BVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.39Å | |
| C22 | O4 | sing | 1.45Å | 1.42Å | |
| O4 | C21 | sing | 1.35Å | 1.36Å | |
| C21 | N6 | sing | 1.35Å | 1.33Å | |
| C21 | O3 | doub | 1.22Å | 1.23Å | |
| N6 | C20 | sing | 1.46Å | 1.46Å | |
| C29 | C20 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| C19 | N5 | sing | 1.35Å | 1.34Å | |
| C35 | C34 | sing | 1.53Å | 1.50Å | |
| C35 | C36 | sing | 1.51Å | 1.52Å | |
| N7 | C32 | sing | 1.47Å | 1.48Å | |
| N7 | C33 | sing | 1.47Å | 1.48Å | |
| N5 | C14 | sing | 1.47Å | 1.47Å | |
| C34 | N8 | sing | 1.47Å | 1.46Å | |
| C36 | O5 | doub | 1.21Å | 1.24Å | |
| C36 | O6 | sing | 1.34Å | 1.25Å | |
| C33 | N8 | sing | 1.47Å | 1.47Å | |
| C33 | O7 | sing | 1.44Å | 1.50Å | |
| C33 | S1 | sing | 1.83Å | 1.76Å | |
| O7 | C38 | sing | 1.43Å | 1.49Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| O9 | C39 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| S1 | C37 | sing | 1.83Å | 1.76Å | |
| O1 | C15 | doub | 1.21Å | 1.23Å | |
| C9 | C12 | sing | 1.47Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.34Å | Aromatic |
| C38 | C39 | sing | 1.55Å | 1.53Å | |
| C38 | C37 | sing | 1.57Å | 1.51Å | |
| C12 | C11 | doub | 1.34Å | 1.33Å | Aromatic |
| C15 | N4 | sing | 1.35Å | 1.34Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.57Å | 1.54Å | |
| O8 | C37 | sing | 1.43Å | 1.45Å | |
| O8 | C40 | sing | 1.43Å | 1.41Å | |
| C10 | C5 | sing | 1.39Å | 1.33Å | Aromatic |
| C10 | N3 | sing | 1.38Å | 1.33Å | Aromatic |
| C11 | N3 | sing | 1.37Å | 1.33Å | Aromatic |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| N4 | C16 | sing | 1.46Å | 1.47Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| O12 | P1 | doub | 1.48Å | 1.49Å | |
| C41 | O10 | sing | 1.43Å | 1.43Å | |
| O10 | P1 | sing | 1.61Å | 1.64Å | |
| O11 | P1 | sing | 1.61Å | 1.61Å | |
| P1 | O13 | sing | 1.61Å | 1.57Å | |
| O13 | P2 | sing | 1.61Å | 1.62Å | |
| O15 | P2 | doub | 1.48Å | 1.48Å | |
| P2 | O14 | sing | 1.61Å | 1.60Å | |
| P2 | O16 | sing | 1.61Å | 1.60Å | |
| O16 | C42 | sing | 1.43Å | 1.43Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| O17 | C43 | sing | 1.44Å | 1.47Å | |
| O17 | C46 | sing | 1.44Å | 1.45Å | |
| C43 | C44 | sing | 1.54Å | 1.54Å | |
| C47 | N2 | doub | 1.32Å | 1.39Å | Aromatic |
| C47 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N9 | sing | 1.37Å | 1.31Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.33Å | Aromatic |
| C46 | N9 | sing | 1.46Å | 1.46Å | |
| C46 | C45 | sing | 1.54Å | 1.51Å | |
| C3 | C2 | sing | 1.40Å | 1.33Å | Aromatic |
| C3 | N11 | sing | 1.38Å | 1.34Å | |
| C44 | O18 | sing | 1.43Å | 1.43Å | |
| C44 | C45 | sing | 1.55Å | 1.52Å | |
| N9 | C4 | sing | 1.36Å | 1.32Å | Aromatic |
| C2 | N10 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | N10 | doub | 1.30Å | 1.33Å | Aromatic |
| C45 | O19 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| N7 | H36 | sing | 1.01Å | 1.00Å | |
| N8 | H38 | sing | 1.01Å | 1.00Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| O6 | H44 | sing | 0.97Å | 0.95Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C38 | H46 | sing | 1.09Å | 1.10Å | |
| C39 | H47 | sing | 1.09Å | 1.10Å | |
| O9 | H48 | sing | 0.97Å | 0.95Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| O11 | H52 | sing | 0.97Å | 0.95Å | |
| O14 | H53 | sing | 0.97Å | 0.95Å | |
| C42 | H54 | sing | 1.09Å | 1.10Å | |
| C42 | H55 | sing | 1.09Å | 1.10Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| C44 | H57 | sing | 1.09Å | 1.10Å | |
| O18 | H58 | sing | 0.97Å | 0.95Å | |
| C45 | H59 | sing | 1.09Å | 1.10Å | |
| O19 | H60 | sing | 0.97Å | 0.95Å | |
| C46 | H61 | sing | 1.09Å | 1.10Å | |
| C47 | H62 | sing | 1.08Å | 1.08Å | |
| N11 | H63 | sing | 0.97Å | 1.00Å | |
| N11 | H64 | sing | 0.97Å | 1.00Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 119.1° | 120.0° |
| C25 | C26 | C27 | 120.2° | 120.0° |
| C26 | C25 | H25 | 120.4° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C25 | C24 | C23 | 121.1° | 120.0° |
| C25 | C24 | H24 | 119.4° | 120.0° |
| C24 | C25 | H25 | 120.4° | 120.0° |
| C26 | C27 | C28 | 120.2° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C26 | C27 | H27 | 119.9° | 120.0° |
| C24 | C23 | C28 | 119.5° | 120.0° |
| C24 | C23 | C22 | 119.5° | 120.0° |
| C23 | C24 | H24 | 119.4° | 120.0° |
| C27 | C28 | C23 | 119.8° | 120.0° |
| C28 | C27 | H27 | 119.9° | 120.0° |
| C27 | C28 | H28 | 120.1° | 120.0° |
