A1IKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.34Å | |
| C2 | N | sing | 1.36Å | 1.37Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| C3 | O | sing | 1.44Å | 1.42Å | |
| O | C4 | sing | 1.46Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| O1 | C5 | sing | 1.43Å | 1.44Å | |
| P | O1 | sing | 1.61Å | 1.57Å | |
| O2 | P | doub | 1.48Å | 1.52Å | |
| S | P | sing | 2.12Å | 2.01Å | |
| O3 | P | sing | 1.61Å | 1.58Å | |
| C6 | O3 | sing | 1.43Å | 1.46Å | |
| C6 | C7 | sing | 1.57Å | 1.52Å | |
| C7 | O4 | sing | 1.46Å | 1.43Å | |
| O4 | C8 | sing | 1.44Å | 1.44Å | |
| C8 | C9 | sing | 1.56Å | 1.53Å | |
| C9 | C6 | sing | 1.57Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| O5 | C10 | sing | 1.43Å | 1.43Å | |
| P1 | O5 | sing | 1.61Å | 1.57Å | |
| O6 | P1 | doub | 1.48Å | 1.48Å | |
| S1 | P1 | sing | 2.12Å | 1.99Å | |
| O7 | P1 | sing | 1.61Å | 1.57Å | |
| C11 | O7 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.57Å | 1.52Å | |
| C12 | O8 | sing | 1.46Å | 1.43Å | |
| O8 | C13 | sing | 1.44Å | 1.44Å | |
| C13 | C14 | sing | 1.56Å | 1.53Å | |
| C14 | C11 | sing | 1.57Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| O9 | C15 | sing | 1.43Å | 1.43Å | |
| P2 | O9 | sing | 1.61Å | 1.56Å | |
| O10 | P2 | doub | 1.48Å | 1.49Å | |
| S2 | P2 | sing | 2.12Å | 2.01Å | |
| O11 | P2 | sing | 1.61Å | 1.57Å | |
| C16 | O11 | sing | 1.43Å | 1.46Å | |
| C16 | C17 | sing | 1.57Å | 1.53Å | |
| C17 | O12 | sing | 1.46Å | 1.43Å | |
| O12 | C18 | sing | 1.44Å | 1.44Å | |
| C18 | C19 | sing | 1.56Å | 1.53Å | |
| C19 | C16 | sing | 1.57Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| O13 | C20 | sing | 1.43Å | 1.43Å | |
| O14 | C19 | sing | 1.46Å | 1.45Å | |
| C21 | O14 | sing | 1.44Å | 1.43Å | |
| C17 | C21 | sing | 1.56Å | 1.53Å | |
| N1 | C21 | sing | 1.47Å | 1.48Å | |
| N1 | C22 | sing | 1.37Å | 1.38Å | |
| C22 | C23 | doub | 1.35Å | 1.35Å | |
| C24 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | C25 | sing | 1.42Å | 1.45Å | |
| O15 | C25 | doub | 1.22Å | 1.23Å | |
| C25 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C26 | sing | 1.35Å | 1.37Å | |
| C26 | N1 | sing | 1.35Å | 1.38Å | |
| O16 | C26 | doub | 1.22Å | 1.22Å | |
| O17 | C14 | sing | 1.46Å | 1.45Å | |
| C27 | O17 | sing | 1.44Å | 1.43Å | |
| C12 | C27 | sing | 1.56Å | 1.53Å | |
| N3 | C27 | sing | 1.47Å | 1.48Å | |
| N3 | C28 | sing | 1.36Å | 1.37Å | |
| C28 | C29 | doub | 1.35Å | 1.34Å | |
| C30 | C29 | sing | 1.51Å | 1.50Å | |
| C29 | C31 | sing | 1.41Å | 1.43Å | |
| C31 | N4 | doub | 1.33Å | 1.34Å | |
| N4 | C32 | sing | 1.33Å | 1.36Å | |
| C32 | N3 | sing | 1.35Å | 1.40Å | |
| O18 | C32 | doub | 1.22Å | 1.23Å | |
| N5 | C31 | sing | 1.38Å | 1.34Å | |
| O19 | C9 | sing | 1.46Å | 1.45Å | |
| C33 | O19 | sing | 1.44Å | 1.42Å | |
| C7 | C33 | sing | 1.56Å | 1.53Å | |
| N6 | C33 | sing | 1.47Å | 1.45Å | |
| N6 | C34 | sing | 1.36Å | 1.37Å | Aromatic |
| C34 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C35 | sing | 1.36Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.40Å | 1.41Å | Aromatic |
| N8 | C36 | sing | 1.38Å | 1.34Å | |
| C36 | N9 | sing | 1.33Å | 1.35Å | Aromatic |
| N9 | C37 | doub | 1.32Å | 1.34Å | Aromatic |
| C37 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C38 | doub | 1.33Å | 1.34Å | Aromatic |
| C38 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C35 | C38 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | C39 | sing | 1.56Å | 1.53Å | |
| C39 | O20 | sing | 1.44Å | 1.43Å | |
| O20 | C40 | sing | 1.46Å | 1.43Å | |
| C40 | C3 | sing | 1.59Å | 1.53Å | |
| C41 | C40 | sing | 1.57Å | 1.53Å | |
| C4 | C41 | sing | 1.57Å | 1.53Å | |
| O21 | C41 | sing | 1.43Å | 1.42Å | |
| N | C42 | sing | 1.35Å | 1.40Å | |
| C42 | O22 | doub | 1.22Å | 1.23Å | |
| N11 | C42 | sing | 1.33Å | 1.36Å | |
| C43 | N11 | doub | 1.33Å | 1.34Å | |
| C1 | C43 | sing | 1.41Å | 1.43Å | |
| N12 | C43 | sing | 1.38Å | 1.34Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.08Å | 1.08Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | H39 | sing | 1.08Å | 1.08Å | |
