PRD_002313
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.44Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | C12 | sing | 1.48Å | 1.46Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | O2 | doub | 1.21Å | 1.25Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.28Å | |
| C15 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| N4 | C16 | sing | 1.48Å | 1.45Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.55Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | C21 | sing | 1.53Å | 1.58Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| N5 | C22 | sing | 1.48Å | 1.45Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | O6 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | O7 | doub | 1.21Å | 1.25Å | |
| C25 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| N7 | C26 | sing | 1.48Å | 1.46Å | |
| N7 | H33 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | C28 | sing | 1.53Å | 1.55Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | O8 | doub | 1.21Å | 1.24Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | O9 | doub | 1.21Å | 1.24Å | |
| C29 | N8 | sing | 1.35Å | 1.33Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| N8 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | C30 | sing | 1.48Å | 1.46Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | O10 | doub | 1.21Å | 1.21Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| C33 | O11 | doub | 1.21Å | 1.25Å | |
| C33 | N10 | sing | 1.35Å | 1.34Å | |
| N10 | H43 | sing | 0.97Å | 1.00Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| N11 | C34 | sing | 1.48Å | 1.53Å | |
| N11 | H45 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C36 | O12 | doub | 1.21Å | 1.24Å | |
| N1 | C36 | sing | 1.37Å | 1.37Å | |
| C2 | N3 | sing | 1.36Å | 1.34Å | |
| C13 | N4 | sing | 1.37Å | 1.34Å | |
| C17 | N5 | sing | 1.36Å | 1.34Å | |
| C23 | N7 | sing | 1.37Å | 1.34Å | |
| C27 | N9 | sing | 1.36Å | 1.34Å | |
| C31 | N11 | sing | 1.37Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 118.5° | 122.4° |
| N1 | C1 | C2 | 111.5° | 108.6° |
| N1 | C1 | C3 | 111.6° | 109.6° |
| N1 | C1 | H2 | 107.8° | 109.6° |
| C1 | N1 | C36 | 122.9° | 115.2° |
| H1 | N1 | C36 | 118.6° | 122.4° |
| C2 | C1 | C3 | 112.3° | 109.6° |
| C2 | C1 | H2 | 106.7° | 109.6° |
| C1 | C2 | O1 | 120.3° | 120.4° |
| C1 | C2 | N3 | 117.0° | 119.1° |
| C3 | C1 | H2 | 106.5° | 109.7° |
| C1 | C3 | C4 | 110.9° | 109.5° |
| C1 | C3 | H3 | 109.1° | 109.4° |
| C1 | C3 | H4 | 109.1° | 109.5° |
| O1 | C2 | N3 | 122.6° | 120.5° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C4 | C3 | H4 | 109.1° | 109.5° |
| C3 | C4 | C5 | 126.5° | 126.6° |
| C3 | C4 | C6 | 126.8° | 126.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| C5 | C4 | C6 | 106.4° | 107.0° |
| C4 | C5 | N2 | 110.1° | 110.0° |
| C4 | C5 | H5 | 124.9° | 125.0° |
| C4 | C6 | C7 | 107.3° | 106.0° |
| C4 | C6 | C8 | 133.9° | 134.1° |
| N2 | C5 | H5 | 125.0° | 125.0° |
| C5 | N2 | C7 | 108.9° | 109.8° |
| C5 | N2 | H6 | 125.6° | 125.1° |
| C7 | C6 | C8 | 118.8° | 119.9° |
| C6 | C7 | N2 | 107.3° | 107.2° |
| C6 | C7 | C9 | 122.4° | 119.3° |
| C6 | C8 | C10 | 118.5° | 119.8° |