| C28 | C23 | C22 | 120.9° | 120.0° |
| C23 | C28 | H28 | 120.1° | 120.0° |
| C23 | C22 | O4 | 109.9° | 109.5° |
| C23 | C22 | H22 | 109.4° | 109.4° |
| C23 | C22 | H23 | 109.4° | 109.5° |
| C22 | O4 | C21 | 109.7° | 117.0° |
| O4 | C22 | H22 | 109.4° | 109.5° |
| O4 | C22 | H23 | 109.4° | 109.5° |
| O4 | C21 | N6 | 119.0° | 120.0° |
| O4 | C21 | O3 | 120.8° | 120.0° |
| N6 | C21 | O3 | 120.2° | 119.9° |
| C21 | N6 | C20 | 123.8° | 120.0° |
| C21 | N6 | H21 | 118.1° | 119.9° |
| N6 | C20 | C29 | 104.6° | 109.5° |
| N6 | C20 | C19 | 109.2° | 109.4° |
| N6 | C20 | H20 | 111.0° | 109.4° |
| C20 | N6 | H21 | 118.1° | 120.0° |
| C20 | C29 | C30 | 109.9° | 109.5° |
| C29 | C20 | C19 | 111.9° | 109.5° |
| C29 | C20 | H20 | 110.1° | 109.5° |
| C20 | C29 | H29 | 109.3° | 109.5° |
| C20 | C29 | H30 | 109.4° | 109.5° |
| C29 | C30 | C31 | 100.0° | 109.5° |
| C30 | C29 | H29 | 109.4° | 109.4° |
| C30 | C29 | H30 | 109.3° | 109.5° |
| C29 | C30 | H31 | 111.8° | 109.4° |
| C29 | C30 | H32 | 111.8° | 109.5° |
| C20 | C19 | O2 | 121.0° | 120.0° |
| C20 | C19 | N5 | 115.2° | 120.0° |
| C19 | C20 | H20 | 109.9° | 109.4° |
| C30 | C31 | C32 | 106.8° | 109.4° |
| C31 | C30 | H31 | 111.8° | 109.5° |
| C31 | C30 | H32 | 111.8° | 109.5° |
| C30 | C31 | H33 | 110.1° | 109.5° |
| C30 | C31 | H34 | 110.1° | 109.5° |
| C31 | C32 | N7 | 105.7° | 109.4° |
| C32 | C31 | H33 | 110.1° | 109.5° |
| C32 | C31 | H34 | 110.2° | 109.5° |
| C31 | C32 | H35 | 110.4° | 109.4° |
| C31 | C32 | H37 | 110.4° | 109.5° |
| O2 | C19 | N5 | 123.8° | 120.0° |
| C19 | N5 | C14 | 121.1° | 120.0° |
| C19 | N5 | H19 | 119.4° | 120.0° |
| C34 | C35 | C36 | 101.1° | 109.5° |
| C35 | C34 | N8 | 105.5° | 109.5° |
| C35 | C34 | H40 | 110.5° | 109.5° |
| C35 | C34 | H41 | 110.4° | 109.5° |
| C34 | C35 | H42 | 111.5° | 109.4° |
| C34 | C35 | H43 | 111.5° | 109.5° |
| C35 | C36 | O5 | 117.5° | 120.0° |
| C35 | C36 | O6 | 117.0° | 120.0° |
| C36 | C35 | H42 | 111.5° | 109.5° |
| C36 | C35 | H43 | 111.5° | 109.5° |
| C32 | N7 | C33 | 108.9° | 111.0° |
| N7 | C32 | H35 | 110.4° | 109.5° |
| C32 | N7 | H36 | 109.6° | 111.0° |
| N7 | C32 | H37 | 110.4° | 109.5° |
| N7 | C33 | N8 | 102.9° | 110.4° |
| N7 | C33 | O7 | 126.2° | 110.4° |
| N7 | C33 | S1 | 96.7° | 110.4° |
| C33 | N7 | H36 | 109.6° | 110.9° |
| N5 | C14 | C13 | 112.8° | 109.5° |
| N5 | C14 | C15 | 108.0° | 109.5° |
| N5 | C14 | H10 | 110.8° | 109.4° |
| C14 | N5 | H19 | 119.4° | 120.0° |
| C34 | N8 | C33 | 102.3° | 111.0° |
| C34 | N8 | H38 | 111.2° | 111.0° |
| N8 | C34 | H40 | 110.5° | 109.4° |
| N8 | C34 | H41 | 110.5° | 109.5° |
| O5 | C36 | O6 | 125.5° | 120.0° |
| C36 | O6 | H44 | 109.5° | 117.0° |
| N8 | C33 | O7 | 109.4° | 110.5° |
| N8 | C33 | S1 | 126.1° | 110.4° |
| C33 | N8 | H38 | 111.2° | 111.0° |
| O7 | C33 | S1 | 97.4° | 104.6° |
| C33 | O7 | C38 | 103.1° | 113.6° |
| C33 | S1 | C37 | 99.5° | 96.0° |
| O7 | C38 | C39 | 113.3° | 108.0° |
| O7 | C38 | C37 | 106.3° | 108.1° |
| O7 | C38 | H46 | 112.2° | 112.8° |
| C13 | C14 | C15 | 105.0° | 109.5° |
| C14 | C13 | C12 | 105.5° | 109.5° |
| C14 | C13 | H8 | 110.5° | 109.5° |
| C14 | C13 | H9 | 110.4° | 109.4° |
| C13 | C14 | H10 | 110.1° | 109.5° |
| C14 | C15 | O1 | 121.2° | 120.0° |
| C14 | C15 | N4 | 113.4° | 120.0° |
| C15 | C14 | H10 | 110.1° | 109.5° |
| C7 | C8 | C9 | 120.4° | 119.7° |
| C8 | C7 | C6 | 118.7° | 120.6° |
| C8 | C7 | H4 | 120.6° | 119.7° |
| C7 | C8 | H5 | 119.8° | 120.1° |
| C8 | C9 | C12 | 132.4° | 134.0° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C9 | C8 | H5 | 119.8° | 120.1° |
| C13 | C12 | C9 | 127.8° | 126.5° |
| C13 | C12 | C11 | 122.9° | 126.5° |
| C12 | C13 | H8 | 110.5° | 109.5° |
| C12 | C13 | H9 | 110.5° | 109.5° |
| O9 | C39 | C38 | 109.4° | 110.8° |
| O9 | C39 | C40 | 110.6° | 111.5° |
| O9 | C39 | H47 | 112.0° | 110.9° |
| C39 | O9 | H48 | 109.5° | 114.0° |
| C7 | C6 | C5 | 118.5° | 120.6° |
| C7 | C6 | H3 | 120.7° | 119.7° |
| C6 | C7 | H4 | 120.6° | 119.7° |
| S1 | C37 | C38 | 100.5° | 100.9° |
| S1 | C37 | O8 | 114.3° | 109.6° |
| S1 | C37 | H45 | 109.9° | 113.2° |
| O1 | C15 | N4 | 125.3° | 120.0° |
| C12 | C9 | C10 | 106.8° | 106.0° |
| C9 | C12 | C11 | 109.3° | 107.0° |
| C9 | C10 | C5 | 121.2° | 119.3° |
| C9 | C10 | N3 | 108.2° | 107.2° |
| C39 | C38 | C37 | 100.7° | 100.6° |
| C38 | C39 | C40 | 103.8° | 102.2° |
| C39 | C38 | H46 | 111.7° | 113.0° |
| C38 | C39 | H47 | 110.4° | 110.7° |
| C38 | C37 | O8 | 103.5° | 105.8° |
