PRD_000354
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.34Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O3 | doub | 1.21Å | 1.21Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | O4 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | O5 | doub | 1.21Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | C10 | sing | 1.47Å | 1.48Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.56Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | O6 | doub | 1.21Å | 1.24Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.46Å | 1.47Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.56Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | O7 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| N5 | C20 | sing | 1.47Å | 1.48Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.56Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | O8 | doub | 1.21Å | 1.25Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| N6 | C23 | sing | 1.46Å | 1.49Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.56Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | O9 | doub | 1.21Å | 1.24Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| N7 | C26 | sing | 1.40Å | 1.33Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | H44 | sing | 1.08Å | 1.08Å | |
| C29 | N8 | sing | 1.48Å | 1.33Å | |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| N8 | O10 | sing | 1.22Å | 1.33Å | |
| N8 | O11 | doub | 1.22Å | 1.33Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H45 | sing | 1.08Å | 1.08Å | |
| C31 | H46 | sing | 1.08Å | 1.08Å | |
| C4 | N1 | sing | 1.35Å | 1.36Å | |
| C24 | N7 | sing | 1.35Å | 1.42Å | |
| C6 | N3 | sing | 1.35Å | 1.35Å | |
| C11 | N4 | sing | 1.35Å | 1.35Å | |
| C16 | N5 | sing | 1.35Å | 1.34Å | |
| C21 | N6 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.0° | 120.0° |
| O1 | C1 | C2 | 119.9° | 120.0° |
| O2 | C1 | C2 | 119.1° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| C1 | C2 | C3 | 119.7° | 109.5° |
| C1 | C2 | H2 | 106.9° | 109.5° |
| C1 | C2 | H3 | 106.9° | 109.5° |
| C3 | C2 | H2 | 106.9° | 109.5° |
| C3 | C2 | H3 | 106.9° | 109.4° |
| C2 | C3 | C4 | 120.4° | 109.5° |
| C2 | C3 | H4 | 106.7° | 109.5° |
| C2 | C3 | H5 | 106.7° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C4 | C3 | H4 | 106.7° | 109.5° |
| C4 | C3 | H5 | 106.7° | 109.5° |
| C3 | C4 | O3 | 118.0° | 120.0° |
| C3 | C4 | N1 | 94.5° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| O3 | C4 | N1 | 124.0° | 120.0° |
| C5 | N1 | H6 | 122.7° | 120.0° |
| N1 | C5 | C6 | 98.9° | 109.5° |
| N1 | C5 | C7 | 115.5° | 109.5° |
| N1 | C5 | H7 | 112.5° | 109.5° |
| C5 | N1 | C4 | 114.5° | 120.0° |
| H6 | N1 | C4 | 122.7° | 120.0° |
| C6 | C5 | C7 | 105.9° | 109.5° |
