BJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C48 | N1 | doub | 1.32Å | 1.42Å | Aromatic |
| C48 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | N10 | sing | 1.38Å | 1.35Å | |
| C3 | C2 | doub | 1.40Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.34Å | Aromatic |
| C1 | N8 | sing | 1.37Å | 1.32Å | Aromatic |
| C2 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| O18 | C45 | sing | 1.43Å | 1.43Å | |
| O19 | C46 | sing | 1.43Å | 1.41Å | |
| C47 | N8 | sing | 1.46Å | 1.49Å | |
| C47 | O17 | sing | 1.44Å | 1.48Å | |
| C47 | C46 | sing | 1.55Å | 1.53Å | |
| N8 | C4 | sing | 1.36Å | 1.30Å | Aromatic |
| O17 | C44 | sing | 1.44Å | 1.41Å | |
| C46 | C45 | sing | 1.55Å | 1.54Å | |
| C45 | C44 | sing | 1.54Å | 1.60Å | |
| N9 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C44 | C43 | sing | 1.53Å | 1.55Å | |
| O12 | P1 | doub | 1.48Å | 1.48Å | |
| C43 | O16 | sing | 1.43Å | 1.41Å | |
| O16 | P2 | sing | 1.61Å | 1.58Å | |
| O11 | P1 | sing | 1.61Å | 1.56Å | |
| P1 | O13 | sing | 1.61Å | 1.58Å | |
| P1 | O10 | sing | 1.61Å | 1.56Å | |
| C42 | O10 | sing | 1.43Å | 1.43Å | |
| C42 | C41 | sing | 1.53Å | 1.52Å | |
| O13 | P2 | sing | 1.61Å | 1.60Å | |
| P2 | O15 | doub | 1.48Å | 1.50Å | |
| P2 | O14 | sing | 1.61Å | 1.58Å | |
| O1 | C15 | doub | 1.21Å | 1.18Å | |
| O3 | C21 | doub | 1.22Å | 1.23Å | |
| O9 | C40 | sing | 1.43Å | 1.37Å | |
| C41 | C40 | sing | 1.57Å | 1.57Å | |
| C41 | O8 | sing | 1.44Å | 1.39Å | |
| C22 | O4 | sing | 1.45Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.40Å | |
| C18 | C16 | sing | 1.53Å | 1.54Å | |
| C21 | O4 | sing | 1.35Å | 1.34Å | |
| C21 | N6 | sing | 1.35Å | 1.32Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C40 | C39 | sing | 1.55Å | 1.53Å | |
| C28 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | N4 | sing | 1.35Å | 1.32Å | |
| N5 | C14 | sing | 1.46Å | 1.48Å | |
| N5 | C19 | sing | 1.35Å | 1.33Å | |
| C20 | N6 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C20 | C29 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | N4 | sing | 1.47Å | 1.48Å | |
| O8 | C38 | sing | 1.44Å | 1.46Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C9 | sing | 1.46Å | 1.35Å | Aromatic |
| C39 | O7 | sing | 1.43Å | 1.44Å | |
| C39 | C38 | sing | 1.57Å | 1.54Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C32 | N7 | sing | 1.47Å | 1.46Å | |
| O7 | C33 | sing | 1.44Å | 1.48Å | |
| C38 | S1 | sing | 1.83Å | 1.77Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C10 | sing | 1.38Å | 1.33Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| N7 | C33 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | doub | 1.41Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.33Å | Aromatic |
| C33 | S1 | sing | 1.83Å | 1.83Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C10 | C5 | sing | 1.39Å | 1.34Å | Aromatic |
| C35 | C34 | sing | 1.53Å | 1.62Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | doub | 1.37Å | 1.40Å | Aromatic |
| O5 | C37 | doub | 1.21Å | 1.27Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C37 | O6 | sing | 1.34Å | 1.25Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| 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 | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| N7 | H37 | sing | 1.01Å | 1.00Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| O6 | H45 | sing | 0.97Å | 0.95Å | |
| C38 | H46 | sing | 1.09Å | 1.10Å | |
| C39 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| O9 | H49 | sing | 0.97Å | 0.95Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C42 | H51 | sing | 1.09Å | 1.10Å | |
| C42 | H52 | sing | 1.09Å | 1.10Å | |
| O11 | H53 | sing | 0.97Å | 0.95Å | |
| O14 | H54 | sing | 0.97Å | 0.95Å | |
| C43 | H55 | sing | 1.09Å | 1.10Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| C44 | H57 | sing | 1.09Å | 1.10Å | |
| C45 | H58 | sing | 1.09Å | 1.10Å | |
| O18 | H59 | sing | 0.97Å | 0.95Å | |
| C46 | H60 | sing | 1.09Å | 1.10Å | |
| O19 | H61 | sing | 0.97Å | 0.95Å | |
| C47 | H62 | sing | 1.09Å | 1.10Å | |
| C48 | H63 | sing | 1.08Å | 1.08Å | |
| N10 | H64 | sing | 0.97Å | 1.00Å | |
| N10 | H65 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C48 | N2 | 118.6° | 122.5° |
| C48 | N1 | C3 | 119.1° | 121.1° |
| N1 | C48 | H63 | 120.7° | 118.8° |
| C48 | N2 | C1 | 120.3° | 120.6° |
| N2 | C48 | H63 | 120.7° | 118.7° |
| N1 | C3 | N10 | 119.2° | 120.7° |
| N1 | C3 | C2 | 120.2° | 118.5° |
| N2 | C1 | C2 | 119.9° | 119.0° |
| N2 | C1 | N8 | 130.2° | 134.9° |
| N10 | C3 | C2 | 120.5° | 120.8° |
| C3 | N10 | H64 | 109.5° | 120.0° |
