PRD_002298
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.51Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.37Å | 1.34Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C10 | N2 | sing | 1.37Å | 1.34Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.30Å | 1.34Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.39Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | C11 | sing | 1.47Å | 1.48Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | N5 | sing | 1.47Å | 1.47Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N5 | H23 | sing | 1.01Å | 1.00Å | |
| N5 | H24 | sing | 1.01Å | 1.00Å | |
| N6 | C17 | sing | 1.47Å | 1.50Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | O3 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | N7 | sing | 1.47Å | 1.47Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| N7 | H35 | sing | 1.01Å | 1.00Å | |
| N7 | H36 | sing | 1.01Å | 1.00Å | |
| N7 | H37 | sing | 1.01Å | 1.00Å | |
| N8 | C23 | sing | 1.47Å | 1.48Å | |
| N8 | H38 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C28 | sing | 1.51Å | 1.53Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | N9 | sing | 1.46Å | 1.47Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| N9 | C27 | sing | 1.37Å | 1.33Å | |
| N9 | H46 | sing | 0.97Å | 1.00Å | |
| C27 | N10 | sing | 1.33Å | 1.34Å | |
| C27 | N11 | doub | 1.33Å | 1.34Å | |
| N10 | H47 | sing | 0.97Å | 1.00Å | |
| N10 | H48 | sing | 0.97Å | 1.00Å | |
| N11 | H49 | sing | 0.97Å | 1.00Å | |
| N11 | H50 | sing | 0.97Å | 1.00Å | |
| C28 | O4 | doub | 1.21Å | 1.25Å | |
| C28 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H51 | sing | 0.97Å | 0.95Å | |
| C2 | N4 | sing | 1.35Å | 1.35Å | |
| C12 | N6 | sing | 1.35Å | 1.36Å | |
| C18 | N8 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 113.8° | 109.5° |
| C3 | C1 | H1 | 108.4° | 109.5° |
| C3 | C1 | H2 | 108.4° | 109.5° |
| C1 | C3 | C4 | 122.0° | 120.0° |
| C1 | C3 | C5 | 118.9° | 120.0° |
| C2 | C1 | H1 | 108.4° | 109.5° |
| C2 | C1 | H2 | 108.4° | 109.4° |
| C1 | C2 | O1 | 121.9° | 120.0° |
| C1 | C2 | N4 | 115.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| C9 | N1 | C10 | 125.1° | 120.0° |
| C9 | N1 | H3 | 117.5° | 120.0° |
| N1 | C9 | C7 | 108.4° | 109.5° |
| N1 | C9 | H11 | 109.8° | 109.5° |
| N1 | C9 | H12 | 109.8° | 109.4° |
| C10 | N1 | H3 | 117.4° | 120.0° |
| N1 | C10 | N2 | 119.7° | 120.0° |
| N1 | C10 | N3 | 120.4° | 120.0° |
| O1 | C2 | N4 | 122.6° | 120.0° |
| C10 | N2 | H4 | 120.0° | 120.0° |
| C10 | N2 | H5 | 120.0° | 120.0° |
| N2 | C10 | N3 | 119.9° | 120.0° |
| H4 | N2 | H5 | 120.0° | 120.0° |
| C4 | C3 | C5 | 119.2° | 120.0° |
| C3 | C4 | C6 | 120.6° | 120.0° |
| C3 | C4 | H7 | 119.7° | 120.0° |