| C38 | C37 | H45 | 113.4° | 113.4° |
| C37 | C38 | H46 | 112.0° | 113.5° |
| C12 | C11 | N3 | 107.2° | 110.0° |
| C12 | C11 | H7 | 126.4° | 125.0° |
| C15 | N4 | C16 | 123.0° | 120.0° |
| C15 | N4 | H11 | 118.5° | 120.0° |
| C6 | C5 | C10 | 120.4° | 119.8° |
| C6 | C5 | H2 | 119.8° | 120.1° |
| C5 | C6 | H3 | 120.8° | 119.7° |
| C39 | C40 | O8 | 102.5° | 107.4° |
| C39 | C40 | C41 | 111.1° | 109.9° |
| C40 | C39 | H47 | 110.3° | 110.4° |
| C39 | C40 | H49 | 111.7° | 109.9° |
| C37 | O8 | C40 | 99.0° | 110.2° |
| O8 | C37 | H45 | 114.4° | 113.0° |
| O8 | C40 | C41 | 105.3° | 109.9° |
| O8 | C40 | H49 | 113.8° | 109.8° |
| C5 | C10 | N3 | 130.6° | 133.5° |
| C10 | C5 | H2 | 119.8° | 120.1° |
| C10 | N3 | C11 | 108.5° | 109.9° |
| C10 | N3 | H6 | 125.8° | 125.1° |
| C11 | N3 | H6 | 125.7° | 125.0° |
| N3 | C11 | H7 | 126.4° | 125.0° |
| C40 | C41 | O10 | 110.9° | 109.5° |
| C41 | C40 | H49 | 111.8° | 109.9° |
| C40 | C41 | H50 | 109.1° | 109.5° |
| C40 | C41 | H51 | 109.1° | 109.5° |
| N4 | C16 | C18 | 109.8° | 109.5° |
| N4 | C16 | C17 | 109.0° | 109.5° |
| C16 | N4 | H11 | 118.5° | 120.0° |
| N4 | C16 | H12 | 110.3° | 109.5° |
| C18 | C16 | C17 | 108.8° | 109.5° |
| C18 | C16 | H12 | 109.6° | 109.5° |
| C16 | C18 | H16 | 109.5° | 109.5° |
| C16 | C18 | H17 | 109.5° | 109.5° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| C17 | C16 | H12 | 109.4° | 109.4° |
| C16 | C17 | H13 | 109.5° | 109.4° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.5° | 109.5° |
| O12 | P1 | O10 | 112.9° | 109.5° |
| O12 | P1 | O11 | 114.0° | 109.4° |
| O12 | P1 | O13 | 114.8° | 109.4° |
| C41 | O10 | P1 | 121.9° | 123.0° |
| O10 | C41 | H50 | 109.1° | 109.5° |
| O10 | C41 | H51 | 109.1° | 109.4° |
| O10 | P1 | O11 | 103.2° | 109.5° |
| O10 | P1 | O13 | 106.1° | 109.5° |
| O11 | P1 | O13 | 104.7° | 109.5° |
| P1 | O11 | H52 | 109.5° | 114.0° |
| P1 | O13 | P2 | 119.7° | 134.0° |
| O13 | P2 | O15 | 113.5° | 109.5° |
| O13 | P2 | O14 | 99.6° | 109.5° |
| O13 | P2 | O16 | 104.1° | 109.5° |
| O15 | P2 | O14 | 116.2° | 109.4° |
| O15 | P2 | O16 | 111.4° | 109.4° |
| O14 | P2 | O16 | 110.9° | 109.5° |
| P2 | O14 | H53 | 109.5° | 114.0° |
| P2 | O16 | C42 | 117.1° | 123.0° |
| O16 | C42 | C43 | 110.3° | 109.5° |
| O16 | C42 | H54 | 109.3° | 109.5° |
| O16 | C42 | H55 | 109.3° | 109.5° |
| C42 | C43 | O17 | 107.3° | 110.3° |
| C42 | C43 | C44 | 111.0° | 110.4° |
| C43 | C42 | H54 | 109.3° | 109.4° |
| C43 | C42 | H55 | 109.3° | 109.5° |
| C42 | C43 | H56 | 110.4° | 110.3° |
| C43 | O17 | C46 | 107.2° | 105.3° |
| O17 | C43 | C44 | 106.6° | 104.8° |
| O17 | C43 | H56 | 111.3° | 110.5° |
| O17 | C46 | N9 | 110.1° | 110.4° |
| O17 | C46 | C45 | 106.0° | 104.8° |
| O17 | C46 | H61 | 109.9° | 110.4° |
| C43 | C44 | O18 | 110.1° | 110.5° |
| C43 | C44 | C45 | 103.5° | 104.0° |
| C44 | C43 | H56 | 110.2° | 110.4° |
| C43 | C44 | H57 | 110.4° | 110.5° |
| N2 | C47 | N1 | 118.9° | 122.5° |
| C47 | N2 | C1 | 119.0° | 120.6° |
| N2 | C47 | H62 | 120.6° | 118.8° |
| C47 | N1 | C3 | 118.4° | 121.2° |
| N1 | C47 | H62 | 120.6° | 118.8° |
| N2 | C1 | N9 | 129.9° | 134.9° |
| N2 | C1 | C2 | 121.5° | 119.1° |
| N1 | C3 | C2 | 121.6° | 118.5° |
| N1 | C3 | N11 | 121.3° | 120.7° |
| N9 | C1 | C2 | 108.5° | 106.1° |
| C1 | N9 | C46 | 119.7° | 126.3° |
| C1 | N9 | C4 | 108.6° | 107.4° |
| C1 | C2 | C3 | 120.5° | 118.2° |
| C1 | C2 | N10 | 107.3° | 107.1° |
| N9 | C46 | C45 | 111.9° | 110.4° |
| C46 | N9 | C4 | 131.7° | 126.3° |
| N9 | C46 | H61 | 109.7° | 110.3° |
| C46 | C45 | C44 | 101.3° | 104.1° |
| C46 | C45 | O19 | 109.4° | 110.5° |
| C46 | C45 | H59 | 111.0° | 110.6° |
| C45 | C46 | H61 | 109.1° | 110.5° |
| C2 | C3 | N11 | 117.1° | 120.8° |
| C3 | C2 | N10 | 132.1° | 134.7° |
| C3 | N11 | H63 | 109.5° | 120.0° |
| C3 | N11 | H64 | 109.5° | 120.0° |
| O18 | C44 | C45 | 109.7° | 110.6° |
| O18 | C44 | H57 | 112.1° | 110.5° |
| C44 | O18 | H58 | 109.5° | 114.0° |
| C44 | C45 | O19 | 111.6° | 110.5° |
| C45 | C44 | H57 | 110.7° | 110.7° |
| C44 | C45 | H59 | 110.9° | 110.5° |
| N9 | C4 | N10 | 107.5° | 110.0° |
| N9 | C4 | H1 | 126.2° | 125.0° |
| C2 | N10 | C4 | 108.0° | 109.5° |
| N10 | C4 | H1 | 126.2° | 125.0° |
| O19 | C45 | H59 | 112.2° | 110.4° |
| C45 | O19 | H60 | 109.5° | 114.1° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.4° | 109.4° |
| H22 | C22 | H23 | 109.4° | 109.5° |
| H29 | C29 | H30 | 109.5° | 109.4° |
| H31 | C30 | H32 | 109.4° | 109.5° |