| C3 | N10 | H65 | 109.5° | 120.0° |
| C3 | C2 | C1 | 121.9° | 118.2° |
| C3 | C2 | N9 | 132.9° | 134.7° |
| C2 | C1 | N8 | 110.0° | 106.1° |
| C1 | C2 | N9 | 105.2° | 107.1° |
| C1 | N8 | C47 | 125.4° | 126.3° |
| C1 | N8 | C4 | 107.2° | 107.4° |
| C2 | N9 | C4 | 109.0° | 109.4° |
| O18 | C45 | C46 | 111.3° | 110.6° |
| O18 | C45 | C44 | 106.0° | 110.5° |
| O18 | C45 | H58 | 113.3° | 110.4° |
| C45 | O18 | H59 | 109.5° | 114.0° |
| O19 | C46 | C47 | 105.7° | 111.0° |
| O19 | C46 | C45 | 114.0° | 110.9° |
| O19 | C46 | H60 | 113.2° | 110.8° |
| C46 | O19 | H61 | 109.5° | 114.0° |
| N8 | C47 | O17 | 100.4° | 110.6° |
| N8 | C47 | C46 | 119.5° | 110.7° |
| C47 | N8 | C4 | 127.3° | 126.2° |
| N8 | C47 | H62 | 111.0° | 110.5° |
| O17 | C47 | C46 | 103.7° | 103.5° |
| C47 | O17 | C44 | 110.3° | 107.0° |
| O17 | C47 | H62 | 111.0° | 110.6° |
| C47 | C46 | C45 | 100.8° | 102.0° |
| C47 | C46 | H60 | 111.3° | 111.0° |
| C46 | C47 | H62 | 110.4° | 110.6° |
| N8 | C4 | N9 | 108.6° | 110.0° |
| N8 | C4 | H1 | 125.7° | 125.0° |
| O17 | C44 | C45 | 105.3° | 107.4° |
| O17 | C44 | C43 | 107.8° | 109.9° |
| O17 | C44 | H57 | 110.5° | 109.9° |
| C46 | C45 | C44 | 103.5° | 104.2° |
| C46 | C45 | H58 | 111.5° | 110.5° |
| C45 | C46 | H60 | 111.1° | 110.9° |
| C45 | C44 | C43 | 116.6° | 109.9° |
| C45 | C44 | H57 | 107.9° | 109.9° |
| C44 | C45 | H58 | 110.7° | 110.6° |
| N9 | C4 | H1 | 125.7° | 125.0° |
| C44 | C43 | O16 | 103.8° | 109.5° |
| C44 | C43 | H55 | 110.9° | 109.4° |
| C44 | C43 | H56 | 110.9° | 109.5° |
| C43 | C44 | H57 | 108.5° | 109.8° |
| O12 | P1 | O11 | 113.0° | 109.5° |
| O12 | P1 | O13 | 116.3° | 109.5° |
| O12 | P1 | O10 | 112.8° | 109.5° |
| C43 | O16 | P2 | 122.9° | 123.0° |
| O16 | C43 | H55 | 110.9° | 109.5° |
| O16 | C43 | H56 | 110.9° | 109.5° |
| O16 | P2 | O13 | 107.1° | 109.5° |
| O16 | P2 | O15 | 113.2° | 109.5° |
| O16 | P2 | O14 | 109.2° | 109.4° |
| O11 | P1 | O13 | 102.6° | 109.5° |
| O11 | P1 | O10 | 105.0° | 109.4° |
| P1 | O11 | H53 | 109.5° | 114.0° |
| O13 | P1 | O10 | 106.0° | 109.5° |
| P1 | O13 | P2 | 119.1° | 134.0° |
| P1 | O10 | C42 | 121.0° | 123.0° |
| O10 | C42 | C41 | 106.2° | 109.4° |
| O10 | C42 | H51 | 110.3° | 109.5° |
| O10 | C42 | H52 | 110.3° | 109.4° |
| C42 | C41 | C40 | 116.2° | 109.8° |
| C42 | C41 | O8 | 108.5° | 109.9° |
| C42 | C41 | H50 | 109.0° | 110.0° |
| C41 | C42 | H51 | 110.3° | 109.5° |
| C41 | C42 | H52 | 110.3° | 109.5° |
| O13 | P2 | O15 | 120.4° | 109.5° |
| O13 | P2 | O14 | 95.1° | 109.5° |
| O15 | P2 | O14 | 110.1° | 109.5° |
| P2 | O14 | H54 | 109.5° | 114.0° |
| O1 | C15 | C14 | 121.6° | 119.9° |
| O1 | C15 | N4 | 122.5° | 120.0° |
| O3 | C21 | O4 | 122.2° | 120.0° |
| O3 | C21 | N6 | 120.9° | 120.0° |
| O9 | C40 | C41 | 111.2° | 110.9° |
| O9 | C40 | C39 | 109.4° | 110.5° |
| O9 | C40 | H48 | 112.9° | 110.4° |
| C40 | O9 | H49 | 109.5° | 114.0° |
| C40 | C41 | O8 | 103.5° | 107.1° |
| C41 | C40 | C39 | 102.7° | 104.2° |
| C41 | C40 | H48 | 109.9° | 110.2° |
| C40 | C41 | H50 | 108.5° | 109.9° |
| C41 | O8 | C38 | 111.3° | 107.1° |
| O8 | C41 | H50 | 111.0° | 110.2° |
| O4 | C22 | C23 | 111.1° | 109.5° |
| C22 | O4 | C21 | 118.6° | 117.0° |
| O4 | C22 | H22 | 109.0° | 109.5° |
| O4 | C22 | H23 | 109.1° | 109.5° |
| C22 | C23 | C28 | 117.5° | 120.0° |
| C22 | C23 | C24 | 122.3° | 120.0° |
| C23 | C22 | H22 | 109.1° | 109.5° |
| C23 | C22 | H23 | 109.0° | 109.4° |
| C18 | C16 | C17 | 112.6° | 109.5° |
| C18 | C16 | N4 | 109.6° | 109.5° |
| C18 | C16 | H12 | 106.4° | 109.5° |
| C16 | C18 | H16 | 109.5° | 109.5° |
| C16 | C18 | H17 | 109.5° | 109.4° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| O4 | C21 | N6 | 116.9° | 120.0° |
| C21 | N6 | C20 | 124.8° | 120.0° |
| C21 | N6 | H21 | 117.6° | 120.0° |
| C17 | C16 | N4 | 114.0° | 109.5° |
| C17 | C16 | H12 | 106.8° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.5° | 109.5° |
| C40 | C39 | O7 | 112.3° | 108.2° |
| C40 | C39 | C38 | 100.9° | 101.5° |
| C40 | C39 | H47 | 111.3° | 113.2° |
| C39 | C40 | H48 | 110.4° | 110.5° |
| C23 | C28 | C27 | 118.9° | 120.0° |
| C28 | C23 | C24 | 120.2° | 120.0° |
| C23 | C28 | H28 | 120.6° | 120.0° |
| C28 | C27 | C26 | 119.8° | 120.0° |
| C28 | C27 | H27 | 120.1° | 120.1° |
| C27 | C28 | H28 | 120.5° | 120.0° |
| C14 | C15 | N4 | 115.9° | 120.0° |
| C15 | C14 | N5 | 112.6° | 109.5° |
| C15 | C14 | C13 | 109.7° | 109.4° |
| C15 | C14 | H10 | 108.3° | 109.5° |
| C15 | N4 | C16 | 126.5° | 120.0° |
| C15 | N4 | H11 | 116.7° | 120.0° |
| C14 | N5 | C19 | 119.1° | 120.0° |
