PRD_001185
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.25Å | |
| C7 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | O5 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | O6 | doub | 1.21Å | 1.25Å | |
| C12 | O7 | sing | 1.34Å | 1.25Å | |
| C13 | O8 | doub | 1.21Å | 1.25Å | |
| C13 | O9 | sing | 1.34Å | 1.25Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å | |
| O9 | H18 | sing | 0.97Å | 0.95Å | |
| N4 | C14 | sing | 1.46Å | 1.46Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | O10 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C19 | sing | 1.51Å | 1.53Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | O11 | doub | 1.21Å | 1.25Å | |
| C18 | O12 | sing | 1.34Å | 1.25Å | |
| C19 | O13 | doub | 1.21Å | 1.25Å | |
| C19 | O14 | sing | 1.34Å | 1.25Å | |
| O12 | H24 | sing | 0.97Å | 0.95Å | |
| O14 | H25 | sing | 0.97Å | 0.95Å | |
| N5 | C20 | sing | 1.47Å | 1.46Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | O15 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H30 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C28 | O16 | sing | 1.36Å | 1.38Å | |
| O16 | H34 | sing | 0.97Å | 0.95Å | |
| N6 | C29 | sing | 1.46Å | 1.46Å | |
| N6 | H35 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | O17 | doub | 1.21Å | 1.23Å | |
| C31 | O18 | sing | 1.43Å | 1.42Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| O18 | H39 | sing | 0.97Å | 0.95Å | |
| N7 | C32 | sing | 1.46Å | 1.46Å | |
| N7 | H40 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | O19 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | C37 | sing | 1.51Å | 1.53Å | |
| C35 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | O20 | doub | 1.21Å | 1.25Å | |
| C36 | O21 | sing | 1.34Å | 1.25Å | |
| C37 | O22 | doub | 1.21Å | 1.25Å | |
| C37 | O23 | sing | 1.34Å | 1.25Å | |
| O21 | H45 | sing | 0.97Å | 0.95Å | |
| O23 | H46 | sing | 0.97Å | 0.95Å | |
| N8 | C38 | sing | 1.47Å | 1.46Å | |
| N8 | H47 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C39 | O24 | doub | 1.21Å | 1.23Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C40 | H50 | sing | 1.09Å | 1.10Å | |
| C40 | H51 | sing | 1.09Å | 1.10Å | |
| N9 | C41 | sing | 1.47Å | 1.46Å | |
| N9 | H52 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.53Å | |
| C41 | C43 | sing | 1.53Å | 1.53Å | |
| C41 | H53 | sing | 1.09Å | 1.10Å | |
| C42 | O25 | doub | 1.21Å | 1.23Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C45 | sing | 1.53Å | 1.53Å | |
| C43 | H54 | sing | 1.09Å | 1.10Å | |
| C44 | C46 | sing | 1.53Å | 1.53Å | |
| C44 | H55 | sing | 1.09Å | 1.10Å | |
| C44 | H56 | sing | 1.09Å | 1.10Å | |
| C45 | H57 | sing | 1.09Å | 1.10Å | |
| C45 | H58 | sing | 1.09Å | 1.10Å | |
| C45 | H59 | sing | 1.09Å | 1.10Å | |
| C46 | H60 | sing | 1.09Å | 1.10Å | |
| C46 | H61 | sing | 1.09Å | 1.10Å | |
| C46 | H62 | sing | 1.09Å | 1.10Å | |
| N10 | H63 | sing | 0.97Å | 1.00Å | |
| N10 | H64 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C4 | N3 | sing | 1.35Å | 1.33Å | |
| C9 | N4 | sing | 1.35Å | 1.33Å | |
| C15 | N5 | sing | 1.35Å | 1.33Å | |
| C21 | N6 | sing | 1.35Å | 1.33Å | |
| C30 | N7 | sing | 1.35Å | 1.33Å | |
| C33 | N8 | sing | 1.35Å | 1.33Å | |
| C39 | N9 | sing | 1.35Å | 1.33Å | |
| C42 | N10 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | O1 | 120.8° | 120.0° |
| C1 | C2 | N2 | 116.1° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| O1 | C2 | N2 | 123.1° | 119.9° |
| C3 | N2 | H5 | 119.4° | 120.0° |
| N2 | C3 | C4 | 110.7° | 109.5° |
| N2 | C3 | C5 | 109.9° | 109.5° |
| N2 | C3 | H6 | 109.5° | 109.5° |
| C3 | N2 | C2 | 121.1° | 120.0° |
| H5 | N2 | C2 | 119.4° | 120.0° |
| C4 | C3 | C5 | 109.6° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C3 | C4 | O2 | 120.8° | 120.0° |
| C3 | C4 | N3 | 116.2° | 120.0° |
| C5 | C3 | H6 | 108.5° | 109.4° |
| C3 | C5 | C6 | 109.6° | 109.4° |
| C3 | C5 | H7 | 109.4° | 109.4° |
| C3 | C5 | H8 | 109.4° | 109.4° |
| O2 | C4 | N3 | 123.0° | 120.0° |
| C6 | C5 | H7 | 109.4° | 109.5° |
| C6 | C5 | H8 | 109.5° | 109.5° |
| C5 | C6 | C7 | 110.0° | 109.4° |
| C5 | C6 | H9 | 109.3° | 109.5° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C7 | C6 | H9 | 109.3° | 109.5° |
