PRD_000347
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | O2 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | O3 | doub | 1.21Å | 1.25Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| C20 | O5 | sing | 1.36Å | 1.39Å | |
| O5 | H26 | sing | 0.97Å | 0.95Å | |
| N4 | C21 | sing | 1.46Å | 1.45Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C26 | sing | 1.51Å | 1.51Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | O6 | doub | 1.21Å | 1.22Å | |
| N5 | C27 | sing | 1.46Å | 1.45Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | O7 | doub | 1.21Å | 1.24Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.54Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | O8 | doub | 1.21Å | 1.23Å | |
| C31 | N6 | sing | 1.35Å | 1.33Å | |
| N6 | H44 | sing | 0.97Å | 1.00Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| O9 | P1 | doub | 1.48Å | 1.75Å | |
| P1 | O10 | sing | 1.61Å | 1.73Å | |
| P1 | C32 | sing | 1.82Å | 1.83Å | |
| P1 | O11 | sing | 1.61Å | 38.93Å | |
| O10 | H46 | sing | 0.97Å | 0.95Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | N7 | sing | 1.47Å | 1.45Å | |
| C32 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| C33 | H50 | sing | 1.09Å | 1.10Å | |
| N7 | H51 | sing | 0.97Å | 1.00Å | |
| O11 | H52 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | N4 | sing | 1.35Å | 1.33Å | |
| C26 | N5 | sing | 1.35Å | 1.32Å | |
| C28 | N7 | sing | 1.35Å | 1.51Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H1 | 119.3° | 119.9° |
| O1 | C1 | N1 | 121.3° | 120.0° |
| H1 | C1 | N1 | 119.3° | 120.0° |
| C2 | N1 | C6 | 111.2° | 108.7° |
| N1 | C2 | C3 | 111.9° | 109.9° |
| N1 | C2 | C4 | 103.2° | 107.3° |
| N1 | C2 | H2 | 110.9° | 109.8° |
| C2 | N1 | C1 | 122.2° | 125.7° |
| N1 | C6 | C5 | 102.7° | 104.7° |
| N1 | C6 | H7 | 111.1° | 110.4° |
| N1 | C6 | H8 | 111.2° | 110.4° |
| C6 | N1 | C1 | 126.2° | 125.6° |
| C3 | C2 | C4 | 111.0° | 109.9° |
| C3 | C2 | H2 | 109.9° | 109.9° |
| C2 | C3 | O2 | 119.7° | 120.0° |
| C2 | C3 | N2 | 117.0° | 120.0° |
| C4 | C2 | H2 | 109.8° | 110.1° |
| C2 | C4 | C5 | 106.0° | 102.9° |
| C2 | C4 | H3 | 110.4° | 110.7° |
| C2 | C4 | H4 | 110.3° | 110.7° |
| O2 | C3 | N2 | 123.2° | 120.0° |
| C5 | C4 | H3 | 110.3° | 110.8° |
| C5 | C4 | H4 | 110.4° | 110.7° |
| C4 | C5 | C6 | 107.7° | 101.5° |
| C4 | C5 | H5 | 109.9° | 111.0° |
| C4 | C5 | H6 | 109.9° | 111.0° |
| H3 | C4 | H4 | 109.5° | 110.8° |
| C6 | C5 | H5 | 109.9° | 111.2° |
| C6 | C5 | H6 | 109.9° | 110.9° |
| C5 | C6 | H7 | 111.2° | 110.5° |
| C5 | C6 | H8 | 111.1° | 110.4° |
| H5 | C5 | H6 | 109.5° | 110.9° |
| H7 | C6 | H8 | 109.5° | 110.4° |
| C7 | N2 | H9 | 119.2° | 120.0° |
| N2 | C7 | C8 | 110.1° | 109.5° |
| N2 | C7 | C9 | 111.9° | 109.4° |
| N2 | C7 | H10 | 109.4° | 109.5° |
| C7 | N2 | C3 | 121.6° | 120.0° |
| H9 | N2 | C3 | 119.2° | 120.0° |
| C8 | C7 | C9 | 108.3° | 109.5° |
| C8 | C7 | H10 | 108.5° | 109.5° |
| C7 | C8 | O3 | 120.4° | 120.0° |
| C7 | C8 | N3 | 116.0° | 120.0° |
| C9 | C7 | H10 | 108.5° | 109.5° |