| C39 | H40 | sing | 1.09Å | 1.10Å | |
| C39 | H41 | sing | 1.09Å | 1.10Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å | |
| C41 | H43 | sing | 1.09Å | 1.10Å | |
| N12 | H44 | sing | 0.97Å | 1.00Å | |
| N12 | H45 | sing | 0.97Å | 1.00Å | |
| N5 | H46 | sing | 0.97Å | 1.00Å | |
| N5 | H47 | sing | 0.97Å | 1.00Å | |
| N8 | H48 | sing | 0.97Å | 1.00Å | |
| N8 | H49 | sing | 0.97Å | 1.00Å | |
| O13 | H50 | sing | 0.97Å | 0.95Å | |
| O21 | H51 | sing | 0.97Å | 0.95Å | |
| S | H52 | sing | 1.35Å | 1.30Å | |
| S1 | H53 | sing | 1.34Å | 1.30Å | |
| S2 | H54 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 123.5° | 120.5° |
| C | C1 | C43 | 120.5° | 120.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C2 | N | 122.6° | 119.3° |
| C2 | C1 | C43 | 116.0° | 119.0° |
| C1 | C2 | H9 | 118.7° | 120.3° |
| C2 | N | C3 | 121.8° | 119.9° |
| C2 | N | C42 | 120.1° | 120.3° |
| N | C2 | H9 | 118.7° | 120.4° |
| N | C3 | O | 109.0° | 110.2° |
| N | C3 | C40 | 114.7° | 111.2° |
| C3 | N | C42 | 118.1° | 119.8° |
| N | C3 | H8 | 110.0° | 110.3° |
| C3 | O | C4 | 106.9° | 107.0° |
| O | C3 | C40 | 103.1° | 105.0° |
| O | C3 | H8 | 110.7° | 110.3° |
| O | C4 | C5 | 110.3° | 116.3° |
| O | C4 | C39 | 106.7° | 103.8° |
| O | C4 | C41 | 101.6° | 102.0° |
| C4 | C5 | O1 | 109.4° | 109.5° |
| C5 | C4 | C39 | 120.8° | 116.4° |
| C5 | C4 | C41 | 115.6° | 116.7° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C5 | O1 | P | 121.1° | 123.0° |
| O1 | C5 | H5 | 109.5° | 109.4° |
| O1 | C5 | H6 | 109.5° | 109.5° |
| O1 | P | O2 | 110.3° | 109.5° |
| O1 | P | S | 111.4° | 109.5° |
| O1 | P | O3 | 98.9° | 109.5° |
| O2 | P | S | 117.7° | 109.5° |
| O2 | P | O3 | 109.1° | 109.4° |
| S | P | O3 | 107.7° | 109.5° |
| P | S | H52 | 102.0° | 103.0° |
| P | O3 | C6 | 122.9° | 123.0° |
| O3 | C6 | C7 | 111.5° | 112.6° |
| O3 | C6 | C9 | 111.6° | 112.5° |
| O3 | C6 | H7 | 114.2° | 112.1° |
| C6 | C7 | O4 | 104.6° | 101.2° |
| C7 | C6 | C9 | 91.6° | 93.2° |
| C6 | C7 | C33 | 99.7° | 99.0° |
| C6 | C7 | H1 | 114.5° | 117.4° |
| C7 | C6 | H7 | 113.0° | 112.5° |
| C7 | O4 | C8 | 105.6° | 107.0° |
| O4 | C7 | C33 | 105.4° | 103.8° |
| O4 | C7 | H1 | 116.3° | 116.3° |
| O4 | C8 | C9 | 103.7° | 105.3° |
| O4 | C8 | H2 | 110.9° | 110.2° |
| O4 | C8 | H3 | 110.9° | 110.3° |
| C8 | C9 | C6 | 100.3° | 99.1° |
| C8 | C9 | C10 | 120.0° | 116.4° |
| C8 | C9 | O19 | 106.5° | 103.8° |
| C9 | C8 | H2 | 110.9° | 110.3° |
| C9 | C8 | H3 | 110.9° | 110.3° |
| C6 | C9 | C10 | 115.5° | 116.7° |
| C6 | C9 | O19 | 100.9° | 101.2° |
| C9 | C6 | H7 | 113.0° | 112.6° |
| C9 | C10 | O5 | 109.9° | 109.5° |
| C10 | C9 | O19 | 111.4° | 116.9° |
| C9 | C10 | H13 | 109.4° | 109.4° |
| C9 | C10 | H14 | 109.3° | 109.5° |
| C10 | O5 | P1 | 123.6° | 123.0° |
| O5 | C10 | H13 | 109.4° | 109.5° |
| O5 | C10 | H14 | 109.4° | 109.5° |
| O5 | P1 | O6 | 111.9° | 109.5° |
| O5 | P1 | S1 | 109.0° | 109.5° |
| O5 | P1 | O7 | 101.9° | 109.5° |
| O6 | P1 | S1 | 115.1° | 109.4° |
| O6 | P1 | O7 | 108.4° | 109.5° |
| S1 | P1 | O7 | 109.7° | 109.5° |
| P1 | S1 | H53 | 102.0° | 103.0° |
| P1 | O7 | C11 | 125.9° | 123.0° |
| O7 | C11 | C12 | 110.8° | 112.6° |
| O7 | C11 | C14 | 111.4° | 112.5° |
| O7 | C11 | H15 | 114.2° | 112.1° |
| C11 | C12 | O8 | 104.2° | 101.2° |
| C12 | C11 | C14 | 92.7° | 93.2° |
| C11 | C12 | C27 | 98.5° | 99.1° |
| C12 | C11 | H15 | 113.0° | 112.6° |
| C11 | C12 | H16 | 115.0° | 116.7° |
| C12 | O8 | C13 | 106.6° | 107.0° |
| O8 | C12 | C27 | 105.5° | 103.8° |
| O8 | C12 | H16 | 116.6° | 116.3° |
| O8 | C13 | C14 | 103.4° | 105.4° |
| O8 | C13 | H17 | 111.0° | 110.3° |
| O8 | C13 | H18 | 111.0° | 110.4° |
| C13 | C14 | C11 | 100.7° | 99.0° |
| C13 | C14 | C15 | 117.9° | 116.5° |
| C13 | C14 | O17 | 106.5° | 103.8° |
| C14 | C13 | H17 | 111.0° | 110.3° |
| C14 | C13 | H18 | 111.0° | 110.3° |
| C11 | C14 | C15 | 117.6° | 116.7° |
| C11 | C14 | O17 | 99.4° | 101.1° |