| C6 | C5 | H7 | 111.9° | 109.5° |
| C5 | C6 | O4 | 114.6° | 120.0° |
| C5 | C6 | N3 | 114.6° | 120.0° |
| C7 | C5 | H7 | 111.4° | 109.5° |
| C5 | C7 | C8 | 114.6° | 109.5° |
| C5 | C7 | H8 | 108.2° | 109.5° |
| C5 | C7 | H9 | 108.2° | 109.5° |
| O4 | C6 | N3 | 130.8° | 120.0° |
| C8 | C7 | H8 | 108.2° | 109.5° |
| C8 | C7 | H9 | 108.1° | 109.4° |
| C7 | C8 | C9 | 115.8° | 109.4° |
| C7 | C8 | H10 | 107.9° | 109.5° |
| C7 | C8 | H11 | 107.9° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| C9 | C8 | H10 | 107.9° | 109.5° |
| C9 | C8 | H11 | 107.9° | 109.5° |
| C8 | C9 | O5 | 119.0° | 120.0° |
| C8 | C9 | N2 | 124.4° | 120.0° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| O5 | C9 | N2 | 116.6° | 120.0° |
| C9 | N2 | H12 | 120.0° | 120.0° |
| C9 | N2 | H13 | 120.0° | 120.0° |
| H12 | N2 | H13 | 120.0° | 120.1° |
| C10 | N3 | H14 | 114.2° | 120.0° |
| N3 | C10 | C11 | 109.1° | 109.5° |
| N3 | C10 | C12 | 108.6° | 109.4° |
| N3 | C10 | H15 | 108.5° | 109.5° |
| C10 | N3 | C6 | 131.6° | 120.0° |
| H14 | N3 | C6 | 114.2° | 120.0° |
| C11 | C10 | C12 | 115.5° | 109.5° |
| C11 | C10 | H15 | 107.6° | 109.5° |
| C10 | C11 | O6 | 124.4° | 120.0° |
| C10 | C11 | N4 | 106.3° | 120.0° |
| C12 | C10 | H15 | 107.4° | 109.5° |
| C10 | C12 | C13 | 119.4° | 109.5° |
| C10 | C12 | C14 | 98.6° | 109.5° |
| C10 | C12 | H16 | 107.5° | 109.4° |
| O6 | C11 | N4 | 127.9° | 120.0° |
| C13 | C12 | C14 | 114.7° | 109.5° |
| C13 | C12 | H16 | 108.0° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C13 | H19 | 109.5° | 109.5° |
| C14 | C12 | H16 | 107.9° | 109.5° |
| C12 | C14 | H20 | 109.5° | 109.5° |
| C12 | C14 | H21 | 109.4° | 109.4° |
| C12 | C14 | H22 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H17 | C13 | H19 | 109.5° | 109.4° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| C15 | N4 | H23 | 116.1° | 120.0° |
| N4 | C15 | C16 | 106.5° | 109.5° |
| N4 | C15 | C17 | 106.2° | 109.5° |
| N4 | C15 | H24 | 111.7° | 109.5° |
| C15 | N4 | C11 | 127.9° | 120.0° |
| H23 | N4 | C11 | 116.1° | 120.0° |
| C16 | C15 | C17 | 111.4° | 109.4° |
| C16 | C15 | H24 | 110.5° | 109.4° |
| C15 | C16 | O7 | 117.7° | 120.0° |
| C15 | C16 | N5 | 122.8° | 120.0° |
| C17 | C15 | H24 | 110.5° | 109.5° |
| C15 | C17 | C18 | 105.4° | 109.4° |
| C15 | C17 | C19 | 113.8° | 109.5° |
| C15 | C17 | H25 | 108.3° | 109.5° |
| O7 | C16 | N5 | 119.4° | 120.0° |
| C18 | C17 | C19 | 112.3° | 109.5° |
| C18 | C17 | H25 | 108.3° | 109.4° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| C17 | C18 | H27 | 109.5° | 109.5° |
| C17 | C18 | H28 | 109.5° | 109.5° |
| C19 | C17 | H25 | 108.5° | 109.5° |
| C17 | C19 | H29 | 109.5° | 109.5° |
| C17 | C19 | H30 | 109.5° | 109.5° |