| C6 | C8 | H7 | 120.8° | 120.1° |
| C7 | N2 | H6 | 125.6° | 125.1° |
| N2 | C7 | C9 | 130.4° | 133.5° |
| C7 | C9 | C11 | 117.5° | 119.8° |
| C7 | C9 | H8 | 121.3° | 120.1° |
| C10 | C8 | H7 | 120.8° | 120.0° |
| C8 | C10 | C11 | 121.0° | 120.4° |
| C8 | C10 | H9 | 119.5° | 119.8° |
| C11 | C9 | H8 | 121.2° | 120.1° |
| C9 | C11 | C10 | 121.8° | 120.7° |
| C9 | C11 | H10 | 119.1° | 119.7° |
| C11 | C10 | H9 | 119.5° | 119.8° |
| C10 | C11 | H10 | 119.1° | 119.6° |
| C12 | N3 | H11 | 120.4° | 121.7° |
| N3 | C12 | C13 | 110.0° | 108.9° |
| N3 | C12 | C14 | 112.1° | 109.6° |
| N3 | C12 | H12 | 107.1° | 109.6° |
| C12 | N3 | C2 | 119.3° | 116.5° |
| H11 | N3 | C2 | 120.4° | 121.8° |
| C13 | C12 | C14 | 114.7° | 109.6° |
| C13 | C12 | H12 | 106.2° | 109.6° |
| C12 | C13 | O2 | 120.6° | 120.6° |
| C12 | C13 | N4 | 116.1° | 118.8° |
| C14 | C12 | H12 | 106.2° | 109.7° |
| C12 | C14 | C15 | 117.7° | 109.5° |
| C12 | C14 | H13 | 107.4° | 109.5° |
| C12 | C14 | H14 | 107.4° | 109.5° |
| O2 | C13 | N4 | 123.3° | 120.6° |
| C15 | C14 | H13 | 107.4° | 109.5° |
| C15 | C14 | H14 | 107.4° | 109.4° |
| C14 | C15 | O3 | 119.1° | 120.1° |
| C14 | C15 | O4 | 117.6° | 120.0° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| O3 | C15 | O4 | 123.3° | 120.0° |
| C15 | O4 | H15 | 109.5° | 117.0° |
| C16 | N4 | H16 | 119.4° | 122.3° |
| N4 | C16 | C17 | 114.1° | 108.6° |
| N4 | C16 | C18 | 109.0° | 109.6° |
| N4 | C16 | H17 | 108.1° | 109.7° |
| C16 | N4 | C13 | 121.2° | 115.3° |
| H16 | N4 | C13 | 119.4° | 122.4° |
| C17 | C16 | C18 | 111.2° | 109.6° |
| C17 | C16 | H17 | 107.3° | 109.6° |
| C16 | C17 | O5 | 119.5° | 120.5° |
| C16 | C17 | N5 | 117.0° | 119.1° |
| C18 | C16 | H17 | 106.9° | 109.7° |
| C16 | C18 | C19 | 110.5° | 109.5° |
| C16 | C18 | C20 | 112.4° | 109.5° |
| C16 | C18 | H18 | 106.6° | 109.4° |
| O5 | C17 | N5 | 123.3° | 120.5° |
| C19 | C18 | C20 | 113.7° | 109.5° |
| C19 | C18 | H18 | 106.6° | 109.4° |
| C18 | C19 | C21 | 116.1° | 109.5° |
| C18 | C19 | H19 | 107.8° | 109.5° |
| C18 | C19 | H20 | 107.8° | 109.5° |
| C20 | C18 | H18 | 106.5° | 109.5° |
| C18 | C20 | H21 | 109.5° | 109.5° |
| C18 | C20 | H22 | 109.5° | 109.5° |
| C18 | C20 | H23 | 109.5° | 109.5° |
| C21 | C19 | H19 | 107.8° | 109.4° |
| C21 | C19 | H20 | 107.8° | 109.5° |
| C19 | C21 | H24 | 109.5° | 109.5° |
| C19 | C21 | H25 | 109.5° | 109.5° |
| C19 | C21 | H26 | 109.5° | 109.6° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H21 | C20 | H23 | 109.4° | 109.5° |
| H22 | C20 | H23 | 109.4° | 109.4° |
| H24 | C21 | H25 | 109.5° | 109.4° |
| H24 | C21 | H26 | 109.5° | 109.4° |
| H25 | C21 | H26 | 109.4° | 109.4° |
| C22 | N5 | H27 | 119.0° | 121.8° |
| N5 | C22 | C23 | 112.3° | 108.8° |
| N5 | C22 | C24 | 109.4° | 109.6° |
| N5 | C22 | H28 | 108.5° | 109.6° |
| C22 | N5 | C17 | 121.9° | 116.5° |
| H27 | N5 | C17 | 119.0° | 121.7° |
| C23 | C22 | C24 | 111.5° | 109.6° |
| C23 | C22 | H28 | 107.6° | 109.6° |
| C22 | C23 | O6 | 119.2° | 120.6° |
| C22 | C23 | N7 | 117.4° | 118.8° |
| C24 | C22 | H28 | 107.3° | 109.7° |
| C22 | C24 | C25 | 112.1° | 109.5° |
| C22 | C24 | H29 | 108.8° | 109.4° |
| C22 | C24 | H30 | 108.8° | 109.5° |