| C14 | C11 | H15 | 112.8° | 112.6° |
| C14 | C15 | O9 | 105.4° | 109.5° |
| C15 | C14 | O17 | 112.4° | 117.0° |
| C14 | C15 | H19 | 110.4° | 109.4° |
| C14 | C15 | H20 | 110.5° | 109.5° |
| C15 | O9 | P2 | 125.5° | 123.0° |
| O9 | C15 | H19 | 110.5° | 109.5° |
| O9 | C15 | H20 | 110.5° | 109.5° |
| O9 | P2 | O10 | 110.0° | 109.5° |
| O9 | P2 | S2 | 111.7° | 109.5° |
| O9 | P2 | O11 | 104.2° | 109.5° |
| O10 | P2 | S2 | 120.3° | 109.4° |
| O10 | P2 | O11 | 111.9° | 109.4° |
| S2 | P2 | O11 | 97.0° | 109.5° |
| P2 | S2 | H54 | 102.0° | 103.0° |
| P2 | O11 | C16 | 128.3° | 123.0° |
| O11 | C16 | C17 | 109.2° | 112.6° |
| O11 | C16 | C19 | 115.0° | 112.5° |
| O11 | C16 | H21 | 113.9° | 112.2° |
| C16 | C17 | O12 | 104.5° | 101.2° |
| C17 | C16 | C19 | 91.2° | 93.2° |
| C16 | C17 | C21 | 100.0° | 99.1° |
| C17 | C16 | H21 | 112.7° | 112.5° |
| C16 | C17 | H22 | 114.5° | 116.6° |
| C17 | O12 | C18 | 105.7° | 107.0° |
| O12 | C17 | C21 | 105.7° | 103.8° |
| O12 | C17 | H22 | 116.1° | 116.3° |
| O12 | C18 | C19 | 103.5° | 105.3° |
| O12 | C18 | H23 | 110.9° | 110.2° |
| O12 | C18 | H24 | 110.9° | 110.4° |
| C18 | C19 | C16 | 100.9° | 99.1° |
| C18 | C19 | C20 | 116.6° | 116.5° |
| C18 | C19 | O14 | 106.8° | 103.8° |
| C19 | C18 | H23 | 111.0° | 110.2° |
| C19 | C18 | H24 | 110.9° | 110.3° |
| C16 | C19 | C20 | 119.8° | 116.7° |
| C16 | C19 | O14 | 100.6° | 101.2° |
| C19 | C16 | H21 | 112.7° | 112.6° |
| C19 | C20 | O13 | 112.0° | 109.5° |
| C20 | C19 | O14 | 110.4° | 117.0° |
| C19 | C20 | H25 | 108.8° | 109.5° |
| C19 | C20 | H26 | 108.8° | 109.5° |
| O13 | C20 | H25 | 108.8° | 109.4° |
| O13 | C20 | H26 | 108.8° | 109.5° |
| C20 | O13 | H50 | 109.5° | 114.0° |
| C19 | O14 | C21 | 106.6° | 107.0° |
| O14 | C21 | C17 | 102.8° | 105.3° |
| O14 | C21 | N1 | 109.7° | 110.3° |
| O14 | C21 | H27 | 110.9° | 110.4° |
| C17 | C21 | N1 | 113.8° | 110.3° |
| C21 | C17 | H22 | 114.3° | 117.1° |
| C17 | C21 | H27 | 109.4° | 110.3° |
| C21 | N1 | C22 | 122.2° | 119.7° |
| C21 | N1 | C26 | 116.5° | 119.6° |
| N1 | C21 | H27 | 110.1° | 110.2° |
| N1 | C22 | C23 | 123.3° | 119.7° |
| C22 | N1 | C26 | 121.3° | 120.7° |
| N1 | C22 | H28 | 118.4° | 120.2° |
| C22 | C23 | C24 | 123.1° | 120.5° |
| C22 | C23 | C25 | 118.3° | 119.1° |
| C23 | C22 | H28 | 118.4° | 120.2° |
| C24 | C23 | C25 | 118.6° | 120.4° |
| C23 | C24 | H29 | 109.5° | 109.4° |
| C23 | C24 | H30 | 109.5° | 109.5° |
| C23 | C24 | H31 | 109.5° | 109.5° |
| C23 | C25 | O15 | 124.8° | 120.3° |
| C23 | C25 | N2 | 115.2° | 119.4° |
| O15 | C25 | N2 | 119.9° | 120.3° |
| C25 | N2 | C26 | 127.2° | 120.3° |
| C25 | N2 | H4 | 116.4° | 119.9° |
| N2 | C26 | N1 | 114.7° | 120.9° |
| N2 | C26 | O16 | 122.2° | 119.5° |
| C26 | N2 | H4 | 116.4° | 119.8° |
| N1 | C26 | O16 | 123.1° | 119.6° |
| C14 | O17 | C27 | 107.3° | 107.0° |
| O17 | C27 | C12 | 102.9° | 105.3° |
| O17 | C27 | N3 | 109.4° | 110.2° |
| O17 | C27 | H32 | 110.7° | 110.4° |
| C12 | C27 | N3 | 114.2° | 110.3° |
| C27 | C12 | H16 | 114.9° | 117.2° |
| C12 | C27 | H32 | 109.3° | 110.3° |
| C27 | N3 | C28 | 122.2° | 119.8° |
| C27 | N3 | C32 | 117.7° | 119.8° |
| N3 | C27 | H32 | 110.0° | 110.2° |
| N3 | C28 | C29 | 122.5° | 119.2° |
| C28 | N3 | C32 | 120.1° | 120.4° |
| N3 | C28 | H33 | 118.8° | 120.4° |
| C28 | C29 | C30 | 123.5° | 120.5° |
| C28 | C29 | C31 | 116.1° | 119.0° |
| C29 | C28 | H33 | 118.8° | 120.4° |
| C30 | C29 | C31 | 120.4° | 120.5° |
| C29 | C30 | H34 | 109.5° | 109.5° |
| C29 | C30 | H35 | 109.5° | 109.5° |
| C29 | C30 | H36 | 109.4° | 109.5° |
| C29 | C31 | N4 | 122.0° | 119.6° |
| C29 | C31 | N5 | 120.2° | 120.2° |
| C31 | N4 | C32 | 120.9° | 120.7° |
| N4 | C31 | N5 | 117.8° | 120.2° |
| N4 | C32 | N3 | 118.4° | 121.1° |
| N4 | C32 | O18 | 122.6° | 119.4° |
| N3 | C32 | O18 | 119.0° | 119.5° |
| C31 | N5 | H46 | 120.0° | 120.0° |
| C31 | N5 | H47 | 120.0° | 120.0° |
| C9 | O19 | C33 | 106.7° | 107.0° |
| O19 | C33 | C7 | 102.9° | 105.3° |