| C3 | C5 | C8 | 120.4° | 119.9° |
| C3 | C5 | H8 | 119.8° | 120.0° |
| C10 | N3 | H6 | 112.0° | 120.0° |
| C6 | C4 | H7 | 119.7° | 120.1° |
| C4 | C6 | C7 | 119.9° | 120.0° |
| C4 | C6 | H9 | 120.0° | 120.0° |
| C8 | C5 | H8 | 119.8° | 120.0° |
| C5 | C8 | C7 | 120.2° | 120.0° |
| C5 | C8 | H10 | 119.9° | 119.9° |
| C7 | C6 | H9 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C6 | C7 | C9 | 120.5° | 120.0° |
| C8 | C7 | C9 | 119.9° | 120.0° |
| C7 | C8 | H10 | 119.9° | 120.0° |
| C7 | C9 | H11 | 109.7° | 109.5° |
| C7 | C9 | H12 | 109.7° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| C11 | N4 | H13 | 117.3° | 120.0° |
| N4 | C11 | C12 | 109.1° | 109.4° |
| N4 | C11 | C13 | 106.1° | 109.5° |
| N4 | C11 | H14 | 111.8° | 109.5° |
| C11 | N4 | C2 | 125.5° | 120.0° |
| H13 | N4 | C2 | 117.2° | 120.0° |
| C12 | C11 | C13 | 107.8° | 109.5° |
| C12 | C11 | H14 | 110.9° | 109.5° |
| C11 | C12 | O2 | 118.0° | 120.0° |
| C11 | C12 | N6 | 121.4° | 120.0° |
| C13 | C11 | H14 | 110.9° | 109.5° |
| C11 | C13 | C14 | 110.1° | 109.4° |
| C11 | C13 | H15 | 109.3° | 109.5° |
| C11 | C13 | H16 | 109.3° | 109.5° |
| O2 | C12 | N6 | 120.6° | 120.0° |
| C14 | C13 | H15 | 109.3° | 109.5° |
| C14 | C13 | H16 | 109.3° | 109.5° |
| C13 | C14 | C15 | 109.8° | 109.4° |
| C13 | C14 | H17 | 109.4° | 109.5° |
| C13 | C14 | H18 | 109.4° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| C15 | C14 | H17 | 109.4° | 109.5° |
| C15 | C14 | H18 | 109.4° | 109.5° |
| C14 | C15 | C16 | 109.5° | 109.4° |
| C14 | C15 | H19 | 109.4° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| C16 | C15 | H19 | 109.5° | 109.5° |
| C16 | C15 | H20 | 109.5° | 109.5° |
| C15 | C16 | N5 | 111.3° | 109.4° |
| C15 | C16 | H21 | 109.0° | 109.5° |
| C15 | C16 | H22 | 109.0° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| N5 | C16 | H21 | 109.0° | 109.5° |
| N5 | C16 | H22 | 109.0° | 109.5° |
| C16 | N5 | H23 | 109.5° | 111.0° |
| C16 | N5 | H24 | 109.4° | 111.0° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H23 | N5 | H24 | 109.5° | 111.0° |
| C17 | N6 | H25 | 113.2° | 120.0° |
| N6 | C17 | C18 | 111.3° | 109.5° |
| N6 | C17 | C19 | 116.6° | 109.5° |
| N6 | C17 | H26 | 105.3° | 109.5° |
| C17 | N6 | C12 | 133.6° | 120.0° |
| H25 | N6 | C12 | 113.2° | 120.0° |
| C18 | C17 | C19 | 112.7° | 109.4° |
| C18 | C17 | H26 | 104.9° | 109.5° |
| C17 | C18 | O3 | 121.5° | 120.0° |
| C17 | C18 | N8 | 113.0° | 120.1° |
| C19 | C17 | H26 | 104.8° | 109.4° |
| C17 | C19 | C20 | 109.0° | 109.5° |
| C17 | C19 | H27 | 109.6° | 109.4° |
| C17 | C19 | H28 | 109.6° | 109.5° |
| O3 | C18 | N8 | 125.5° | 120.0° |
| C20 | C19 | H27 | 109.6° | 109.5° |
| C20 | C19 | H28 | 109.6° | 109.5° |
| C19 | C20 | C21 | 109.7° | 109.5° |