| C17 | C19 | H31 | 109.5° | 109.5° |
| H26 | C18 | H27 | 109.4° | 109.5° |
| H26 | C18 | H28 | 109.4° | 109.5° |
| H27 | C18 | H28 | 109.5° | 109.5° |
| H29 | C19 | H30 | 109.5° | 109.5° |
| H29 | C19 | H31 | 109.5° | 109.5° |
| H30 | C19 | H31 | 109.5° | 109.4° |
| C20 | N5 | H32 | 116.6° | 120.0° |
| N5 | C20 | C21 | 128.3° | 109.5° |
| N5 | C20 | C22 | 105.2° | 109.5° |
| N5 | C20 | H33 | 104.8° | 109.5° |
| C20 | N5 | C16 | 126.8° | 120.0° |
| H32 | N5 | C16 | 116.6° | 120.0° |
| C21 | C20 | C22 | 108.0° | 109.5° |
| C21 | C20 | H33 | 104.0° | 109.4° |
| C20 | C21 | O8 | 120.8° | 120.0° |
| C20 | C21 | N6 | 114.1° | 120.0° |
| C22 | C20 | H33 | 104.2° | 109.5° |
| C20 | C22 | H34 | 109.5° | 109.5° |
| C20 | C22 | H35 | 109.5° | 109.5° |
| C20 | C22 | H36 | 109.5° | 109.5° |
| O8 | C21 | N6 | 124.9° | 120.0° |
| H34 | C22 | H35 | 109.4° | 109.5° |
| H34 | C22 | H36 | 109.5° | 109.4° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| C23 | N6 | H37 | 114.1° | 120.0° |
| N6 | C23 | C24 | 112.4° | 109.5° |
| N6 | C23 | C25 | 116.5° | 109.4° |
| N6 | C23 | H38 | 108.2° | 109.5° |
| C23 | N6 | C21 | 131.7° | 120.0° |
| H37 | N6 | C21 | 114.2° | 119.9° |
| C24 | C23 | C25 | 104.3° | 109.5° |
| C24 | C23 | H38 | 107.5° | 109.5° |
| C23 | C24 | O9 | 120.7° | 120.0° |
| C23 | C24 | N7 | 113.1° | 120.0° |
| C25 | C23 | H38 | 107.4° | 109.5° |
| C23 | C25 | H39 | 109.5° | 109.5° |
| C23 | C25 | H40 | 109.4° | 109.5° |
| C23 | C25 | H41 | 109.5° | 109.5° |
| O9 | C24 | N7 | 113.4° | 120.0° |
| H39 | C25 | H40 | 109.4° | 109.4° |
| H39 | C25 | H41 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.4° | 109.5° |
| C26 | N7 | H42 | 120.4° | 120.0° |
| N7 | C26 | C27 | 122.2° | 120.1° |
| N7 | C26 | C31 | 123.0° | 120.1° |
| C26 | N7 | C24 | 119.2° | 120.0° |
| H42 | N7 | C24 | 120.4° | 120.0° |
| C27 | C26 | C31 | 114.6° | 119.8° |
| C26 | C27 | C28 | 122.3° | 120.0° |
| C26 | C27 | H43 | 118.9° | 120.0° |
| C26 | C31 | C30 | 123.3° | 119.9° |
| C26 | C31 | H46 | 118.3° | 120.0° |
| C28 | C27 | H43 | 118.8° | 120.0° |
| C27 | C28 | C29 | 122.7° | 120.1° |
| C27 | C28 | H44 | 118.6° | 120.0° |
| C29 | C28 | H44 | 118.6° | 119.9° |
| C28 | C29 | N8 | 122.2° | 119.9° |
| C28 | C29 | C30 | 115.5° | 120.1° |
| N8 | C29 | C30 | 122.4° | 119.9° |
| C29 | N8 | O10 | 119.1° | 120.0° |
| C29 | N8 | O11 | 119.1° | 120.0° |
| C29 | C30 | C31 | 121.5° | 120.1° |
| C29 | C30 | H45 | 119.3° | 120.0° |
| O10 | N8 | O11 | 121.8° | 120.0° |
| C31 | C30 | H45 | 119.3° | 119.9° |
| C30 | C31 | H46 | 118.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.2° | 179.7° |
| O1 | C1 | O2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | C3 | 178.4° | 0.0° |
| O1 | C1 | C2 | H2 | 57.0° | 120.0° |