| O19 | C33 | N6 | 108.7° | 110.3° |
| O19 | C33 | H37 | 111.3° | 110.3° |
| C7 | C33 | N6 | 113.1° | 110.3° |
| C33 | C7 | H1 | 114.5° | 116.5° |
| C7 | C33 | H37 | 109.8° | 110.3° |
| C33 | N6 | C34 | 128.4° | 126.3° |
| C33 | N6 | C38 | 126.0° | 126.2° |
| N6 | C33 | H37 | 110.8° | 110.3° |
| N6 | C34 | N7 | 114.2° | 110.0° |
| C34 | N6 | C38 | 105.6° | 107.4° |
| N6 | C34 | H38 | 122.9° | 125.0° |
| C34 | N7 | C35 | 103.6° | 109.5° |
| N7 | C34 | H38 | 122.9° | 125.0° |
| N7 | C35 | C36 | 132.4° | 134.7° |
| N7 | C35 | C38 | 110.9° | 107.1° |
| C35 | C36 | N8 | 123.8° | 120.8° |
| C35 | C36 | N9 | 117.7° | 118.5° |
| C36 | C35 | C38 | 116.7° | 118.2° |
| N8 | C36 | N9 | 118.5° | 120.8° |
| C36 | N8 | H48 | 109.5° | 120.0° |
| C36 | N8 | H49 | 109.4° | 120.0° |
| C36 | N9 | C37 | 118.8° | 121.2° |
| N9 | C37 | N10 | 128.7° | 122.4° |
| N9 | C37 | H39 | 115.7° | 118.8° |
| C37 | N10 | C38 | 111.0° | 120.7° |
| N10 | C37 | H39 | 115.7° | 118.8° |
| N10 | C38 | N6 | 127.2° | 135.0° |
| N10 | C38 | C35 | 127.1° | 119.0° |
| N6 | C38 | C35 | 105.8° | 106.0° |
| C4 | C39 | O20 | 103.7° | 105.3° |
| C39 | C4 | C41 | 99.8° | 99.1° |
| C4 | C39 | H40 | 110.9° | 110.3° |
| C4 | C39 | H41 | 110.9° | 110.3° |
| C39 | O20 | C40 | 106.0° | 106.9° |
| O20 | C39 | H40 | 110.9° | 110.2° |
| O20 | C39 | H41 | 110.9° | 110.3° |
| O20 | C40 | C3 | 105.7° | 103.9° |
| O20 | C40 | C41 | 102.9° | 101.2° |
| O20 | C40 | H42 | 116.5° | 117.3° |
| C3 | C40 | C41 | 100.8° | 98.6° |
| C40 | C3 | H8 | 109.2° | 109.8° |
| C3 | C40 | H42 | 114.6° | 116.4° |
| C40 | C41 | C4 | 91.3° | 93.1° |
| C40 | C41 | O21 | 114.3° | 112.5° |
| C41 | C40 | H42 | 114.6° | 116.6° |
| C40 | C41 | H43 | 111.6° | 112.5° |
| C4 | C41 | O21 | 112.7° | 112.6° |
| C4 | C41 | H43 | 111.6° | 112.5° |
| O21 | C41 | H43 | 113.4° | 112.2° |
| C41 | O21 | H51 | 109.5° | 114.0° |
| N | C42 | O22 | 119.0° | 119.4° |
| N | C42 | N11 | 118.3° | 121.1° |
| O22 | C42 | N11 | 122.7° | 119.4° |
| C42 | N11 | C43 | 120.9° | 120.7° |
| N11 | C43 | C1 | 122.0° | 119.6° |
| N11 | C43 | N12 | 117.9° | 120.2° |
| C1 | C43 | N12 | 120.2° | 120.1° |
| C43 | N12 | H44 | 120.0° | 120.1° |
| C43 | N12 | H45 | 120.0° | 119.9° |
| H2 | C8 | H3 | 109.5° | 110.3° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.4° | 110.2° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 110.3° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| H29 | C24 | H30 | 109.4° | 109.4° |
| H29 | C24 | H31 | 109.5° | 109.4° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| H34 | C30 | H35 | 109.5° | 109.4° |
| H34 | C30 | H36 | 109.5° | 109.5° |
| H35 | C30 | H36 | 109.5° | 109.5° |
| H40 | C39 | H41 | 109.5° | 110.3° |
| H44 | N12 | H45 | 120.0° | 120.0° |
| H46 | N5 | H47 | 120.0° | 120.0° |
| H48 | N8 | H49 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C43 | 180.0° | 179.6° |
| C | C1 | C2 | N | 179.8° | 179.7° |
| C | C1 | C43 | N11 | 179.6° | 179.7° |
| C | C1 | C43 | N12 | 0.7° | 0.4° |
| C | C1 | C2 | H9 | 0.2° | 0.3° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 119.9° |
| C1 | C2 | N | H9 | 180.0° | 180.0° |
| C1 | C2 | N | C3 | 179.6° | 180.0° |
| C1 | C2 | N | C42 | 0.1° | 0.0° |
| C2 | C1 | C43 | N11 | 0.3° | 0.0° |
| C2 | C1 | C43 | N12 | 179.4° | 180.0° |
| C2 | C1 | C | H10 | 180.0° | 90.0° |
| C2 | C1 | C | H11 | 60.0° | 150.0° |
| C2 | C1 | C | H12 | 60.0° | 30.1° |
| C2 | N | C3 | C42 | 179.5° | 180.0° |
| C2 | N | C3 | O | 15.6° | 22.1° |
| C2 | N | C3 | C40 | 99.3° | 93.9° |
| C2 | N | C42 | O22 | 179.5° | 180.0° |
| C2 | N | C42 | N11 | 0.2° | 0.0° |
| N | C2 | C1 | C43 | 0.2° | 0.1° |
| C2 | N | C3 | H8 | 137.2° | 144.1° |
| N | C3 | O | C40 | 122.3° | 119.9° |
| N | C3 | O | H8 | 121.1° | 122.0° |
| N | C3 | O | C4 | 123.7° | 122.3° |
| N | C3 | C40 | O20 | 169.7° | 169.7° |
| N | C3 | C40 | H8 | 123.9° | 122.3° |
| N | C3 | C40 | C41 | 83.4° | 86.4° |
| C3 | N | C42 | O22 | 0.0° | 0.0° |
| C3 | N | C42 | N11 | 179.8° | 180.0° |
| C3 | N | C2 | H9 | 0.4° | 0.0° |