| N5 | C14 | C13 | 109.9° | 109.5° |
| N5 | C14 | H10 | 108.7° | 109.5° |
| C14 | N5 | H19 | 120.5° | 120.0° |
| N5 | C19 | C20 | 116.4° | 120.0° |
| N5 | C19 | O2 | 122.7° | 120.0° |
| C19 | N5 | H19 | 120.5° | 120.0° |
| N6 | C20 | C19 | 108.9° | 109.5° |
| N6 | C20 | C29 | 109.2° | 109.5° |
| N6 | C20 | H20 | 110.3° | 109.4° |
| C20 | N6 | H21 | 117.6° | 120.0° |
| C19 | C20 | C29 | 109.2° | 109.5° |
| C20 | C19 | O2 | 120.2° | 120.0° |
| C19 | C20 | H20 | 109.6° | 109.5° |
| C20 | C29 | C30 | 111.1° | 109.5° |
| C29 | C20 | H20 | 109.7° | 109.5° |
| C20 | C29 | H29 | 109.1° | 109.5° |
| C20 | C29 | H30 | 109.1° | 109.5° |
| C14 | C13 | C12 | 112.0° | 109.5° |
| C14 | C13 | H8 | 108.8° | 109.5° |
| C14 | C13 | H9 | 108.8° | 109.4° |
| C13 | C14 | H10 | 107.6° | 109.4° |
| C13 | C12 | C11 | 125.3° | 126.5° |
| C13 | C12 | C9 | 127.0° | 126.5° |
| C12 | C13 | H8 | 108.8° | 109.5° |
| C12 | C13 | H9 | 108.8° | 109.5° |
| C23 | C24 | C25 | 121.3° | 120.0° |
| C23 | C24 | H24 | 119.3° | 120.0° |
| C16 | N4 | H11 | 116.8° | 120.0° |
| N4 | C16 | H12 | 107.0° | 109.4° |
| O8 | C38 | C39 | 106.7° | 104.3° |
| O8 | C38 | S1 | 117.6° | 109.3° |
| O8 | C38 | H46 | 110.5° | 113.6° |
| C29 | C30 | C31 | 109.6° | 109.4° |
| C30 | C29 | H29 | 109.1° | 109.4° |
| C30 | C29 | H30 | 109.1° | 109.5° |
| C29 | C30 | H31 | 109.4° | 109.4° |
| C29 | C30 | H32 | 109.4° | 109.5° |
| C30 | C31 | C32 | 113.2° | 109.5° |
| C31 | C30 | H31 | 109.4° | 109.5° |
| C31 | C30 | H32 | 109.4° | 109.5° |
| C30 | C31 | H33 | 108.5° | 109.5° |
| C30 | C31 | H34 | 108.5° | 109.5° |
| C12 | C11 | N3 | 108.4° | 110.0° |
| C11 | C12 | C9 | 107.6° | 107.0° |
| C12 | C11 | H7 | 125.8° | 125.0° |
| C11 | N3 | C10 | 108.4° | 109.9° |
| C11 | N3 | H6 | 125.8° | 125.1° |
| N3 | C11 | H7 | 125.8° | 125.0° |
| C27 | C26 | C25 | 122.0° | 120.0° |
| C27 | C26 | H26 | 119.0° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| C12 | C9 | C10 | 107.6° | 106.1° |
| C12 | C9 | C8 | 131.8° | 134.0° |
| O7 | C39 | C38 | 107.8° | 108.2° |
| C39 | O7 | C33 | 109.1° | 113.7° |
| O7 | C39 | H47 | 112.7° | 112.5° |
| C39 | C38 | S1 | 105.6° | 100.9° |
| C39 | C38 | H46 | 109.4° | 114.0° |
| C38 | C39 | H47 | 111.1° | 112.7° |
| C31 | C32 | N7 | 106.3° | 109.5° |
| C32 | C31 | H33 | 108.5° | 109.5° |
| C32 | C31 | H34 | 108.5° | 109.5° |
| C31 | C32 | H35 | 110.2° | 109.5° |
| C31 | C32 | H36 | 110.2° | 109.5° |
| C32 | N7 | C33 | 121.4° | 111.0° |
| N7 | C32 | H35 | 110.3° | 109.4° |
| N7 | C32 | H36 | 110.3° | 109.5° |
| C32 | N7 | H37 | 106.5° | 110.9° |
| O7 | C33 | N7 | 100.2° | 110.4° |
| O7 | C33 | S1 | 103.4° | 104.5° |
| O7 | C33 | C34 | 111.3° | 110.6° |
| C38 | S1 | C33 | 94.9° | 96.0° |
| S1 | C38 | H46 | 106.8° | 113.6° |
| C24 | C25 | C26 | 117.8° | 120.0° |
| C25 | C24 | H24 | 119.4° | 120.0° |
| C24 | C25 | H25 | 121.1° | 120.0° |
| N3 | C10 | C9 | 108.0° | 107.1° |
| N3 | C10 | C5 | 130.5° | 133.5° |
| C10 | N3 | H6 | 125.8° | 125.1° |
| C26 | C25 | H25 | 121.1° | 120.0° |
| C25 | C26 | H26 | 119.0° | 120.0° |
| N7 | C33 | S1 | 116.1° | 110.4° |
| N7 | C33 | C34 | 108.1° | 110.3° |
| C33 | N7 | H37 | 106.4° | 111.0° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| C9 | C10 | C5 | 121.5° | 119.3° |
| C9 | C8 | C7 | 120.6° | 119.8° |
| C9 | C8 | H5 | 119.7° | 120.1° |
| S1 | C33 | C34 | 116.4° | 110.4° |
| C33 | C34 | C35 | 108.1° | 109.5° |
| C33 | C34 | H39 | 109.8° | 109.5° |
| C33 | C34 | H40 | 109.8° | 109.5° |
| C10 | C5 | C6 | 119.5° | 119.8° |
| C10 | C5 | H2 | 120.3° | 120.1° |
| C34 | C35 | C36 | 112.8° | 109.4° |
| C35 | C34 | H39 | 109.8° | 109.5° |
| C35 | C34 | H40 | 109.8° | 109.5° |
| C34 | C35 | H41 | 108.6° | 109.5° |
| C34 | C35 | H42 | 108.6° | 109.5° |
| C35 | C36 | C37 | 110.4° | 109.5° |
| C36 | C35 | H41 | 108.6° | 109.4° |
| C36 | C35 | H42 | 108.7° | 109.4° |
| C35 | C36 | H43 | 109.3° | 109.5° |
| C35 | C36 | H44 | 109.2° | 109.5° |
| C8 | C7 | C6 | 119.0° | 120.5° |
| C8 | C7 | H4 | 120.5° | 119.8° |
| C7 | C8 | H5 | 119.7° | 120.1° |
| O5 | C37 | C36 | 117.8° | 120.0° |
| O5 | C37 | O6 | 128.0° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.7° |
| C6 | C5 | H2 | 120.3° | 120.1° |
| C5 | C6 | H3 | 120.6° | 119.6° |
| C36 | C37 | O6 | 112.8° | 120.0° |
| C37 | C36 | H43 | 109.2° | 109.5° |
| C37 | C36 | H44 | 109.2° | 109.4° |
| C37 | O6 | H45 | 109.5° | 117.0° |
| C7 | C6 | H3 | 120.6° | 119.7° |
| C6 | C7 | H4 | 120.5° | 119.7° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.4° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H29 | C29 | H30 | 109.5° | 109.5° |