| C7 | C6 | H10 | 109.3° | 109.4° |
| C6 | C7 | O3 | 117.9° | 120.0° |
| C6 | C7 | O4 | 117.9° | 120.0° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| O3 | C7 | O4 | 124.1° | 120.0° |
| C7 | O4 | H11 | 109.5° | 117.0° |
| C8 | N3 | H12 | 119.4° | 119.9° |
| N3 | C8 | C9 | 110.6° | 109.5° |
| N3 | C8 | C10 | 110.0° | 109.5° |
| N3 | C8 | H13 | 109.5° | 109.5° |
| C8 | N3 | C4 | 121.2° | 120.0° |
| H12 | N3 | C4 | 119.4° | 120.0° |
| C9 | C8 | C10 | 109.6° | 109.4° |
| C9 | C8 | H13 | 108.6° | 109.5° |
| C8 | C9 | O5 | 120.9° | 120.0° |
| C8 | C9 | N4 | 116.2° | 120.0° |
| C10 | C8 | H13 | 108.5° | 109.4° |
| C8 | C10 | C11 | 109.5° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.4° |
| O5 | C9 | N4 | 123.0° | 120.0° |
| C11 | C10 | H14 | 109.5° | 109.5° |
| C11 | C10 | H15 | 109.5° | 109.4° |
| C10 | C11 | C12 | 109.5° | 109.4° |
| C10 | C11 | C13 | 109.5° | 109.5° |
| C10 | C11 | H16 | 108.9° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| C12 | C11 | C13 | 111.2° | 109.4° |
| C12 | C11 | H16 | 108.9° | 109.5° |
| C11 | C12 | O6 | 118.0° | 120.0° |
| C11 | C12 | O7 | 118.0° | 120.0° |
| C13 | C11 | H16 | 108.9° | 109.5° |
| C11 | C13 | O8 | 118.1° | 120.0° |
| C11 | C13 | O9 | 118.0° | 120.0° |
| O6 | C12 | O7 | 124.0° | 120.0° |
| C12 | O7 | H17 | 109.5° | 117.0° |
| O8 | C13 | O9 | 123.9° | 120.0° |
| C13 | O9 | H18 | 109.5° | 117.0° |
| C14 | N4 | H19 | 119.5° | 120.0° |
| N4 | C14 | C15 | 110.6° | 109.5° |
| N4 | C14 | C16 | 109.9° | 109.5° |
| N4 | C14 | H20 | 109.5° | 109.5° |
| C14 | N4 | C9 | 121.1° | 120.0° |
| H19 | N4 | C9 | 119.4° | 120.0° |
| C15 | C14 | C16 | 109.5° | 109.4° |
| C15 | C14 | H20 | 108.6° | 109.5° |
| C14 | C15 | O10 | 120.8° | 120.0° |
| C14 | C15 | N5 | 116.2° | 120.0° |
| C16 | C14 | H20 | 108.6° | 109.5° |
| C14 | C16 | C17 | 109.6° | 109.4° |
| C14 | C16 | H21 | 109.5° | 109.4° |
| C14 | C16 | H22 | 109.4° | 109.5° |
| O10 | C15 | N5 | 123.0° | 120.0° |
| C17 | C16 | H21 | 109.4° | 109.5° |
| C17 | C16 | H22 | 109.4° | 109.5° |
| C16 | C17 | C18 | 109.5° | 109.5° |
| C16 | C17 | C19 | 109.5° | 109.5° |
| C16 | C17 | H23 | 108.9° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| C18 | C17 | C19 | 111.2° | 109.5° |
| C18 | C17 | H23 | 108.9° | 109.5° |
| C17 | C18 | O11 | 118.0° | 120.0° |
| C17 | C18 | O12 | 118.0° | 120.0° |
| C19 | C17 | H23 | 108.8° | 109.4° |
| C17 | C19 | O13 | 118.0° | 120.0° |
| C17 | C19 | O14 | 118.0° | 120.0° |
| O11 | C18 | O12 | 124.0° | 120.0° |
| C18 | O12 | H24 | 109.5° | 116.9° |
| O13 | C19 | O14 | 124.0° | 120.0° |
| C19 | O14 | H25 | 109.5° | 117.0° |
| C20 | N5 | H26 | 119.4° | 120.0° |
| N5 | C20 | C21 | 110.6° | 109.5° |
| N5 | C20 | C22 | 110.0° | 109.4° |
| N5 | C20 | H27 | 109.5° | 109.5° |
| C20 | N5 | C15 | 121.2° | 120.0° |
| H26 | N5 | C15 | 119.4° | 120.0° |
| C21 | C20 | C22 | 109.7° | 109.5° |
| C21 | C20 | H27 | 108.6° | 109.5° |
| C20 | C21 | O15 | 120.8° | 120.0° |
| C20 | C21 | N6 | 116.2° | 120.0° |
| C22 | C20 | H27 | 108.5° | 109.4° |
| C20 | C22 | C23 | 109.5° | 109.5° |
| C20 | C22 | H28 | 109.5° | 109.5° |
| C20 | C22 | H29 | 109.4° | 109.5° |
| O15 | C21 | N6 | 123.0° | 120.0° |
| C23 | C22 | H28 | 109.4° | 109.4° |
| C23 | C22 | H29 | 109.5° | 109.5° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | C25 | 120.0° | 120.0° |
| H28 | C22 | H29 | 109.5° | 109.4° |
| C24 | C23 | C25 | 120.0° | 120.1° |
| C23 | C24 | C26 | 120.0° | 120.1° |
| C23 | C24 | H30 | 120.0° | 120.0° |
| C23 | C25 | C27 | 120.0° | 120.1° |
| C23 | C25 | H31 | 120.0° | 120.0° |
| C26 | C24 | H30 | 120.0° | 120.0° |
| C24 | C26 | C28 | 120.0° | 119.9° |
| C24 | C26 | H32 | 120.0° | 120.0° |
| C27 | C25 | H31 | 120.0° | 119.9° |
| C25 | C27 | C28 | 120.0° | 119.9° |
| C25 | C27 | H33 | 120.0° | 120.0° |
| C28 | C26 | H32 | 120.0° | 120.0° |
| C26 | C28 | C27 | 120.0° | 119.9° |
| C26 | C28 | O16 | 120.1° | 120.1° |
| C28 | C27 | H33 | 120.0° | 120.1° |
| C27 | C28 | O16 | 119.9° | 120.0° |
| C28 | O16 | H34 | 109.5° | 114.0° |
| C29 | N6 | H35 | 119.4° | 120.0° |
| N6 | C29 | C30 | 110.6° | 109.5° |
| N6 | C29 | C31 | 109.9° | 109.5° |