| C7 | C9 | C10 | 110.5° | 109.5° |
| C7 | C9 | C11 | 111.2° | 109.5° |
| C7 | C9 | H11 | 107.9° | 109.4° |
| O3 | C8 | N3 | 123.6° | 120.0° |
| C10 | C9 | C11 | 111.1° | 109.5° |
| C10 | C9 | H11 | 108.1° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C11 | C9 | H11 | 107.9° | 109.4° |
| C9 | C11 | H15 | 109.5° | 109.5° |
| C9 | C11 | H16 | 109.5° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| C12 | N3 | H18 | 118.6° | 120.0° |
| N3 | C12 | C13 | 109.5° | 109.5° |
| N3 | C12 | C14 | 111.7° | 109.4° |
| N3 | C12 | H19 | 108.6° | 109.4° |
| C12 | N3 | C8 | 122.8° | 120.0° |
| H18 | N3 | C8 | 118.7° | 120.0° |
| C13 | C12 | C14 | 111.4° | 109.5° |
| C13 | C12 | H19 | 107.9° | 109.5° |
| C12 | C13 | O4 | 120.8° | 120.0° |
| C12 | C13 | N4 | 115.9° | 120.0° |
| C14 | C12 | H19 | 107.6° | 109.5° |
| C12 | C14 | C15 | 112.4° | 109.5° |
| C12 | C14 | H20 | 108.7° | 109.5° |
| C12 | C14 | H21 | 108.8° | 109.5° |
| O4 | C13 | N4 | 123.3° | 120.0° |
| C15 | C14 | H20 | 108.8° | 109.5° |
| C15 | C14 | H21 | 108.7° | 109.4° |
| C14 | C15 | C16 | 121.4° | 119.9° |
| C14 | C15 | C17 | 121.1° | 120.0° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| C16 | C15 | C17 | 117.5° | 120.1° |
| C15 | C16 | C18 | 121.0° | 120.1° |
| C15 | C16 | H22 | 119.5° | 120.0° |
| C15 | C17 | C19 | 121.7° | 120.1° |
| C15 | C17 | H23 | 119.2° | 119.9° |
| C18 | C16 | H22 | 119.5° | 119.9° |
| C16 | C18 | C20 | 119.5° | 119.9° |
| C16 | C18 | H24 | 120.3° | 120.1° |
| C19 | C17 | H23 | 119.1° | 120.0° |
| C17 | C19 | C20 | 120.9° | 119.9° |
| C17 | C19 | H25 | 119.6° | 120.1° |
| C20 | C18 | H24 | 120.3° | 120.0° |
| C18 | C20 | C19 | 119.4° | 119.9° |
| C18 | C20 | O5 | 122.4° | 120.1° |
| C20 | C19 | H25 | 119.6° | 120.0° |
| C19 | C20 | O5 | 118.1° | 120.0° |
| C20 | O5 | H26 | 109.5° | 114.0° |
| C21 | N4 | H27 | 118.7° | 120.0° |
| N4 | C21 | C22 | 113.4° | 109.5° |
| N4 | C21 | C26 | 104.9° | 109.5° |
| N4 | C21 | H28 | 108.5° | 109.5° |
| C21 | N4 | C13 | 122.7° | 120.1° |
| H27 | N4 | C13 | 118.7° | 119.9° |
| C22 | C21 | C26 | 114.5° | 109.5° |
| C22 | C21 | H28 | 107.5° | 109.5° |
| C21 | C22 | C23 | 109.7° | 109.5° |
| C21 | C22 | C24 | 109.9° | 109.5° |
| C21 | C22 | C25 | 110.4° | 109.5° |
| C26 | C21 | H28 | 107.8° | 109.4° |
| C21 | C26 | O6 | 120.6° | 120.0° |
| C21 | C26 | N5 | 116.3° | 120.0° |
| C23 | C22 | C24 | 109.9° | 109.4° |
| C23 | C22 | C25 | 108.8° | 109.5° |
| C22 | C23 | H29 | 109.5° | 109.5° |
| C22 | C23 | H30 | 109.5° | 109.5° |
| C22 | C23 | H31 | 109.4° | 109.5° |
| C24 | C22 | C25 | 108.0° | 109.5° |
| C22 | C24 | H32 | 109.5° | 109.5° |
| C22 | C24 | H33 | 109.5° | 109.5° |
| C22 | C24 | H34 | 109.5° | 109.5° |
| C22 | C25 | H35 | 109.5° | 109.4° |
| C22 | C25 | H36 | 109.5° | 109.5° |
| C22 | C25 | H37 | 109.5° | 109.4° |
| H29 | C23 | H30 | 109.4° | 109.5° |
| H29 | C23 | H31 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.4° |
| H32 | C24 | H33 | 109.5° | 109.4° |
| H32 | C24 | H34 | 109.5° | 109.5° |