| O6 | C23 | N7 | 123.2° | 120.6° |
| C25 | C24 | H29 | 108.8° | 109.5° |
| C25 | C24 | H30 | 108.8° | 109.5° |
| C24 | C25 | O7 | 120.5° | 120.0° |
| C24 | C25 | N6 | 117.1° | 120.0° |
| H29 | C24 | H30 | 109.5° | 109.5° |
| O7 | C25 | N6 | 122.3° | 120.0° |
| C25 | N6 | H31 | 120.0° | 120.0° |
| C25 | N6 | H32 | 120.0° | 120.0° |
| H31 | N6 | H32 | 120.0° | 120.0° |
| C26 | N7 | H33 | 119.0° | 122.3° |
| N7 | C26 | C27 | 112.8° | 108.6° |
| N7 | C26 | C28 | 109.1° | 109.6° |
| N7 | C26 | H34 | 108.3° | 109.6° |
| C26 | N7 | C23 | 122.0° | 115.3° |
| H33 | N7 | C23 | 119.0° | 122.4° |
| C27 | C26 | C28 | 111.3° | 109.6° |
| C27 | C26 | H34 | 107.7° | 109.6° |
| C26 | C27 | O8 | 120.2° | 120.5° |
| C26 | C27 | N9 | 117.7° | 119.1° |
| C28 | C26 | H34 | 107.3° | 109.8° |
| C26 | C28 | C29 | 112.3° | 109.4° |
| C26 | C28 | H35 | 108.7° | 109.5° |
| C26 | C28 | H36 | 108.8° | 109.5° |
| O8 | C27 | N9 | 122.1° | 120.5° |
| C29 | C28 | H35 | 108.7° | 109.4° |
| C29 | C28 | H36 | 108.7° | 109.5° |
| C28 | C29 | O9 | 121.4° | 120.0° |
| C28 | C29 | N8 | 115.4° | 120.0° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| O9 | C29 | N8 | 123.1° | 120.0° |
| C29 | N8 | H37 | 120.0° | 120.0° |
| C29 | N8 | H38 | 120.0° | 120.0° |
| H37 | N8 | H38 | 120.0° | 119.9° |
| C30 | N9 | H39 | 118.3° | 121.8° |
| N9 | C30 | C31 | 107.6° | 109.1° |
| N9 | C30 | C32 | 112.7° | 109.5° |
| N9 | C30 | H40 | 109.6° | 109.6° |
| C30 | N9 | C27 | 123.4° | 116.4° |
| H39 | N9 | C27 | 118.3° | 121.8° |
| C31 | C30 | C32 | 109.4° | 109.5° |
| C31 | C30 | H40 | 108.9° | 109.5° |
| C30 | C31 | O10 | 119.0° | 120.6° |
| C30 | C31 | N11 | 116.7° | 118.9° |
| C32 | C30 | H40 | 108.7° | 109.6° |
| C30 | C32 | C33 | 111.4° | 109.5° |
| C30 | C32 | H41 | 109.0° | 109.5° |
| C30 | C32 | H42 | 109.0° | 109.5° |
| O10 | C31 | N11 | 124.2° | 120.6° |
| C33 | C32 | H41 | 109.0° | 109.4° |
| C33 | C32 | H42 | 109.0° | 109.5° |
| C32 | C33 | O11 | 119.8° | 120.0° |
| C32 | C33 | N10 | 117.7° | 120.0° |
| H41 | C32 | H42 | 109.5° | 109.5° |
| O11 | C33 | N10 | 122.4° | 120.0° |
| C33 | N10 | H43 | 120.0° | 120.0° |
| C33 | N10 | H44 | 120.0° | 120.0° |
| H43 | N10 | H44 | 120.0° | 120.0° |
| C34 | N11 | H45 | 119.7° | 122.4° |
| N11 | C34 | C35 | 111.1° | 108.7° |
| N11 | C34 | H46 | 109.1° | 109.6° |
| N11 | C34 | H47 | 109.1° | 109.6° |
| C34 | N11 | C31 | 120.5° | 115.3° |
| H45 | N11 | C31 | 119.8° | 122.3° |
| C35 | C34 | H46 | 109.1° | 109.6° |
| C35 | C34 | H47 | 109.1° | 109.6° |
| C34 | C35 | C36 | 113.2° | 109.5° |
| C34 | C35 | H48 | 108.5° | 109.5° |
| C34 | C35 | H49 | 108.5° | 109.4° |
| H46 | C34 | H47 | 109.5° | 109.7° |
| C36 | C35 | H48 | 108.5° | 109.3° |
| C36 | C35 | H49 | 108.5° | 109.6° |
| C35 | C36 | O12 | 121.6° | 120.6° |
| C35 | C36 | N1 | 117.6° | 118.8° |
| H48 | C35 | H49 | 109.4° | 109.5° |
| O12 | C36 | N1 | 120.6° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C36 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 126.2° | 119.7° |
| N1 | C1 | C2 | H2 | 117.4° | 119.8° |
| N1 | C1 | C3 | H2 | 117.4° | 120.5° |
| N1 | C1 | C2 | O1 | 145.4° | 42.2° |
| N1 | C1 | C3 | C4 | 42.8° | 164.1° |