| N6 | C29 | H36 | 109.5° | 109.5° |
| C29 | N6 | C21 | 121.2° | 120.0° |
| H35 | N6 | C21 | 119.4° | 120.0° |
| C30 | C29 | C31 | 109.5° | 109.5° |
| C30 | C29 | H36 | 108.6° | 109.5° |
| C29 | C30 | O17 | 120.7° | 120.0° |
| C29 | C30 | N7 | 116.3° | 120.0° |
| C31 | C29 | H36 | 108.6° | 109.4° |
| C29 | C31 | O18 | 109.3° | 109.4° |
| C29 | C31 | H37 | 109.5° | 109.5° |
| C29 | C31 | H38 | 109.5° | 109.5° |
| O17 | C30 | N7 | 123.0° | 120.0° |
| O18 | C31 | H37 | 109.5° | 109.5° |
| O18 | C31 | H38 | 109.5° | 109.5° |
| C31 | O18 | H39 | 109.5° | 114.0° |
| H37 | C31 | H38 | 109.5° | 109.5° |
| C32 | N7 | H40 | 119.5° | 120.0° |
| N7 | C32 | C33 | 110.6° | 109.5° |
| N7 | C32 | C34 | 109.9° | 109.5° |
| N7 | C32 | H41 | 109.5° | 109.5° |
| C32 | N7 | C30 | 121.1° | 120.0° |
| H40 | N7 | C30 | 119.4° | 120.0° |
| C33 | C32 | C34 | 109.7° | 109.5° |
| C33 | C32 | H41 | 108.6° | 109.5° |
| C32 | C33 | O19 | 120.8° | 120.0° |
| C32 | C33 | N8 | 116.3° | 120.0° |
| C34 | C32 | H41 | 108.5° | 109.5° |
| C32 | C34 | C35 | 109.5° | 109.5° |
| C32 | C34 | H42 | 109.5° | 109.5° |
| C32 | C34 | H43 | 109.5° | 109.5° |
| O19 | C33 | N8 | 123.0° | 120.0° |
| C35 | C34 | H42 | 109.5° | 109.5° |
| C35 | C34 | H43 | 109.5° | 109.4° |
| C34 | C35 | C36 | 109.5° | 109.5° |
| C34 | C35 | C37 | 109.5° | 109.5° |
| C34 | C35 | H44 | 108.8° | 109.4° |
| H42 | C34 | H43 | 109.5° | 109.5° |
| C36 | C35 | C37 | 111.2° | 109.5° |
| C36 | C35 | H44 | 108.9° | 109.5° |
| C35 | C36 | O20 | 118.0° | 120.0° |
| C35 | C36 | O21 | 118.0° | 120.0° |
| C37 | C35 | H44 | 108.9° | 109.4° |
| C35 | C37 | O22 | 118.0° | 120.0° |
| C35 | C37 | O23 | 118.0° | 120.0° |
| O20 | C36 | O21 | 124.0° | 120.0° |
| C36 | O21 | H45 | 109.5° | 117.0° |
| O22 | C37 | O23 | 123.9° | 120.0° |
| C37 | O23 | H46 | 109.5° | 117.1° |
| C38 | N8 | H47 | 119.4° | 120.0° |
| N8 | C38 | C39 | 110.5° | 109.5° |
| N8 | C38 | C40 | 109.9° | 109.5° |
| N8 | C38 | H48 | 109.6° | 109.4° |
| C38 | N8 | C33 | 121.1° | 120.1° |
| H47 | N8 | C33 | 119.4° | 120.0° |
| C39 | C38 | C40 | 109.5° | 109.5° |
| C39 | C38 | H48 | 108.7° | 109.5° |
| C38 | C39 | O24 | 120.8° | 120.0° |
| C38 | C39 | N9 | 116.2° | 120.0° |
| C40 | C38 | H48 | 108.6° | 109.5° |
| C38 | C40 | H49 | 109.5° | 109.5° |
| C38 | C40 | H50 | 109.5° | 109.5° |
| C38 | C40 | H51 | 109.4° | 109.4° |
| O24 | C39 | N9 | 122.9° | 120.0° |
| H49 | C40 | H50 | 109.5° | 109.5° |
| H49 | C40 | H51 | 109.5° | 109.4° |
| H50 | C40 | H51 | 109.5° | 109.5° |
| C41 | N9 | H52 | 119.5° | 120.0° |
| N9 | C41 | C42 | 110.5° | 109.4° |
| N9 | C41 | C43 | 110.0° | 109.5° |
| N9 | C41 | H53 | 109.5° | 109.5° |
| C41 | N9 | C39 | 121.1° | 120.0° |
| H52 | N9 | C39 | 119.4° | 120.0° |
| C42 | C41 | C43 | 109.5° | 109.5° |
| C42 | C41 | H53 | 108.6° | 109.5° |
| C41 | C42 | O25 | 120.6° | 120.0° |
| C41 | C42 | N10 | 119.4° | 120.0° |
| C43 | C41 | H53 | 108.6° | 109.5° |
| C41 | C43 | C44 | 109.4° | 109.5° |
| C41 | C43 | C45 | 109.5° | 109.5° |
| C41 | C43 | H54 | 109.5° | 109.4° |
| O25 | C42 | N10 | 120.0° | 120.0° |
| C44 | C43 | C45 | 109.4° | 109.5° |
| C44 | C43 | H54 | 109.5° | 109.5° |
| C43 | C44 | C46 | 109.5° | 109.5° |
| C43 | C44 | H55 | 109.5° | 109.5° |
| C43 | C44 | H56 | 109.5° | 109.5° |
| C45 | C43 | H54 | 109.5° | 109.4° |
| C43 | C45 | H57 | 109.5° | 109.4° |
| C43 | C45 | H58 | 109.5° | 109.5° |
| C43 | C45 | H59 | 109.5° | 109.4° |
| C46 | C44 | H55 | 109.5° | 109.5° |
| C46 | C44 | H56 | 109.5° | 109.4° |
| C44 | C46 | H60 | 109.5° | 109.5° |
| C44 | C46 | H61 | 109.5° | 109.5° |
| C44 | C46 | H62 | 109.5° | 109.5° |
| H55 | C44 | H56 | 109.5° | 109.5° |
| H57 | C45 | H58 | 109.5° | 109.5° |
| H57 | C45 | H59 | 109.5° | 109.5° |
| H58 | C45 | H59 | 109.4° | 109.5° |
| H60 | C46 | H61 | 109.5° | 109.5° |
| H60 | C46 | H62 | 109.5° | 109.5° |
| H61 | C46 | H62 | 109.5° | 109.4° |
| H63 | N10 | H64 | 120.0° | 120.0° |
| H63 | N10 | C42 | 120.0° | 120.0° |
| H64 | N10 | C42 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | H3 | 120.0° | 120.0° |
| N1 | C1 | C2 | H4 | 120.0° | 120.1° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| N1 | C1 | C2 | O1 | 55.8° | 0.1° |