| H31 | C30 | H32 | 109.5° | 109.5° |
| H33 | C31 | H34 | 109.5° | 109.4° |
| H35 | C32 | H36 | 109.4° | 109.5° |
| H39 | C34 | H40 | 109.5° | 109.5° |
| H41 | C35 | H42 | 109.5° | 109.5° |
| H43 | C36 | H44 | 109.5° | 109.5° |
| H51 | C42 | H52 | 109.4° | 109.5° |
| H55 | C43 | H56 | 109.4° | 109.5° |
| H64 | N10 | H65 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C48 | N2 | H63 | 180.0° | 179.7° |
| N1 | C48 | N2 | C1 | 1.7° | 0.6° |
| C48 | N1 | C3 | N10 | 179.3° | 180.0° |
| C48 | N1 | C3 | C2 | 2.9° | 0.0° |
| N2 | C48 | N1 | C3 | 1.0° | 0.3° |
| C48 | N2 | C1 | C2 | 2.4° | 0.5° |
| C48 | N2 | C1 | N8 | 179.7° | 179.8° |
| N1 | C3 | N10 | C2 | 176.3° | 180.0° |
| N1 | C3 | C2 | C1 | 2.2° | 0.0° |
| N1 | C3 | C2 | N9 | 178.6° | 180.0° |
| C3 | N1 | C48 | H63 | 179.0° | 180.0° |
| N1 | C3 | N10 | H64 | 0.0° | 180.0° |
| N1 | C3 | N10 | H65 | 120.0° | 0.1° |
| N2 | C1 | C2 | C3 | 0.5° | 0.3° |
| N2 | C1 | C2 | N8 | 178.3° | 179.7° |
| N2 | C1 | C2 | N9 | 178.8° | 179.7° |
| N2 | C1 | N8 | C47 | 5.8° | 0.3° |
| N2 | C1 | N8 | C4 | 177.1° | 179.7° |
| C1 | N2 | C48 | H63 | 178.3° | 179.8° |
| N10 | C3 | C2 | C1 | 178.5° | 180.0° |
| N10 | C3 | C2 | N9 | 2.3° | 0.0° |
| C3 | N10 | H64 | H65 | 120.0° | 179.9° |
| C3 | C2 | C1 | N9 | 179.3° | 180.0° |
| C3 | C2 | C1 | N8 | 178.8° | 180.0° |
| C3 | C2 | N9 | C4 | 177.5° | 180.0° |
| C2 | C3 | N10 | H64 | 176.3° | 0.0° |
| C2 | C3 | N10 | H65 | 56.4° | 180.0° |
| C2 | C1 | N8 | C47 | 176.2° | 180.0° |
| C2 | C1 | N8 | C4 | 0.9° | 0.0° |
| C1 | C2 | N9 | C4 | 1.8° | 0.0° |
| N8 | C1 | C2 | N9 | 0.5° | 0.0° |
| C1 | N8 | C47 | C4 | 176.5° | 180.0° |
| C1 | N8 | C47 | O17 | 97.6° | 156.5° |
| C1 | N8 | C47 | C46 | 150.1° | 89.4° |
| C1 | N8 | C4 | N9 | 2.0° | 0.0° |
| C1 | N8 | C4 | H1 | 178.0° | 180.0° |
| C1 | N8 | C47 | H62 | 19.9° | 33.6° |
| C2 | N9 | C4 | N8 | 2.4° | 0.0° |
| C2 | N9 | C4 | H1 | 177.6° | 180.0° |
| O18 | C45 | C46 | O19 | 32.9° | 20.4° |
| O18 | C45 | C46 | C47 | 79.8° | 97.8° |
| O18 | C45 | C44 | O17 | 101.6° | 120.7° |
| O18 | C45 | C46 | C44 | 113.4° | 118.7° |
| O18 | C45 | C46 | H58 | 127.6° | 122.6° |
| O18 | C45 | C44 | H58 | 123.3° | 122.6° |
| O18 | C45 | C44 | C43 | 138.8° | 119.8° |
| O18 | C45 | C44 | H57 | 16.4° | 1.2° |
| O18 | C45 | C46 | H60 | 162.2° | 143.9° |
| O19 | C46 | C47 | N8 | 90.4° | 86.3° |
| O19 | C46 | C47 | O17 | 159.0° | 155.1° |
| O19 | C46 | C47 | C45 | 118.9° | 118.2° |
| O19 | C46 | C47 | H60 | 123.3° | 123.6° |
| O19 | C46 | C45 | H60 | 129.2° | 123.5° |
| O19 | C46 | C45 | C44 | 146.4° | 139.1° |
| O19 | C46 | C45 | H58 | 94.6° | 102.2° |
| O19 | C46 | C47 | H62 | 40.0° | 36.6° |
| N8 | C47 | O17 | C46 | 124.0° | 118.6° |
| N8 | C47 | O17 | H62 | 117.4° | 122.8° |
| N8 | C47 | C46 | H62 | 130.4° | 122.9° |
| N8 | C47 | O17 | C44 | 156.6° | 158.6° |
| N8 | C47 | C46 | C45 | 150.7° | 155.5° |
| C47 | N8 | C4 | N9 | 175.0° | 179.9° |
| C47 | N8 | C4 | H1 | 5.0° | 0.0° |
| N8 | C47 | C46 | H60 | 32.8° | 37.3° |
| O17 | C47 | C46 | H62 | 119.0° | 118.5° |
| O17 | C47 | N8 | C4 | 79.0° | 23.5° |
| O17 | C47 | C46 | C45 | 40.1° | 37.0° |
| C47 | O17 | C44 | C45 | 10.1° | 26.5° |
| C47 | O17 | C44 | C43 | 135.4° | 146.0° |
| C47 | O17 | C44 | H57 | 106.2° | 93.1° |
| O17 | C47 | C46 | H60 | 77.7° | 81.2° |
| C46 | C47 | N8 | C4 | 33.4° | 90.6° |
| C46 | C47 | O17 | C44 | 32.5° | 39.9° |
| C47 | C46 | C45 | H60 | 118.0° | 118.2° |
| C47 | C46 | C45 | C44 | 33.7° | 20.9° |
| C47 | C46 | C45 | H58 | 152.7° | 139.6° |
| C47 | C46 | O19 | H61 | 180.0° | 174.1° |
| N8 | C4 | N9 | H1 | 180.0° | 180.0° |
| C4 | N8 | C47 | H62 | 163.6° | 146.4° |
| O17 | C44 | C45 | C46 | 15.6° | 2.0° |
| O17 | C44 | C45 | C43 | 119.5° | 119.5° |
| O17 | C44 | C45 | H57 | 118.0° | 119.5° |
| O17 | C44 | C43 | H57 | 119.7° | 121.0° |
| O17 | C44 | C43 | O16 | 177.6° | 66.7° |
| O17 | C44 | C43 | H55 | 58.5° | 53.3° |
| O17 | C44 | C43 | H56 | 63.3° | 173.3° |
| O17 | C44 | C45 | H58 | 135.1° | 116.7° |
| C44 | O17 | C47 | H62 | 86.1° | 78.6° |
| C46 | C45 | C44 | H58 | 119.5° | 118.7° |
| C46 | C45 | C44 | C43 | 103.9° | 121.5° |
| C46 | C45 | C44 | H57 | 133.6° | 117.5° |
| C46 | C45 | O18 | H59 | 180.0° | 65.2° |
| C45 | C46 | O19 | H61 | 70.3° | 61.4° |
| C45 | C46 | C47 | H62 | 78.9° | 81.6° |
| C45 | C44 | C43 | H57 | 122.1° | 121.0° |
| C45 | C44 | C43 | O16 | 59.4° | 175.3° |
| C45 | C44 | C43 | H55 | 59.7° | 64.7° |
| C45 | C44 | C43 | H56 | 178.6° | 55.3° |
| C44 | C45 | O18 | H59 | 68.1° | 180.0° |
| C44 | C45 | C46 | H60 | 84.4° | 97.4° |