| O1 | C1 | C2 | H3 | 60.2° | 120.0° |
| O2 | C1 | C2 | C3 | 0.8° | 179.7° |
| O2 | C1 | C2 | H2 | 122.2° | 60.3° |
| O2 | C1 | C2 | H3 | 120.6° | 59.7° |
| C2 | C1 | O2 | H1 | 179.2° | 179.7° |
| C1 | C2 | C3 | H2 | 121.4° | 120.1° |
| C1 | C2 | C3 | H3 | 121.4° | 120.0° |
| C1 | C2 | H2 | H3 | 115.4° | 120.0° |
| C1 | C2 | C3 | C4 | 152.4° | 180.0° |
| C1 | C2 | C3 | H4 | 30.8° | 59.9° |
| C1 | C2 | C3 | H5 | 86.1° | 60.0° |
| C3 | C2 | H2 | H3 | 115.4° | 119.9° |
| C2 | C3 | C4 | H4 | 121.5° | 120.0° |
| C2 | C3 | C4 | H5 | 121.5° | 120.0° |
| C2 | C3 | H4 | H5 | 115.1° | 119.9° |
| C2 | C3 | C4 | O3 | 29.6° | 0.0° |
| C2 | C3 | C4 | N1 | 103.0° | 180.0° |
| H2 | C2 | C3 | C4 | 86.2° | 59.9° |
| H2 | C2 | C3 | H4 | 152.3° | 180.0° |
| H2 | C2 | C3 | H5 | 35.3° | 60.1° |
| H3 | C2 | C3 | C4 | 30.9° | 60.0° |
| H3 | C2 | C3 | H4 | 90.6° | 60.1° |
| H3 | C2 | C3 | H5 | 152.5° | 180.0° |
| C4 | C3 | H4 | H5 | 115.1° | 120.0° |
| C3 | C4 | O3 | N1 | 117.7° | 180.0° |
| C3 | C4 | N1 | C5 | 167.9° | 180.0° |
| C3 | C4 | N1 | H6 | 12.1° | 0.0° |
| H4 | C3 | C4 | O3 | 92.0° | 120.0° |
| H4 | C3 | C4 | N1 | 135.4° | 60.0° |
| H5 | C3 | C4 | O3 | 151.1° | 120.0° |
| H5 | C3 | C4 | N1 | 18.5° | 60.0° |
| O3 | C4 | N1 | C5 | 39.6° | 0.0° |
| O3 | C4 | N1 | H6 | 140.4° | 180.0° |
| C5 | N1 | H6 | C4 | 180.0° | 180.0° |
| N1 | C5 | C6 | C7 | 119.8° | 120.0° |
| N1 | C5 | C6 | H7 | 118.7° | 120.0° |
| N1 | C5 | C7 | H7 | 129.9° | 120.0° |
| N1 | C5 | C6 | O4 | 42.5° | 0.0° |
| N1 | C5 | C7 | C8 | 173.5° | 65.0° |
| N1 | C5 | C7 | H8 | 65.7° | 55.0° |
| N1 | C5 | C7 | H9 | 52.8° | 175.0° |
| N1 | C5 | C6 | N3 | 138.7° | 180.0° |
| H6 | N1 | C5 | C6 | 79.7° | 25.0° |
| H6 | N1 | C5 | C7 | 32.6° | 95.0° |
| H6 | N1 | C5 | H7 | 162.0° | 145.0° |
| C6 | C5 | C7 | H7 | 121.9° | 120.0° |
| C5 | C6 | O4 | N3 | 178.5° | 180.0° |
| C6 | C5 | C7 | C8 | 65.3° | 175.0° |
| C6 | C5 | C7 | H8 | 174.0° | 65.0° |
| C6 | C5 | C7 | H9 | 55.4° | 55.0° |
| C5 | C6 | N3 | C10 | 177.8° | 180.0° |
| C5 | C6 | N3 | H14 | 2.3° | 0.0° |
| C6 | C5 | N1 | C4 | 100.3° | 155.0° |
| C7 | C5 | C6 | O4 | 77.3° | 120.0° |
| C5 | C7 | C8 | H8 | 120.8° | 120.0° |
| C5 | C7 | C8 | H9 | 120.7° | 120.0° |
| C5 | C7 | H8 | H9 | 117.7° | 120.0° |
| C5 | C7 | C8 | C9 | 167.5° | 180.0° |
| C5 | C7 | C8 | H10 | 46.6° | 60.0° |
| C5 | C7 | C8 | H11 | 71.5° | 60.0° |
| C7 | C5 | N1 | C4 | 147.3° | 85.0° |
| C7 | C5 | C6 | N3 | 101.4° | 60.0° |
| H7 | C5 | C6 | O4 | 161.2° | 120.0° |
| H7 | C5 | C7 | C8 | 56.6° | 55.0° |
| H7 | C5 | C7 | H8 | 64.2° | 175.0° |
| H7 | C5 | C7 | H9 | 177.3° | 65.0° |
| H7 | C5 | N1 | C4 | 17.9° | 35.0° |
| H7 | C5 | C6 | N3 | 20.1° | 60.0° |
| O4 | C6 | N3 | C10 | 3.8° | 0.0° |