| N | C3 | C40 | H42 | 40.1° | 39.1° |
| C3 | O | C4 | C5 | 160.5° | 165.3° |
| C3 | O | C4 | C39 | 66.6° | 65.4° |
| O | C3 | C40 | O20 | 71.9° | 71.1° |
| O | C3 | C40 | H8 | 117.7° | 118.5° |
| O | C3 | C40 | C41 | 34.9° | 32.8° |
| C3 | O | C4 | C41 | 37.4° | 37.2° |
| O | C3 | N | C42 | 163.9° | 157.9° |
| O | C3 | C40 | H42 | 158.4° | 158.3° |
| O | C4 | C5 | C39 | 125.2° | 122.9° |
| O | C4 | C5 | C41 | 114.5° | 120.6° |
| O | C4 | C5 | O1 | 50.2° | 66.9° |
| O | C4 | C39 | C41 | 105.3° | 104.9° |
| O | C4 | C39 | O20 | 68.3° | 72.7° |
| C4 | O | C3 | C40 | 1.4° | 2.4° |
| O | C4 | C41 | C40 | 55.5° | 55.3° |
| O | C4 | C41 | O21 | 172.5° | 171.3° |
| O | C4 | C5 | H5 | 69.8° | 53.1° |
| O | C4 | C5 | H6 | 170.2° | 173.1° |
| C4 | O | C3 | H8 | 115.2° | 115.8° |
| O | C4 | C39 | H40 | 172.6° | 168.4° |
| O | C4 | C39 | H41 | 50.8° | 46.2° |
| O | C4 | C41 | H43 | 58.5° | 60.7° |
| C4 | C5 | O1 | H5 | 120.0° | 120.0° |
| C4 | C5 | O1 | H6 | 120.0° | 120.0° |
| C4 | C5 | O1 | P | 164.2° | 180.0° |
| C5 | C4 | C39 | C41 | 127.8° | 125.9° |
| C5 | C4 | C39 | O20 | 164.8° | 158.1° |
| C5 | C4 | C41 | C40 | 174.9° | 176.8° |
| C5 | C4 | C41 | O21 | 68.0° | 60.8° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C5 | C4 | C39 | H40 | 45.7° | 39.1° |
| C5 | C4 | C39 | H41 | 76.2° | 83.0° |
| C5 | C4 | C41 | H43 | 60.9° | 67.2° |
| C5 | O1 | P | O2 | 52.7° | 55.0° |
| C5 | O1 | P | S | 174.7° | 65.0° |
| C5 | O1 | P | O3 | 61.6° | 175.0° |
| O1 | C5 | C4 | C39 | 175.4° | 56.0° |
| O1 | C5 | C4 | C41 | 64.3° | 172.5° |
| O1 | C5 | H5 | H6 | 120.0° | 120.0° |
| O1 | P | O2 | S | 129.3° | 120.0° |
| O1 | P | O2 | O3 | 107.6° | 120.0° |
| O1 | P | S | O3 | 107.4° | 120.0° |
| O1 | P | O3 | C6 | 77.4° | 175.0° |
| P | O1 | C5 | H5 | 44.2° | 60.0° |
| P | O1 | C5 | H6 | 75.8° | 60.0° |
| O1 | P | S | H52 | 180.0° | 60.0° |
| O2 | P | S | O3 | 123.8° | 120.0° |
| O2 | P | O3 | C6 | 167.4° | 55.0° |
| O2 | P | S | H52 | 51.2° | 180.0° |
| S | P | O3 | C6 | 38.5° | 65.0° |
| P | O3 | C6 | C7 | 109.9° | 136.3° |
| P | O3 | C6 | C9 | 149.3° | 120.0° |
| P | O3 | C6 | H7 | 19.7° | 8.2° |
| O3 | P | S | H52 | 72.6° | 60.0° |
| O3 | C6 | C7 | C9 | 113.9° | 116.0° |
| O3 | C6 | C7 | H7 | 130.2° | 127.9° |
| O3 | C6 | C7 | O4 | 60.7° | 61.0° |
| O3 | C6 | C9 | C8 | 61.0° | 65.0° |
| O3 | C6 | C9 | H7 | 130.3° | 127.9° |
| O3 | C6 | C9 | C10 | 69.6° | 60.8° |
| O3 | C6 | C9 | O19 | 170.2° | 171.1° |
| O3 | C6 | C7 | C33 | 169.5° | 167.1° |
| O3 | C6 | C7 | H1 | 67.8° | 66.7° |
| C6 | C7 | O4 | C33 | 104.7° | 102.3° |
| C6 | C7 | O4 | H1 | 127.4° | 128.4° |
| C6 | C7 | O4 | C8 | 32.6° | 37.8° |
| C7 | C6 | C9 | C8 | 52.9° | 51.1° |
| C7 | C6 | C9 | H7 | 115.9° | 116.0° |
| C7 | C6 | C9 | C10 | 176.5° | 176.9° |
| C7 | C6 | C9 | O19 | 56.3° | 55.1° |
| C6 | C7 | C33 | O19 | 36.7° | 32.1° |
| C6 | C7 | C33 | H1 | 122.7° | 126.8° |
| C6 | C7 | C33 | N6 | 80.3° | 86.8° |
| C6 | C7 | C33 | H37 | 155.3° | 151.1° |
| C7 | O4 | C8 | C9 | 3.4° | 3.4° |
| O4 | C7 | C6 | C9 | 53.3° | 55.1° |
| O4 | C7 | C33 | O19 | 71.5° | 71.8° |
| O4 | C7 | C33 | H1 | 129.0° | 129.2° |
| O4 | C7 | C33 | N6 | 171.4° | 169.2° |
| C7 | O4 | C8 | H2 | 122.5° | 122.3° |
| C7 | O4 | C8 | H3 | 115.6° | 115.7° |
| O4 | C7 | C6 | H7 | 169.2° | 171.1° |
| O4 | C7 | C33 | H37 | 47.1° | 47.2° |
| O4 | C8 | C9 | H2 | 119.1° | 118.9° |
| O4 | C8 | C9 | H3 | 119.1° | 119.0° |
| O4 | C8 | C9 | C6 | 37.7° | 32.1° |
| O4 | C8 | C9 | C10 | 165.4° | 158.1° |
| O4 | C8 | C9 | O19 | 67.0° | 71.9° |
| C8 | O4 | C7 | C33 | 72.1° | 64.5° |
| C8 | O4 | C7 | H1 | 160.0° | 166.2° |
| O4 | C8 | H2 | H3 | 122.7° | 122.1° |
| C8 | C9 | C6 | C10 | 130.6° | 125.8° |
| C8 | C9 | C6 | O19 | 109.2° | 106.1° |
| C8 | C9 | C10 | O19 | 125.4° | 123.4° |
| C8 | C9 | C10 | O5 | 174.5° | 56.0° |
| C8 | C9 | O19 | C33 | 67.6° | 64.6° |
| C9 | C8 | H2 | H3 | 122.6° | 122.1° |
| C8 | C9 | C6 | H7 | 168.8° | 167.1° |
| C8 | C9 | C10 | H13 | 54.5° | 64.1° |