| C19 | C20 | H29 | 109.4° | 109.4° |
| C19 | C20 | H30 | 109.4° | 109.4° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| C21 | C20 | H29 | 109.4° | 109.5° |
| C21 | C20 | H30 | 109.4° | 109.5° |
| C20 | C21 | C22 | 110.0° | 109.5° |
| C20 | C21 | H31 | 109.3° | 109.5° |
| C20 | C21 | H32 | 109.3° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.4° |
| C22 | C21 | H31 | 109.3° | 109.5° |
| C22 | C21 | H32 | 109.3° | 109.5° |
| C21 | C22 | N7 | 110.9° | 109.4° |
| C21 | C22 | H33 | 109.1° | 109.4° |
| C21 | C22 | H34 | 109.1° | 109.5° |
| H31 | C21 | H32 | 109.4° | 109.5° |
| N7 | C22 | H33 | 109.1° | 109.5° |
| N7 | C22 | H34 | 109.1° | 109.5° |
| C22 | N7 | H35 | 109.5° | 109.5° |
| C22 | N7 | H36 | 109.5° | 109.4° |
| C22 | N7 | H37 | 109.5° | 109.5° |
| H33 | C22 | H34 | 109.5° | 109.5° |
| H35 | N7 | H36 | 109.5° | 109.5° |
| H35 | N7 | H37 | 109.5° | 109.5° |
| H36 | N7 | H37 | 109.5° | 109.4° |
| C23 | N8 | H38 | 117.2° | 120.0° |
| N8 | C23 | C24 | 110.3° | 109.5° |
| N8 | C23 | C28 | 111.4° | 109.5° |
| N8 | C23 | H39 | 108.9° | 109.4° |
| C23 | N8 | C18 | 125.6° | 120.0° |
| H38 | N8 | C18 | 117.1° | 120.0° |
| C24 | C23 | C28 | 109.5° | 109.5° |
| C24 | C23 | H39 | 108.3° | 109.5° |
| C23 | C24 | C25 | 108.7° | 109.5° |
| C23 | C24 | H40 | 109.7° | 109.5° |
| C23 | C24 | H41 | 109.7° | 109.5° |
| C28 | C23 | H39 | 108.2° | 109.5° |
| C23 | C28 | O4 | 116.8° | 120.1° |
| C23 | C28 | O5 | 116.9° | 120.0° |
| C25 | C24 | H40 | 109.7° | 109.4° |
| C25 | C24 | H41 | 109.7° | 109.5° |
| C24 | C25 | C26 | 106.8° | 109.5° |
| C24 | C25 | H42 | 110.1° | 109.5° |
| C24 | C25 | H43 | 110.1° | 109.5° |
| H40 | C24 | H41 | 109.5° | 109.5° |
| C26 | C25 | H42 | 110.1° | 109.5° |
| C26 | C25 | H43 | 110.1° | 109.5° |
| C25 | C26 | N9 | 109.9° | 109.5° |
| C25 | C26 | H44 | 109.3° | 109.5° |
| C25 | C26 | H45 | 109.4° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.5° |
| N9 | C26 | H44 | 109.4° | 109.4° |
| N9 | C26 | H45 | 109.4° | 109.5° |
| C26 | N9 | C27 | 123.2° | 120.0° |
| C26 | N9 | H46 | 118.4° | 120.0° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| C27 | N9 | H46 | 118.4° | 120.0° |
| N9 | C27 | N10 | 120.4° | 120.0° |
| N9 | C27 | N11 | 119.3° | 120.0° |
| N10 | C27 | N11 | 120.3° | 120.0° |
| C27 | N10 | H47 | 120.0° | 120.0° |
| C27 | N10 | H48 | 120.0° | 120.0° |
| C27 | N11 | H49 | 120.0° | 120.0° |
| C27 | N11 | H50 | 120.0° | 119.9° |
| H47 | N10 | H48 | 120.0° | 120.0° |
| H49 | N11 | H50 | 120.0° | 120.1° |
| O4 | C28 | O5 | 126.3° | 119.9° |
| C28 | O5 | H51 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | H1 | 120.6° | 120.0° |
| C3 | C1 | C2 | H2 | 120.6° | 119.9° |
| C3 | C1 | H1 | H2 | 118.0° | 120.0° |
| C3 | C1 | C2 | O1 | 28.0° | 0.1° |