| N1 | C1 | C2 | N2 | 124.2° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | H3 | 60.0° | 60.0° |
| H1 | N1 | C1 | H4 | 60.0° | 59.9° |
| H2 | N1 | C1 | C2 | 60.0° | 56.0° |
| H2 | N1 | C1 | H3 | 60.0° | 64.0° |
| H2 | N1 | C1 | H4 | 179.9° | 176.1° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | O1 | N2 | 180.0° | 179.9° |
| C1 | C2 | N2 | C3 | 179.9° | 180.0° |
| C1 | C2 | N2 | H5 | 0.1° | 0.1° |
| H3 | C1 | C2 | O1 | 175.8° | 120.1° |
| H3 | C1 | C2 | N2 | 4.2° | 60.0° |
| H4 | C1 | C2 | O1 | 64.2° | 120.0° |
| H4 | C1 | C2 | N2 | 115.8° | 60.0° |
| O1 | C2 | N2 | C3 | 0.1° | 0.0° |
| O1 | C2 | N2 | H5 | 179.9° | 179.9° |
| C3 | N2 | H5 | C2 | 180.0° | 179.9° |
| N2 | C3 | C4 | C5 | 121.4° | 120.0° |
| N2 | C3 | C4 | H6 | 120.2° | 120.0° |
| N2 | C3 | C5 | H6 | 119.7° | 120.0° |
| N2 | C3 | C4 | O2 | 143.9° | 20.0° |
| N2 | C3 | C5 | C6 | 64.5° | 65.0° |
| N2 | C3 | C5 | H7 | 55.5° | 55.0° |
| N2 | C3 | C5 | H8 | 175.5° | 175.0° |
| N2 | C3 | C4 | N3 | 36.0° | 160.0° |
| H5 | N2 | C3 | C4 | 113.3° | 120.1° |
| H5 | N2 | C3 | C5 | 7.9° | 119.9° |
| H5 | N2 | C3 | H6 | 127.0° | 0.1° |
| C4 | C3 | C5 | H6 | 118.4° | 120.0° |
| C3 | C4 | O2 | N3 | 179.9° | 180.0° |
| C4 | C3 | C5 | C6 | 173.7° | 175.0° |
| C4 | C3 | C5 | H7 | 66.3° | 65.0° |
| C4 | C3 | C5 | H8 | 53.6° | 55.0° |
| C3 | C4 | N3 | C8 | 179.8° | 175.0° |
| C3 | C4 | N3 | H12 | 0.2° | 5.0° |
| C4 | C3 | N2 | C2 | 66.7° | 60.0° |
| C5 | C3 | C4 | O2 | 94.7° | 100.0° |
| C3 | C5 | C6 | H7 | 120.0° | 119.9° |
| C3 | C5 | C6 | H8 | 120.0° | 119.9° |
| C3 | C5 | H7 | H8 | 119.9° | 120.0° |
| C3 | C5 | C6 | C7 | 69.0° | 179.9° |
| C3 | C5 | C6 | H9 | 51.1° | 60.0° |
| C3 | C5 | C6 | H10 | 171.0° | 60.1° |
| C5 | C3 | N2 | C2 | 172.1° | 60.0° |
| C5 | C3 | C4 | N3 | 85.3° | 80.0° |
| H6 | C3 | C4 | O2 | 23.7° | 140.0° |
| H6 | C3 | C5 | C6 | 55.2° | 55.0° |
| H6 | C3 | C5 | H7 | 175.2° | 175.0° |
| H6 | C3 | C5 | H8 | 64.8° | 65.0° |
| H6 | C3 | N2 | C2 | 53.0° | 180.0° |
| H6 | C3 | C4 | N3 | 156.3° | 40.0° |
| O2 | C4 | N3 | C8 | 0.3° | 5.0° |
| O2 | C4 | N3 | H12 | 179.8° | 175.0° |
| C6 | C5 | H7 | H8 | 120.0° | 120.1° |
| C5 | C6 | C7 | H9 | 120.1° | 120.1° |
| C5 | C6 | C7 | H10 | 120.1° | 119.9° |
| C5 | C6 | H9 | H10 | 119.8° | 120.1° |
| C5 | C6 | C7 | O3 | 9.7° | 0.1° |
| C5 | C6 | C7 | O4 | 170.3° | 180.0° |
| H7 | C5 | C6 | C7 | 171.0° | 60.0° |
| H7 | C5 | C6 | H9 | 68.9° | 180.0° |
| H7 | C5 | C6 | H10 | 51.0° | 59.9° |
| H8 | C5 | C6 | C7 | 51.0° | 60.1° |
| H8 | C5 | C6 | H9 | 171.1° | 59.9° |
| H8 | C5 | C6 | H10 | 69.0° | 180.0° |
| C7 | C6 | H9 | H10 | 119.7° | 119.9° |
| C6 | C7 | O3 | O4 | 179.9° | 179.9° |
| C6 | C7 | O4 | H11 | 179.9° | 180.0° |
| H9 | C6 | C7 | O3 | 129.7° | 120.0° |
| H9 | C6 | C7 | O4 | 50.2° | 59.9° |
| H10 | C6 | C7 | O3 | 110.4° | 120.0° |
| H10 | C6 | C7 | O4 | 69.7° | 60.1° |
| O3 | C7 | O4 | H11 | 0.0° | 0.1° |
| C8 | N3 | H12 | C4 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 121.4° | 120.0° |
| N3 | C8 | C9 | H13 | 120.2° | 120.1° |
| N3 | C8 | C10 | H13 | 119.8° | 120.0° |
| N3 | C8 | C9 | O5 | 158.7° | 10.4° |
| N3 | C8 | C10 | C11 | 32.2° | 171.9° |
| N3 | C8 | C10 | H14 | 152.2° | 51.8° |
| N3 | C8 | C10 | H15 | 87.8° | 68.2° |
| N3 | C8 | C9 | N4 | 21.3° | 169.5° |
| H12 | N3 | C8 | C9 | 99.6° | 29.1° |
| H12 | N3 | C8 | C10 | 21.6° | 90.9° |
| H12 | N3 | C8 | H13 | 140.8° | 149.1° |
| C9 | C8 | C10 | H13 | 118.4° | 120.0° |
| C8 | C9 | O5 | N4 | 180.0° | 179.9° |
| C9 | C8 | C10 | C11 | 89.6° | 68.1° |
| C9 | C8 | C10 | H14 | 30.4° | 171.9° |
| C9 | C8 | C10 | H15 | 150.4° | 51.8° |
| C8 | C9 | N4 | C14 | 179.9° | 172.6° |
| C8 | C9 | N4 | H19 | 0.1° | 7.4° |
| C9 | C8 | N3 | C4 | 80.4° | 150.9° |
| C10 | C8 | C9 | O5 | 79.9° | 109.6° |
| C8 | C10 | C11 | H14 | 120.0° | 120.0° |
| C8 | C10 | C11 | H15 | 120.0° | 120.0° |
| C8 | C10 | H14 | H15 | 120.0° | 120.0° |
| C8 | C10 | C11 | C12 | 156.0° | 61.5° |
| C8 | C10 | C11 | C13 | 81.9° | 178.6° |
| C8 | C10 | C11 | H16 | 37.0° | 58.5° |
| C10 | C8 | N3 | C4 | 158.3° | 89.1° |
| C10 | C8 | C9 | N4 | 100.1° | 70.5° |
| H13 | C8 | C9 | O5 | 38.5° | 130.5° |