| H33 | C31 | H34 | 109.5° | 109.5° |
| H35 | C32 | H37 | 109.5° | 109.5° |
| H40 | C34 | H41 | 109.4° | 109.4° |
| H42 | C35 | H43 | 109.5° | 109.5° |
| H50 | C41 | H51 | 109.5° | 109.5° |
| H54 | C42 | H55 | 109.5° | 109.4° |
| H63 | N11 | H64 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.3° | 0.0° |
| C25 | C26 | C27 | C28 | 0.7° | 0.1° |
| C26 | C25 | C24 | H24 | 179.6° | 180.0° |
| C25 | C26 | C27 | H27 | 179.3° | 180.0° |
| C24 | C25 | C26 | C27 | 0.8° | 0.1° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 0.2° | 0.0° |
| C25 | C24 | C23 | C22 | 179.9° | 179.7° |
| C24 | C25 | C26 | H26 | 179.2° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.1° | 0.1° |
| C27 | C26 | C25 | H25 | 179.2° | 180.0° |
| C26 | C27 | C28 | H28 | 179.9° | 179.7° |
| C24 | C23 | C28 | C27 | 0.3° | 0.1° |
| C24 | C23 | C28 | C22 | 179.7° | 179.8° |
| C24 | C23 | C22 | O4 | 144.9° | 89.8° |
| C24 | C23 | C22 | H22 | 95.0° | 150.3° |
| C24 | C23 | C22 | H23 | 24.8° | 30.3° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C23 | C28 | H28 | 179.6° | 179.7° |
| C27 | C28 | C23 | H28 | 180.0° | 179.6° |
| C27 | C28 | C23 | C22 | 180.0° | 179.7° |
| C28 | C27 | C26 | H26 | 179.3° | 179.9° |
| C28 | C23 | C22 | O4 | 34.8° | 90.0° |
| C28 | C23 | C22 | H22 | 85.3° | 30.0° |
| C28 | C23 | C22 | H23 | 154.9° | 150.0° |
| C28 | C23 | C24 | H24 | 179.8° | 180.0° |
| C23 | C28 | C27 | H27 | 179.9° | 180.0° |
| C23 | C22 | O4 | H22 | 120.1° | 120.0° |
| C23 | C22 | O4 | H23 | 120.1° | 120.0° |
| C23 | C22 | O4 | C21 | 148.6° | 180.0° |
| C23 | C22 | H22 | H23 | 119.8° | 120.0° |
| C22 | C23 | C24 | H24 | 0.1° | 0.3° |
| C22 | C23 | C28 | H28 | 0.0° | 0.1° |
| C22 | O4 | C21 | N6 | 169.3° | 180.0° |
| C22 | O4 | C21 | O3 | 10.4° | 0.0° |
| O4 | C22 | H22 | H23 | 119.8° | 120.0° |
| O4 | C21 | N6 | O3 | 179.7° | 180.0° |
| O4 | C21 | N6 | C20 | 179.7° | 180.0° |
| O4 | C21 | N6 | H21 | 0.3° | 0.0° |
| C21 | O4 | C22 | H22 | 28.5° | 60.0° |
| C21 | O4 | C22 | H23 | 91.3° | 60.0° |
| C21 | N6 | C20 | H21 | 180.0° | 179.9° |
| C21 | N6 | C20 | C29 | 162.9° | 60.0° |
| C21 | N6 | C20 | C19 | 77.1° | 60.1° |
| C21 | N6 | C20 | H20 | 44.2° | 180.0° |
| O3 | C21 | N6 | C20 | 0.7° | 0.1° |
| O3 | C21 | N6 | H21 | 179.3° | 180.0° |
| N6 | C20 | C29 | C19 | 118.1° | 120.0° |
| N6 | C20 | C29 | H20 | 119.3° | 120.0° |
| N6 | C20 | C29 | C30 | 158.9° | 65.0° |
| N6 | C20 | C19 | H20 | 122.0° | 119.9° |
| N6 | C20 | C19 | O2 | 73.4° | 20.1° |
| N6 | C20 | C19 | N5 | 105.3° | 160.0° |
| N6 | C20 | C29 | H29 | 81.1° | 55.0° |
| N6 | C20 | C29 | H30 | 38.8° | 175.0° |
| C20 | C29 | C30 | H29 | 120.0° | 120.0° |
| C20 | C29 | C30 | H30 | 120.1° | 120.1° |
| C29 | C20 | C19 | H20 | 122.7° | 120.1° |
| C20 | C29 | C30 | C31 | 174.0° | 180.0° |
| C29 | C20 | C19 | O2 | 42.0° | 100.0° |
| C29 | C20 | C19 | N5 | 139.3° | 80.0° |
| C29 | C20 | N6 | H21 | 17.1° | 120.0° |
| C20 | C29 | H29 | H30 | 119.8° | 120.1° |
| C20 | C29 | C30 | H31 | 55.6° | 60.0° |
| C20 | C29 | C30 | H32 | 67.5° | 60.0° |
| C30 | C29 | C20 | C19 | 40.7° | 175.0° |
| C29 | C30 | C31 | H31 | 118.5° | 119.9° |
| C29 | C30 | C31 | H32 | 118.4° | 120.0° |
| C29 | C30 | C31 | C32 | 178.0° | 180.0° |
| C30 | C29 | C20 | H20 | 81.9° | 55.0° |
| C30 | C29 | H29 | H30 | 119.8° | 119.9° |
| C29 | C30 | H31 | H32 | 124.4° | 120.0° |
| C29 | C30 | C31 | H33 | 58.4° | 60.0° |
| C29 | C30 | C31 | H34 | 62.4° | 60.0° |
| C20 | C19 | O2 | N5 | 178.6° | 180.0° |
| C20 | C19 | N5 | C14 | 177.9° | 179.9° |
| C20 | C19 | N5 | H19 | 2.1° | 0.0° |
| C19 | C20 | N6 | H21 | 102.9° | 120.0° |
| C19 | C20 | C29 | H29 | 160.7° | 65.0° |
| C19 | C20 | C29 | H30 | 79.3° | 55.0° |
| C30 | C31 | C32 | H33 | 119.6° | 120.0° |
| C30 | C31 | C32 | H34 | 119.6° | 120.0° |
| C30 | C31 | C32 | N7 | 176.1° | 180.0° |
| C31 | C30 | C29 | H29 | 65.9° | 60.0° |
| C31 | C30 | C29 | H30 | 54.0° | 59.9° |
| C31 | C30 | H31 | H32 | 124.5° | 120.0° |
| C30 | C31 | H33 | H34 | 121.2° | 120.0° |
| C30 | C31 | C32 | H35 | 56.7° | 60.0° |
| C30 | C31 | C32 | H37 | 64.5° | 60.0° |
| C31 | C32 | N7 | H35 | 119.4° | 119.9° |
| C31 | C32 | N7 | H37 | 119.4° | 120.0° |
| C31 | C32 | N7 | C33 | 176.2° | 180.0° |
| C32 | C31 | C30 | H31 | 63.5° | 60.1° |
| C32 | C31 | C30 | H32 | 59.6° | 60.0° |
| C32 | C31 | H33 | H34 | 121.2° | 120.0° |
| C31 | C32 | H35 | H37 | 121.8° | 120.0° |
| C31 | C32 | N7 | H36 | 56.2° | 56.1° |