| N1 | C1 | C3 | H3 | 163.0° | 44.0° |
| N1 | C1 | C3 | H4 | 77.4° | 75.9° |
| C1 | N1 | C36 | C35 | 170.8° | 179.2° |
| C1 | N1 | C36 | O12 | 4.6° | 0.6° |
| N1 | C1 | C2 | N3 | 36.8° | 137.8° |
| H1 | N1 | C1 | C2 | 36.1° | 80.3° |
| H1 | N1 | C1 | C3 | 90.4° | 160.0° |
| H1 | N1 | C1 | H2 | 152.9° | 39.4° |
| H1 | N1 | C36 | C35 | 9.2° | 1.0° |
| H1 | N1 | C36 | O12 | 175.5° | 179.2° |
| C2 | C1 | C3 | H2 | 116.5° | 120.4° |
| C1 | C2 | O1 | N3 | 177.7° | 180.0° |
| C2 | C1 | C3 | C4 | 83.3° | 76.8° |
| C2 | C1 | C3 | H3 | 36.9° | 163.1° |
| C2 | C1 | C3 | H4 | 156.5° | 43.2° |
| C1 | C2 | N3 | C12 | 175.0° | 179.9° |
| C1 | C2 | N3 | H11 | 5.0° | 0.1° |
| C2 | C1 | N1 | C36 | 143.9° | 99.9° |
| C3 | C1 | C2 | O1 | 19.2° | 162.0° |
| C1 | C3 | C4 | H3 | 120.2° | 120.0° |
| C1 | C3 | C4 | H4 | 120.3° | 120.0° |
| C1 | C3 | H3 | H4 | 119.3° | 120.0° |
| C1 | C3 | C4 | C5 | 80.4° | 106.6° |
| C1 | C3 | C4 | C6 | 92.3° | 73.1° |
| C3 | C1 | N1 | C36 | 89.5° | 19.8° |
| C3 | C1 | C2 | N3 | 163.0° | 18.0° |
| H2 | C1 | C2 | O1 | 97.2° | 77.5° |
| H2 | C1 | C3 | C4 | 160.2° | 43.6° |
| H2 | C1 | C3 | H3 | 79.6° | 76.4° |
| H2 | C1 | C3 | H4 | 40.0° | 163.6° |
| H2 | C1 | N1 | C36 | 27.1° | 140.4° |
| H2 | C1 | C2 | N3 | 80.6° | 102.5° |
| O1 | C2 | N3 | C12 | 2.8° | 0.1° |
| O1 | C2 | N3 | H11 | 177.3° | 179.9° |
| C4 | C3 | H3 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | C6 | 173.9° | 179.7° |
| C3 | C4 | C5 | N2 | 173.6° | 180.0° |
| C3 | C4 | C5 | H5 | 6.4° | 0.1° |
| C3 | C4 | C6 | C7 | 172.5° | 180.0° |
| C3 | C4 | C6 | C8 | 5.0° | 0.0° |
| H3 | C3 | C4 | C5 | 39.8° | 133.4° |
| H3 | C3 | C4 | C6 | 147.5° | 46.9° |
| H4 | C3 | C4 | C5 | 159.3° | 13.5° |
| H4 | C3 | C4 | C6 | 28.0° | 166.9° |
| C4 | C5 | N2 | H5 | 180.0° | 180.0° |
| C5 | C4 | C6 | C7 | 1.4° | 0.3° |
| C5 | C4 | C6 | C8 | 178.9° | 179.7° |
| C4 | C5 | N2 | C7 | 0.8° | 0.2° |
| C4 | C5 | N2 | H6 | 179.2° | 180.0° |
| C6 | C4 | C5 | N2 | 0.4° | 0.3° |
| C6 | C4 | C5 | H5 | 179.6° | 179.8° |
| C4 | C6 | C7 | C8 | 178.0° | 180.0° |
| C4 | C6 | C7 | N2 | 1.8° | 0.1° |
| C4 | C6 | C7 | C9 | 178.9° | 180.0° |
| C4 | C6 | C8 | C10 | 177.9° | 180.0° |
| C4 | C6 | C8 | H7 | 2.1° | 0.0° |
| C5 | N2 | C7 | C6 | 1.6° | 0.0° |
| C5 | N2 | C7 | H6 | 180.0° | 179.8° |
| C5 | N2 | C7 | C9 | 179.2° | 179.8° |
| H5 | C5 | N2 | C7 | 179.2° | 179.8° |
| H5 | C5 | N2 | H6 | 0.8° | 0.1° |
| C6 | C7 | N2 | C9 | 179.2° | 179.8° |
| C6 | C7 | N2 | H6 | 178.4° | 179.8° |
| C7 | C6 | C8 | C10 | 0.6° | 0.0° |
| C7 | C6 | C8 | H7 | 179.4° | 180.0° |
| C6 | C7 | C9 | C11 | 0.0° | 0.0° |
| C6 | C7 | C9 | H8 | 180.0° | 180.0° |
| C8 | C6 | C7 | N2 | 179.8° | 179.8° |
| C8 | C6 | C7 | C9 | 0.9° | 0.0° |
| C6 | C8 | C10 | H7 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.6° | 0.1° |
| C6 | C8 | C10 | H9 | 179.4° | 180.0° |
| N2 | C7 | C9 | C11 | 179.1° | 179.8° |
| N2 | C7 | C9 | H8 | 0.9° | 0.2° |
| H6 | N2 | C7 | C9 | 0.8° | 0.0° |
| C7 | C9 | C11 | H8 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 1.2° | 0.1° |
| C7 | C9 | C11 | H10 | 178.7° | 180.0° |
| C8 | C10 | C11 | C9 | 1.6° | 0.1° |
| C8 | C10 | C11 | H9 | 180.0° | 179.9° |