| C8 | C9 | C10 | H14 | 65.4° | 176.0° |
| C6 | C9 | C10 | O19 | 114.3° | 120.0° |
| C6 | C9 | C10 | O5 | 65.1° | 172.6° |
| C6 | C9 | O19 | C33 | 36.7° | 37.8° |
| C9 | C6 | C7 | C33 | 55.6° | 51.1° |
| C9 | C6 | C7 | H1 | 178.3° | 177.3° |
| C6 | C9 | C8 | H2 | 156.8° | 86.8° |
| C6 | C9 | C8 | H3 | 81.4° | 151.1° |
| C6 | C9 | C10 | H13 | 174.8° | 52.5° |
| C6 | C9 | C10 | H14 | 55.0° | 67.4° |
| C9 | C10 | O5 | H13 | 120.1° | 120.0° |
| C9 | C10 | O5 | H14 | 120.1° | 120.0° |
| C9 | C10 | O5 | P1 | 162.7° | 180.0° |
| C10 | C9 | O19 | C33 | 159.8° | 165.7° |
| C10 | C9 | C8 | H2 | 75.5° | 39.2° |
| C10 | C9 | C8 | H3 | 46.3° | 82.9° |
| C10 | C9 | C6 | H7 | 60.7° | 67.1° |
| C9 | C10 | H13 | H14 | 119.8° | 119.9° |
| C10 | O5 | P1 | O6 | 48.8° | 55.0° |
| C10 | O5 | P1 | S1 | 177.4° | 65.0° |
| C10 | O5 | P1 | O7 | 66.8° | 175.0° |
| O5 | C10 | C9 | O19 | 49.2° | 67.5° |
| O5 | C10 | H13 | H14 | 119.8° | 120.0° |
| O5 | P1 | O6 | S1 | 125.2° | 120.0° |
| O5 | P1 | O6 | O7 | 111.5° | 120.0° |
| O5 | P1 | S1 | O7 | 110.7° | 120.0° |
| O5 | P1 | O7 | C11 | 55.6° | 175.0° |
| P1 | O5 | C10 | H13 | 42.6° | 60.0° |
| P1 | O5 | C10 | H14 | 77.3° | 60.0° |
| O5 | P1 | S1 | H53 | 126.7° | 60.0° |
| O6 | P1 | S1 | O7 | 122.5° | 120.0° |
| O6 | P1 | O7 | C11 | 173.7° | 55.0° |
| O6 | P1 | S1 | H53 | 0.0° | 180.0° |
| S1 | P1 | O7 | C11 | 59.8° | 64.9° |
| P1 | O7 | C11 | C12 | 124.3° | 121.4° |
| P1 | O7 | C11 | C14 | 133.9° | 134.8° |
| P1 | O7 | C11 | H15 | 4.7° | 6.7° |
| O7 | P1 | S1 | H53 | 122.6° | 60.0° |
| O7 | C11 | C12 | C14 | 114.1° | 116.0° |
| O7 | C11 | C12 | H15 | 129.7° | 127.9° |
| O7 | C11 | C12 | O8 | 62.4° | 60.9° |
| O7 | C11 | C14 | C13 | 61.5° | 65.0° |
| O7 | C11 | C14 | H15 | 130.0° | 127.9° |
| O7 | C11 | C14 | C15 | 68.0° | 60.8° |
| O7 | C11 | C14 | O17 | 170.5° | 171.1° |
| O7 | C11 | C12 | C27 | 170.8° | 167.1° |
| O7 | C11 | C12 | H16 | 66.5° | 66.2° |
| C11 | C12 | O8 | C27 | 103.2° | 102.3° |
| C11 | C12 | O8 | H16 | 128.0° | 127.4° |
| C11 | C12 | O8 | C13 | 31.6° | 37.8° |
| C12 | C11 | C14 | C13 | 52.1° | 51.1° |
| C12 | C11 | C14 | H15 | 116.3° | 116.1° |
| C12 | C11 | C14 | C15 | 178.3° | 176.9° |
| C12 | C11 | C14 | O17 | 56.8° | 55.1° |
| C11 | C12 | C27 | O17 | 37.4° | 32.1° |
| C11 | C12 | C27 | H16 | 122.7° | 126.4° |
| C11 | C12 | C27 | N3 | 81.1° | 86.8° |
| C11 | C12 | C27 | H32 | 155.2° | 151.2° |
| C12 | O8 | C13 | C14 | 3.5° | 3.3° |
| O8 | C12 | C11 | C14 | 51.8° | 55.1° |
| O8 | C12 | C27 | O17 | 70.0° | 71.9° |
| O8 | C12 | C27 | H16 | 129.9° | 129.7° |
| O8 | C12 | C27 | N3 | 171.6° | 169.2° |
| O8 | C12 | C11 | H15 | 168.0° | 171.2° |
| C12 | O8 | C13 | H17 | 122.5° | 122.3° |
| C12 | O8 | C13 | H18 | 115.5° | 115.7° |
| O8 | C12 | C27 | H32 | 47.8° | 47.3° |
| O8 | C13 | C14 | H17 | 119.1° | 119.0° |
| O8 | C13 | C14 | H18 | 119.0° | 119.1° |
| O8 | C13 | C14 | C11 | 36.8° | 32.1° |
| O8 | C13 | C14 | C15 | 166.1° | 158.1° |
| O8 | C13 | C14 | O17 | 66.5° | 71.8° |
| C13 | O8 | C12 | C27 | 71.6° | 64.5° |
| C13 | O8 | C12 | H16 | 159.6° | 165.3° |
| O8 | C13 | H17 | H18 | 122.8° | 122.1° |
| C13 | C14 | C11 | C15 | 129.5° | 125.8° |
| C13 | C14 | C11 | O17 | 109.0° | 106.1° |
| C13 | C14 | C15 | O17 | 124.6° | 123.6° |
| C13 | C14 | C15 | O9 | 171.5° | 56.0° |
| C13 | C14 | O17 | C27 | 68.2° | 64.5° |
| C13 | C14 | C11 | H15 | 168.5° | 167.1° |
| C14 | C13 | H17 | H18 | 122.8° | 122.0° |
| C13 | C14 | C15 | H19 | 52.1° | 64.0° |
| C13 | C14 | C15 | H20 | 69.2° | 176.0° |
| C11 | C14 | C15 | O17 | 114.5° | 119.9° |
| C11 | C14 | C15 | O9 | 67.6° | 172.6° |
| C11 | C14 | O17 | C27 | 36.0° | 37.8° |
| C14 | C11 | C12 | C27 | 56.7° | 51.0° |
| C14 | C11 | C12 | H16 | 179.3° | 177.7° |
| C11 | C14 | C13 | H17 | 155.8° | 86.9° |
| C11 | C14 | C13 | H18 | 82.3° | 151.2° |
| C11 | C14 | C15 | H19 | 173.0° | 52.5° |
| C11 | C14 | C15 | H20 | 51.7° | 67.5° |
| C14 | C15 | O9 | H19 | 119.3° | 120.0° |
| C14 | C15 | O9 | H20 | 119.3° | 120.0° |