| O2 | C19 | N5 | C14 | 3.4° | 0.0° |
| O2 | C19 | N5 | H19 | 176.6° | 180.0° |
| O2 | C19 | C20 | H20 | 164.7° | 140.0° |
| C19 | N5 | C14 | H19 | 180.0° | 179.9° |
| C19 | N5 | C14 | C13 | 152.1° | 155.0° |
| C19 | N5 | C14 | C15 | 92.4° | 85.0° |
| C19 | N5 | C14 | H10 | 28.3° | 35.0° |
| N5 | C19 | C20 | H20 | 16.6° | 40.1° |
| C34 | C35 | C36 | H42 | 118.6° | 120.0° |
| C34 | C35 | C36 | H43 | 118.6° | 120.0° |
| C35 | C34 | N8 | H40 | 119.4° | 120.0° |
| C35 | C34 | N8 | H41 | 119.4° | 120.1° |
| C34 | C35 | C36 | O5 | 120.0° | 0.0° |
| C34 | C35 | C36 | O6 | 57.3° | 180.0° |
| C35 | C34 | N8 | C33 | 147.3° | 179.9° |
| C35 | C34 | N8 | H38 | 93.9° | 55.9° |
| C35 | C34 | H40 | H41 | 121.8° | 120.0° |
| C34 | C35 | H42 | H43 | 123.9° | 120.0° |
| C36 | C35 | C34 | N8 | 91.4° | 180.0° |
| C35 | C36 | O5 | O6 | 177.0° | 180.0° |
| C36 | C35 | C34 | H40 | 149.2° | 60.0° |
| C36 | C35 | C34 | H41 | 28.0° | 60.0° |
| C36 | C35 | H42 | H43 | 123.9° | 120.0° |
| C35 | C36 | O6 | H44 | 177.1° | 179.9° |
| C32 | N7 | C33 | H36 | 119.9° | 123.9° |
| C32 | N7 | C33 | N8 | 129.8° | 59.3° |
| C32 | N7 | C33 | O7 | 104.0° | 178.2° |
| C32 | N7 | C33 | S1 | 0.3° | 63.0° |
| N7 | C32 | C31 | H33 | 64.3° | 60.1° |
| N7 | C32 | C31 | H34 | 56.5° | 60.0° |
| N7 | C32 | H35 | H37 | 121.7° | 120.1° |
| N7 | C33 | N8 | C34 | 107.1° | 61.8° |
| N7 | C33 | N8 | O7 | 136.4° | 122.4° |
| N7 | C33 | N8 | S1 | 108.4° | 122.3° |
| N7 | C33 | O7 | S1 | 104.0° | 118.8° |
| N7 | C33 | O7 | C38 | 156.9° | 147.9° |
| N7 | C33 | S1 | C37 | 157.5° | 122.8° |
| C33 | N7 | C32 | H35 | 64.4° | 60.1° |
| N7 | C33 | N8 | H38 | 134.1° | 174.2° |
| C33 | N7 | C32 | H37 | 56.7° | 60.0° |
| N5 | C14 | C13 | C15 | 117.3° | 120.0° |
| N5 | C14 | C13 | H10 | 124.2° | 119.9° |
| N5 | C14 | C15 | H10 | 121.1° | 119.9° |
| N5 | C14 | C13 | C12 | 151.0° | 65.0° |
| N5 | C14 | C15 | O1 | 31.4° | 0.0° |
| N5 | C14 | C15 | N4 | 146.0° | 180.0° |
| N5 | C14 | C13 | H8 | 31.6° | 175.0° |
| N5 | C14 | C13 | H9 | 89.6° | 55.0° |
| C34 | N8 | C33 | H38 | 118.8° | 124.0° |
| C34 | N8 | C33 | O7 | 29.3° | 60.6° |
| C34 | N8 | C33 | S1 | 144.5° | 175.9° |
| N8 | C34 | H40 | H41 | 121.9° | 120.0° |
| N8 | C34 | C35 | H42 | 149.9° | 60.0° |
| N8 | C34 | C35 | H43 | 27.2° | 60.0° |
| O5 | C36 | C35 | H42 | 121.4° | 120.0° |
| O5 | C36 | C35 | H43 | 1.4° | 120.0° |
| O5 | C36 | O6 | H44 | 0.0° | 0.0° |
| O6 | C36 | C35 | H42 | 61.3° | 60.0° |
| O6 | C36 | C35 | H43 | 175.9° | 60.0° |
| N8 | C33 | O7 | S1 | 132.5° | 118.8° |
| N8 | C33 | O7 | C38 | 79.6° | 89.7° |
| N8 | C33 | S1 | C37 | 91.1° | 114.8° |
| N8 | C33 | N7 | H36 | 110.3° | 176.7° |
| C33 | N8 | C34 | H40 | 27.9° | 59.9° |
| C33 | N8 | C34 | H41 | 93.4° | 60.1° |
| O7 | C33 | S1 | C37 | 29.5° | 4.0° |
| C33 | O7 | C38 | C39 | 170.1° | 153.7° |
| C33 | O7 | C38 | C37 | 60.5° | 45.7° |
| O7 | C33 | N7 | H36 | 15.9° | 54.3° |
| O7 | C33 | N8 | H38 | 89.5° | 63.3° |
| C33 | O7 | C38 | H46 | 62.2° | 80.6° |
| S1 | C33 | O7 | C38 | 52.9° | 29.2° |
| C33 | S1 | C37 | C38 | 2.2° | 18.2° |
| C33 | S1 | C37 | O8 | 108.0° | 93.2° |
| S1 | C33 | N7 | H36 | 120.2° | 60.9° |
| S1 | C33 | N8 | H38 | 25.7° | 51.9° |
| C33 | S1 | C37 | H45 | 121.9° | 139.7° |
| O7 | C38 | C39 | O9 | 8.6° | 39.2° |
| O7 | C38 | C37 | S1 | 34.5° | 37.0° |
| O7 | C38 | C39 | C37 | 113.1° | 113.2° |
| O7 | C38 | C39 | H46 | 127.9° | 125.5° |
| O7 | C38 | C37 | H46 | 122.9° | 125.9° |
| O7 | C38 | C39 | C40 | 109.5° | 79.7° |
| O7 | C38 | C37 | O8 | 83.8° | 77.1° |
| O7 | C38 | C37 | H45 | 151.6° | 158.4° |
| O7 | C38 | C39 | H47 | 132.3° | 162.7° |
| C13 | C14 | C15 | H10 | 118.4° | 120.0° |
| C14 | C13 | C12 | H8 | 119.4° | 120.0° |
| C14 | C13 | C12 | H9 | 119.4° | 120.0° |
| C13 | C14 | C15 | O1 | 151.9° | 120.0° |
| C14 | C13 | C12 | C9 | 29.4° | 85.0° |
| C14 | C13 | C12 | C11 | 148.0° | 95.2° |
| C13 | C14 | C15 | N4 | 25.5° | 60.0° |
| C14 | C13 | H8 | H9 | 121.8° | 119.9° |
| C13 | C14 | N5 | H19 | 27.9° | 25.1° |
| C15 | C14 | C13 | C12 | 91.7° | 175.0° |
| C14 | C15 | O1 | N4 | 177.0° | 180.0° |
| C14 | C15 | N4 | C16 | 179.0° | 180.0° |
| C15 | C14 | C13 | H8 | 148.9° | 54.9° |
| C15 | C14 | C13 | H9 | 27.7° | 65.0° |
| C14 | C15 | N4 | H11 | 1.0° | 0.0° |
| C15 | C14 | N5 | H19 | 87.6° | 95.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| C8 | C9 | C12 | C13 | 2.0° | 0.1° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C9 | C12 | C10 | 179.1° | 179.7° |