| C44 | C43 | O16 | H55 | 119.1° | 120.0° |
| C44 | C43 | O16 | H56 | 119.1° | 120.0° |
| C44 | C43 | O16 | P2 | 167.3° | 180.0° |
| C44 | C43 | H55 | H56 | 122.6° | 120.0° |
| C43 | C44 | C45 | H58 | 15.6° | 2.8° |
| O12 | P1 | O11 | O13 | 126.0° | 120.0° |
| O12 | P1 | O11 | O10 | 123.4° | 120.0° |
| O12 | P1 | O13 | O10 | 126.2° | 120.0° |
| O12 | P1 | O10 | C42 | 43.4° | 55.0° |
| O12 | P1 | O13 | P2 | 39.7° | 45.0° |
| O12 | P1 | O11 | H53 | 0.0° | 180.0° |
| C43 | O16 | P2 | O13 | 50.9° | 175.0° |
| C43 | O16 | P2 | O15 | 174.0° | 55.0° |
| C43 | O16 | P2 | O14 | 50.9° | 65.0° |
| O16 | C43 | H55 | H56 | 122.6° | 120.0° |
| O16 | C43 | C44 | H57 | 62.7° | 54.3° |
| O16 | P2 | O13 | P1 | 91.8° | 165.0° |
| O16 | P2 | O13 | O15 | 131.2° | 120.0° |
| O16 | P2 | O13 | O14 | 111.9° | 120.0° |
| O16 | P2 | O15 | O14 | 122.6° | 119.9° |
| O16 | P2 | O14 | H54 | 124.8° | 60.0° |
| P2 | O16 | C43 | H55 | 73.6° | 60.0° |
| P2 | O16 | C43 | H56 | 48.2° | 60.0° |
| O11 | P1 | O13 | O10 | 109.9° | 119.9° |
| O11 | P1 | O10 | C42 | 80.1° | 65.0° |
| O11 | P1 | O13 | P2 | 163.5° | 75.0° |
| O13 | P1 | O10 | C42 | 171.7° | 175.0° |
| P1 | O13 | P2 | O15 | 39.4° | 45.0° |
| P1 | O13 | P2 | O14 | 156.3° | 75.0° |
| O13 | P1 | O11 | H53 | 126.0° | 60.0° |
| P1 | O10 | C42 | C41 | 148.3° | 180.0° |
| O10 | P1 | O13 | P2 | 86.6° | 165.0° |
| P1 | O10 | C42 | H51 | 28.8° | 60.0° |
| P1 | O10 | C42 | H52 | 92.2° | 60.0° |
| O10 | P1 | O11 | H53 | 123.4° | 60.0° |
| O10 | C42 | C41 | H51 | 119.5° | 120.0° |
| O10 | C42 | C41 | H52 | 119.5° | 120.0° |
| O10 | C42 | C41 | C40 | 49.6° | 175.0° |
| O10 | C42 | C41 | O8 | 66.5° | 67.4° |
| O10 | C42 | C41 | H50 | 172.6° | 54.0° |
| O10 | C42 | H51 | H52 | 121.5° | 120.0° |
| C42 | C41 | C40 | O9 | 86.5° | 123.3° |
| C42 | C41 | C40 | O8 | 118.8° | 119.3° |
| C42 | C41 | C40 | H50 | 123.2° | 121.1° |
| C42 | C41 | O8 | H50 | 119.8° | 121.3° |
| C42 | C41 | C40 | C39 | 156.6° | 117.8° |
| C42 | C41 | O8 | C38 | 148.2° | 93.2° |
| C42 | C41 | C40 | H48 | 39.1° | 0.8° |
| C41 | C42 | H51 | H52 | 121.5° | 120.1° |
| O13 | P2 | O15 | O14 | 109.0° | 120.0° |
| O13 | P2 | O14 | H54 | 125.1° | 60.0° |
| O15 | P2 | O14 | H54 | 0.0° | 180.0° |
| O1 | C15 | C14 | N4 | 178.6° | 179.9° |
| O1 | C15 | C14 | N5 | 37.0° | 0.1° |
| O1 | C15 | C14 | C13 | 85.7° | 120.1° |
| O1 | C15 | N4 | C16 | 5.2° | 0.0° |
| O1 | C15 | C14 | H10 | 157.1° | 120.0° |
| O1 | C15 | N4 | H11 | 174.8° | 179.9° |
| O3 | C21 | O4 | C22 | 10.7° | 0.0° |
| O3 | C21 | O4 | N6 | 179.3° | 180.0° |
| O3 | C21 | N6 | C20 | 6.7° | 0.0° |
| O3 | C21 | N6 | H21 | 173.3° | 180.0° |
| O9 | C40 | C41 | C39 | 116.9° | 118.9° |
| O9 | C40 | C41 | H48 | 125.7° | 122.6° |
| O9 | C40 | C41 | O8 | 154.6° | 117.4° |
| O9 | C40 | C39 | H48 | 124.8° | 122.4° |
| O9 | C40 | C39 | O7 | 39.0° | 26.4° |
| O9 | C40 | C39 | C38 | 153.6° | 140.0° |
| O9 | C40 | C39 | H47 | 88.5° | 99.0° |
| O9 | C40 | C41 | H50 | 36.7° | 2.3° |
| C40 | C41 | O8 | H50 | 116.2° | 119.4° |
| C41 | C40 | C39 | H48 | 117.1° | 118.4° |
| C40 | C41 | O8 | C38 | 24.2° | 26.0° |
| C41 | C40 | C39 | O7 | 79.1° | 92.8° |
| C41 | C40 | C39 | C38 | 35.5° | 20.9° |
| C41 | C40 | C39 | H47 | 153.4° | 141.9° |
| C41 | C40 | O9 | H49 | 180.0° | 65.0° |
| C40 | C41 | C42 | H51 | 69.9° | 55.0° |
| C40 | C41 | C42 | H52 | 169.1° | 65.0° |
| O8 | C41 | C40 | C39 | 37.7° | 1.5° |
| C41 | O8 | C38 | C39 | 1.4° | 40.0° |
| C41 | O8 | C38 | S1 | 116.9° | 147.3° |
| C41 | O8 | C38 | H46 | 120.3° | 84.7° |
| O8 | C41 | C40 | H48 | 79.7° | 120.0° |
| O8 | C41 | C42 | H51 | 174.0° | 172.6° |
| O8 | C41 | C42 | H52 | 53.0° | 52.5° |
| O4 | C22 | C23 | H22 | 120.2° | 120.1° |
| O4 | C22 | C23 | H23 | 120.3° | 120.0° |
| C22 | O4 | C21 | N6 | 170.0° | 180.0° |
| O4 | C22 | C23 | C28 | 150.4° | 90.3° |
| O4 | C22 | C23 | C24 | 33.5° | 90.0° |
| O4 | C22 | H22 | H23 | 119.3° | 120.1° |
| C23 | C22 | O4 | C21 | 141.1° | 180.0° |
| C22 | C23 | C28 | C24 | 176.2° | 179.7° |
| C22 | C23 | C28 | C27 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 179.5° | 180.0° |
| C23 | C22 | H22 | H23 | 119.2° | 119.9° |
| C22 | C23 | C24 | H24 | 0.5° | 0.0° |
| C22 | C23 | C28 | H28 | 0.0° | 0.0° |
| C18 | C16 | C17 | N4 | 125.6° | 120.0° |
| C18 | C16 | C17 | H12 | 116.4° | 120.0° |
| C18 | C16 | N4 | C15 | 68.5° | 155.0° |
| C18 | C16 | N4 | H12 | 115.0° | 120.0° |
| C18 | C16 | N4 | H11 | 111.5° | 25.1° |
| C18 | C16 | C17 | H13 | 180.0° | 60.0° |
| C18 | C16 | C17 | H14 | 60.0° | 180.0° |
| C18 | C16 | C17 | H15 | 60.0° | 60.0° |