| C1 | C3 | C4 | C5 | 179.0° | 179.8° |
| C1 | C3 | C4 | C6 | 179.9° | 180.0° |
| C1 | C3 | C4 | H7 | 0.2° | 0.1° |
| C1 | C3 | C5 | C8 | 179.7° | 180.0° |
| C1 | C3 | C5 | H8 | 0.3° | 0.1° |
| C3 | C1 | C2 | N4 | 152.8° | 180.0° |
| C2 | C1 | H1 | H2 | 118.1° | 120.0° |
| C1 | C2 | O1 | N4 | 179.1° | 179.9° |
| C2 | C1 | C3 | C4 | 36.5° | 89.7° |
| C2 | C1 | C3 | C5 | 144.5° | 90.1° |
| C1 | C2 | N4 | C11 | 0.4° | 180.0° |
| C1 | C2 | N4 | H13 | 179.6° | 0.1° |
| H1 | C1 | C2 | O1 | 92.6° | 119.9° |
| H1 | C1 | C3 | C4 | 157.1° | 150.2° |
| H1 | C1 | C3 | C5 | 23.9° | 29.9° |
| H1 | C1 | C2 | N4 | 86.5° | 60.0° |
| H2 | C1 | C2 | O1 | 148.6° | 120.0° |
| H2 | C1 | C3 | C4 | 84.1° | 30.2° |
| H2 | C1 | C3 | C5 | 94.8° | 150.0° |
| H2 | C1 | C2 | N4 | 32.2° | 60.1° |
| C9 | N1 | C10 | H3 | 180.0° | 179.9° |
| C9 | N1 | C10 | N2 | 179.8° | 0.0° |
| C9 | N1 | C10 | N3 | 0.3° | 179.9° |
| N1 | C9 | C7 | C6 | 96.7° | 90.0° |
| N1 | C9 | C7 | C8 | 82.8° | 89.8° |
| N1 | C9 | C7 | H11 | 119.9° | 120.0° |
| N1 | C9 | C7 | H12 | 119.9° | 119.9° |
| N1 | C9 | H11 | H12 | 120.5° | 120.0° |
| N1 | C10 | N2 | N3 | 179.9° | 179.9° |
| N1 | C10 | N2 | H4 | 179.9° | 0.0° |
| N1 | C10 | N2 | H5 | 0.0° | 180.0° |
| N1 | C10 | N3 | H6 | 179.9° | 180.0° |
| C10 | N1 | C9 | C7 | 150.2° | 180.0° |
| C10 | N1 | C9 | H11 | 30.3° | 60.0° |
| C10 | N1 | C9 | H12 | 90.0° | 60.0° |
| H3 | N1 | C10 | N2 | 0.3° | 179.9° |
| H3 | N1 | C10 | N3 | 179.7° | 0.0° |
| H3 | N1 | C9 | C7 | 29.9° | 0.1° |
| H3 | N1 | C9 | H11 | 149.7° | 119.9° |
| H3 | N1 | C9 | H12 | 90.0° | 120.0° |
| O1 | C2 | N4 | C11 | 178.7° | 0.1° |
| O1 | C2 | N4 | H13 | 1.2° | 180.0° |
| C10 | N2 | H4 | H5 | 180.0° | 180.0° |
| N2 | C10 | N3 | H6 | 0.0° | 0.1° |
| H4 | N2 | C10 | N3 | 0.0° | 180.0° |
| H5 | N2 | C10 | N3 | 180.0° | 0.1° |
| C3 | C4 | C6 | H7 | 180.0° | 179.9° |
| C4 | C3 | C5 | C8 | 0.7° | 0.2° |
| C4 | C3 | C5 | H8 | 179.3° | 179.7° |
| C3 | C4 | C6 | C7 | 0.8° | 0.1° |
| C3 | C4 | C6 | H9 | 179.2° | 180.0° |
| C5 | C3 | C4 | C6 | 0.9° | 0.2° |
| C5 | C3 | C4 | H7 | 179.1° | 179.8° |
| C3 | C5 | C8 | H8 | 180.0° | 179.9° |
| C3 | C5 | C8 | C7 | 0.4° | 0.0° |
| C3 | C5 | C8 | H10 | 179.6° | 180.0° |
| C4 | C6 | C7 | H9 | 180.0° | 179.9° |
| C4 | C6 | C7 | C8 | 0.5° | 0.3° |
| C4 | C6 | C7 | C9 | 180.0° | 179.9° |
| H7 | C4 | C6 | C7 | 179.2° | 180.0° |
| H7 | C4 | C6 | H9 | 0.8° | 0.1° |
| C5 | C8 | C7 | C6 | 0.3° | 0.2° |
| C5 | C8 | C7 | H10 | 180.0° | 180.0° |
| C5 | C8 | C7 | C9 | 179.8° | 180.0° |
| H8 | C5 | C8 | C7 | 179.6° | 179.9° |
| H8 | C5 | C8 | H10 | 0.4° | 0.0° |
| C6 | C7 | C8 | C9 | 179.5° | 179.8° |
| C6 | C7 | C8 | H10 | 179.7° | 179.7° |
| C6 | C7 | C9 | H11 | 143.4° | 30.0° |