| C14 | C15 | O9 | P2 | 151.0° | 180.0° |
| C15 | C14 | O17 | C27 | 161.2° | 165.7° |
| C15 | C14 | C11 | H15 | 62.0° | 67.0° |
| C15 | C14 | C13 | H17 | 74.9° | 39.1° |
| C15 | C14 | C13 | H18 | 47.0° | 82.8° |
| C14 | C15 | H19 | H20 | 121.8° | 120.0° |
| C15 | O9 | P2 | O10 | 176.7° | 55.0° |
| C15 | O9 | P2 | S2 | 40.5° | 65.0° |
| C15 | O9 | P2 | O11 | 63.1° | 175.0° |
| O9 | C15 | C14 | O17 | 46.9° | 67.5° |
| O9 | C15 | H19 | H20 | 121.9° | 120.0° |
| O9 | P2 | O10 | S2 | 131.9° | 120.0° |
| O9 | P2 | O10 | O11 | 115.3° | 120.0° |
| O9 | P2 | S2 | O11 | 108.3° | 120.0° |
| O9 | P2 | O11 | C16 | 71.1° | 175.0° |
| P2 | O9 | C15 | H19 | 31.6° | 60.0° |
| P2 | O9 | C15 | H20 | 89.7° | 60.0° |
| O9 | P2 | S2 | H54 | 180.0° | 60.0° |
| O10 | P2 | S2 | O11 | 120.5° | 120.0° |
| O10 | P2 | O11 | C16 | 47.8° | 55.0° |
| O10 | P2 | S2 | H54 | 48.8° | 180.0° |
| S2 | P2 | O11 | C16 | 174.4° | 64.9° |
| P2 | O11 | C16 | C17 | 101.5° | 121.4° |
| P2 | O11 | C16 | C19 | 157.6° | 134.8° |
| P2 | O11 | C16 | H21 | 25.5° | 6.7° |
| O11 | P2 | S2 | H54 | 71.7° | 60.0° |
| O11 | C16 | C17 | C19 | 117.1° | 116.0° |
| O11 | C16 | C17 | H21 | 127.6° | 127.9° |
| O11 | C16 | C17 | O12 | 63.5° | 60.9° |
| O11 | C16 | C19 | C18 | 59.3° | 65.0° |
| O11 | C16 | C19 | H21 | 132.7° | 127.9° |
| O11 | C16 | C19 | C20 | 70.1° | 60.8° |
| O11 | C16 | C19 | O14 | 168.9° | 171.1° |
| O11 | C16 | C17 | C21 | 172.7° | 167.1° |
| O11 | C16 | C17 | H22 | 64.6° | 66.3° |
| C16 | C17 | O12 | C21 | 105.0° | 102.3° |
| C16 | C17 | O12 | H22 | 127.1° | 127.4° |
| C16 | C17 | O12 | C18 | 34.0° | 37.8° |
| C17 | C16 | C19 | C18 | 52.7° | 51.1° |
| C17 | C16 | C19 | H21 | 115.3° | 116.0° |
| C17 | C16 | C19 | C20 | 177.9° | 176.9° |
| C17 | C16 | C19 | O14 | 56.9° | 55.0° |
| C16 | C17 | C21 | O14 | 36.2° | 32.1° |
| C16 | C17 | C21 | H22 | 122.8° | 126.3° |
| C16 | C17 | C21 | N1 | 82.3° | 86.8° |
| C16 | C17 | C21 | H27 | 154.1° | 151.2° |
| C17 | O12 | C18 | C19 | 2.0° | 3.4° |
| O12 | C17 | C16 | C19 | 53.6° | 55.1° |
| O12 | C17 | C21 | O14 | 72.0° | 71.8° |
| O12 | C17 | C21 | H22 | 129.0° | 129.8° |
| O12 | C17 | C21 | N1 | 169.5° | 169.2° |
| O12 | C17 | C16 | H21 | 168.9° | 171.1° |
| C17 | O12 | C18 | H23 | 121.1° | 122.3° |
| C17 | O12 | C18 | H24 | 117.0° | 115.7° |
| O12 | C17 | C21 | H27 | 45.9° | 47.3° |
| O12 | C18 | C19 | H23 | 119.1° | 118.9° |
| O12 | C18 | C19 | H24 | 119.1° | 119.1° |
| O12 | C18 | C19 | C16 | 36.6° | 32.1° |
| O12 | C18 | C19 | C20 | 168.0° | 158.1° |
| O12 | C18 | C19 | O14 | 68.1° | 71.9° |
| C18 | O12 | C17 | C21 | 71.0° | 64.5° |
| C18 | O12 | C17 | H22 | 161.1° | 165.3° |
| O12 | C18 | H23 | H24 | 122.7° | 122.1° |
| C18 | C19 | C16 | C20 | 129.4° | 125.8° |
| C18 | C19 | C16 | O14 | 109.6° | 106.1° |
| C18 | C19 | C20 | O14 | 122.0° | 123.5° |
| C18 | C19 | C20 | O13 | 42.8° | 56.0° |
| C18 | C19 | O14 | C21 | 67.1° | 64.6° |
| C18 | C19 | C16 | H21 | 168.0° | 167.1° |
| C19 | C18 | H23 | H24 | 122.7° | 122.0° |
| C18 | C19 | C20 | H25 | 77.6° | 63.9° |
| C18 | C19 | C20 | H26 | 163.1° | 176.0° |
| C16 | C19 | C20 | O14 | 116.0° | 119.9° |
| C16 | C19 | C20 | O13 | 164.7° | 172.5° |
| C16 | C19 | O14 | C21 | 37.8° | 37.8° |
| C19 | C16 | C17 | C21 | 55.6° | 51.0° |
| C19 | C16 | C17 | H22 | 178.2° | 177.7° |
| C16 | C19 | C18 | H23 | 155.7° | 86.8° |
| C16 | C19 | C18 | H24 | 82.4° | 151.2° |
| C16 | C19 | C20 | H25 | 44.3° | 52.6° |
| C16 | C19 | C20 | H26 | 74.9° | 67.4° |
| C19 | C20 | O13 | H25 | 120.4° | 120.0° |
| C19 | C20 | O13 | H26 | 120.4° | 120.1° |
| C20 | C19 | O14 | C21 | 165.2° | 165.6° |
| C20 | C19 | C16 | H21 | 62.6° | 67.1° |
| C20 | C19 | C18 | H23 | 72.9° | 39.2° |
| C20 | C19 | C18 | H24 | 49.0° | 82.8° |
| C19 | C20 | H25 | H26 | 118.8° | 120.1° |
| C19 | C20 | O13 | H50 | 180.0° | 180.0° |
| O13 | C20 | C19 | O14 | 79.3° | 67.5° |
| O13 | C20 | H25 | H26 | 118.8° | 120.0° |
| C19 | O14 | C21 | C17 | 1.0° | 3.3° |
| C19 | O14 | C21 | N1 | 122.4° | 122.3° |