| H13 | C8 | C10 | C11 | 152.0° | 51.8° |
| H13 | C8 | C10 | H14 | 88.0° | 68.2° |
| H13 | C8 | C10 | H15 | 32.0° | 171.8° |
| H13 | C8 | N3 | C4 | 39.2° | 30.8° |
| H13 | C8 | C9 | N4 | 141.5° | 49.4° |
| O5 | C9 | N4 | C14 | 0.1° | 7.3° |
| O5 | C9 | N4 | H19 | 179.9° | 172.7° |
| C11 | C10 | H14 | H15 | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 121.1° | 120.0° |
| C10 | C11 | C12 | H16 | 118.9° | 120.0° |
| C10 | C11 | C13 | H16 | 118.9° | 120.1° |
| C10 | C11 | C12 | O6 | 99.9° | 8.3° |
| C10 | C11 | C12 | O7 | 80.0° | 171.7° |
| C10 | C11 | C13 | O8 | 171.9° | 0.0° |
| C10 | C11 | C13 | O9 | 7.9° | 180.0° |
| H14 | C10 | C11 | C12 | 36.0° | 58.5° |
| H14 | C10 | C11 | C13 | 158.1° | 61.4° |
| H14 | C10 | C11 | H16 | 83.0° | 178.5° |
| H15 | C10 | C11 | C12 | 84.0° | 178.6° |
| H15 | C10 | C11 | C13 | 38.1° | 58.6° |
| H15 | C10 | C11 | H16 | 157.1° | 61.4° |
| C12 | C11 | C13 | H16 | 120.0° | 120.0° |
| C11 | C12 | O6 | O7 | 179.9° | 180.0° |
| C12 | C11 | C13 | O8 | 50.9° | 120.0° |
| C12 | C11 | C13 | O9 | 129.0° | 60.0° |
| C11 | C12 | O7 | H17 | 179.8° | 180.0° |
| C13 | C11 | C12 | O6 | 139.0° | 111.6° |
| C13 | C11 | C12 | O7 | 41.1° | 68.4° |
| C11 | C13 | O8 | O9 | 179.9° | 180.0° |
| C11 | C13 | O9 | H18 | 179.9° | 180.0° |
| H16 | C11 | C12 | O6 | 19.0° | 128.4° |
| H16 | C11 | C12 | O7 | 161.1° | 51.6° |
| H16 | C11 | C13 | O8 | 69.2° | 120.0° |
| H16 | C11 | C13 | O9 | 111.0° | 59.9° |
| O6 | C12 | O7 | H17 | 0.0° | 0.0° |
| O8 | C13 | O9 | H18 | 0.0° | 0.1° |
| C14 | N4 | H19 | C9 | 180.0° | 180.0° |
| N4 | C14 | C15 | C16 | 121.3° | 120.0° |
| N4 | C14 | C15 | H20 | 120.3° | 120.0° |
| N4 | C14 | C16 | H20 | 119.8° | 120.1° |
| N4 | C14 | C15 | O10 | 175.3° | 9.0° |
| N4 | C14 | C16 | C17 | 48.5° | 175.5° |
| N4 | C14 | C16 | H21 | 71.4° | 55.6° |
| N4 | C14 | C16 | H22 | 168.5° | 64.5° |
| N4 | C14 | C15 | N5 | 4.6° | 171.0° |
| H19 | N4 | C14 | C15 | 97.1° | 40.1° |
| H19 | N4 | C14 | C16 | 24.0° | 79.9° |
| H19 | N4 | C14 | H20 | 143.2° | 160.1° |
| C15 | C14 | C16 | H20 | 118.5° | 119.9° |
| C14 | C15 | O10 | N5 | 179.9° | 179.9° |
| C15 | C14 | C16 | C17 | 170.3° | 64.5° |
| C15 | C14 | C16 | H21 | 50.3° | 175.6° |
| C15 | C14 | C16 | H22 | 69.8° | 55.5° |
| C14 | C15 | N5 | C20 | 179.9° | 175.3° |
| C14 | C15 | N5 | H26 | 0.1° | 4.7° |
| C15 | C14 | N4 | C9 | 82.9° | 139.9° |
| C16 | C14 | C15 | O10 | 63.4° | 111.0° |
| C14 | C16 | C17 | H21 | 120.0° | 120.0° |
| C14 | C16 | C17 | H22 | 120.0° | 120.0° |
| C14 | C16 | H21 | H22 | 120.0° | 120.0° |
| C14 | C16 | C17 | C18 | 179.2° | 62.9° |
| C14 | C16 | C17 | C19 | 57.0° | 177.1° |
| C14 | C16 | C17 | H23 | 61.8° | 57.1° |
| C16 | C14 | N4 | C9 | 156.0° | 100.1° |
| C16 | C14 | C15 | N5 | 116.7° | 69.0° |
| H20 | C14 | C15 | O10 | 55.1° | 129.0° |
| H20 | C14 | C16 | C17 | 71.3° | 55.5° |
| H20 | C14 | C16 | H21 | 168.8° | 64.5° |
| H20 | C14 | C16 | H22 | 48.7° | 175.5° |
| H20 | C14 | N4 | C9 | 36.8° | 19.9° |
| H20 | C14 | C15 | N5 | 124.8° | 50.9° |
| O10 | C15 | N5 | C20 | 0.0° | 4.6° |
| O10 | C15 | N5 | H26 | 180.0° | 175.4° |
| C17 | C16 | H21 | H22 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 121.1° | 120.0° |
| C16 | C17 | C18 | H23 | 118.9° | 120.1° |
| C16 | C17 | C19 | H23 | 118.9° | 120.0° |
| C16 | C17 | C18 | O11 | 39.6° | 10.7° |
| C16 | C17 | C18 | O12 | 140.5° | 169.3° |
| C16 | C17 | C19 | O13 | 78.7° | 0.0° |
| C16 | C17 | C19 | O14 | 101.4° | 180.0° |
| H21 | C16 | C17 | C18 | 60.8° | 57.0° |
| H21 | C16 | C17 | C19 | 177.0° | 63.0° |
| H21 | C16 | C17 | H23 | 58.2° | 177.1° |
| H22 | C16 | C17 | C18 | 59.3° | 177.1° |
| H22 | C16 | C17 | C19 | 62.9° | 57.1° |
| H22 | C16 | C17 | H23 | 178.2° | 62.8° |
| C18 | C17 | C19 | H23 | 120.0° | 120.0° |
| C17 | C18 | O11 | O12 | 179.9° | 180.0° |
| C18 | C17 | C19 | O13 | 160.2° | 120.0° |
| C18 | C17 | C19 | O14 | 19.8° | 59.9° |
| C17 | C18 | O12 | H24 | 179.9° | 180.0° |
| C19 | C17 | C18 | O11 | 160.7° | 109.3° |
| C19 | C17 | C18 | O12 | 19.4° | 70.7° |
| C17 | C19 | O13 | O14 | 179.9° | 179.9° |
| C17 | C19 | O14 | H25 | 180.0° | 179.9° |
| H23 | C17 | C18 | O11 | 79.3° | 130.7° |