| C6 | C7 | C9 | H12 | 23.1° | 150.0° |
| H9 | C6 | C7 | C8 | 179.5° | 179.8° |
| H9 | C6 | C7 | C9 | 0.0° | 0.0° |
| C8 | C7 | C9 | H11 | 37.1° | 150.2° |
| C8 | C7 | C9 | H12 | 157.4° | 30.1° |
| C9 | C7 | C8 | H10 | 0.2° | 0.1° |
| C7 | C9 | H11 | H12 | 120.5° | 120.0° |
| C11 | N4 | H13 | C2 | 180.0° | 180.0° |
| N4 | C11 | C12 | C13 | 114.8° | 120.0° |
| N4 | C11 | C12 | H14 | 123.6° | 120.0° |
| N4 | C11 | C13 | H14 | 121.6° | 120.0° |
| N4 | C11 | C12 | O2 | 24.1° | 0.0° |
| N4 | C11 | C13 | C14 | 77.8° | 65.0° |
| N4 | C11 | C13 | H15 | 162.1° | 174.9° |
| N4 | C11 | C13 | H16 | 42.3° | 54.9° |
| N4 | C11 | C12 | N6 | 157.8° | 180.0° |
| H13 | N4 | C11 | C12 | 75.0° | 25.0° |
| H13 | N4 | C11 | C13 | 40.9° | 95.0° |
| H13 | N4 | C11 | H14 | 161.9° | 145.0° |
| C12 | C11 | C13 | H14 | 121.6° | 120.0° |
| C11 | C12 | O2 | N6 | 178.1° | 180.0° |
| C12 | C11 | C13 | C14 | 165.4° | 175.0° |
| C12 | C11 | C13 | H15 | 45.3° | 55.0° |
| C12 | C11 | C13 | H16 | 74.6° | 65.0° |
| C11 | C12 | N6 | C17 | 3.0° | 180.0° |
| C11 | C12 | N6 | H25 | 176.9° | 0.0° |
| C12 | C11 | N4 | C2 | 105.0° | 155.0° |
| C13 | C11 | C12 | O2 | 90.7° | 120.0° |
| C11 | C13 | C14 | H15 | 120.1° | 120.0° |
| C11 | C13 | C14 | H16 | 120.1° | 120.0° |
| C11 | C13 | H15 | H16 | 119.7° | 120.0° |
| C11 | C13 | C14 | C15 | 104.9° | 180.0° |
| C11 | C13 | C14 | H17 | 15.2° | 60.0° |
| C11 | C13 | C14 | H18 | 135.0° | 60.0° |
| C13 | C11 | N4 | C2 | 139.1° | 85.0° |
| C13 | C11 | C12 | N6 | 87.4° | 60.0° |
| H14 | C11 | C12 | O2 | 147.6° | 120.0° |
| H14 | C11 | C13 | C14 | 43.7° | 55.0° |
| H14 | C11 | C13 | H15 | 76.3° | 65.0° |
| H14 | C11 | C13 | H16 | 163.8° | 175.0° |
| H14 | C11 | N4 | C2 | 18.1° | 35.0° |
| H14 | C11 | C12 | N6 | 34.2° | 60.0° |
| O2 | C12 | N6 | C17 | 178.9° | 0.0° |
| O2 | C12 | N6 | H25 | 1.1° | 180.0° |
| C14 | C13 | H15 | H16 | 119.7° | 120.0° |
| C13 | C14 | C15 | H17 | 120.1° | 120.0° |
| C13 | C14 | C15 | H18 | 120.1° | 120.0° |
| C13 | C14 | H17 | H18 | 119.8° | 120.0° |
| C13 | C14 | C15 | C16 | 102.1° | 180.0° |
| C13 | C14 | C15 | H19 | 17.9° | 60.0° |
| C13 | C14 | C15 | H20 | 137.9° | 60.0° |
| H15 | C13 | C14 | C15 | 135.0° | 60.0° |
| H15 | C13 | C14 | H17 | 104.9° | 180.0° |
| H15 | C13 | C14 | H18 | 14.9° | 60.0° |
| H16 | C13 | C14 | C15 | 15.2° | 60.0° |
| H16 | C13 | C14 | H17 | 135.2° | 60.0° |
| H16 | C13 | C14 | H18 | 104.9° | 180.0° |
| C15 | C14 | H17 | H18 | 119.8° | 120.1° |
| C14 | C15 | C16 | H19 | 120.0° | 120.0° |
| C14 | C15 | C16 | H20 | 120.0° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 120.0° |
| C14 | C15 | C16 | N5 | 134.7° | 180.0° |
| C14 | C15 | C16 | H21 | 105.0° | 60.0° |
| C14 | C15 | C16 | H22 | 14.4° | 60.0° |