| C8 | C10 | C11 | H10 | 178.4° | 180.0° |
| H7 | C8 | C10 | C11 | 179.4° | 179.9° |
| H7 | C8 | C10 | H9 | 0.6° | 0.0° |
| C9 | C11 | C10 | H10 | 180.0° | 179.9° |
| C9 | C11 | C10 | H9 | 178.4° | 180.0° |
| H8 | C9 | C11 | C10 | 178.7° | 180.0° |
| H8 | C9 | C11 | H10 | 1.3° | 0.0° |
| H9 | C10 | C11 | H10 | 1.6° | 0.0° |
| C12 | N3 | H11 | C2 | 180.0° | 179.9° |
| N3 | C12 | C13 | C14 | 127.4° | 119.8° |
| N3 | C12 | C13 | H12 | 115.6° | 119.8° |
| N3 | C12 | C14 | H12 | 116.7° | 120.3° |
| N3 | C12 | C13 | O2 | 2.7° | 7.5° |
| N3 | C12 | C14 | C15 | 79.5° | 65.0° |
| N3 | C12 | C14 | H13 | 159.3° | 55.0° |
| N3 | C12 | C14 | H14 | 41.7° | 175.0° |
| N3 | C12 | C13 | N4 | 179.6° | 172.4° |
| H11 | N3 | C12 | C13 | 104.2° | 66.3° |
| H11 | N3 | C12 | C14 | 24.7° | 53.5° |
| H11 | N3 | C12 | H12 | 140.8° | 173.9° |
| C13 | C12 | C14 | H12 | 117.0° | 120.3° |
| C12 | C13 | O2 | N4 | 177.5° | 180.0° |
| C13 | C12 | C14 | C15 | 46.8° | 175.6° |
| C13 | C12 | C14 | H13 | 74.3° | 64.4° |
| C13 | C12 | C14 | H14 | 168.0° | 55.7° |
| C12 | C13 | N4 | C16 | 177.1° | 179.8° |
| C12 | C13 | N4 | H16 | 3.0° | 0.2° |
| C13 | C12 | N3 | C2 | 75.8° | 113.8° |
| C14 | C12 | C13 | O2 | 130.1° | 112.3° |
| C12 | C14 | C15 | H13 | 121.2° | 120.0° |
| C12 | C14 | C15 | H14 | 121.2° | 120.0° |
| C12 | C14 | H13 | H14 | 116.3° | 120.0° |
| C12 | C14 | C15 | O3 | 4.7° | 0.0° |
| C12 | C14 | C15 | O4 | 176.8° | 180.0° |
| C14 | C12 | N3 | C2 | 155.3° | 126.4° |
| C14 | C12 | C13 | N4 | 52.2° | 67.8° |
| H12 | C12 | C13 | O2 | 112.9° | 127.4° |
| H12 | C12 | C14 | C15 | 163.8° | 55.3° |
| H12 | C12 | C14 | H13 | 42.6° | 175.3° |
| H12 | C12 | C14 | H14 | 75.0° | 64.7° |
| H12 | C12 | N3 | C2 | 39.2° | 6.1° |
| H12 | C12 | C13 | N4 | 64.8° | 52.6° |
| O2 | C13 | N4 | C16 | 0.6° | 0.3° |
| O2 | C13 | N4 | H16 | 179.4° | 179.7° |
| C15 | C14 | H13 | H14 | 116.2° | 120.0° |
| C14 | C15 | O3 | O4 | 178.4° | 180.0° |
| C14 | C15 | O4 | H15 | 178.4° | 180.0° |
| H13 | C14 | C15 | O3 | 116.5° | 120.0° |
| H13 | C14 | C15 | O4 | 62.0° | 60.0° |
| H14 | C14 | C15 | O3 | 125.9° | 120.0° |
| H14 | C14 | C15 | O4 | 55.6° | 60.0° |
| O3 | C15 | O4 | H15 | 0.0° | 0.0° |
| C16 | N4 | H16 | C13 | 180.0° | 180.0° |
| N4 | C16 | C17 | C18 | 123.7° | 119.7° |
| N4 | C16 | C17 | H17 | 119.7° | 119.8° |
| N4 | C16 | C18 | H17 | 116.6° | 120.5° |
| N4 | C16 | C17 | O5 | 156.9° | 18.0° |
| N4 | C16 | C18 | C19 | 159.9° | 67.2° |
| N4 | C16 | C18 | C20 | 71.8° | 172.7° |
| N4 | C16 | C18 | H18 | 44.5° | 52.7° |
| N4 | C16 | C17 | N5 | 27.2° | 162.0° |
| H16 | N4 | C16 | C17 | 125.2° | 78.4° |
| H16 | N4 | C16 | C18 | 0.3° | 161.9° |
| H16 | N4 | C16 | H17 | 115.6° | 41.4° |
| C17 | C16 | C18 | H17 | 116.8° | 120.4° |
| C16 | C17 | O5 | N5 | 175.6° | 179.9° |
| C17 | C16 | C18 | C19 | 73.5° | 173.6° |
| C17 | C16 | C18 | C20 | 54.8° | 53.6° |
| C17 | C16 | C18 | H18 | 171.1° | 66.4° |
| C16 | C17 | N5 | C22 | 176.1° | 179.8° |
| C16 | C17 | N5 | H27 | 3.9° | 0.2° |
| C17 | C16 | N4 | C13 | 54.8° | 101.6° |
| C18 | C16 | C17 | O5 | 79.4° | 137.7° |
| C16 | C18 | C19 | C20 | 127.5° | 120.0° |
| C16 | C18 | C19 | H18 | 115.4° | 119.9° |
| C16 | C18 | C20 | H18 | 116.4° | 120.0° |