| H33 | C24 | H34 | 109.4° | 109.4° |
| H35 | C25 | H36 | 109.5° | 109.5° |
| H35 | C25 | H37 | 109.5° | 109.4° |
| H36 | C25 | H37 | 109.5° | 109.5° |
| O6 | C26 | N5 | 123.0° | 120.0° |
| C27 | N5 | H38 | 118.9° | 120.0° |
| N5 | C27 | C28 | 108.6° | 109.5° |
| N5 | C27 | C29 | 110.6° | 109.5° |
| N5 | C27 | H39 | 109.7° | 109.5° |
| C27 | N5 | C26 | 122.2° | 120.0° |
| H38 | N5 | C26 | 118.9° | 120.0° |
| C28 | C27 | C29 | 110.5° | 109.5° |
| C28 | C27 | H39 | 108.8° | 109.5° |
| C27 | C28 | O7 | 122.0° | 120.0° |
| C27 | C28 | N7 | 116.9° | 120.0° |
| C29 | C27 | H39 | 108.6° | 109.4° |
| C27 | C29 | C30 | 114.3° | 109.5° |
| C27 | C29 | H40 | 108.2° | 109.5° |
| C27 | C29 | H41 | 108.3° | 109.5° |
| O7 | C28 | N7 | 119.5° | 120.0° |
| C30 | C29 | H40 | 108.3° | 109.4° |
| C30 | C29 | H41 | 108.2° | 109.5° |
| C29 | C30 | C31 | 113.0° | 109.5° |
| C29 | C30 | H42 | 108.6° | 109.4° |
| C29 | C30 | H43 | 108.6° | 109.5° |
| H40 | C29 | H41 | 109.5° | 109.4° |
| C31 | C30 | H42 | 108.6° | 109.5° |
| C31 | C30 | H43 | 108.6° | 109.5° |
| C30 | C31 | O8 | 121.0° | 120.0° |
| C30 | C31 | N6 | 116.6° | 120.0° |
| H42 | C30 | H43 | 109.4° | 109.5° |
| O8 | C31 | N6 | 122.5° | 120.0° |
| C31 | N6 | H44 | 120.0° | 120.0° |
| C31 | N6 | H45 | 120.0° | 120.0° |
| H44 | N6 | H45 | 120.0° | 120.0° |
| O9 | P1 | O10 | 124.4° | 109.4° |
| O9 | P1 | C32 | 114.7° | 109.5° |
| O9 | P1 | O11 | 97.2° | 109.5° |
| O10 | P1 | C32 | 116.9° | 109.5° |
| O10 | P1 | O11 | 59.8° | 109.5° |
| P1 | O10 | H46 | 109.5° | 114.0° |
| C32 | P1 | O11 | 133.5° | 109.5° |
| P1 | C32 | C33 | 112.4° | 109.5° |
| P1 | C32 | N7 | 110.6° | 109.5° |
| P1 | C32 | H47 | 105.2° | 109.4° |
| P1 | O11 | H52 | 90.0° | 114.0° |
| C33 | C32 | N7 | 110.7° | 109.4° |
| C33 | C32 | H47 | 108.4° | 109.5° |
| C32 | C33 | H48 | 109.5° | 109.5° |
| C32 | C33 | H49 | 109.4° | 109.5° |
| C32 | C33 | H50 | 109.4° | 109.5° |
| N7 | C32 | H47 | 109.4° | 109.5° |
| C32 | N7 | H51 | 119.6° | 120.0° |
| C32 | N7 | C28 | 120.9° | 120.0° |
| H48 | C33 | H49 | 109.5° | 109.4° |
| H48 | C33 | H50 | 109.5° | 109.5° |
| H49 | C33 | H50 | 109.5° | 109.4° |
| H51 | N7 | C28 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H1 | N1 | 180.0° | 179.7° |
| O1 | C1 | N1 | C2 | 107.9° | 180.0° |
| O1 | C1 | N1 | C6 | 79.7° | 0.3° |
| H1 | C1 | N1 | C2 | 72.1° | 0.3° |
| H1 | C1 | N1 | C6 | 100.3° | 180.0° |
| C2 | N1 | C6 | C1 | 173.1° | 179.7° |
| N1 | C2 | C3 | C4 | 114.7° | 117.8° |
| N1 | C2 | C3 | H2 | 123.7° | 120.9° |
| N1 | C2 | C4 | H2 | 118.2° | 119.5° |
| N1 | C2 | C3 | O2 | 10.1° | 18.6° |
| N1 | C2 | C4 | C5 | 15.8° | 22.2° |
| N1 | C2 | C4 | H3 | 135.2° | 140.6° |
| N1 | C2 | C4 | H4 | 103.6° | 96.2° |
| C2 | N1 | C6 | C5 | 31.1° | 24.4° |
| C2 | N1 | C6 | H7 | 150.0° | 94.5° |
| C2 | N1 | C6 | H8 | 87.8° | 143.2° |
| N1 | C2 | C3 | N2 | 169.9° | 161.4° |
| C6 | N1 | C2 | C3 | 89.5° | 120.7° |
| C6 | N1 | C2 | C4 | 29.8° | 1.3° |
| C6 | N1 | C2 | H2 | 147.3° | 118.3° |
| N1 | C6 | C5 | C4 | 19.0° | 37.3° |