| H17 | C14 | C15 | C16 | 137.8° | 60.0° |
| H17 | C14 | C15 | H19 | 102.2° | 180.0° |
| H17 | C14 | C15 | H20 | 17.8° | 60.0° |
| H18 | C14 | C15 | C16 | 18.0° | 60.0° |
| H18 | C14 | C15 | H19 | 138.0° | 60.0° |
| H18 | C14 | C15 | H20 | 102.1° | 180.0° |
| C16 | C15 | H19 | H20 | 120.0° | 120.0° |
| C15 | C16 | N5 | H21 | 120.3° | 120.0° |
| C15 | C16 | N5 | H22 | 120.3° | 120.0° |
| C15 | C16 | H21 | H22 | 119.1° | 120.0° |
| C15 | C16 | N5 | H23 | 180.0° | 56.1° |
| C15 | C16 | N5 | H24 | 60.0° | 180.0° |
| H19 | C15 | C16 | N5 | 14.7° | 60.0° |
| H19 | C15 | C16 | H21 | 135.0° | 180.0° |
| H19 | C15 | C16 | H22 | 105.6° | 59.9° |
| H20 | C15 | C16 | N5 | 105.3° | 60.0° |
| H20 | C15 | C16 | H21 | 15.0° | 59.9° |
| H20 | C15 | C16 | H22 | 134.4° | 180.0° |
| N5 | C16 | H21 | H22 | 119.2° | 120.0° |
| C16 | N5 | H23 | H24 | 120.0° | 123.9° |
| H21 | C16 | N5 | H23 | 59.7° | 64.0° |
| H21 | C16 | N5 | H24 | 179.7° | 60.0° |
| H22 | C16 | N5 | H23 | 59.7° | 176.0° |
| H22 | C16 | N5 | H24 | 60.3° | 60.0° |
| C17 | N6 | H25 | C12 | 180.0° | 180.0° |
| N6 | C17 | C18 | C19 | 133.2° | 120.0° |
| N6 | C17 | C18 | H26 | 113.3° | 120.1° |
| N6 | C17 | C19 | H26 | 115.9° | 120.0° |
| N6 | C17 | C18 | O3 | 116.8° | 0.1° |
| N6 | C17 | C19 | C20 | 126.9° | 65.0° |
| N6 | C17 | C19 | H27 | 7.0° | 54.9° |
| N6 | C17 | C19 | H28 | 113.1° | 175.0° |
| N6 | C17 | C18 | N8 | 65.1° | 180.0° |
| H25 | N6 | C17 | C18 | 103.2° | 24.9° |
| H25 | N6 | C17 | C19 | 125.6° | 95.0° |
| H25 | N6 | C17 | H26 | 9.9° | 145.0° |
| C18 | C17 | C19 | H26 | 113.5° | 120.0° |
| C17 | C18 | O3 | N8 | 177.8° | 179.9° |
| C18 | C17 | C19 | C20 | 102.5° | 175.0° |
| C18 | C17 | C19 | H27 | 137.6° | 65.0° |
| C18 | C17 | C19 | H28 | 17.4° | 55.0° |
| C17 | C18 | N8 | C23 | 179.9° | 180.0° |
| C17 | C18 | N8 | H38 | 0.1° | 0.1° |
| C18 | C17 | N6 | C12 | 76.8° | 155.0° |
| C19 | C17 | C18 | O3 | 16.3° | 120.0° |
| C17 | C19 | C20 | H27 | 119.9° | 119.9° |
| C17 | C19 | C20 | H28 | 119.9° | 120.0° |
| C17 | C19 | H27 | H28 | 120.2° | 120.0° |
| C17 | C19 | C20 | C21 | 155.3° | 180.0° |
| C17 | C19 | C20 | H29 | 84.6° | 60.0° |
| C17 | C19 | C20 | H30 | 35.3° | 60.0° |
| C19 | C17 | N6 | C12 | 54.4° | 85.0° |
| C19 | C17 | C18 | N8 | 161.7° | 60.0° |
| H26 | C17 | C18 | O3 | 129.8° | 120.0° |
| H26 | C17 | C19 | C20 | 11.0° | 55.0° |
| H26 | C17 | C19 | H27 | 108.9° | 175.0° |
| H26 | C17 | C19 | H28 | 130.9° | 65.0° |
| H26 | C17 | N6 | C12 | 170.1° | 35.0° |
| H26 | C17 | C18 | N8 | 48.3° | 59.9° |
| O3 | C18 | N8 | C23 | 2.1° | 0.0° |
| O3 | C18 | N8 | H38 | 177.9° | 180.0° |
| C20 | C19 | H27 | H28 | 120.2° | 120.0° |
| C19 | C20 | C21 | H29 | 120.0° | 120.0° |
| C19 | C20 | C21 | H30 | 120.1° | 120.0° |