| C16 | C18 | C19 | C21 | 176.1° | 51.6° |
| C16 | C18 | C19 | H19 | 63.0° | 171.6° |
| C16 | C18 | C19 | H20 | 55.2° | 68.4° |
| C16 | C18 | C20 | H21 | 180.0° | 33.9° |
| C16 | C18 | C20 | H22 | 60.0° | 153.9° |
| C16 | C18 | C20 | H23 | 60.0° | 86.1° |
| C18 | C16 | N4 | C13 | 179.7° | 18.1° |
| C18 | C16 | C17 | N5 | 96.5° | 42.3° |
| H17 | C16 | C17 | O5 | 37.2° | 101.8° |
| H17 | C16 | C18 | C19 | 43.3° | 53.2° |
| H17 | C16 | C18 | C20 | 171.6° | 66.8° |
| H17 | C16 | C18 | H18 | 72.1° | 173.1° |
| H17 | C16 | N4 | C13 | 64.5° | 138.6° |
| H17 | C16 | C17 | N5 | 146.9° | 78.1° |
| O5 | C17 | N5 | C22 | 0.4° | 0.3° |
| O5 | C17 | N5 | H27 | 179.6° | 179.7° |
| C19 | C18 | C20 | H18 | 117.1° | 120.0° |
| C18 | C19 | C21 | H19 | 120.9° | 120.0° |
| C18 | C19 | C21 | H20 | 121.0° | 120.0° |
| C18 | C19 | H19 | H20 | 117.0° | 120.0° |
| C19 | C18 | C20 | H21 | 53.5° | 86.1° |
| C19 | C18 | C20 | H22 | 173.5° | 33.9° |
| C19 | C18 | C20 | H23 | 66.5° | 153.9° |
| C18 | C19 | C21 | H24 | 180.0° | 170.3° |
| C18 | C19 | C21 | H25 | 60.0° | 50.3° |
| C18 | C19 | C21 | H26 | 60.0° | 69.7° |
| C20 | C18 | C19 | C21 | 56.4° | 171.7° |
| C20 | C18 | C19 | H19 | 64.5° | 68.4° |
| C20 | C18 | C19 | H20 | 177.3° | 51.6° |
| C18 | C20 | H21 | H22 | 120.0° | 120.0° |
| C18 | C20 | H21 | H23 | 120.0° | 120.0° |
| C18 | C20 | H22 | H23 | 120.0° | 120.0° |
| H18 | C18 | C19 | C21 | 60.7° | 68.3° |
| H18 | C18 | C19 | H19 | 178.4° | 51.7° |
| H18 | C18 | C19 | H20 | 60.3° | 171.7° |
| H18 | C18 | C20 | H21 | 63.6° | 153.9° |
| H18 | C18 | C20 | H22 | 56.4° | 86.1° |
| H18 | C18 | C20 | H23 | 176.4° | 33.9° |
| C21 | C19 | H19 | H20 | 117.0° | 120.0° |
| C19 | C21 | H24 | H25 | 120.0° | 120.0° |
| C19 | C21 | H24 | H26 | 120.0° | 120.1° |
| C19 | C21 | H25 | H26 | 120.0° | 120.1° |
| H19 | C19 | C21 | H24 | 59.1° | 69.7° |
| H19 | C19 | C21 | H25 | 179.1° | 170.3° |
| H19 | C19 | C21 | H26 | 61.0° | 50.3° |
| H20 | C19 | C21 | H24 | 59.0° | 50.2° |
| H20 | C19 | C21 | H25 | 61.0° | 69.7° |
| H20 | C19 | C21 | H26 | 179.0° | 170.2° |
| H21 | C20 | H22 | H23 | 119.9° | 120.0° |
| H24 | C21 | H25 | H26 | 120.0° | 119.9° |
| C22 | N5 | H27 | C17 | 180.0° | 180.0° |
| N5 | C22 | C23 | C24 | 123.2° | 119.8° |
| N5 | C22 | C23 | H28 | 119.3° | 119.8° |
| N5 | C22 | C24 | H28 | 117.5° | 120.4° |
| N5 | C22 | C23 | O6 | 160.2° | 24.7° |
| N5 | C22 | C24 | C25 | 83.9° | 65.0° |
| N5 | C22 | C24 | H29 | 36.5° | 55.0° |
| N5 | C22 | C24 | H30 | 155.7° | 175.0° |
| N5 | C22 | C23 | N7 | 24.4° | 155.4° |
| H27 | N5 | C22 | C23 | 75.4° | 73.5° |
| H27 | N5 | C22 | C24 | 48.9° | 46.3° |
| H27 | N5 | C22 | H28 | 165.7° | 166.7° |
| C23 | C22 | C24 | H28 | 117.7° | 120.3° |
| C22 | C23 | O6 | N7 | 175.2° | 180.0° |
| C23 | C22 | C24 | C25 | 151.3° | 175.7° |
| C23 | C22 | C24 | H29 | 88.3° | 64.3° |
| C23 | C22 | C24 | H30 | 30.9° | 55.7° |
| C22 | C23 | N7 | C26 | 177.0° | 179.7° |
| C22 | C23 | N7 | H33 | 2.9° | 0.2° |
| C23 | C22 | N5 | C17 | 104.6° | 106.5° |
| C24 | C22 | C23 | O6 | 37.0° | 95.1° |
| C22 | C24 | C25 | H29 | 120.4° | 120.0° |
| C22 | C24 | C25 | H30 | 120.4° | 120.0° |