| H23 | C17 | C18 | O12 | 100.6° | 49.2° |
| H23 | C17 | C19 | O13 | 40.2° | 120.0° |
| H23 | C17 | C19 | O14 | 139.7° | 60.0° |
| O11 | C18 | O12 | H24 | 0.0° | 0.0° |
| O13 | C19 | O14 | H25 | 0.0° | 0.0° |
| C20 | N5 | H26 | C15 | 180.0° | 179.9° |
| N5 | C20 | C21 | C22 | 121.5° | 120.0° |
| N5 | C20 | C21 | H27 | 120.1° | 120.1° |
| N5 | C20 | C22 | H27 | 119.7° | 120.0° |
| N5 | C20 | C21 | O15 | 135.6° | 0.1° |
| N5 | C20 | C22 | C23 | 178.0° | 65.0° |
| N5 | C20 | C22 | H28 | 62.0° | 55.0° |
| N5 | C20 | C22 | H29 | 58.0° | 175.0° |
| N5 | C20 | C21 | N6 | 44.6° | 180.0° |
| H26 | N5 | C20 | C21 | 118.2° | 25.0° |
| H26 | N5 | C20 | C22 | 3.0° | 95.0° |
| H26 | N5 | C20 | H27 | 122.2° | 145.0° |
| C21 | C20 | C22 | H27 | 118.4° | 120.0° |
| C20 | C21 | O15 | N6 | 179.8° | 180.0° |
| C21 | C20 | C22 | C23 | 56.2° | 175.0° |
| C21 | C20 | C22 | H28 | 176.2° | 65.0° |
| C21 | C20 | C22 | H29 | 63.8° | 54.9° |
| C20 | C21 | N6 | C29 | 180.0° | 180.0° |
| C20 | C21 | N6 | H35 | 0.0° | 0.0° |
| C21 | C20 | N5 | C15 | 61.8° | 155.0° |
| C22 | C20 | C21 | O15 | 102.9° | 120.0° |
| C20 | C22 | C23 | H28 | 120.0° | 120.0° |
| C20 | C22 | C23 | H29 | 120.0° | 120.0° |
| C20 | C22 | H28 | H29 | 119.9° | 120.0° |
| C20 | C22 | C23 | C24 | 76.7° | 90.0° |
| C20 | C22 | C23 | C25 | 103.3° | 90.2° |
| C22 | C20 | N5 | C15 | 176.9° | 85.0° |
| C22 | C20 | C21 | N6 | 76.9° | 60.0° |
| H27 | C20 | C21 | O15 | 15.5° | 120.0° |
| H27 | C20 | C22 | C23 | 62.3° | 55.0° |
| H27 | C20 | C22 | H28 | 57.7° | 175.0° |
| H27 | C20 | C22 | H29 | 177.7° | 65.1° |
| H27 | C20 | N5 | C15 | 57.8° | 34.9° |
| H27 | C20 | C21 | N6 | 164.7° | 59.9° |
| O15 | C21 | N6 | C29 | 0.2° | 0.0° |
| O15 | C21 | N6 | H35 | 179.8° | 180.0° |
| C23 | C22 | H28 | H29 | 120.0° | 120.0° |
| C22 | C23 | C24 | C25 | 180.0° | 179.8° |
| C22 | C23 | C24 | C26 | 180.0° | 180.0° |
| C22 | C23 | C24 | H30 | 0.0° | 0.0° |
| C22 | C23 | C25 | C27 | 179.9° | 180.0° |
| C22 | C23 | C25 | H31 | 0.1° | 0.1° |
| H28 | C22 | C23 | C24 | 43.3° | 30.0° |
| H28 | C22 | C23 | C25 | 136.7° | 149.7° |
| H29 | C22 | C23 | C24 | 163.3° | 150.0° |
| H29 | C22 | C23 | C25 | 16.7° | 29.8° |
| C23 | C24 | C26 | H30 | 180.0° | 180.0° |
| C24 | C23 | C25 | C27 | 0.0° | 0.2° |
| C24 | C23 | C25 | H31 | 179.9° | 179.7° |
| C23 | C24 | C26 | C28 | 0.0° | 0.1° |
| C23 | C24 | C26 | H32 | 180.0° | 179.9° |
| C25 | C23 | C24 | C26 | 0.0° | 0.2° |
| C25 | C23 | C24 | H30 | 180.0° | 179.8° |
| C23 | C25 | C27 | H31 | 180.0° | 179.9° |
| C23 | C25 | C27 | C28 | 0.1° | 0.1° |
| C23 | C25 | C27 | H33 | 179.9° | 179.9° |
| C24 | C26 | C28 | H32 | 180.0° | 179.9° |
| C24 | C26 | C28 | C27 | 0.0° | 0.3° |
| C24 | C26 | C28 | O16 | 179.9° | 180.0° |
| H30 | C24 | C26 | C28 | 180.0° | 179.9° |
| H30 | C24 | C26 | H32 | 0.0° | 0.1° |
| C25 | C27 | C28 | C26 | 0.1° | 0.4° |
| C25 | C27 | C28 | H33 | 180.0° | 180.0° |
| C25 | C27 | C28 | O16 | 180.0° | 179.9° |
| H31 | C25 | C27 | C28 | 179.9° | 180.0° |
| H31 | C25 | C27 | H33 | 0.2° | 0.0° |
| C26 | C28 | C27 | O16 | 179.9° | 179.7° |
| C26 | C28 | C27 | H33 | 179.9° | 179.6° |
| C26 | C28 | O16 | H34 | 180.0° | 90.0° |
| H32 | C26 | C28 | C27 | 179.9° | 179.8° |
| H32 | C26 | C28 | O16 | 0.0° | 0.1° |
| C27 | C28 | O16 | H34 | 0.1° | 89.7° |
| H33 | C27 | C28 | O16 | 0.0° | 0.1° |
| C29 | N6 | H35 | C21 | 180.0° | 180.0° |
| N6 | C29 | C30 | C31 | 121.3° | 120.0° |
| N6 | C29 | C30 | H36 | 120.2° | 120.0° |
| N6 | C29 | C31 | H36 | 119.8° | 120.0° |
| N6 | C29 | C30 | O17 | 135.6° | 0.0° |
| N6 | C29 | C31 | O18 | 166.3° | 65.0° |
| N6 | C29 | C31 | H37 | 73.8° | 175.0° |
| N6 | C29 | C31 | H38 | 46.3° | 54.9° |
| N6 | C29 | C30 | N7 | 44.4° | 180.0° |
| H35 | N6 | C29 | C30 | 117.6° | 25.0° |
| H35 | N6 | C29 | C31 | 3.5° | 95.0° |
| H35 | N6 | C29 | H36 | 122.7° | 145.0° |
| C30 | C29 | C31 | H36 | 118.5° | 120.0° |
| C29 | C30 | O17 | N7 | 179.9° | 180.0° |
| C30 | C29 | C31 | O18 | 44.6° | 55.0° |
| C30 | C29 | C31 | H37 | 164.6° | 65.0° |
| C30 | C29 | C31 | H38 | 75.3° | 175.0° |
| C29 | C30 | N7 | C32 | 179.9° | 180.0° |
| C29 | C30 | N7 | H40 | 0.1° | 0.0° |
| C30 | C29 | N6 | C21 | 62.5° | 155.0° |