| N1 | C6 | C5 | H7 | 118.9° | 118.8° |
| N1 | C6 | C5 | H8 | 118.9° | 118.8° |
| N1 | C6 | C5 | H5 | 138.8° | 80.8° |
| N1 | C6 | C5 | H6 | 100.7° | 155.3° |
| N1 | C6 | H7 | H8 | 123.2° | 122.3° |
| C3 | C2 | C4 | H2 | 121.7° | 121.1° |
| C2 | C3 | O2 | N2 | 179.9° | 180.0° |
| C3 | C2 | C4 | C5 | 104.2° | 97.2° |
| C3 | C2 | C4 | H3 | 15.2° | 21.2° |
| C3 | C2 | C4 | H4 | 136.3° | 144.4° |
| C2 | C3 | N2 | C7 | 179.4° | 180.0° |
| C2 | C3 | N2 | H9 | 0.6° | 0.0° |
| C3 | C2 | N1 | C1 | 97.0° | 59.6° |
| C4 | C2 | C3 | O2 | 104.5° | 99.3° |
| C2 | C4 | C5 | H3 | 119.5° | 118.3° |
| C2 | C4 | C5 | H4 | 119.4° | 118.3° |
| C2 | C4 | H3 | H4 | 121.6° | 123.2° |
| C2 | C4 | C5 | C6 | 2.1° | 35.6° |
| C2 | C4 | C5 | H5 | 121.8° | 82.6° |
| C2 | C4 | C5 | H6 | 117.6° | 153.6° |
| C4 | C2 | N1 | C1 | 143.6° | 179.0° |
| C4 | C2 | C3 | N2 | 75.4° | 80.8° |
| H2 | C2 | C3 | O2 | 133.8° | 139.5° |
| H2 | C2 | C4 | C5 | 134.0° | 141.7° |
| H2 | C2 | C4 | H3 | 106.5° | 100.0° |
| H2 | C2 | C4 | H4 | 14.6° | 23.3° |
| H2 | C2 | N1 | C1 | 26.1° | 61.4° |
| H2 | C2 | C3 | N2 | 46.3° | 40.5° |
| O2 | C3 | N2 | C7 | 0.6° | 0.1° |
| O2 | C3 | N2 | H9 | 179.5° | 180.0° |
| C5 | C4 | H3 | H4 | 121.6° | 123.3° |
| C4 | C5 | C6 | H5 | 119.7° | 118.1° |
| C4 | C5 | C6 | H6 | 119.7° | 118.0° |
| C4 | C5 | H5 | H6 | 120.8° | 123.9° |
| C4 | C5 | C6 | H7 | 137.9° | 81.5° |
| C4 | C5 | C6 | H8 | 99.9° | 156.1° |
| H3 | C4 | C5 | C6 | 117.4° | 154.0° |
| H3 | C4 | C5 | H5 | 2.4° | 35.8° |
| H3 | C4 | C5 | H6 | 122.9° | 88.1° |
| H4 | C4 | C5 | C6 | 121.5° | 82.7° |
| H4 | C4 | C5 | H5 | 118.7° | 159.1° |
| H4 | C4 | C5 | H6 | 1.8° | 35.2° |
| C6 | C5 | H5 | H6 | 120.8° | 123.9° |
| C5 | C6 | H7 | H8 | 123.2° | 122.4° |
| C5 | C6 | N1 | C1 | 142.0° | 155.8° |
| H5 | C5 | C6 | H7 | 102.3° | 160.4° |
| H5 | C5 | C6 | H8 | 19.9° | 38.0° |
| H6 | C5 | C6 | H7 | 18.2° | 36.5° |
| H6 | C5 | C6 | H8 | 140.4° | 85.9° |
| H7 | C6 | N1 | C1 | 23.1° | 85.2° |
| H8 | C6 | N1 | C1 | 99.1° | 37.1° |
| C7 | N2 | H9 | C3 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 122.7° | 120.0° |
| N2 | C7 | C8 | H10 | 119.7° | 120.0° |
| N2 | C7 | C9 | H10 | 120.8° | 120.0° |
| N2 | C7 | C8 | O3 | 49.2° | 14.8° |
| N2 | C7 | C9 | C10 | 173.0° | 66.2° |
| N2 | C7 | C9 | C11 | 49.1° | 53.9° |
| N2 | C7 | C9 | H11 | 69.0° | 173.8° |
| N2 | C7 | C8 | N3 | 131.4° | 165.3° |
| H9 | N2 | C7 | C8 | 91.6° | 25.0° |
| H9 | N2 | C7 | C9 | 29.0° | 95.0° |
| H9 | N2 | C7 | H10 | 149.2° | 145.0° |
| C8 | C7 | C9 | H10 | 117.6° | 120.0° |
| C7 | C8 | O3 | N3 | 179.4° | 180.0° |
| C8 | C7 | C9 | C10 | 65.4° | 173.8° |
| C8 | C7 | C9 | C11 | 170.7° | 66.1° |
| C8 | C7 | C9 | H11 | 52.6° | 53.8° |
| C7 | C8 | N3 | C12 | 176.5° | 174.5° |
| C7 | C8 | N3 | H18 | 3.4° | 5.6° |
| C8 | C7 | N2 | C3 | 88.4° | 155.0° |
| C9 | C7 | C8 | O3 | 73.5° | 105.2° |
| C7 | C9 | C10 | C11 | 124.0° | 120.0° |
| C7 | C9 | C10 | H11 | 117.8° | 120.0° |
| C7 | C9 | C11 | H11 | 118.1° | 119.9° |
| C7 | C9 | C10 | H12 | 180.0° | 63.6° |