| C22 | C24 | H29 | H30 | 118.8° | 120.0° |
| C22 | C24 | C25 | O7 | 35.7° | 0.0° |
| C22 | C24 | C25 | N6 | 140.1° | 179.9° |
| C24 | C22 | N5 | C17 | 131.1° | 133.7° |
| C24 | C22 | C23 | N7 | 147.6° | 84.8° |
| H28 | C22 | C23 | O6 | 80.5° | 144.5° |
| H28 | C22 | C24 | C25 | 33.6° | 55.4° |
| H28 | C22 | C24 | H29 | 154.1° | 175.3° |
| H28 | C22 | C24 | H30 | 86.8° | 64.7° |
| H28 | C22 | N5 | C17 | 14.3° | 13.3° |
| H28 | C22 | C23 | N7 | 94.9° | 35.5° |
| O6 | C23 | N7 | C26 | 1.8° | 0.4° |
| O6 | C23 | N7 | H33 | 178.2° | 179.8° |
| C25 | C24 | H29 | H30 | 118.8° | 120.0° |
| C24 | C25 | O7 | N6 | 175.6° | 179.9° |
| C24 | C25 | N6 | H31 | 175.7° | 0.0° |
| C24 | C25 | N6 | H32 | 4.3° | 180.0° |
| H29 | C24 | C25 | O7 | 156.1° | 120.0° |
| H29 | C24 | C25 | N6 | 19.7° | 60.0° |
| H30 | C24 | C25 | O7 | 84.7° | 120.0° |
| H30 | C24 | C25 | N6 | 99.5° | 60.1° |
| O7 | C25 | N6 | H31 | 0.0° | 180.0° |
| O7 | C25 | N6 | H32 | 180.0° | 0.1° |
| C25 | N6 | H31 | H32 | 180.0° | 179.9° |
| C26 | N7 | H33 | C23 | 180.0° | 179.9° |
| N7 | C26 | C27 | C28 | 123.1° | 119.7° |
| N7 | C26 | C27 | H34 | 119.5° | 119.7° |
| N7 | C26 | C28 | H34 | 117.2° | 120.4° |
| N7 | C26 | C27 | O8 | 151.7° | 61.4° |
| N7 | C26 | C28 | C29 | 156.7° | 177.4° |
| N7 | C26 | C28 | H35 | 36.3° | 62.7° |
| N7 | C26 | C28 | H36 | 82.9° | 57.4° |
| N7 | C26 | C27 | N9 | 31.5° | 118.6° |
| H33 | N7 | C26 | C27 | 117.1° | 49.0° |
| H33 | N7 | C26 | C28 | 118.6° | 168.8° |
| H33 | N7 | C26 | H34 | 2.1° | 70.7° |
| C27 | C26 | C28 | H34 | 117.6° | 120.5° |
| C26 | C27 | O8 | N9 | 176.6° | 180.0° |
| C27 | C26 | C28 | C29 | 78.1° | 58.3° |
| C27 | C26 | C28 | H35 | 161.5° | 178.2° |
| C27 | C26 | C28 | H36 | 42.3° | 61.7° |
| C26 | C27 | N9 | C30 | 178.3° | 179.9° |
| C26 | C27 | N9 | H39 | 1.7° | 0.1° |
| C27 | C26 | N7 | C23 | 63.0° | 130.8° |
| C28 | C26 | C27 | O8 | 28.6° | 178.9° |
| C26 | C28 | C29 | H35 | 120.4° | 119.9° |
| C26 | C28 | C29 | H36 | 120.4° | 120.0° |
| C26 | C28 | H35 | H36 | 118.7° | 120.1° |
| C26 | C28 | C29 | O9 | 36.5° | 5.1° |
| C26 | C28 | C29 | N8 | 139.8° | 174.9° |
| C28 | C26 | N7 | C23 | 61.4° | 11.1° |
| C28 | C26 | C27 | N9 | 154.7° | 1.1° |
| H34 | C26 | C27 | O8 | 88.7° | 58.3° |
| H34 | C26 | C28 | C29 | 39.5° | 62.2° |
| H34 | C26 | C28 | H35 | 80.9° | 57.7° |
| H34 | C26 | C28 | H36 | 159.9° | 177.8° |
| H34 | C26 | N7 | C23 | 177.8° | 109.4° |
| H34 | C26 | C27 | N9 | 88.0° | 121.7° |
| O8 | C27 | N9 | C30 | 1.6° | 0.1° |
| O8 | C27 | N9 | H39 | 178.4° | 179.9° |
| C29 | C28 | H35 | H36 | 118.7° | 120.0° |
| C28 | C29 | O9 | N8 | 176.1° | 180.0° |
| C28 | C29 | N8 | H37 | 176.3° | 0.1° |
| C28 | C29 | N8 | H38 | 3.7° | 179.9° |
| H35 | C28 | C29 | O9 | 83.9° | 114.8° |
| H35 | C28 | C29 | N8 | 99.8° | 65.1° |
| H36 | C28 | C29 | O9 | 156.9° | 125.1° |
| H36 | C28 | C29 | N8 | 19.4° | 54.9° |
| O9 | C29 | N8 | H37 | 0.0° | 180.0° |
| O9 | C29 | N8 | H38 | 180.0° | 0.1° |
| C29 | N8 | H37 | H38 | 180.0° | 179.9° |
| C30 | N9 | H39 | C27 | 180.0° | 180.0° |
| N9 | C30 | C31 | C32 | 122.7° | 119.9° |
| N9 | C30 | C31 | H40 | 118.7° | 119.9° |
| N9 | C30 | C32 | H40 | 121.6° | 120.2° |