| O4 | C6 | N3 | H14 | 176.2° | 180.0° |
| C8 | C7 | H8 | H9 | 117.6° | 120.0° |
| C7 | C8 | C9 | H10 | 120.9° | 120.1° |
| C7 | C8 | C9 | H11 | 120.9° | 119.9° |
| C7 | C8 | H10 | H11 | 117.1° | 120.0° |
| C7 | C8 | C9 | O5 | 116.3° | 0.1° |
| C7 | C8 | C9 | N2 | 63.9° | 180.0° |
| H8 | C7 | C8 | C9 | 71.7° | 60.0° |
| H8 | C7 | C8 | H10 | 167.4° | 180.0° |
| H8 | C7 | C8 | H11 | 49.2° | 60.0° |
| H9 | C7 | C8 | C9 | 46.8° | 60.1° |
| H9 | C7 | C8 | H10 | 74.1° | 60.0° |
| H9 | C7 | C8 | H11 | 167.7° | 180.0° |
| C9 | C8 | H10 | H11 | 117.1° | 120.0° |
| C8 | C9 | O5 | N2 | 179.8° | 180.0° |
| C8 | C9 | N2 | H12 | 179.8° | 0.0° |
| C8 | C9 | N2 | H13 | 0.2° | 179.9° |
| H10 | C8 | C9 | O5 | 4.6° | 120.0° |
| H10 | C8 | C9 | N2 | 175.2° | 60.0° |
| H11 | C8 | C9 | O5 | 122.7° | 120.0° |
| H11 | C8 | C9 | N2 | 57.1° | 60.1° |
| O5 | C9 | N2 | H12 | 0.0° | 180.0° |
| O5 | C9 | N2 | H13 | 180.0° | 0.1° |
| C9 | N2 | H12 | H13 | 180.0° | 179.9° |
| C10 | N3 | H14 | C6 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 122.6° | 120.0° |
| N3 | C10 | C11 | H15 | 117.5° | 120.0° |
| N3 | C10 | C12 | H15 | 117.1° | 120.0° |
| N3 | C10 | C11 | O6 | 41.2° | 19.4° |
| N3 | C10 | C12 | C13 | 139.9° | 65.4° |
| N3 | C10 | C12 | C14 | 95.4° | 54.7° |
| N3 | C10 | C12 | H16 | 16.5° | 174.7° |
| N3 | C10 | C11 | N4 | 126.3° | 160.6° |
| H14 | N3 | C10 | C11 | 71.5° | 25.0° |
| H14 | N3 | C10 | C12 | 161.9° | 95.0° |
| H14 | N3 | C10 | H15 | 45.5° | 145.0° |
| C11 | C10 | C12 | H15 | 120.1° | 120.0° |
| C10 | C11 | O6 | N4 | 164.8° | 180.0° |
| C11 | C10 | C12 | C13 | 17.0° | 174.6° |
| C11 | C10 | C12 | C14 | 141.8° | 65.3° |
| C11 | C10 | C12 | H16 | 106.3° | 54.7° |
| C10 | C11 | N4 | C15 | 161.7° | 175.6° |
| C10 | C11 | N4 | H23 | 18.3° | 4.4° |
| C11 | C10 | N3 | C6 | 108.6° | 155.0° |
| C12 | C10 | C11 | O6 | 81.4° | 100.5° |
| C10 | C12 | C13 | C14 | 116.6° | 120.0° |
| C10 | C12 | C13 | H16 | 123.1° | 119.9° |
| C10 | C12 | C14 | H16 | 111.6° | 119.9° |
| C10 | C12 | C13 | H17 | 180.0° | 67.1° |
| C10 | C12 | C13 | H18 | 60.0° | 172.9° |
| C10 | C12 | C13 | H19 | 60.0° | 52.8° |
| C10 | C12 | C14 | H20 | 180.0° | 60.0° |
| C10 | C12 | C14 | H21 | 60.0° | 180.0° |
| C10 | C12 | C14 | H22 | 60.0° | 60.0° |
| C12 | C10 | N3 | C6 | 18.1° | 85.0° |
| C12 | C10 | C11 | N4 | 111.1° | 79.5° |
| H15 | C10 | C11 | O6 | 158.7° | 139.4° |
| H15 | C10 | C12 | C13 | 103.1° | 54.6° |
| H15 | C10 | C12 | C14 | 21.7° | 174.7° |
| H15 | C10 | C12 | H16 | 133.6° | 65.3° |
| H15 | C10 | N3 | C6 | 134.5° | 35.0° |
| H15 | C10 | C11 | N4 | 8.9° | 40.6° |
| O6 | C11 | N4 | C15 | 5.3° | 4.4° |
| O6 | C11 | N4 | H23 | 174.7° | 175.6° |
| C13 | C12 | C14 | H16 | 120.4° | 120.0° |