| C16 | C18 | H16 | H17 | 120.0° | 120.0° |
| C16 | C18 | H16 | H18 | 120.0° | 120.0° |
| C16 | C18 | H17 | H18 | 120.0° | 120.0° |
| O4 | C21 | N6 | C20 | 174.0° | 180.0° |
| O4 | C21 | N6 | H21 | 6.0° | 0.0° |
| C21 | O4 | C22 | H22 | 98.7° | 60.0° |
| C21 | O4 | C22 | H23 | 20.8° | 60.1° |
| C21 | N6 | C20 | H21 | 180.0° | 180.0° |
| C21 | N6 | C20 | C19 | 56.1° | 60.0° |
| C21 | N6 | C20 | C29 | 175.3° | 60.0° |
| C21 | N6 | C20 | H20 | 64.2° | 180.0° |
| C17 | C16 | N4 | C15 | 58.7° | 84.9° |
| C17 | C16 | N4 | H12 | 117.9° | 120.0° |
| C17 | C16 | N4 | H11 | 121.3° | 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 | 180.0° | 180.0° |
| C17 | C16 | C18 | H17 | 60.0° | 60.0° |
| C17 | C16 | C18 | H18 | 60.0° | 60.0° |
| C40 | C39 | C38 | O8 | 22.3° | 37.1° |
| C40 | C39 | O7 | C38 | 110.3° | 109.1° |
| C40 | C39 | O7 | H47 | 126.7° | 125.8° |
| C40 | C39 | C38 | H47 | 118.1° | 121.3° |
| C40 | C39 | O7 | C33 | 157.6° | 154.7° |
| C40 | C39 | C38 | S1 | 148.2° | 150.5° |
| C40 | C39 | C38 | H46 | 97.2° | 87.3° |
| C39 | C40 | O9 | H49 | 67.3° | 180.0° |
| C39 | C40 | C41 | H50 | 80.2° | 121.2° |
| C23 | C28 | C27 | H28 | 180.0° | 179.8° |
| C23 | C28 | C27 | C26 | 2.2° | 0.6° |
| C28 | C23 | C24 | C25 | 3.5° | 0.3° |
| C28 | C23 | C22 | H22 | 30.2° | 149.7° |
| C28 | C23 | C22 | H23 | 89.3° | 29.7° |
| C28 | C23 | C24 | H24 | 176.5° | 179.7° |
| C23 | C28 | C27 | H27 | 177.8° | 179.7° |
| C27 | C28 | C23 | C24 | 3.8° | 0.5° |
| C28 | C27 | C26 | H27 | 180.0° | 179.7° |
| C28 | C27 | C26 | C25 | 0.1° | 0.3° |
| C28 | C27 | C26 | H26 | 179.9° | 179.8° |
| C15 | C14 | N5 | C13 | 122.6° | 120.0° |
| C15 | C14 | N5 | H10 | 119.9° | 120.1° |
| C15 | C14 | N5 | C19 | 161.3° | 85.0° |
| C15 | C14 | C13 | H10 | 117.6° | 120.0° |
| C15 | C14 | C13 | C12 | 75.9° | 175.0° |
| C14 | C15 | N4 | C16 | 173.3° | 179.9° |
| C15 | C14 | C13 | H8 | 163.7° | 54.9° |
| C15 | C14 | C13 | H9 | 44.5° | 65.0° |
| C14 | C15 | N4 | H11 | 6.7° | 0.0° |
| C15 | C14 | N5 | H19 | 18.7° | 95.0° |
| N4 | C15 | C14 | N5 | 144.4° | 180.0° |
| N4 | C15 | C14 | C13 | 92.8° | 60.0° |
| C15 | N4 | C16 | H11 | 180.0° | 179.9° |
| N4 | C15 | C14 | H10 | 24.3° | 59.9° |
| C15 | N4 | C16 | H12 | 176.5° | 35.0° |
| C14 | N5 | C19 | H19 | 180.0° | 180.0° |
| C14 | N5 | C19 | C20 | 179.8° | 180.0° |
| N5 | C14 | C13 | H10 | 118.1° | 120.0° |
| N5 | C14 | C13 | C12 | 159.8° | 65.0° |
| C14 | N5 | C19 | O2 | 10.1° | 0.0° |
| N5 | C14 | C13 | H8 | 39.4° | 175.0° |
| N5 | C14 | C13 | H9 | 79.8° | 55.0° |
| N5 | C19 | C20 | N6 | 133.8° | 160.0° |
| N5 | C19 | C20 | O2 | 170.4° | 180.0° |
| N5 | C19 | C20 | C29 | 107.1° | 80.0° |
| C19 | N5 | C14 | C13 | 76.1° | 155.0° |
| C19 | N5 | C14 | H10 | 41.4° | 35.1° |
| N5 | C19 | C20 | H20 | 13.0° | 40.0° |
| N6 | C20 | C19 | C29 | 119.1° | 120.1° |
| N6 | C20 | C19 | H20 | 120.8° | 119.9° |
| N6 | C20 | C29 | H20 | 120.9° | 120.0° |
| N6 | C20 | C29 | C30 | 169.0° | 65.0° |
| N6 | C20 | C19 | O2 | 55.8° | 20.0° |
| N6 | C20 | C29 | H29 | 48.7° | 55.0° |
| N6 | C20 | C29 | H30 | 70.8° | 175.0° |
| C19 | C20 | C29 | H20 | 120.1° | 120.0° |
| C19 | C20 | C29 | C30 | 72.1° | 175.0° |
| C20 | C19 | N5 | H19 | 0.2° | 0.0° |
| C19 | C20 | N6 | H21 | 123.9° | 120.0° |
| C19 | C20 | C29 | H29 | 167.7° | 65.1° |
| C19 | C20 | C29 | H30 | 48.2° | 55.0° |
| C20 | C29 | C30 | H29 | 120.3° | 119.9° |
| C20 | C29 | C30 | H30 | 120.3° | 120.0° |
| C20 | C29 | C30 | C31 | 168.1° | 180.0° |
| C29 | C20 | C19 | O2 | 63.3° | 100.0° |
| C29 | C20 | N6 | H21 | 4.8° | 120.0° |
| C20 | C29 | H29 | H30 | 119.3° | 120.0° |
| C20 | C29 | C30 | H31 | 48.1° | 60.1° |
| C20 | C29 | C30 | H32 | 71.9° | 60.0° |
| C14 | C13 | C12 | H8 | 120.4° | 120.1° |
| C14 | C13 | C12 | H9 | 120.4° | 119.9° |
| C14 | C13 | C12 | C11 | 104.6° | 95.1° |
| C14 | C13 | C12 | C9 | 76.0° | 86.2° |
| C14 | C13 | H8 | H9 | 118.8° | 120.0° |
| C13 | C14 | N5 | H19 | 103.9° | 25.0° |
| C13 | C12 | C11 | C9 | 179.5° | 178.9° |
| C13 | C12 | C11 | N3 | 178.5° | 179.9° |
| C13 | C12 | C9 | C10 | 177.9° | 179.9° |
| C13 | C12 | C9 | C8 | 1.0° | 0.8° |
| C13 | C12 | C11 | H7 | 1.5° | 1.0° |
| C12 | C13 | H8 | H9 | 118.8° | 120.0° |
| C12 | C13 | C14 | H10 | 41.7° | 55.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.4° | 0.0° |
| C24 | C23 | C22 | H22 | 153.7° | 30.1° |
| C24 | C23 | C22 | H23 | 86.8° | 150.0° |
| C23 | C24 | C25 | H25 | 178.6° | 180.0° |
| C24 | C23 | C28 | H28 | 176.2° | 179.7° |
| N4 | C16 | C17 | H13 | 54.4° | 179.9° |
| N4 | C16 | C17 | H14 | 174.4° | 60.0° |