| C31 | C29 | C30 | O17 | 103.2° | 120.0° |
| C29 | C31 | O18 | H37 | 120.0° | 120.0° |
| C29 | C31 | O18 | H38 | 120.0° | 120.0° |
| C29 | C31 | H37 | H38 | 120.1° | 120.0° |
| C29 | C31 | O18 | H39 | 180.0° | 180.0° |
| C31 | C29 | N6 | C21 | 176.5° | 85.0° |
| C31 | C29 | C30 | N7 | 76.9° | 60.0° |
| H36 | C29 | C30 | O17 | 15.3° | 120.0° |
| H36 | C29 | C31 | O18 | 73.9° | 175.0° |
| H36 | C29 | C31 | H37 | 46.0° | 55.0° |
| H36 | C29 | C31 | H38 | 166.1° | 65.0° |
| H36 | C29 | N6 | C21 | 57.2° | 35.0° |
| H36 | C29 | C30 | N7 | 164.6° | 60.0° |
| O17 | C30 | N7 | C32 | 0.0° | 0.0° |
| O17 | C30 | N7 | H40 | 180.0° | 180.0° |
| O18 | C31 | H37 | H38 | 120.1° | 120.0° |
| H37 | C31 | O18 | H39 | 60.0° | 60.0° |
| H38 | C31 | O18 | H39 | 60.0° | 60.0° |
| C32 | N7 | H40 | C30 | 180.0° | 180.0° |
| N7 | C32 | C33 | C34 | 121.4° | 120.0° |
| N7 | C32 | C33 | H41 | 120.2° | 120.0° |
| N7 | C32 | C34 | H41 | 119.7° | 120.0° |
| N7 | C32 | C33 | O19 | 151.0° | 0.0° |
| N7 | C32 | C34 | C35 | 46.6° | 65.0° |
| N7 | C32 | C34 | H42 | 73.4° | 55.0° |
| N7 | C32 | C34 | H43 | 166.6° | 175.0° |
| N7 | C32 | C33 | N8 | 29.2° | 180.0° |
| H40 | N7 | C32 | C33 | 112.1° | 25.0° |
| H40 | N7 | C32 | C34 | 9.1° | 95.0° |
| H40 | N7 | C32 | H41 | 128.2° | 145.0° |
| C33 | C32 | C34 | H41 | 118.5° | 120.0° |
| C32 | C33 | O19 | N8 | 179.8° | 180.0° |
| C33 | C32 | C34 | C35 | 168.4° | 175.0° |
| C33 | C32 | C34 | H42 | 48.4° | 65.0° |
| C33 | C32 | C34 | H43 | 71.6° | 55.0° |
| C32 | C33 | N8 | C38 | 179.8° | 180.0° |
| C32 | C33 | N8 | H47 | 0.3° | 0.0° |
| C33 | C32 | N7 | C30 | 67.9° | 155.0° |
| C34 | C32 | C33 | O19 | 87.6° | 120.0° |
| C32 | C34 | C35 | H42 | 120.0° | 120.1° |
| C32 | C34 | C35 | H43 | 120.0° | 120.0° |
| C32 | C34 | H42 | H43 | 120.0° | 120.0° |
| C32 | C34 | C35 | C36 | 178.6° | 175.0° |
| C32 | C34 | C35 | C37 | 56.4° | 64.9° |
| C32 | C34 | C35 | H44 | 62.5° | 55.0° |
| C34 | C32 | N7 | C30 | 170.9° | 85.0° |
| C34 | C32 | C33 | N8 | 92.2° | 60.0° |
| H41 | C32 | C33 | O19 | 30.8° | 120.0° |
| H41 | C32 | C34 | C35 | 73.1° | 55.0° |
| H41 | C32 | C34 | H42 | 166.9° | 175.0° |
| H41 | C32 | C34 | H43 | 46.9° | 65.0° |
| H41 | C32 | N7 | C30 | 51.8° | 35.0° |
| H41 | C32 | C33 | N8 | 149.3° | 60.0° |
| O19 | C33 | N8 | C38 | 0.1° | 0.1° |
| O19 | C33 | N8 | H47 | 179.9° | 180.0° |
| C35 | C34 | H42 | H43 | 120.0° | 119.9° |
| C34 | C35 | C36 | C37 | 121.1° | 120.1° |
| C34 | C35 | C36 | H44 | 118.9° | 120.0° |
| C34 | C35 | C37 | H44 | 118.8° | 119.9° |
| C34 | C35 | C36 | O20 | 31.8° | 0.0° |
| C34 | C35 | C36 | O21 | 148.2° | 179.9° |
| C34 | C35 | C37 | O22 | 117.8° | 0.1° |
| C34 | C35 | C37 | O23 | 62.1° | 180.0° |
| H42 | C34 | C35 | C36 | 61.4° | 55.0° |
| H42 | C34 | C35 | C37 | 176.4° | 175.0° |
| H42 | C34 | C35 | H44 | 57.5° | 65.1° |
| H43 | C34 | C35 | C36 | 58.6° | 65.0° |
| H43 | C34 | C35 | C37 | 63.6° | 55.0° |
| H43 | C34 | C35 | H44 | 177.5° | 175.0° |
| C36 | C35 | C37 | H44 | 120.0° | 120.0° |
| C35 | C36 | O20 | O21 | 180.0° | 180.0° |
| C36 | C35 | C37 | O22 | 121.0° | 120.0° |
| C36 | C35 | C37 | O23 | 59.1° | 59.9° |
| C35 | C36 | O21 | H45 | 180.0° | 180.0° |
| C37 | C35 | C36 | O20 | 152.9° | 120.0° |
| C37 | C35 | C36 | O21 | 27.1° | 60.0° |
| C35 | C37 | O22 | O23 | 179.9° | 180.0° |
| C35 | C37 | O23 | H46 | 179.9° | 180.0° |
| H44 | C35 | C36 | O20 | 87.1° | 120.0° |
| H44 | C35 | C36 | O21 | 92.9° | 60.0° |
| H44 | C35 | C37 | O22 | 1.0° | 120.0° |
| H44 | C35 | C37 | O23 | 179.1° | 60.0° |
| O20 | C36 | O21 | H45 | 0.0° | 0.1° |
| O22 | C37 | O23 | H46 | 0.0° | 0.0° |
| C38 | N8 | H47 | C33 | 180.0° | 180.0° |
| N8 | C38 | C39 | C40 | 121.3° | 120.0° |
| N8 | C38 | C39 | H48 | 120.3° | 120.0° |
| N8 | C38 | C40 | H48 | 119.9° | 120.0° |
| N8 | C38 | C39 | O24 | 141.8° | 0.0° |
| N8 | C38 | C40 | H49 | 180.0° | 60.0° |
| N8 | C38 | C40 | H50 | 60.0° | 180.0° |
| N8 | C38 | C40 | H51 | 60.0° | 59.9° |
| N8 | C38 | C39 | N9 | 38.2° | 179.9° |
| H47 | N8 | C38 | C39 | 117.1° | 25.0° |
| H47 | N8 | C38 | C40 | 3.9° | 95.0° |
| H47 | N8 | C38 | H48 | 123.1° | 145.0° |
| C39 | C38 | C40 | H48 | 118.5° | 120.0° |