| N9 | C30 | C31 | O10 | 53.3° | 101.1° |
| N9 | C30 | C32 | C33 | 57.0° | 171.6° |
| N9 | C30 | C32 | H41 | 63.3° | 51.6° |
| N9 | C30 | C32 | H42 | 177.2° | 68.4° |
| N9 | C30 | C31 | N11 | 129.7° | 78.8° |
| H39 | N9 | C30 | C31 | 61.9° | 16.5° |
| H39 | N9 | C30 | C32 | 58.7° | 103.4° |
| H39 | N9 | C30 | H40 | 179.8° | 136.4° |
| C31 | C30 | C32 | H40 | 118.7° | 120.1° |
| C30 | C31 | O10 | N11 | 176.7° | 179.9° |
| C31 | C30 | C32 | C33 | 176.6° | 68.7° |
| C31 | C30 | C32 | H41 | 56.3° | 171.3° |
| C31 | C30 | C32 | H42 | 63.1° | 51.3° |
| C30 | C31 | N11 | C34 | 172.8° | 178.2° |
| C30 | C31 | N11 | H45 | 7.2° | 1.8° |
| C31 | C30 | N9 | C27 | 118.1° | 163.5° |
| C32 | C30 | C31 | O10 | 69.4° | 18.8° |
| C30 | C32 | C33 | H41 | 120.3° | 120.0° |
| C30 | C32 | C33 | H42 | 120.3° | 120.0° |
| C30 | C32 | H41 | H42 | 119.1° | 120.0° |
| C30 | C32 | C33 | O11 | 55.5° | 5.0° |
| C30 | C32 | C33 | N10 | 126.3° | 174.9° |
| C32 | C30 | N9 | C27 | 121.3° | 76.7° |
| C32 | C30 | C31 | N11 | 107.5° | 161.3° |
| H40 | C30 | C31 | O10 | 171.9° | 139.0° |
| H40 | C30 | C32 | C33 | 64.6° | 51.4° |
| H40 | C30 | C32 | H41 | 175.1° | 68.6° |
| H40 | C30 | C32 | H42 | 55.6° | 171.4° |
| H40 | C30 | N9 | C27 | 0.1° | 43.6° |
| H40 | C30 | C31 | N11 | 11.1° | 41.1° |
| O10 | C31 | N11 | C34 | 10.4° | 1.9° |
| O10 | C31 | N11 | H45 | 169.6° | 178.1° |
| C33 | C32 | H41 | H42 | 119.1° | 119.9° |
| C32 | C33 | O11 | N10 | 178.2° | 179.9° |
| C32 | C33 | N10 | H43 | 178.2° | 0.1° |
| C32 | C33 | N10 | H44 | 1.8° | 179.9° |
| H41 | C32 | C33 | O11 | 175.7° | 115.0° |
| H41 | C32 | C33 | N10 | 6.0° | 65.1° |
| H42 | C32 | C33 | O11 | 64.8° | 125.0° |
| H42 | C32 | C33 | N10 | 113.5° | 54.9° |
| O11 | C33 | N10 | H43 | 0.0° | 180.0° |
| O11 | C33 | N10 | H44 | 180.0° | 0.1° |
| C33 | N10 | H43 | H44 | 180.0° | 179.8° |
| C34 | N11 | H45 | C31 | 180.0° | 180.0° |
| N11 | C34 | C35 | H46 | 120.2° | 119.7° |
| N11 | C34 | C35 | H47 | 120.3° | 119.8° |
| N11 | C34 | H46 | H47 | 119.3° | 120.4° |
| N11 | C34 | C35 | C36 | 55.9° | 104.5° |
| N11 | C34 | C35 | H48 | 64.7° | 135.7° |
| N11 | C34 | C35 | H49 | 176.4° | 15.7° |
| H45 | N11 | C34 | C35 | 79.2° | 103.1° |
| H45 | N11 | C34 | H46 | 41.0° | 16.7° |
| H45 | N11 | C34 | H47 | 160.5° | 137.1° |
| C35 | C34 | H46 | H47 | 119.3° | 120.4° |
| C34 | C35 | C36 | H48 | 120.6° | 119.9° |
| C34 | C35 | C36 | H49 | 120.6° | 120.1° |
| C34 | C35 | H48 | H49 | 118.3° | 119.9° |
| C34 | C35 | C36 | O12 | 117.3° | 156.0° |
| C34 | C35 | C36 | N1 | 67.4° | 23.8° |
| C35 | C34 | N11 | C31 | 100.8° | 76.9° |
| H46 | C34 | C35 | C36 | 176.1° | 15.2° |
| H46 | C34 | C35 | H48 | 55.5° | 104.6° |
| H46 | C34 | C35 | H49 | 63.3° | 135.4° |
| H46 | C34 | N11 | C31 | 139.0° | 163.3° |
| H47 | C34 | C35 | C36 | 64.4° | 135.7° |
| H47 | C34 | C35 | H48 | 175.0° | 15.9° |
| H47 | C34 | C35 | H49 | 56.2° | 104.1° |
| H47 | C34 | N11 | C31 | 19.5° | 42.9° |
| C36 | C35 | H48 | H49 | 118.3° | 120.1° |
| C35 | C36 | O12 | N1 | 175.2° | 179.8° |
| H48 | C35 | C36 | O12 | 3.3° | 84.1° |
| H48 | C35 | C36 | N1 | 172.0° | 96.1° |
| H49 | C35 | C36 | O12 | 122.2° | 35.9° |
| H49 | C35 | C36 | N1 | 53.2° | 143.9° |