| C8 | C9 | C12 | C11 | 179.7° | 179.9° |
| C8 | C9 | C10 | C5 | 0.1° | 0.6° |
| C8 | C9 | C10 | N3 | 179.9° | 180.0° |
| C9 | C8 | C7 | H4 | 179.8° | 180.0° |
| C13 | C12 | C9 | C11 | 177.6° | 179.8° |
| C13 | C12 | C9 | C10 | 178.9° | 179.8° |
| C13 | C12 | C11 | N3 | 179.1° | 179.8° |
| C13 | C12 | C11 | H7 | 0.9° | 0.0° |
| C12 | C13 | H8 | H9 | 121.9° | 120.1° |
| C12 | C13 | C14 | H10 | 26.8° | 55.0° |
| O9 | C39 | C38 | C40 | 118.1° | 119.0° |
| O9 | C39 | C38 | H47 | 123.7° | 123.5° |
| O9 | C39 | C38 | C37 | 121.7° | 152.4° |
| O9 | C39 | C40 | H47 | 124.4° | 123.7° |
| O9 | C39 | C40 | O8 | 88.1° | 139.9° |
| O9 | C39 | C40 | C41 | 159.8° | 100.7° |
| O9 | C39 | C38 | H46 | 119.4° | 86.3° |
| O9 | C39 | C40 | H49 | 34.2° | 20.4° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.2° | 0.3° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| S1 | C37 | C38 | C39 | 152.9° | 150.2° |
| S1 | C37 | C38 | O8 | 118.3° | 114.2° |
| S1 | C37 | C38 | H45 | 117.1° | 121.4° |
| S1 | C37 | O8 | H45 | 127.9° | 127.2° |
| S1 | C37 | O8 | C40 | 162.8° | 131.9° |
| S1 | C37 | C38 | H46 | 88.4° | 88.9° |
| O1 | C15 | N4 | C16 | 1.8° | 0.0° |
| O1 | C15 | C14 | H10 | 89.7° | 119.9° |
| O1 | C15 | N4 | H11 | 178.2° | 180.0° |
| C12 | C9 | C10 | C5 | 179.3° | 179.7° |
| C12 | C9 | C10 | N3 | 0.7° | 0.3° |
| C9 | C12 | C11 | N3 | 1.3° | 0.4° |
| C12 | C9 | C8 | H5 | 0.8° | 0.1° |
| C9 | C12 | C11 | H7 | 178.7° | 179.8° |
| C9 | C12 | C13 | H8 | 90.0° | 155.0° |
| C9 | C12 | C13 | H9 | 148.7° | 34.9° |
| C10 | C9 | C12 | C11 | 1.3° | 0.4° |
| C9 | C10 | C5 | C6 | 0.2° | 0.6° |
| C9 | C10 | C5 | N3 | 180.0° | 179.2° |
| C9 | C10 | N3 | C11 | 0.1° | 0.0° |
| C9 | C10 | C5 | H2 | 179.8° | 179.7° |
| C10 | C9 | C8 | H5 | 179.8° | 179.7° |
| C9 | C10 | N3 | H6 | 179.9° | 180.0° |
| C39 | C38 | C37 | H46 | 118.8° | 121.0° |
| C38 | C39 | C40 | H47 | 118.3° | 117.8° |
| C39 | C38 | C37 | O8 | 34.5° | 36.0° |
| C38 | C39 | C40 | O8 | 29.2° | 21.4° |
| C38 | C39 | C40 | C41 | 82.9° | 140.9° |
| C39 | C38 | C37 | H45 | 90.0° | 88.5° |
| C38 | C39 | O9 | H48 | 180.0° | 180.0° |
| C38 | C39 | C40 | H49 | 151.4° | 98.0° |
| C37 | C38 | C39 | C40 | 3.6° | 33.4° |
| C38 | C37 | O8 | H45 | 123.9° | 124.7° |
| C38 | C37 | O8 | C40 | 54.5° | 23.9° |
| C37 | C38 | C39 | H47 | 114.6° | 84.1° |
| C12 | C11 | N3 | C10 | 0.8° | 0.2° |
| C12 | C11 | N3 | H7 | 180.0° | 179.8° |
| C12 | C11 | N3 | H6 | 179.2° | 179.8° |
| C11 | C12 | C13 | H8 | 92.6° | 24.8° |
| C11 | C12 | C13 | H9 | 28.6° | 144.9° |
| C15 | N4 | C16 | H11 | 180.0° | 180.0° |
| C15 | N4 | C16 | C18 | 48.5° | 155.0° |
| C15 | N4 | C16 | C17 | 167.5° | 85.0° |
| N4 | C15 | C14 | H10 | 92.9° | 60.1° |
| C15 | N4 | C16 | H12 | 72.4° | 35.0° |
| C6 | C5 | C10 | H2 | 180.0° | 179.7° |
| C6 | C5 | C10 | N3 | 179.8° | 179.8° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C39 | C40 | O8 | C37 | 50.7° | 1.4° |
| C39 | C40 | O8 | C41 | 116.4° | 119.5° |
| C39 | C40 | O8 | H49 | 120.8° | 119.5° |
| C39 | C40 | C41 | H49 | 125.6° | 121.1° |
| C39 | C40 | C41 | O10 | 94.1° | 175.6° |
| C40 | C39 | C38 | H46 | 122.6° | 154.7° |
| C40 | C39 | O9 | H48 | 66.2° | 66.8° |
| C39 | C40 | C41 | H50 | 26.1° | 55.6° |
| C39 | C40 | C41 | H51 | 145.7° | 64.4° |
| C37 | O8 | C40 | C41 | 65.7° | 118.0° |
| O8 | C37 | C38 | H46 | 153.3° | 157.0° |
| C37 | O8 | C40 | H49 | 171.5° | 121.0° |
| O8 | C40 | C41 | H49 | 124.1° | 121.0° |
| O8 | C40 | C41 | O10 | 155.6° | 66.5° |
| C40 | O8 | C37 | H45 | 69.3° | 100.9° |
| O8 | C40 | C39 | H47 | 147.5° | 96.4° |
| O8 | C40 | C41 | H50 | 84.2° | 173.5° |
| O8 | C40 | C41 | H51 | 35.4° | 53.5° |
| C5 | C10 | N3 | C11 | 179.9° | 179.3° |
| C10 | C5 | C6 | H3 | 179.7° | 179.7° |
| C5 | C10 | N3 | H6 | 0.1° | 0.6° |
| C10 | N3 | C11 | H6 | 180.0° | 180.0° |
| N3 | C10 | C5 | H2 | 0.2° | 0.5° |
| C10 | N3 | C11 | H7 | 179.1° | 180.0° |
| C40 | C41 | O10 | H50 | 120.3° | 120.0° |
| C40 | C41 | O10 | H51 | 120.2° | 120.0° |
| C40 | C41 | O10 | P1 | 58.9° | 180.0° |
| C41 | C40 | C39 | H47 | 35.4° | 23.1° |
| C40 | C41 | H50 | H51 | 119.3° | 120.0° |
| N4 | C16 | C18 | C17 | 119.2° | 120.0° |
| N4 | C16 | C18 | H12 | 121.3° | 120.0° |
| N4 | C16 | C17 | H12 | 120.6° | 120.0° |
| N4 | C16 | C17 | H13 | 180.0° | 60.0° |
| N4 | C16 | C17 | H14 | 60.0° | 180.0° |
| N4 | C16 | C17 | H15 | 60.0° | 60.0° |
| N4 | C16 | C18 | H16 | 180.0° | 60.0° |
| N4 | C16 | C18 | H17 | 60.0° | 180.0° |