| N4 | C16 | C17 | H15 | 65.6° | 60.0° |
| N4 | C16 | C18 | H16 | 52.0° | 59.9° |
| N4 | C16 | C18 | H17 | 68.0° | 180.0° |
| N4 | C16 | C18 | H18 | 172.0° | 60.1° |
| O8 | C38 | C39 | O7 | 95.6° | 76.5° |
| O8 | C38 | C39 | S1 | 125.8° | 113.4° |
| O8 | C38 | C39 | H46 | 119.6° | 124.4° |
| O8 | C38 | S1 | H46 | 124.7° | 128.0° |
| O8 | C38 | S1 | C33 | 113.2° | 91.5° |
| O8 | C38 | C39 | H47 | 140.4° | 158.5° |
| C38 | O8 | C41 | H50 | 92.0° | 145.5° |
| C29 | C30 | C31 | H31 | 120.0° | 119.9° |
| C29 | C30 | C31 | H32 | 120.0° | 120.0° |
| C29 | C30 | C31 | C32 | 172.0° | 180.0° |
| C30 | C29 | C20 | H20 | 48.1° | 55.0° |
| C30 | C29 | H29 | H30 | 119.2° | 120.0° |
| C29 | C30 | H31 | H32 | 119.9° | 120.0° |
| C29 | C30 | C31 | H33 | 51.4° | 60.0° |
| C29 | C30 | C31 | H34 | 67.5° | 60.0° |
| C30 | C31 | C32 | H33 | 120.6° | 120.0° |
| C30 | C31 | C32 | H34 | 120.6° | 120.0° |
| C30 | C31 | C32 | N7 | 175.4° | 180.0° |
| C31 | C30 | C29 | H29 | 71.6° | 60.1° |
| C31 | C30 | C29 | H30 | 47.9° | 60.0° |
| C31 | C30 | H31 | H32 | 119.9° | 120.0° |
| C30 | C31 | H33 | H34 | 118.3° | 120.0° |
| C30 | C31 | C32 | H35 | 65.0° | 60.0° |
| C30 | C31 | C32 | H36 | 55.9° | 60.0° |
| O2 | C19 | N5 | H19 | 169.9° | 180.0° |
| O2 | C19 | C20 | H20 | 176.6° | 140.0° |
| C12 | C11 | N3 | H7 | 180.0° | 179.1° |
| C12 | C11 | N3 | C10 | 0.0° | 0.6° |
| C11 | C12 | C9 | C10 | 1.6° | 1.0° |
| C11 | C12 | C9 | C8 | 178.5° | 179.8° |
| C12 | C11 | N3 | H6 | 180.0° | 179.3° |
| C11 | C12 | C13 | H8 | 135.0° | 25.0° |
| C11 | C12 | C13 | H9 | 15.8° | 145.0° |
| N3 | C11 | C12 | C9 | 1.0° | 1.0° |
| C11 | N3 | C10 | H6 | 180.0° | 180.0° |
| C11 | N3 | C10 | C9 | 1.0° | 0.0° |
| C11 | N3 | C10 | C5 | 179.4° | 179.3° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C27 | C26 | C25 | H25 | 179.7° | 180.0° |
| C26 | C27 | C28 | H28 | 177.8° | 179.7° |
| C12 | C9 | C10 | N3 | 1.6° | 0.6° |
| C12 | C9 | C10 | C8 | 177.3° | 179.4° |
| C12 | C9 | C10 | C5 | 179.8° | 180.0° |
| C12 | C9 | C8 | C7 | 179.9° | 179.5° |
| C12 | C9 | C8 | H5 | 0.1° | 0.6° |
| C9 | C12 | C11 | H7 | 179.0° | 179.9° |
| C9 | C12 | C13 | H8 | 44.4° | 153.8° |
| C9 | C12 | C13 | H9 | 163.6° | 33.8° |
| O7 | C39 | C38 | H47 | 124.0° | 125.0° |
| O7 | C39 | C38 | S1 | 30.2° | 36.9° |
| C39 | O7 | C33 | N7 | 161.0° | 147.9° |
| C39 | O7 | C33 | S1 | 40.8° | 29.1° |
| C39 | O7 | C33 | C34 | 85.0° | 89.7° |
| O7 | C39 | C38 | H46 | 144.8° | 159.0° |
| O7 | C39 | C40 | H48 | 163.8° | 148.8° |
| C38 | C39 | O7 | C33 | 47.3° | 45.6° |
| C39 | C38 | S1 | H46 | 116.4° | 122.4° |
| C39 | C38 | S1 | C33 | 5.6° | 18.0° |
| C38 | C39 | C40 | H48 | 81.6° | 97.5° |
| C31 | C32 | N7 | H35 | 119.5° | 120.0° |
| C31 | C32 | N7 | H36 | 119.5° | 120.0° |
| C31 | C32 | N7 | C33 | 160.8° | 180.0° |
| C32 | C31 | C30 | H31 | 68.0° | 60.0° |
| C32 | C31 | C30 | H32 | 52.0° | 60.0° |
| C32 | C31 | H33 | H34 | 118.3° | 120.0° |
| C31 | C32 | H35 | H36 | 121.4° | 120.0° |
| C31 | C32 | N7 | H37 | 77.5° | 56.0° |
| C32 | N7 | C33 | O7 | 67.8° | 55.8° |
| C32 | N7 | C33 | H37 | 121.7° | 123.9° |
| C32 | N7 | C33 | S1 | 42.8° | 59.3° |
| C32 | N7 | C33 | C34 | 175.7° | 178.4° |
| N7 | C32 | C31 | H33 | 54.9° | 60.0° |
| N7 | C32 | C31 | H34 | 64.0° | 60.0° |
| N7 | C32 | H35 | H36 | 121.5° | 120.0° |
| O7 | C33 | S1 | C38 | 18.9° | 4.1° |
| O7 | C33 | N7 | S1 | 110.6° | 115.1° |
| O7 | C33 | N7 | C34 | 116.5° | 122.5° |
| O7 | C33 | S1 | C34 | 122.3° | 118.9° |
| O7 | C33 | C34 | C35 | 42.1° | 178.4° |
| O7 | C33 | N7 | H37 | 53.9° | 68.1° |
| O7 | C33 | C34 | H39 | 161.9° | 61.6° |
| O7 | C33 | C34 | H40 | 77.7° | 58.4° |
| C33 | O7 | C39 | H47 | 75.7° | 79.5° |
| C38 | S1 | C33 | N7 | 127.6° | 122.9° |
| C38 | S1 | C33 | C34 | 103.4° | 114.8° |
| S1 | C38 | C39 | H47 | 93.8° | 88.1° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 179.7° | 180.0° |
| N3 | C10 | C9 | C5 | 178.6° | 179.4° |
| N3 | C10 | C9 | C8 | 178.9° | 180.0° |
| N3 | C10 | C5 | C6 | 180.0° | 179.8° |
| N3 | C10 | C5 | H2 | 0.0° | 0.5° |
| C10 | N3 | C11 | H7 | 180.0° | 179.7° |
| C26 | C25 | C24 | H24 | 178.6° | 180.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| N7 | C33 | S1 | C34 | 129.0° | 122.3° |
| N7 | C33 | C34 | C35 | 67.0° | 56.0° |
| C33 | N7 | C32 | H35 | 41.3° | 60.0° |
| C33 | N7 | C32 | H36 | 79.7° | 60.0° |
| N7 | C33 | C34 | H39 | 52.8° | 176.0° |
| N7 | C33 | C34 | H40 | 173.2° | 64.0° |
| C10 | C9 | C8 | C7 | 3.5° | 0.3° |
| C9 | C10 | C5 | C6 | 1.8° | 0.6° |
| C9 | C10 | C5 | H2 | 178.3° | 179.7° |
| C10 | C9 | C8 | H5 | 176.5° | 179.8° |