| C19 | C20 | H29 | H30 | 119.9° | 119.9° |
| C19 | C20 | C21 | C22 | 129.6° | 180.0° |
| C19 | C20 | C21 | H31 | 9.5° | 60.0° |
| C19 | C20 | C21 | H32 | 110.3° | 60.0° |
| H27 | C19 | C20 | C21 | 35.4° | 60.0° |
| H27 | C19 | C20 | H29 | 155.5° | 179.9° |
| H27 | C19 | C20 | H30 | 84.6° | 60.0° |
| H28 | C19 | C20 | C21 | 84.7° | 60.0° |
| H28 | C19 | C20 | H29 | 35.3° | 60.0° |
| H28 | C19 | C20 | H30 | 155.2° | 180.0° |
| C21 | C20 | H29 | H30 | 119.9° | 120.0° |
| C20 | C21 | C22 | H31 | 120.1° | 120.0° |
| C20 | C21 | C22 | H32 | 120.1° | 120.0° |
| C20 | C21 | H31 | H32 | 119.7° | 120.0° |
| C20 | C21 | C22 | N7 | 75.8° | 180.0° |
| C20 | C21 | C22 | H33 | 164.0° | 60.0° |
| C20 | C21 | C22 | H34 | 44.5° | 60.0° |
| H29 | C20 | C21 | C22 | 110.3° | 60.0° |
| H29 | C20 | C21 | H31 | 129.5° | 180.0° |
| H29 | C20 | C21 | H32 | 9.7° | 60.0° |
| H30 | C20 | C21 | C22 | 9.5° | 60.0° |
| H30 | C20 | C21 | H31 | 110.6° | 60.0° |
| H30 | C20 | C21 | H32 | 129.6° | 180.0° |
| C22 | C21 | H31 | H32 | 119.7° | 120.0° |
| C21 | C22 | N7 | H33 | 120.2° | 119.9° |
| C21 | C22 | N7 | H34 | 120.2° | 120.0° |
| C21 | C22 | H33 | H34 | 119.4° | 120.0° |
| C21 | C22 | N7 | H35 | 180.0° | 60.0° |
| C21 | C22 | N7 | H36 | 60.0° | 179.9° |
| C21 | C22 | N7 | H37 | 60.0° | 60.1° |
| H31 | C21 | C22 | N7 | 44.3° | 60.0° |
| H31 | C21 | C22 | H33 | 75.9° | 180.0° |
| H31 | C21 | C22 | H34 | 164.5° | 60.0° |
| H32 | C21 | C22 | N7 | 164.1° | 60.0° |
| H32 | C21 | C22 | H33 | 43.9° | 60.0° |
| H32 | C21 | C22 | H34 | 75.6° | 180.0° |
| N7 | C22 | H33 | H34 | 119.4° | 120.1° |
| C22 | N7 | H35 | H36 | 120.0° | 120.0° |
| C22 | N7 | H35 | H37 | 120.0° | 120.1° |
| C22 | N7 | H36 | H37 | 120.0° | 119.9° |
| H33 | C22 | N7 | H35 | 59.8° | 59.9° |
| H33 | C22 | N7 | H36 | 179.8° | 60.1° |
| H33 | C22 | N7 | H37 | 60.2° | 180.0° |
| H34 | C22 | N7 | H35 | 59.8° | 180.0° |
| H34 | C22 | N7 | H36 | 60.2° | 60.0° |
| H34 | C22 | N7 | H37 | 179.8° | 59.9° |
| H35 | N7 | H36 | H37 | 120.0° | 120.0° |
| C23 | N8 | H38 | C18 | 180.0° | 179.9° |
| N8 | C23 | C24 | C28 | 123.0° | 120.0° |
| N8 | C23 | C24 | H39 | 119.1° | 120.0° |
| N8 | C23 | C28 | H39 | 119.8° | 120.0° |
| N8 | C23 | C24 | C25 | 74.4° | 65.0° |
| N8 | C23 | C24 | H40 | 165.7° | 175.1° |
| N8 | C23 | C24 | H41 | 45.5° | 55.0° |
| N8 | C23 | C28 | O4 | 110.8° | 0.0° |
| N8 | C23 | C28 | O5 | 70.6° | 180.0° |
| H38 | N8 | C23 | C24 | 120.2° | 25.0° |
| H38 | N8 | C23 | C28 | 117.9° | 95.0° |
| H38 | N8 | C23 | H39 | 1.4° | 144.9° |
| C24 | C23 | C28 | H39 | 117.9° | 120.0° |
| C23 | C24 | C25 | H40 | 119.9° | 120.0° |
| C23 | C24 | C25 | H41 | 119.9° | 120.0° |
| C23 | C24 | H40 | H41 | 120.4° | 120.0° |
| C23 | C24 | C25 | C26 | 103.9° | 180.0° |