| C12 | C13 | H17 | H18 | 120.0° | 120.1° |
| C12 | C13 | H17 | H19 | 120.0° | 120.0° |
| C12 | C13 | H18 | H19 | 120.0° | 120.0° |
| C13 | C12 | C14 | H20 | 52.0° | 180.0° |
| C13 | C12 | C14 | H21 | 68.0° | 60.0° |
| C13 | C12 | C14 | H22 | 172.0° | 60.0° |
| C14 | C12 | C13 | H17 | 63.4° | 52.9° |
| C14 | C12 | C13 | H18 | 176.6° | 67.1° |
| C14 | C12 | C13 | H19 | 56.6° | 172.9° |
| C12 | C14 | H20 | H21 | 120.0° | 120.0° |
| C12 | C14 | H20 | H22 | 120.0° | 120.0° |
| C12 | C14 | H21 | H22 | 120.0° | 120.0° |
| H16 | C12 | C13 | H17 | 56.9° | 173.0° |
| H16 | C12 | C13 | H18 | 63.1° | 52.9° |
| H16 | C12 | C13 | H19 | 176.9° | 67.1° |
| H16 | C12 | C14 | H20 | 68.4° | 60.0° |
| H16 | C12 | C14 | H21 | 171.6° | 60.0° |
| H16 | C12 | C14 | H22 | 51.6° | 179.9° |
| H17 | C13 | H18 | H19 | 120.0° | 119.9° |
| H20 | C14 | H21 | H22 | 120.0° | 120.0° |
| C15 | N4 | H23 | C11 | 180.0° | 180.0° |
| N4 | C15 | C16 | C17 | 115.3° | 120.0° |
| N4 | C15 | C16 | H24 | 121.4° | 120.0° |
| N4 | C15 | C17 | H24 | 121.3° | 120.1° |
| N4 | C15 | C16 | O7 | 6.2° | 19.4° |
| N4 | C15 | C17 | C18 | 66.0° | 61.1° |
| N4 | C15 | C17 | C19 | 170.5° | 58.8° |
| N4 | C15 | C17 | H25 | 49.8° | 178.9° |
| N4 | C15 | C16 | N5 | 177.8° | 160.5° |
| H23 | N4 | C15 | C16 | 9.8° | 25.0° |
| H23 | N4 | C15 | C17 | 109.0° | 95.0° |
| H23 | N4 | C15 | H24 | 130.5° | 144.9° |
| C16 | C15 | C17 | H24 | 123.2° | 119.9° |
| C15 | C16 | O7 | N5 | 176.1° | 179.9° |
| C16 | C15 | C17 | C18 | 49.5° | 178.9° |
| C16 | C15 | C17 | C19 | 74.0° | 61.1° |
| C16 | C15 | C17 | H25 | 165.3° | 58.9° |
| C15 | C16 | N5 | C20 | 179.4° | 175.1° |
| C15 | C16 | N5 | H32 | 0.6° | 4.9° |
| C16 | C15 | N4 | C11 | 170.2° | 155.0° |
| C17 | C15 | C16 | O7 | 109.1° | 100.6° |
| C15 | C17 | C18 | C19 | 124.5° | 120.0° |
| C15 | C17 | C18 | H25 | 115.7° | 120.0° |
| C15 | C17 | C19 | H25 | 120.7° | 120.1° |
| C15 | C17 | C18 | H26 | 180.0° | 60.0° |
| C15 | C17 | C18 | H27 | 60.0° | 180.0° |
| C15 | C17 | C18 | H28 | 60.0° | 60.0° |
| C15 | C17 | C19 | H29 | 180.0° | 64.8° |
| C15 | C17 | C19 | H30 | 60.0° | 175.2° |
| C15 | C17 | C19 | H31 | 60.0° | 55.2° |
| C17 | C15 | N4 | C11 | 71.0° | 85.0° |
| C17 | C15 | C16 | N5 | 66.9° | 79.5° |
| H24 | C15 | C16 | O7 | 127.7° | 139.4° |
| H24 | C15 | C17 | C18 | 172.8° | 58.9° |
| H24 | C15 | C17 | C19 | 49.2° | 178.9° |
| H24 | C15 | C17 | H25 | 71.5° | 61.0° |
| H24 | C15 | N4 | C11 | 49.5° | 35.1° |
| H24 | C15 | C16 | N5 | 56.4° | 40.5° |
| O7 | C16 | N5 | C20 | 3.5° | 4.8° |
| O7 | C16 | N5 | H32 | 176.5° | 175.2° |
| C18 | C17 | C19 | H25 | 119.7° | 120.0° |
| C17 | C18 | H26 | H27 | 120.0° | 120.0° |
| C17 | C18 | H26 | H28 | 120.0° | 120.0° |