| N4 | C16 | C18 | H18 | 60.0° | 60.0° |
| C18 | C16 | C17 | H12 | 119.6° | 120.0° |
| C18 | C16 | N4 | H11 | 131.6° | 25.0° |
| C18 | C16 | C17 | H13 | 60.3° | 60.0° |
| C18 | C16 | C17 | H14 | 59.8° | 60.0° |
| C18 | C16 | C17 | H15 | 179.7° | 180.0° |
| C16 | C18 | H16 | H17 | 120.0° | 120.0° |
| C16 | C18 | H16 | H18 | 120.0° | 120.0° |
| C16 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C16 | N4 | H11 | 12.5° | 95.0° |
| C16 | C17 | H13 | H14 | 120.0° | 120.0° |
| C16 | C17 | H13 | H15 | 120.0° | 120.0° |
| C16 | C17 | H14 | H15 | 120.0° | 120.0° |
| C17 | C16 | C18 | H16 | 60.8° | 179.9° |
| C17 | C16 | C18 | H17 | 179.2° | 60.0° |
| C17 | C16 | C18 | H18 | 59.2° | 60.0° |
| O12 | P1 | O10 | C41 | 10.5° | 55.0° |
| O12 | P1 | O10 | O11 | 123.6° | 120.0° |
| O12 | P1 | O10 | O13 | 126.6° | 120.0° |
| O12 | P1 | O11 | O13 | 126.3° | 120.0° |
| O12 | P1 | O13 | P2 | 176.7° | 45.0° |
| O12 | P1 | O11 | H52 | 0.0° | 180.0° |
| C41 | O10 | P1 | O11 | 134.0° | 65.0° |
| C41 | O10 | P1 | O13 | 116.1° | 175.0° |
| O10 | C41 | C40 | H49 | 31.5° | 54.5° |
| O10 | C41 | H50 | H51 | 119.3° | 120.0° |
| O10 | P1 | O11 | O13 | 110.9° | 120.1° |
| O10 | P1 | O13 | P2 | 57.9° | 165.0° |
| P1 | O10 | C41 | H50 | 179.1° | 60.0° |
| P1 | O10 | C41 | H51 | 61.3° | 60.0° |
| O10 | P1 | O11 | H52 | 122.8° | 60.1° |
| O11 | P1 | O13 | P2 | 50.9° | 74.9° |
| P1 | O13 | P2 | O15 | 13.6° | 40.0° |
| P1 | O13 | P2 | O14 | 110.6° | 79.9° |
| P1 | O13 | P2 | O16 | 134.9° | 160.0° |
| O13 | P1 | O11 | H52 | 126.3° | 60.0° |
| O13 | P2 | O15 | O14 | 114.6° | 120.0° |
| O13 | P2 | O15 | O16 | 117.1° | 120.0° |
| O13 | P2 | O14 | O16 | 109.2° | 120.1° |
| O13 | P2 | O16 | C42 | 107.6° | 175.0° |
| O13 | P2 | O14 | H53 | 122.3° | 60.1° |
| O15 | P2 | O14 | O16 | 128.5° | 120.0° |
| O15 | P2 | O16 | C42 | 15.0° | 55.0° |
| O15 | P2 | O14 | H53 | 0.0° | 180.0° |
| O14 | P2 | O16 | C42 | 146.1° | 65.0° |
| P2 | O16 | C42 | C43 | 148.1° | 180.0° |
| O16 | P2 | O14 | H53 | 128.5° | 60.0° |
| P2 | O16 | C42 | H54 | 27.9° | 60.0° |
| P2 | O16 | C42 | H55 | 91.8° | 60.0° |
| O16 | C42 | C43 | H54 | 120.1° | 120.1° |
| O16 | C42 | C43 | H55 | 120.1° | 120.0° |
| O16 | C42 | C43 | O17 | 174.2° | 69.6° |
| O16 | C42 | C43 | C44 | 69.8° | 175.0° |
| O16 | C42 | H54 | H55 | 119.6° | 120.0° |
| O16 | C42 | C43 | H56 | 52.7° | 52.7° |
| C42 | C43 | O17 | C44 | 119.0° | 118.9° |
| C42 | C43 | O17 | H56 | 120.9° | 122.2° |
| C42 | C43 | O17 | C46 | 122.3° | 159.4° |
| C42 | C43 | C44 | H56 | 122.6° | 122.2° |
| C42 | C43 | C44 | O18 | 147.1° | 98.5° |
| C42 | C43 | C44 | C45 | 95.7° | 142.8° |
| C43 | C42 | H54 | H55 | 119.6° | 119.9° |
| C42 | C43 | C44 | H57 | 22.8° | 24.0° |
| O17 | C43 | C44 | H56 | 120.8° | 119.0° |
| C43 | O17 | C46 | N9 | 147.9° | 159.3° |
| C43 | O17 | C46 | C45 | 26.6° | 40.5° |
| O17 | C43 | C44 | O18 | 96.4° | 142.6° |
| O17 | C43 | C44 | C45 | 20.8° | 24.0° |
| O17 | C43 | C42 | H54 | 54.0° | 50.5° |
| O17 | C43 | C42 | H55 | 65.7° | 170.4° |
| O17 | C43 | C44 | H57 | 139.3° | 94.8° |
| C43 | O17 | C46 | H61 | 91.1° | 78.4° |
| C46 | O17 | C43 | C44 | 3.4° | 40.5° |
| O17 | C46 | N9 | C1 | 92.0° | 156.5° |
| O17 | C46 | N9 | C45 | 117.7° | 115.4° |
| O17 | C46 | N9 | H61 | 121.1° | 122.2° |
| O17 | C46 | C45 | H61 | 118.3° | 118.9° |
| O17 | C46 | C45 | C44 | 39.0° | 24.0° |
| O17 | C46 | N9 | C4 | 88.7° | 23.5° |
| O17 | C46 | C45 | O19 | 156.9° | 142.7° |
| C46 | O17 | C43 | H56 | 116.8° | 78.4° |
| O17 | C46 | C45 | H59 | 78.8° | 94.7° |
| C43 | C44 | C45 | C46 | 35.6° | 0.0° |
| C43 | C44 | O18 | C45 | 113.2° | 114.6° |
| C43 | C44 | O18 | H57 | 123.3° | 122.6° |
| C43 | C44 | C45 | H57 | 118.3° | 118.6° |
| C43 | C44 | C45 | O19 | 151.9° | 118.7° |
| C44 | C43 | C42 | H54 | 170.1° | 65.0° |
| C44 | C43 | C42 | H55 | 50.3° | 55.0° |
| C43 | C44 | O18 | H58 | 180.0° | 179.9° |
| C43 | C44 | C45 | H59 | 82.3° | 118.8° |
| N2 | C47 | N1 | H62 | 180.0° | 179.6° |
| N2 | C47 | N1 | C3 | 0.2° | 0.2° |
| C47 | N2 | C1 | N9 | 179.1° | 179.9° |
| C47 | N2 | C1 | C2 | 0.4° | 0.4° |
| N1 | C47 | N2 | C1 | 0.3° | 0.4° |
| C47 | N1 | C3 | C2 | 0.1° | 0.0° |
| C47 | N1 | C3 | N11 | 179.7° | 179.9° |
| N2 | C1 | N9 | C2 | 179.5° | 179.7° |
| N2 | C1 | N9 | C46 | 0.6° | 0.3° |
| N2 | C1 | C2 | C3 | 0.3° | 0.2° |
| N2 | C1 | N9 | C4 | 180.0° | 179.7° |
| N2 | C1 | C2 | N10 | 179.8° | 179.8° |
| C1 | N2 | C47 | H62 | 179.7° | 180.0° |