| C38 | C39 | O24 | N9 | 180.0° | 179.9° |
| C39 | C38 | C40 | H49 | 58.4° | 60.1° |
| C39 | C38 | C40 | H50 | 178.4° | 60.0° |
| C39 | C38 | C40 | H51 | 61.7° | 180.0° |
| C38 | C39 | N9 | C41 | 180.0° | 180.0° |
| C38 | C39 | N9 | H52 | 0.0° | 0.1° |
| C39 | C38 | N8 | C33 | 62.8° | 155.0° |
| C40 | C38 | C39 | O24 | 97.0° | 120.0° |
| C38 | C40 | H49 | H50 | 120.0° | 120.1° |
| C38 | C40 | H49 | H51 | 120.0° | 119.9° |
| C38 | C40 | H50 | H51 | 120.0° | 120.0° |
| C40 | C38 | N8 | C33 | 176.2° | 85.0° |
| C40 | C38 | C39 | N9 | 83.0° | 59.9° |
| H48 | C38 | C39 | O24 | 21.5° | 120.0° |
| H48 | C38 | C40 | H49 | 60.2° | 179.9° |
| H48 | C38 | C40 | H50 | 59.8° | 60.0° |
| H48 | C38 | C40 | H51 | 179.8° | 60.0° |
| H48 | C38 | N8 | C33 | 56.9° | 35.0° |
| H48 | C38 | C39 | N9 | 158.5° | 60.1° |
| O24 | C39 | N9 | C41 | 0.0° | 0.1° |
| O24 | C39 | N9 | H52 | 179.9° | 180.0° |
| H49 | C40 | H50 | H51 | 120.0° | 120.0° |
| C41 | N9 | H52 | C39 | 180.0° | 179.9° |
| N9 | C41 | C42 | C43 | 121.3° | 120.0° |
| N9 | C41 | C42 | H53 | 120.2° | 120.0° |
| N9 | C41 | C43 | H53 | 119.8° | 120.0° |
| N9 | C41 | C42 | O25 | 154.4° | 8.0° |
| N9 | C41 | C43 | C44 | 55.3° | 55.6° |
| N9 | C41 | C43 | C45 | 64.6° | 64.5° |
| N9 | C41 | C43 | H54 | 175.3° | 175.6° |
| N9 | C41 | C42 | N10 | 25.6° | 172.0° |
| H52 | N9 | C41 | C42 | 88.5° | 95.1° |
| H52 | N9 | C41 | C43 | 32.6° | 24.9° |
| H52 | N9 | C41 | H53 | 151.9° | 145.0° |
| C42 | C41 | C43 | H53 | 118.5° | 120.0° |
| C41 | C42 | O25 | N10 | 180.0° | 180.0° |
| C42 | C41 | C43 | C44 | 66.4° | 64.4° |
| C42 | C41 | C43 | C45 | 173.7° | 175.6° |
| C42 | C41 | C43 | H54 | 53.6° | 55.6° |
| C41 | C42 | N10 | H63 | 180.0° | 5.1° |
| C41 | C42 | N10 | H64 | 0.0° | 175.0° |
| C42 | C41 | N9 | C39 | 91.5° | 85.1° |
| C43 | C41 | C42 | O25 | 84.2° | 112.0° |
| C41 | C43 | C44 | C45 | 120.0° | 120.0° |
| C41 | C43 | C44 | H54 | 120.0° | 120.0° |
| C41 | C43 | C45 | H54 | 120.1° | 119.9° |
| C41 | C43 | C44 | C46 | 174.5° | 172.5° |
| C41 | C43 | C44 | H55 | 65.5° | 67.5° |
| C41 | C43 | C44 | H56 | 54.5° | 52.6° |
| C41 | C43 | C45 | H57 | 180.0° | 180.0° |
| C41 | C43 | C45 | H58 | 60.0° | 60.0° |
| C41 | C43 | C45 | H59 | 60.0° | 60.1° |
| C43 | C41 | N9 | C39 | 147.4° | 154.9° |
| C43 | C41 | C42 | N10 | 95.8° | 68.0° |
| H53 | C41 | C42 | O25 | 34.2° | 127.9° |
| H53 | C41 | C43 | C44 | 175.1° | 175.6° |
| H53 | C41 | C43 | C45 | 55.2° | 55.6° |
| H53 | C41 | C43 | H54 | 64.9° | 64.4° |
| H53 | C41 | N9 | C39 | 28.2° | 34.9° |
| H53 | C41 | C42 | N10 | 145.8° | 52.0° |
| O25 | C42 | N10 | H63 | 0.0° | 174.9° |
| O25 | C42 | N10 | H64 | 180.0° | 5.0° |
| C44 | C43 | C45 | H54 | 120.0° | 120.0° |
| C43 | C44 | C46 | H55 | 120.0° | 120.0° |
| C43 | C44 | C46 | H56 | 120.0° | 120.0° |
| C43 | C44 | H55 | H56 | 120.0° | 120.1° |
| C44 | C43 | C45 | H57 | 60.1° | 60.0° |
| C44 | C43 | C45 | H58 | 179.9° | 180.0° |
| C44 | C43 | C45 | H59 | 59.9° | 60.0° |
| C43 | C44 | C46 | H60 | 180.0° | 60.0° |
| C43 | C44 | C46 | H61 | 60.0° | 60.0° |
| C43 | C44 | C46 | H62 | 60.0° | 180.0° |
| C45 | C43 | C44 | C46 | 65.5° | 67.5° |
| C45 | C43 | C44 | H55 | 54.5° | 52.6° |
| C45 | C43 | C44 | H56 | 174.5° | 172.6° |
| C43 | C45 | H57 | H58 | 120.0° | 120.0° |
| C43 | C45 | H57 | H59 | 120.0° | 119.9° |
| C43 | C45 | H58 | H59 | 120.0° | 120.0° |
| H54 | C43 | C44 | C46 | 54.5° | 52.5° |
| H54 | C43 | C44 | H55 | 174.6° | 172.6° |
| H54 | C43 | C44 | H56 | 65.4° | 67.4° |
| H54 | C43 | C45 | H57 | 59.9° | 60.0° |
| H54 | C43 | C45 | H58 | 60.1° | 60.0° |
| H54 | C43 | C45 | H59 | 179.9° | NaN° |
| C46 | C44 | H55 | H56 | 120.0° | 119.9° |
| C44 | C46 | H60 | H61 | 120.0° | 120.0° |
| C44 | C46 | H60 | H62 | 120.0° | 120.0° |
| C44 | C46 | H61 | H62 | 120.0° | 120.0° |
| H55 | C44 | C46 | H60 | 60.0° | 180.0° |
| H55 | C44 | C46 | H61 | 180.0° | 60.0° |
| H55 | C44 | C46 | H62 | 60.0° | 59.9° |
| H56 | C44 | C46 | H60 | 60.0° | 60.0° |
| H56 | C44 | C46 | H61 | 60.0° | 180.0° |
| H56 | C44 | C46 | H62 | NaN° | 60.0° |
| H57 | C45 | H58 | H59 | 120.0° | 120.0° |
| H60 | C46 | H61 | H62 | 120.0° | 120.0° |
| H63 | N10 | H64 | C42 | 180.0° | 180.0° |