| C17 | C18 | H27 | H28 | 120.0° | 120.0° |
| C18 | C17 | C19 | H29 | 60.4° | 175.3° |
| C18 | C17 | C19 | H30 | 59.7° | 55.2° |
| C18 | C17 | C19 | H31 | 179.6° | 64.8° |
| C19 | C17 | C18 | H26 | 55.5° | 60.0° |
| C19 | C17 | C18 | H27 | 175.5° | 60.0° |
| C19 | C17 | C18 | H28 | 64.5° | 180.0° |
| C17 | C19 | H29 | H30 | 120.0° | 120.0° |
| C17 | C19 | H29 | H31 | 120.0° | 120.0° |
| C17 | C19 | H30 | H31 | 120.0° | 120.0° |
| H25 | C17 | C18 | H26 | 64.3° | 180.0° |
| H25 | C17 | C18 | H27 | 55.7° | 60.0° |
| H25 | C17 | C18 | H28 | 175.7° | 60.0° |
| H25 | C17 | C19 | H29 | 59.3° | 55.3° |
| H25 | C17 | C19 | H30 | 179.4° | 64.7° |
| H25 | C17 | C19 | H31 | 60.7° | 175.3° |
| H26 | C18 | H27 | H28 | 120.0° | 120.0° |
| H29 | C19 | H30 | H31 | 120.0° | 120.0° |
| C20 | N5 | H32 | C16 | 180.0° | 180.0° |
| N5 | C20 | C21 | C22 | 127.6° | 120.0° |
| N5 | C20 | C21 | H33 | 122.2° | 120.0° |
| N5 | C20 | C22 | H33 | 110.0° | 120.0° |
| N5 | C20 | C21 | O8 | 116.2° | 0.1° |
| N5 | C20 | C22 | H34 | 180.0° | 180.0° |
| N5 | C20 | C22 | H35 | 60.0° | 60.0° |
| N5 | C20 | C22 | H36 | 60.0° | 60.0° |
| N5 | C20 | C21 | N6 | 69.3° | 180.0° |
| H32 | N5 | C20 | C21 | 146.2° | 25.0° |
| H32 | N5 | C20 | C22 | 17.6° | 95.0° |
| H32 | N5 | C20 | H33 | 92.0° | 144.9° |
| C21 | C20 | C22 | H33 | 110.1° | 119.9° |
| C20 | C21 | O8 | N6 | 173.9° | 179.9° |
| C21 | C20 | C22 | H34 | 40.1° | 60.0° |
| C21 | C20 | C22 | H35 | 160.1° | 180.0° |
| C21 | C20 | C22 | H36 | 79.9° | 60.0° |
| C20 | C21 | N6 | C23 | 174.2° | 180.0° |
| C20 | C21 | N6 | H37 | 5.8° | 0.1° |
| C21 | C20 | N5 | C16 | 33.8° | 155.0° |
| C22 | C20 | C21 | O8 | 11.3° | 120.0° |
| C20 | C22 | H34 | H35 | 120.0° | 120.0° |
| C20 | C22 | H34 | H36 | 120.0° | 120.0° |
| C20 | C22 | H35 | H36 | 120.0° | 120.0° |
| C22 | C20 | N5 | C16 | 162.4° | 85.0° |
| C22 | C20 | C21 | N6 | 163.2° | 60.0° |
| H33 | C20 | C21 | O8 | 121.6° | 120.0° |
| H33 | C20 | C22 | H34 | 70.0° | 60.0° |
| H33 | C20 | C22 | H35 | 50.0° | 60.0° |
| H33 | C20 | C22 | H36 | 170.0° | 179.9° |
| H33 | C20 | N5 | C16 | 88.0° | 35.0° |
| H33 | C20 | C21 | N6 | 52.9° | 60.0° |
| O8 | C21 | N6 | C23 | 0.1° | 0.0° |
| O8 | C21 | N6 | H37 | 179.9° | 180.0° |
| H34 | C22 | H35 | H36 | 120.0° | 120.0° |
| C23 | N6 | H37 | C21 | 180.0° | 180.0° |
| N6 | C23 | C24 | C25 | 127.1° | 120.0° |
| N6 | C23 | C24 | H38 | 119.0° | 120.0° |
| N6 | C23 | C25 | H38 | 121.5° | 120.0° |
| N6 | C23 | C24 | O9 | 60.2° | 0.0° |
| N6 | C23 | C25 | H39 | 180.0° | 180.0° |
| N6 | C23 | C25 | H40 | 60.0° | 60.0° |
| N6 | C23 | C25 | H41 | 60.0° | 60.0° |
| N6 | C23 | C24 | N7 | 160.9° | 180.0° |
| H37 | N6 | C23 | C24 | 63.6° | 25.0° |
| H37 | N6 | C23 | C25 | 176.1° | 95.0° |