| N1 | C3 | C2 | C1 | 0.2° | 0.0° |
| N1 | C3 | C2 | N11 | 179.9° | 179.9° |
| N1 | C3 | C2 | N10 | 179.5° | 180.0° |
| C3 | N1 | C47 | H62 | 179.8° | 179.8° |
| N1 | C3 | N11 | H63 | 0.0° | 180.0° |
| N1 | C3 | N11 | H64 | 120.0° | 0.1° |
| C1 | N9 | C46 | C4 | 179.3° | 180.0° |
| C1 | N9 | C46 | C45 | 150.3° | 88.2° |
| N9 | C1 | C2 | C3 | 179.3° | 180.0° |
| N9 | C1 | C2 | N10 | 0.2° | 0.0° |
| C1 | N9 | C4 | N10 | 0.5° | 0.0° |
| C1 | N9 | C4 | H1 | 179.5° | 179.9° |
| C1 | N9 | C46 | H61 | 29.1° | 34.2° |
| C2 | C1 | N9 | C46 | 179.9° | 180.0° |
| C1 | C2 | C3 | N10 | 179.3° | 180.0° |
| C1 | C2 | C3 | N11 | 179.7° | 179.9° |
| C2 | C1 | N9 | C4 | 0.4° | 0.0° |
| C1 | C2 | N10 | C4 | 0.1° | 0.0° |
| N9 | C46 | C45 | H61 | 121.6° | 122.3° |
| N9 | C46 | C45 | C44 | 159.1° | 142.8° |
| C46 | N9 | C4 | N10 | 179.8° | 180.0° |
| N9 | C46 | C45 | O19 | 83.0° | 98.5° |
| C46 | N9 | C4 | H1 | 0.2° | 0.1° |
| N9 | C46 | C45 | H59 | 41.3° | 24.1° |
| C46 | C45 | C44 | O18 | 81.9° | 118.6° |
| C46 | C45 | C44 | O19 | 116.3° | 118.7° |
| C46 | C45 | C44 | H59 | 117.9° | 118.8° |
| C45 | C46 | N9 | C4 | 29.0° | 91.9° |
| C46 | C45 | O19 | H59 | 123.6° | 122.8° |
| C46 | C45 | C44 | H57 | 153.9° | 118.6° |
| C46 | C45 | O19 | H60 | 180.0° | 176.1° |
| C3 | C2 | N10 | C4 | 179.5° | 180.0° |
| C2 | C3 | N11 | H63 | 179.9° | 0.0° |
| C2 | C3 | N11 | H64 | 59.9° | 180.0° |
| N11 | C3 | C2 | N10 | 0.4° | 0.1° |
| C3 | N11 | H63 | H64 | 120.0° | 179.9° |
| O18 | C44 | C45 | H57 | 124.2° | 122.7° |
| O18 | C44 | C45 | O19 | 34.4° | 0.1° |
| O18 | C44 | C43 | H56 | 24.5° | 23.7° |
| O18 | C44 | C45 | H59 | 160.2° | 122.6° |
| C44 | C45 | O19 | H59 | 125.2° | 122.5° |
| C45 | C44 | C43 | H56 | 141.6° | 95.0° |
| C45 | C44 | O18 | H58 | 66.8° | 65.4° |
| C44 | C45 | O19 | H60 | 68.8° | 61.4° |
| C44 | C45 | C46 | H61 | 79.3° | 94.9° |
| N9 | C4 | N10 | C2 | 0.3° | 0.0° |
| N9 | C4 | N10 | H1 | 180.0° | 179.9° |
| C4 | N9 | C46 | H61 | 150.2° | 145.7° |
| C2 | N10 | C4 | H1 | 179.7° | 179.9° |
| O19 | C45 | C44 | H57 | 89.8° | 122.7° |
| O19 | C45 | C46 | H61 | 38.6° | 23.8° |
| H2 | C5 | C6 | H3 | 0.3° | 0.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.1° | 0.0° |
| H6 | N3 | C11 | H7 | 0.9° | 0.0° |
| H8 | C13 | C14 | H10 | 92.6° | 65.1° |
| H9 | C13 | C14 | H10 | 146.1° | 175.0° |
| H10 | C14 | N5 | H19 | 151.7° | 145.0° |
| H11 | N4 | C16 | H12 | 107.6° | 145.0° |
| H12 | C16 | C17 | H13 | 59.4° | NaN° |
| H12 | C16 | C17 | H14 | 179.4° | 60.0° |
| H12 | C16 | C17 | H15 | 60.6° | 60.0° |
| H12 | C16 | C18 | H16 | 58.7° | 60.0° |
| H12 | C16 | C18 | H17 | 61.3° | 60.0° |
| H12 | C16 | C18 | H18 | 178.7° | 180.0° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
| H20 | C20 | N6 | H21 | 135.8° | 0.1° |
| H20 | C20 | C29 | H29 | 38.2° | 175.0° |
| H20 | C20 | C29 | H30 | 158.1° | 65.0° |
| H24 | C24 | C25 | H25 | 0.3° | 0.1° |
| H25 | C25 | C26 | H26 | 0.8° | 0.1° |
| H26 | C26 | C27 | H27 | 0.7° | 0.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.4° |
| H29 | C29 | C30 | H31 | 175.6° | 179.9° |
| H29 | C29 | C30 | H32 | 52.5° | 60.1° |
| H30 | C29 | C30 | H31 | 64.5° | 60.1° |
| H30 | C29 | C30 | H32 | 172.4° | 179.9° |
| H31 | C30 | C31 | H33 | 176.9° | 180.0° |
| H31 | C30 | C31 | H34 | 56.1° | 59.9° |
| H32 | C30 | C31 | H33 | 60.0° | 59.9° |
| H32 | C30 | C31 | H34 | 179.2° | 180.0° |
| H33 | C31 | C32 | H35 | 176.3° | 180.0° |
| H33 | C31 | C32 | H37 | 55.1° | 59.9° |
| H34 | C31 | C32 | H35 | 62.9° | 60.0° |
| H34 | C31 | C32 | H37 | 175.9° | 180.0° |
| H35 | C32 | N7 | H36 | 175.7° | 176.0° |
| H36 | N7 | C32 | H37 | 63.2° | 63.9° |
| H38 | N8 | C34 | H40 | 146.7° | 64.1° |
| H38 | N8 | C34 | H41 | 25.5° | 176.0° |
| H40 | C34 | C35 | H42 | 30.5° | 180.0° |
| H40 | C34 | C35 | H43 | 92.2° | 60.0° |
| H41 | C34 | C35 | H42 | 90.7° | 60.0° |
| H41 | C34 | C35 | H43 | 146.6° | 180.0° |
| H45 | C37 | C38 | H46 | 28.8° | 32.5° |
| H46 | C38 | C39 | H47 | 4.3° | 37.2° |
| H47 | C39 | O9 | H48 | 57.2° | 56.6° |
| H47 | C39 | C40 | H49 | 90.2° | 144.1° |
| H49 | C40 | C41 | H50 | 151.7° | 65.5° |
| H49 | C40 | C41 | H51 | 88.7° | 174.5° |
| H54 | C42 | C43 | H56 | 67.4° | 172.8° |
| H55 | C42 | C43 | H56 | 172.9° | 67.3° |
| H56 | C43 | C44 | H57 | 99.8° | 146.2° |
| H57 | C44 | O18 | H58 | 56.6° | 57.5° |
| H57 | C44 | C45 | H59 | 36.0° | 0.2° |
| H59 | C45 | O19 | H60 | 56.4° | 61.2° |
| H59 | C45 | C46 | H61 | 162.9° | 146.4° |
