29 | C31 | C33 | 0.9° | 0.0° |
| C30 | C31 | C33 | H47 | 90.3° | 89.8° |
| C30 | C31 | C33 | H48 | 29.7° | 30.2° |
| C30 | C31 | C33 | H49 | 149.7° | 150.2° |
| H46 | C30 | C31 | C33 | 0.9° | 0.1° |
| C31 | C33 | H47 | H48 | 120.0° | 120.0° |
| C31 | C33 | H47 | H49 | 120.0° | 120.0° |
| C31 | C33 | H48 | H49 | 120.0° | 120.0° |
| O5 | C32 | N9 | H51 | 0.0° | 180.0° |
| O5 | C32 | N9 | H52 | 180.0° | 0.0° |
| H47 | C33 | H48 | H49 | 119.9° | 120.0° |
| H51 | N9 | H52 | C32 | 180.0° | 180.0° |