| C7 | C9 | C10 | H13 | 60.0° | 176.4° |
| C7 | C9 | C10 | H14 | 60.0° | 56.4° |
| C7 | C9 | C11 | H15 | 180.0° | 60.0° |
| C7 | C9 | C11 | H16 | 60.0° | 180.0° |
| C7 | C9 | C11 | H17 | 60.0° | 60.0° |
| C9 | C7 | N2 | C3 | 151.1° | 85.1° |
| C9 | C7 | C8 | N3 | 105.9° | 74.8° |
| H10 | C7 | C8 | O3 | 168.9° | 134.8° |
| H10 | C7 | C9 | C10 | 52.2° | 53.9° |
| H10 | C7 | C9 | C11 | 71.7° | 173.9° |
| H10 | C7 | C9 | H11 | 170.1° | 66.1° |
| H10 | C7 | N2 | C3 | 30.8° | 35.0° |
| H10 | C7 | C8 | N3 | 11.6° | 45.2° |
| O3 | C8 | N3 | C12 | 2.9° | 5.5° |
| O3 | C8 | N3 | H18 | 177.1° | 174.4° |
| C10 | C9 | C11 | H11 | 118.3° | 120.0° |
| C9 | C10 | H12 | H13 | 120.0° | 120.0° |
| C9 | C10 | H12 | H14 | 120.0° | 120.0° |
| C9 | C10 | H13 | H14 | 120.0° | 120.0° |
| C10 | C9 | C11 | H15 | 56.4° | 180.0° |
| C10 | C9 | C11 | H16 | 63.6° | 60.0° |
| C10 | C9 | C11 | H17 | 176.5° | 60.0° |
| C11 | C9 | C10 | H12 | 56.0° | 56.4° |
| C11 | C9 | C10 | H13 | 176.0° | 63.6° |
| C11 | C9 | C10 | H14 | 64.0° | 176.4° |
| C9 | C11 | H15 | H16 | 120.0° | 120.1° |
| C9 | C11 | H15 | H17 | 120.0° | 119.9° |
| C9 | C11 | H16 | H17 | 120.0° | 119.9° |
| H11 | C9 | C10 | H12 | 62.2° | 176.4° |
| H11 | C9 | C10 | H13 | 57.8° | 56.4° |
| H11 | C9 | C10 | H14 | 177.8° | 63.6° |
| H11 | C9 | C11 | H15 | 61.9° | 60.0° |
| H11 | C9 | C11 | H16 | 178.1° | 60.1° |
| H11 | C9 | C11 | H17 | 58.1° | 180.0° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| C12 | N3 | H18 | C8 | 180.0° | 179.9° |
| N3 | C12 | C13 | C14 | 124.0° | 120.0° |
| N3 | C12 | C13 | H19 | 118.1° | 120.0° |
| N3 | C12 | C14 | H19 | 119.1° | 120.0° |
| N3 | C12 | C13 | O4 | 29.5° | 0.0° |
| N3 | C12 | C14 | C15 | 72.1° | 65.0° |
| N3 | C12 | C14 | H20 | 48.3° | 55.0° |
| N3 | C12 | C14 | H21 | 167.5° | 175.0° |
| N3 | C12 | C13 | N4 | 150.0° | 180.0° |
| H18 | N3 | C12 | C13 | 72.4° | 24.9° |
| H18 | N3 | C12 | C14 | 51.5° | 95.0° |
| H18 | N3 | C12 | H19 | 170.0° | 144.9° |
| C13 | C12 | C14 | H19 | 118.1° | 120.0° |
| C12 | C13 | O4 | N4 | 179.5° | 180.0° |
| C13 | C12 | C14 | C15 | 165.1° | 175.0° |
| C13 | C12 | C14 | H20 | 74.5° | 65.0° |
| C13 | C12 | C14 | H21 | 44.6° | 55.0° |
| C12 | C13 | N4 | C21 | 179.2° | 180.0° |
| C12 | C13 | N4 | H27 | 0.8° | 0.0° |
| C13 | C12 | N3 | C8 | 107.6° | 155.0° |
| C14 | C12 | C13 | O4 | 94.5° | 120.0° |
| C12 | C14 | C15 | H20 | 120.4° | 120.1° |
| C12 | C14 | C15 | H21 | 120.4° | 120.0° |
| C12 | C14 | H20 | H21 | 118.7° | 120.0° |
| C12 | C14 | C15 | C16 | 83.8° | 90.0° |
| C12 | C14 | C15 | C17 | 93.0° | 90.3° |
| C14 | C12 | C13 | N4 | 85.9° | 60.0° |
| C14 | C12 | N3 | C8 | 128.6° | 85.0° |
| H19 | C12 | C13 | O4 | 147.6° | 119.9° |
| H19 | C12 | C14 | C15 | 47.0° | 55.0° |
| H19 | C12 | C14 | H20 | 167.4° | 175.0° |
| H19 | C12 | C14 | H21 | 73.4° | 65.0° |
| H19 | C12 | C13 | N4 | 32.0° | 60.0° |
| H19 | C12 | N3 | C8 | 10.1° | 35.0° |
| O4 | C13 | N4 | C21 | 1.3° | 0.0° |
| O4 | C13 | N4 | H27 | 178.7° | 179.9° |
| C15 | C14 | H20 | H21 | 118.7° | 120.0° |