| C23 | C24 | C25 | H42 | 136.5° | 60.0° |
| C23 | C24 | C25 | H43 | 15.7° | 60.0° |
| C24 | C23 | C28 | O4 | 11.5° | 120.0° |
| C24 | C23 | C28 | O5 | 167.1° | 60.0° |
| C24 | C23 | N8 | C18 | 59.8° | 155.0° |
| C28 | C23 | C24 | C25 | 162.6° | 175.0° |
| C28 | C23 | C24 | H40 | 42.7° | 55.1° |
| C28 | C23 | C24 | H41 | 77.5° | 65.0° |
| C23 | C28 | O4 | O5 | 178.5° | 180.0° |
| C23 | C28 | O5 | H51 | 178.5° | 180.0° |
| C28 | C23 | N8 | C18 | 62.1° | 85.0° |
| H39 | C23 | C24 | C25 | 44.8° | 55.0° |
| H39 | C23 | C24 | H40 | 75.1° | 65.0° |
| H39 | C23 | C24 | H41 | 164.6° | 174.9° |
| H39 | C23 | C28 | O4 | 129.4° | 120.0° |
| H39 | C23 | C28 | O5 | 49.2° | 60.0° |
| H39 | C23 | N8 | C18 | 178.6° | 35.0° |
| C25 | C24 | H40 | H41 | 120.4° | 120.0° |
| C24 | C25 | C26 | H42 | 119.6° | 120.0° |
| C24 | C25 | C26 | H43 | 119.6° | 120.0° |
| C24 | C25 | H42 | H43 | 121.2° | 120.0° |
| C24 | C25 | C26 | N9 | 151.8° | 180.0° |
| C24 | C25 | C26 | H44 | 31.8° | 60.1° |
| C24 | C25 | C26 | H45 | 88.1° | 60.0° |
| H40 | C24 | C25 | C26 | 16.0° | 60.0° |
| H40 | C24 | C25 | H42 | 103.6° | 180.0° |
| H40 | C24 | C25 | H43 | 135.6° | 60.0° |
| H41 | C24 | C25 | C26 | 136.2° | 60.0° |
| H41 | C24 | C25 | H42 | 16.7° | 60.0° |
| H41 | C24 | C25 | H43 | 104.2° | NaN° |
| C26 | C25 | H42 | H43 | 121.2° | 120.0° |
| C25 | C26 | N9 | H44 | 120.0° | 120.0° |
| C25 | C26 | N9 | H45 | 120.1° | 120.0° |
| C25 | C26 | H44 | H45 | 119.8° | 120.0° |
| C25 | C26 | N9 | C27 | 120.0° | 180.0° |
| C25 | C26 | N9 | H46 | 60.0° | 0.0° |
| H42 | C25 | C26 | N9 | 88.6° | 60.0° |
| H42 | C25 | C26 | H44 | 151.4° | 180.0° |
| H42 | C25 | C26 | H45 | 31.5° | 60.0° |
| H43 | C25 | C26 | N9 | 32.2° | 60.0° |
| H43 | C25 | C26 | H44 | 87.8° | 59.9° |
| H43 | C25 | C26 | H45 | 152.3° | 179.9° |
| N9 | C26 | H44 | H45 | 119.8° | 120.0° |
| C26 | N9 | C27 | H46 | 180.0° | 180.0° |
| C26 | N9 | C27 | N10 | 0.5° | 0.0° |
| C26 | N9 | C27 | N11 | 179.1° | 180.0° |
| H44 | C26 | N9 | C27 | 120.0° | 60.0° |
| H44 | C26 | N9 | H46 | 60.0° | 119.9° |
| H45 | C26 | N9 | C27 | 0.1° | 60.0° |
| H45 | C26 | N9 | H46 | 179.9° | 120.1° |
| N9 | C27 | N10 | N11 | 178.6° | 180.0° |
| N9 | C27 | N10 | H47 | 178.6° | 0.0° |
| N9 | C27 | N10 | H48 | 1.4° | 180.0° |
| N9 | C27 | N11 | H49 | 178.6° | 0.0° |
| N9 | C27 | N11 | H50 | 1.4° | 180.0° |
| H46 | N9 | C27 | N10 | 179.5° | 180.0° |
| H46 | N9 | C27 | N11 | 0.9° | 0.0° |
| C27 | N10 | H47 | H48 | 180.0° | 180.0° |
| N10 | C27 | N11 | H49 | 0.0° | 180.0° |
| N10 | C27 | N11 | H50 | 180.0° | 0.1° |
| N11 | C27 | N10 | H47 | 0.0° | 180.0° |
| N11 | C27 | N10 | H48 | 180.0° | 0.0° |
| C27 | N11 | H49 | H50 | 180.0° | 179.9° |
| O4 | C28 | O5 | H51 | 0.0° | 0.0° |