| H37 | N6 | C23 | H38 | 55.1° | 145.0° |
| C24 | C23 | C25 | H38 | 113.9° | 120.0° |
| C23 | C24 | O9 | N7 | 138.9° | 179.9° |
| C24 | C23 | C25 | H39 | 55.5° | 60.0° |
| C24 | C23 | C25 | H40 | 175.4° | 180.0° |
| C24 | C23 | C25 | H41 | 64.6° | 60.0° |
| C23 | C24 | N7 | C26 | 108.3° | 175.2° |
| C23 | C24 | N7 | H42 | 71.7° | 4.8° |
| C24 | C23 | N6 | C21 | 116.4° | 155.0° |
| C25 | C23 | C24 | O9 | 67.0° | 120.0° |
| C23 | C25 | H39 | H40 | 120.0° | 120.0° |
| C23 | C25 | H39 | H41 | 120.1° | 120.0° |
| C23 | C25 | H40 | H41 | 120.0° | 120.0° |
| C25 | C23 | C24 | N7 | 72.0° | 60.0° |
| C25 | C23 | N6 | C21 | 3.9° | 85.0° |
| H38 | C23 | C24 | O9 | 179.2° | 120.0° |
| H38 | C23 | C25 | H39 | 58.5° | 60.0° |
| H38 | C23 | C25 | H40 | 61.5° | 60.0° |
| H38 | C23 | C25 | H41 | 178.5° | 180.0° |
| H38 | C23 | C24 | N7 | 41.8° | 60.0° |
| H38 | C23 | N6 | C21 | 125.0° | 35.0° |
| O9 | C24 | N7 | C26 | 109.6° | 4.9° |
| O9 | C24 | N7 | H42 | 70.4° | 175.2° |
| H39 | C25 | H40 | H41 | 120.0° | 120.0° |
| C26 | N7 | H42 | C24 | 180.0° | 180.0° |
| N7 | C26 | C27 | C31 | 176.0° | 179.8° |
| N7 | C26 | C27 | C28 | 179.5° | 180.0° |
| N7 | C26 | C27 | H43 | 0.4° | 0.1° |
| N7 | C26 | C31 | C30 | 179.8° | 179.7° |
| N7 | C26 | C31 | H46 | 0.2° | 0.0° |
| H42 | N7 | C26 | C27 | 128.0° | 146.5° |
| H42 | N7 | C26 | C31 | 47.7° | 33.2° |
| C26 | C27 | C28 | H43 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 1.9° | 0.1° |
| C26 | C27 | C28 | H44 | 178.1° | 180.0° |
| C27 | C26 | C31 | C30 | 3.8° | 0.6° |
| C27 | C26 | C31 | H46 | 176.2° | 179.8° |
| C27 | C26 | N7 | C24 | 52.0° | 33.5° |
| C31 | C26 | C27 | C28 | 4.4° | 0.3° |
| C31 | C26 | C27 | H43 | 175.6° | 179.7° |
| C26 | C31 | C30 | C29 | 0.6° | 0.5° |
| C26 | C31 | C30 | H46 | 180.0° | 179.7° |
| C26 | C31 | C30 | H45 | 179.4° | 179.8° |
| C31 | C26 | N7 | C24 | 132.3° | 146.8° |
| C27 | C28 | C29 | H44 | 180.0° | 179.9° |
| C27 | C28 | C29 | N8 | 179.3° | 180.0° |
| C27 | C28 | C29 | C30 | 1.6° | 0.1° |
| H43 | C27 | C28 | C29 | 178.2° | 180.0° |
| H43 | C27 | C28 | H44 | 1.8° | 0.0° |
| C28 | C29 | N8 | C30 | 179.0° | 179.9° |
| C28 | C29 | N8 | O10 | 0.4° | 0.0° |
| C28 | C29 | N8 | O11 | 179.7° | 179.9° |
| C28 | C29 | C30 | C31 | 2.2° | 0.2° |
| C28 | C29 | C30 | H45 | 177.8° | 179.9° |
| H44 | C28 | C29 | N8 | 0.7° | 0.0° |
| H44 | C28 | C29 | C30 | 178.4° | 180.0° |
| C29 | N8 | O10 | O11 | 179.9° | 179.9° |
| N8 | C29 | C30 | C31 | 178.7° | 179.7° |
| N8 | C29 | C30 | H45 | 1.3° | 0.0° |
| C30 | C29 | N8 | O10 | 179.5° | 179.9° |
| C30 | C29 | N8 | O11 | 0.6° | 0.0° |
| C29 | C30 | C31 | H45 | 180.0° | 179.7° |
| C29 | C30 | C31 | H46 | 179.4° | 179.8° |
| H45 | C30 | C31 | H46 | 0.6° | 0.1° |