| C14 | C15 | C16 | C17 | 176.9° | 179.7° |
| C14 | C15 | C16 | C18 | 177.1° | 180.0° |
| C14 | C15 | C16 | H22 | 2.8° | 0.1° |
| C14 | C15 | C17 | C19 | 178.5° | 180.0° |
| C14 | C15 | C17 | H23 | 1.5° | 0.0° |
| H20 | C14 | C15 | C16 | 36.6° | 30.1° |
| H20 | C14 | C15 | C17 | 146.6° | 149.7° |
| H21 | C14 | C15 | C16 | 155.7° | 150.0° |
| H21 | C14 | C15 | C17 | 27.4° | 29.7° |
| C15 | C16 | C18 | H22 | 180.0° | 179.9° |
| C16 | C15 | C17 | C19 | 1.5° | 0.2° |
| C16 | C15 | C17 | H23 | 178.5° | 179.8° |
| C15 | C16 | C18 | C20 | 0.4° | 0.1° |
| C15 | C16 | C18 | H24 | 179.6° | 180.0° |
| C17 | C15 | C16 | C18 | 0.2° | 0.2° |
| C17 | C15 | C16 | H22 | 179.8° | 179.7° |
| C15 | C17 | C19 | H23 | 180.0° | 180.0° |
| C15 | C17 | C19 | C20 | 2.3° | 0.1° |
| C15 | C17 | C19 | H25 | 177.7° | 180.0° |
| C16 | C18 | C20 | H24 | 180.0° | 179.9° |
| C16 | C18 | C20 | C19 | 0.3° | 0.4° |
| C16 | C18 | C20 | O5 | 178.9° | 179.9° |
| H22 | C16 | C18 | C20 | 179.6° | 180.0° |
| H22 | C16 | C18 | H24 | 0.3° | 0.1° |
| C17 | C19 | C20 | C18 | 1.6° | 0.4° |
| C17 | C19 | C20 | H25 | 180.0° | 179.9° |
| C17 | C19 | C20 | O5 | 179.7° | 179.9° |
| H23 | C17 | C19 | C20 | 177.7° | 179.9° |
| H23 | C17 | C19 | H25 | 2.3° | 0.0° |
| C18 | C20 | C19 | O5 | 178.7° | 179.6° |
| C18 | C20 | C19 | H25 | 178.3° | 179.7° |
| C18 | C20 | O5 | H26 | 180.0° | 90.0° |
| H24 | C18 | C20 | C19 | 179.7° | 179.7° |
| H24 | C18 | C20 | O5 | 1.0° | 0.1° |
| C19 | C20 | O5 | H26 | 1.4° | 89.7° |
| H25 | C19 | C20 | O5 | 0.4° | 0.1° |
| C21 | N4 | H27 | C13 | 180.0° | 180.0° |
| N4 | C21 | C22 | C26 | 120.3° | 120.0° |
| N4 | C21 | C22 | H28 | 119.9° | 120.0° |
| N4 | C21 | C26 | H28 | 115.4° | 120.0° |
| N4 | C21 | C22 | C23 | 170.4° | 64.0° |
| N4 | C21 | C22 | C24 | 68.7° | 176.0° |
| N4 | C21 | C22 | C25 | 50.4° | 56.0° |
| N4 | C21 | C26 | O6 | 52.1° | 12.2° |
| N4 | C21 | C26 | N5 | 125.8° | 167.8° |
| H27 | N4 | C21 | C22 | 56.3° | 95.0° |
| H27 | N4 | C21 | C26 | 69.4° | 25.0° |
| H27 | N4 | C21 | H28 | 175.6° | 145.0° |
| C22 | C21 | C26 | H28 | 119.6° | 120.0° |
| C21 | C22 | C23 | C24 | 121.0° | 120.0° |
| C21 | C22 | C23 | C25 | 120.9° | 120.0° |
| C21 | C22 | C24 | C25 | 120.6° | 120.1° |
| C21 | C22 | C23 | H29 | 180.0° | 60.0° |
| C21 | C22 | C23 | H30 | 60.0° | 179.9° |
| C21 | C22 | C23 | H31 | 60.0° | 60.0° |
| C21 | C22 | C24 | H32 | 180.0° | 61.5° |
| C21 | C22 | C24 | H33 | 60.0° | 178.5° |
| C21 | C22 | C24 | H34 | 60.0° | 58.5° |
| C21 | C22 | C25 | H35 | 180.0° | 59.9° |
| C21 | C22 | C25 | H36 | 60.0° | 180.0° |
| C21 | C22 | C25 | H37 | 60.0° | 59.9° |
| C22 | C21 | C26 | O6 | 72.9° | 107.8° |
| C22 | C21 | N4 | C13 | 123.8° | 85.0° |
| C22 | C21 | C26 | N5 | 109.2° | 72.2° |
| C26 | C21 | C22 | C23 | 50.0° | 56.0° |
| C26 | C21 | C22 | C24 | 171.0° | 63.9° |
| C26 | C21 | C22 | C25 | 69.9° | 176.0° |
| C21 | C26 | O6 | N5 | 177.8° | 179.9° |
| C21 | C26 | N5 | C27 | 176.4° | 175.6° |
| C21 | C26 | N5 | H38 | 3.6° | 4.5° |
| C26 | C21 | N4 | C13 | 110.6° | 155.0° |