| C9 | C10 | N3 | H6 | 179.1° | 180.0° |
| C8 | C9 | C10 | C5 | 2.5° | 0.6° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 3.8° | 0.1° |
| C9 | C8 | C7 | H4 | 176.1° | 180.0° |
| S1 | C33 | C34 | C35 | 160.2° | 66.4° |
| S1 | C33 | N7 | H37 | 164.5° | 176.8° |
| S1 | C33 | C34 | H39 | 80.0° | 53.6° |
| S1 | C33 | C34 | H40 | 40.4° | 173.6° |
| C33 | S1 | C38 | H46 | 122.0° | 140.5° |
| C33 | C34 | C35 | H39 | 119.8° | 120.0° |
| C33 | C34 | C35 | H40 | 119.8° | 120.0° |
| C33 | C34 | C35 | C36 | 172.0° | 176.8° |
| C34 | C33 | N7 | H37 | 62.6° | 54.4° |
| C33 | C34 | H39 | H40 | 120.6° | 120.0° |
| C33 | C34 | C35 | H41 | 51.6° | 56.8° |
| C33 | C34 | C35 | H42 | 67.4° | 63.3° |
| C10 | C5 | C6 | H2 | 180.0° | 179.7° |
| C10 | C5 | C6 | C7 | 2.1° | 0.4° |
| C10 | C5 | C6 | H3 | 177.9° | 179.7° |
| C5 | C10 | N3 | H6 | 0.7° | 0.7° |
| C34 | C35 | C36 | H41 | 120.5° | 120.0° |
| C34 | C35 | C36 | H42 | 120.5° | 120.0° |
| C34 | C35 | C36 | C37 | 62.1° | 180.0° |
| C35 | C34 | H39 | H40 | 120.6° | 120.0° |
| C34 | C35 | H41 | H42 | 118.5° | 120.1° |
| C34 | C35 | C36 | H43 | 177.7° | 60.0° |
| C34 | C35 | C36 | H44 | 58.0° | 60.0° |
| C35 | C36 | C37 | O5 | 56.9° | 0.1° |
| C35 | C36 | C37 | H43 | 120.2° | 120.0° |
| C35 | C36 | C37 | H44 | 120.1° | 120.0° |
| C35 | C36 | C37 | O6 | 111.0° | 180.0° |
| C36 | C35 | C34 | H39 | 68.2° | 63.2° |
| C36 | C35 | C34 | H40 | 52.2° | 56.8° |
| C36 | C35 | H41 | H42 | 118.5° | 120.0° |
| C35 | C36 | H43 | H44 | 119.6° | 120.0° |
| C8 | C7 | C6 | C5 | 3.0° | 0.1° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 176.9° | 180.0° |
| O5 | C37 | C36 | O6 | 167.9° | 179.9° |
| O5 | C37 | C36 | H43 | 63.2° | 119.9° |
| O5 | C37 | C36 | H44 | 177.1° | 120.0° |
| O5 | C37 | O6 | H45 | 0.0° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H4 | 176.9° | 180.0° |
| C37 | C36 | C35 | H41 | 58.4° | 60.0° |
| C37 | C36 | C35 | H42 | 177.4° | 60.1° |
| C37 | C36 | H43 | H44 | 119.5° | 120.0° |
| C36 | C37 | O6 | H45 | 166.5° | 180.0° |
| O6 | C37 | C36 | H43 | 128.8° | 59.9° |
| O6 | C37 | C36 | H44 | 9.2° | 60.1° |
| C7 | C6 | C5 | H2 | 178.0° | 180.0° |
| C6 | C7 | C8 | H5 | 176.2° | 180.0° |
| H2 | C5 | C6 | H3 | 2.1° | 0.1° |
| H3 | C6 | C7 | H4 | 3.1° | 0.1° |
| H4 | C7 | C8 | H5 | 3.8° | 0.1° |
| H6 | N3 | C11 | H7 | 0.0° | 0.3° |
| H8 | C13 | C14 | H10 | 78.7° | 65.0° |
| H9 | C13 | C14 | H10 | 162.0° | 175.0° |
| H10 | C14 | N5 | H19 | 138.6° | 144.9° |
| H11 | N4 | C16 | H12 | 3.4° | 145.0° |
| H12 | C16 | C17 | H13 | 63.6° | 60.0° |
| H12 | C16 | C17 | H14 | 56.4° | 59.9° |
| H12 | C16 | C17 | H15 | 176.4° | 180.0° |
| H12 | C16 | C18 | H16 | 63.4° | 60.0° |
| H12 | C16 | C18 | H17 | 176.6° | 60.0° |
| H12 | C16 | C18 | H18 | 56.6° | 180.0° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
| H20 | C20 | N6 | H21 | 115.8° | 0.1° |
| H20 | C20 | C29 | H29 | 72.2° | 174.9° |
| H20 | C20 | C29 | H30 | 168.3° | 65.0° |
| H24 | C24 | C25 | H25 | 1.4° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 2.1° | 0.1° |
| H29 | C29 | C30 | H31 | 168.3° | 180.0° |
| H29 | C29 | C30 | H32 | 48.4° | 60.0° |
| H30 | C29 | C30 | H31 | 72.2° | 60.0° |
| H30 | C29 | C30 | H32 | 167.9° | 180.0° |
| H31 | C30 | C31 | H33 | 171.5° | 179.9° |
| H31 | C30 | C31 | H34 | 52.6° | 60.0° |
| H32 | C30 | C31 | H33 | 68.6° | 60.0° |
| H32 | C30 | C31 | H34 | 172.5° | 180.0° |
| H33 | C31 | C32 | H35 | 174.4° | 180.0° |
| H33 | C31 | C32 | H36 | 64.7° | 60.0° |
| H34 | C31 | C32 | H35 | 55.5° | 60.0° |
| H34 | C31 | C32 | H36 | 176.5° | 180.0° |
| H35 | C32 | N7 | H37 | 163.0° | 176.1° |
| H36 | C32 | N7 | H37 | 42.0° | 64.0° |
| H39 | C34 | C35 | H41 | 171.3° | 176.8° |
| H39 | C34 | C35 | H42 | 52.3° | 56.7° |
| H40 | C34 | C35 | H41 | 68.2° | 63.2° |
| H40 | C34 | C35 | H42 | 172.8° | 176.7° |
| H41 | C35 | C36 | H43 | 61.8° | 180.0° |
| H41 | C35 | C36 | H44 | 178.5° | 60.0° |
| H42 | C35 | C36 | H43 | 57.2° | 60.0° |
| H42 | C35 | C36 | H44 | 62.5° | 180.0° |
| H46 | C38 | C39 | H47 | 20.8° | 34.0° |
| H47 | C39 | C40 | H48 | 36.3° | 23.5° |
| H48 | C40 | O9 | H49 | 56.0° | 57.5° |
| H48 | C40 | C41 | H50 | 162.4° | 120.3° |
| H50 | C41 | C42 | H51 | 53.1° | 66.0° |
| H50 | C41 | C42 | H52 | 67.9° | 174.0° |
| H55 | C43 | C44 | H57 | 178.2° | 174.3° |
| H56 | C43 | C44 | H57 | 56.4° | 65.7° |
| H57 | C44 | C45 | H58 | 106.8° | 123.8° |
| H58 | C45 | O18 | H59 | 53.5° | 57.4° |
| H58 | C45 | C46 | H60 | 34.6° | 21.3° |
| H60 | C46 | O19 | H61 | 57.9° | 62.1° |
| H60 | C46 | C47 | H62 | 163.3° | 160.2° |