| H28 | C21 | C22 | C23 | 69.7° | 176.0° |
| H28 | C21 | C22 | C24 | 51.2° | 56.0° |
| H28 | C21 | C22 | C25 | 170.3° | 64.0° |
| H28 | C21 | C26 | O6 | 167.5° | 132.2° |
| H28 | C21 | N4 | C13 | 4.4° | 35.0° |
| H28 | C21 | C26 | N5 | 10.4° | 47.7° |
| C23 | C22 | C24 | C25 | 118.6° | 119.9° |
| C22 | C23 | H29 | H30 | 120.0° | 120.0° |
| C22 | C23 | H29 | H31 | 120.0° | 120.0° |
| C22 | C23 | H30 | H31 | 120.0° | 119.9° |
| C23 | C22 | C24 | H32 | 59.2° | 178.5° |
| C23 | C22 | C24 | H33 | 60.8° | 58.5° |
| C23 | C22 | C24 | H34 | 179.2° | 61.5° |
| C23 | C22 | C25 | H35 | 59.6° | 60.1° |
| C23 | C22 | C25 | H36 | 179.6° | 60.0° |
| C23 | C22 | C25 | H37 | 60.5° | 180.0° |
| C24 | C22 | C23 | H29 | 59.1° | 60.0° |
| C24 | C22 | C23 | H30 | 179.0° | 60.0° |
| C24 | C22 | C23 | H31 | 60.9° | 180.0° |
| C22 | C24 | H32 | H33 | 120.0° | 120.0° |
| C22 | C24 | H32 | H34 | 120.0° | 120.0° |
| C22 | C24 | H33 | H34 | 120.0° | 120.0° |
| C24 | C22 | C25 | H35 | 59.7° | 180.0° |
| C24 | C22 | C25 | H36 | 60.3° | 60.0° |
| C24 | C22 | C25 | H37 | 179.8° | 60.1° |
| C25 | C22 | C23 | H29 | 59.1° | 180.0° |
| C25 | C22 | C23 | H30 | 60.9° | 59.9° |
| C25 | C22 | C23 | H31 | 179.1° | 60.0° |
| C25 | C22 | C24 | H32 | 59.4° | 58.5° |
| C25 | C22 | C24 | H33 | 179.4° | 61.5° |
| C25 | C22 | C24 | H34 | 60.6° | 178.6° |
| C22 | C25 | H35 | H36 | 120.0° | 120.0° |
| C22 | C25 | H35 | H37 | 120.0° | 119.9° |
| C22 | C25 | H36 | H37 | 120.0° | 120.0° |
| H29 | C23 | H30 | H31 | 120.0° | 120.0° |
| H32 | C24 | H33 | H34 | 120.0° | 120.0° |
| H35 | C25 | H36 | H37 | 120.0° | 120.0° |
| O6 | C26 | N5 | C27 | 1.4° | 4.4° |
| O6 | C26 | N5 | H38 | 178.6° | 175.5° |
| C27 | N5 | H38 | C26 | 180.0° | 179.9° |
| N5 | C27 | C28 | C29 | 121.5° | 120.0° |
| N5 | C27 | C28 | H39 | 119.4° | 120.0° |
| N5 | C27 | C29 | H39 | 120.4° | 120.0° |
| N5 | C27 | C28 | O7 | 43.2° | 0.0° |
| N5 | C27 | C29 | C30 | 73.1° | 64.9° |
| N5 | C27 | C29 | H40 | 47.7° | 55.0° |
| N5 | C27 | C29 | H41 | 166.2° | 175.0° |
| N5 | C27 | C28 | N7 | 122.3° | 180.0° |
| H38 | N5 | C27 | C28 | 75.8° | 24.9° |
| H38 | N5 | C27 | C29 | 45.6° | 95.1° |
| H38 | N5 | C27 | H39 | 165.4° | 145.0° |
| C28 | C27 | C29 | H39 | 119.2° | 120.0° |
| C27 | C28 | O7 | N7 | 165.1° | 180.0° |
| C28 | C27 | C29 | C30 | 166.6° | 175.0° |
| C28 | C27 | C29 | H40 | 72.7° | 65.0° |
| C28 | C27 | C29 | H41 | 45.9° | 54.9° |
| C27 | C28 | N7 | C32 | 172.7° | 180.0° |
| C27 | C28 | N7 | H51 | 7.3° | 0.1° |
| C28 | C27 | N5 | C26 | 104.2° | 155.0° |
| C29 | C27 | C28 | O7 | 78.4° | 120.0° |
| C27 | C29 | C30 | H40 | 120.7° | 120.0° |
| C27 | C29 | C30 | H41 | 120.7° | 120.1° |
| C27 | C29 | H40 | H41 | 117.8° | 120.0° |
| C27 | C29 | C30 | C31 | 174.0° | 180.0° |
| C27 | C29 | C30 | H42 | 65.4° | 60.0° |
| C27 | C29 | C30 | H43 | 53.5° | 59.9° |
| C29 | C27 | N5 | C26 | 134.4° | 85.0° |
| C29 | C27 | C28 | N7 | 116.2° | 60.0° |
| H39 | C27 | C28 | O7 | 162.5° | 120.0° |
| H39 | C27 | C29 | C30 | 47.4° | 55.0° |
| H39 | C27 | C29 | H40 | 168.1° | 175.0° |
| H39 | C27 | C29 | H41 | 73.4° | 65.1° |
| H39 | C27 | N5 | C26 | 14.6° | 34.9° |
| H39 | C27 | C28 | N7 | 2.9° | 60.0° |
| O7 | C28 | N7 | C32 | 6.8° | 0.0° |
| O7 | C28 | N7 | H51 | 173.2° | 179.9° |
| C30 | C29 | H40 | H41 | 117.8° | 120.0° |
| C29 | C30 | C31 | H42 | 120.5° | 120.0° |
| C29 | C30 | C31 | H43 | 120.5° | 120.0° |
| C29 | C30 | H42 | H43 | 118.4° | 120.0° |
| C29 | C30 | C31 | O8 | 5.5° | 0.0° |
| C29 | C30 | C31 | N6 | 175.3° | 180.0° |
| H40 | C29 | C30 | C31 | 53.3° | 60.0° |
| H40 | C29 | C30 | H42 | 173.8° | 180.0° |
| H40 | C29 | C30 | H43 | 67.2° | 60.0° |
| H41 | C29 | C30 | C31 | 65.2° | 60.0° |
| H41 | C29 | C30 | H42 | 55.3° | 60.0° |
| H41 | C29 | C30 | H43 | 174.2° | 180.0° |
| C31 | C30 | H42 | H43 | 118.4° | 120.1° |
| C30 | C31 | O8 | N6 | 179.2° | 180.0° |
| C30 | C31 | N6 | H44 | 179.2° | 0.0° |
| C30 | C31 | N6 | H45 | 0.8° | 180.0° |
| H42 | C30 | C31 | O8 | 126.0° | 120.0° |
| H42 | C30 | C31 | N6 | 54.8° | 60.0° |
| H43 | C30 | C31 | O8 | 115.0° | 120.0° |
| H43 | C30 | C31 | N6 | 64.2° | 60.0° |
| O8 | C31 | N6 | H44 | 0.0° | 180.0° |
| O8 | C31 | N6 | H45 | 180.0° | 0.0° |
| C31 | N6 | H44 | H45 | 180.0° | 179.9° |
| O9 | P1 | O10 | C32 | 156.2° | 120.0° |
| O9 | P1 | O10 | O11 | 77.1° | 120.0° |
| O9 | P1 | C32 | O11 | 128.8° | 120.0° |
| O9 | P1 | O10 | H46 | 180.0° | 60.0° |
| O9 | P1 | C32 | C33 | 168.7° | 175.0° |
| O9 | P1 | C32 | N7 | 44.5° | 65.0° |
| O9 | P1 | C32 | H47 | 73.5° | 55.0° |
| O9 | P1 | O11 | H52 | 90.0° | 180.0° |
| O10 | P1 | C32 | O11 | 72.7° | 120.1° |
| O10 | P1 | C32 | C33 | 32.8° | 55.1° |
| O10 | P1 | C32 | N7 | 157.0° | 175.0° |
| O10 | P1 | C32 | H47 | 85.0° | 65.0° |
| O10 | P1 | O11 | H52 | 90.0° | 60.1° |
| C32 | P1 | O10 | H46 | 23.8° | 180.0° |
| P1 | C32 | C33 | N7 | 124.2° | 120.0° |
| P1 | C32 | C33 | H47 | 115.9° | 120.0° |
| P1 | C32 | N7 | H47 | 115.4° | 120.0° |
| P1 | C32 | C33 | H48 | 180.0° | 60.0° |
| P1 | C32 | C33 | H49 | 60.0° | 60.0° |
| P1 | C32 | C33 | H50 | 60.0° | 180.0° |
| P1 | C32 | N7 | H51 | 75.8° | 74.9° |
| C32 | P1 | O11 | H52 | 90.0° | 60.0° |
| P1 | C32 | N7 | C28 | 104.2° | 105.0° |
| O11 | P1 | O10 | H46 | 102.9° | 59.9° |
| O11 | P1 | C32 | C33 | 39.9° | 65.0° |
| O11 | P1 | C32 | N7 | 84.3° | 55.0° |
| O11 | P1 | C32 | H47 | 157.7° | 174.9° |
| C33 | C32 | N7 | H47 | 119.4° | 120.1° |
| C32 | C33 | H48 | H49 | 120.0° | 120.0° |
| C32 | C33 | H48 | H50 | 120.0° | 120.1° |
| C32 | C33 | H49 | H50 | 120.0° | 120.0° |
| C33 | C32 | N7 | H51 | 49.4° | 45.0° |
| C33 | C32 | N7 | C28 | 130.6° | 135.0° |
| N7 | C32 | C33 | H48 | 55.8° | 60.0° |
| N7 | C32 | C33 | H49 | 64.1° | 180.0° |
| N7 | C32 | C33 | H50 | 175.8° | 60.1° |
| C32 | N7 | H51 | C28 | 180.0° | 179.9° |
| H47 | C32 | C33 | H48 | 64.1° | 180.0° |
| H47 | C32 | C33 | H49 | 175.9° | 60.0° |
| H47 | C32 | C33 | H50 | 55.9° | 60.0° |
| H47 | C32 | N7 | H51 | 168.8° | 165.1° |
| H47 | C32 | N7 | C28 | 11.2° | 15.0° |
| H48 | C33 | H49 | H50 | 120.0° | 120.0° |