| O14 | C19 | C16 | H21 | 58.4° | 61.0° |
| O14 | C19 | C18 | H23 | 51.0° | 169.2° |
| O14 | C19 | C18 | H24 | 172.9° | 47.2° |
| O14 | C19 | C20 | H25 | 160.3° | 172.6° |
| O14 | C19 | C20 | H26 | 41.1° | 52.5° |
| C19 | O14 | C21 | H27 | 115.8° | 115.7° |
| O14 | C21 | C17 | N1 | 118.5° | 119.0° |
| O14 | C21 | C17 | H27 | 117.9° | 119.1° |
| O14 | C21 | N1 | H27 | 122.3° | 122.1° |
| O14 | C21 | N1 | C22 | 9.7° | 21.0° |
| O14 | C21 | N1 | C26 | 172.8° | 159.3° |
| O14 | C21 | C17 | H22 | 159.0° | 158.4° |
| C17 | C21 | N1 | H27 | 123.2° | 122.0° |
| C17 | C21 | N1 | C22 | 104.8° | 94.9° |
| C17 | C21 | N1 | C26 | 72.7° | 84.8° |
| C21 | C17 | C16 | H21 | 59.7° | 65.0° |
| C21 | N1 | C22 | C26 | 177.4° | 179.7° |
| C21 | N1 | C22 | C23 | 176.0° | 180.0° |
| C21 | N1 | C26 | N2 | 176.2° | 179.8° |
| C21 | N1 | C26 | O16 | 4.7° | 0.3° |
| N1 | C21 | C17 | H22 | 40.4° | 39.5° |
| C21 | N1 | C22 | H28 | 4.0° | 0.0° |
| N1 | C22 | C23 | H28 | 180.0° | 180.0° |
| N1 | C22 | C23 | C24 | 179.0° | 180.0° |
| N1 | C22 | C23 | C25 | 0.5° | 0.0° |
| C22 | N1 | C26 | N2 | 1.3° | 0.6° |
| C22 | N1 | C26 | O16 | 177.8° | 180.0° |
| C22 | N1 | C21 | H27 | 132.0° | 143.1° |
| C22 | C23 | C24 | C25 | 179.4° | 179.9° |
| C22 | C23 | C25 | O15 | 178.9° | 180.0° |
| C22 | C23 | C25 | N2 | 0.5° | 0.1° |
| C23 | C22 | N1 | C26 | 1.4° | 0.3° |
| C22 | C23 | C24 | H29 | 180.0° | 90.0° |
| C22 | C23 | C24 | H30 | 60.0° | 150.0° |
| C22 | C23 | C24 | H31 | 60.0° | 29.9° |
| C24 | C23 | C25 | O15 | 0.6° | 0.1° |
| C24 | C23 | C25 | N2 | 179.9° | 180.0° |
| C24 | C23 | C22 | H28 | 1.0° | 0.1° |
| C23 | C24 | H29 | H30 | 120.0° | 120.0° |
| C23 | C24 | H29 | H31 | 120.0° | 120.0° |
| C23 | C24 | H30 | H31 | 120.0° | 120.1° |
| C23 | C25 | O15 | N2 | 179.3° | 179.9° |
| C23 | C25 | N2 | C26 | 0.5° | 0.2° |
| C23 | C25 | N2 | H4 | 179.5° | 179.8° |
| C25 | C23 | C22 | H28 | 179.6° | 180.0° |
| C25 | C23 | C24 | H29 | 0.6° | 90.0° |
| C25 | C23 | C24 | H30 | 120.5° | 29.9° |
| C25 | C23 | C24 | H31 | 119.4° | 150.0° |
| O15 | C25 | N2 | C26 | 178.9° | 179.7° |
| O15 | C25 | N2 | H4 | 1.2° | 0.1° |
| C25 | N2 | C26 | H4 | 180.0° | 179.6° |
| C25 | N2 | C26 | N1 | 0.4° | 0.5° |
| C25 | N2 | C26 | O16 | 178.7° | 180.0° |
| N2 | C26 | N1 | O16 | 179.1° | 179.4° |
| N1 | C26 | N2 | H4 | 179.6° | 179.9° |
| C26 | N1 | C21 | H27 | 50.5° | 37.2° |
| C26 | N1 | C22 | H28 | 178.6° | 179.7° |
| O16 | C26 | N2 | H4 | 1.3° | 0.5° |
| C14 | O17 | C27 | C12 | 0.8° | 3.4° |
| C14 | O17 | C27 | N3 | 121.0° | 122.3° |
| O17 | C14 | C11 | H15 | 59.5° | 61.0° |
| O17 | C14 | C13 | H17 | 52.5° | 169.2° |
| O17 | C14 | C13 | H18 | 174.4° | 47.3° |
| O17 | C14 | C15 | H19 | 72.5° | 172.4° |
| O17 | C14 | C15 | H20 | 166.2° | 52.4° |
| C14 | O17 | C27 | H32 | 117.5° | 115.7° |
| O17 | C27 | C12 | N3 | 118.5° | 118.9° |
| O17 | C27 | C12 | H32 | 117.8° | 119.1° |
| O17 | C27 | N3 | H32 | 121.9° | 122.1° |
| O17 | C27 | N3 | C28 | 7.7° | 21.0° |
| O17 | C27 | N3 | C32 | 170.2° | 159.2° |
| O17 | C27 | C12 | H16 | 160.2° | 158.5° |
| C12 | C27 | N3 | H32 | 123.4° | 122.0° |
| C12 | C27 | N3 | C28 | 107.1° | 94.9° |
| C12 | C27 | N3 | C32 | 75.1° | 84.9° |
| C27 | C12 | C11 | H15 | 59.5° | 65.0° |
| C27 | N3 | C28 | C32 | 177.8° | 179.8° |
| C27 | N3 | C28 | C29 | 176.9° | 180.0° |
| C27 | N3 | C32 | N4 | 177.4° | 179.7° |
| C27 | N3 | C32 | O18 | 1.8° | 0.3° |
| N3 | C27 | C12 | H16 | 41.7° | 39.5° |
| C27 | N3 | C28 | H33 | 3.1° | 0.1° |
| N3 | C28 | C29 | H33 | 180.0° | 180.0° |
| N3 | C28 | C29 | C30 | 179.6° | 180.0° |
| N3 | C28 | C29 | C31 | 0.4° | 0.0° |
| C28 | N3 | C32 | N4 | 0.5° | 0.5° |
| C28 | N3 | C32 | O18 | 179.7° | 180.0° |
| C28 | N3 | C27 | H32 | 129.6° | 143.1° |
| C28 | C29 | C30 | C31 | 179.9° | 179.9° |
| C28 | C29 | C31 | N4 | 0.5° | 0.1° |
| C29 | C28 | N3 | C32 | 0.9° | 0.2° |
| C28 | C29 | C31 | N5 | 178.1° | 180.0° |
| C28 | C29 | C30 | H34 | 180.0° | 90.1° |
| C28 | C29 | C30 | H35 | 60.0° | 150.0° |
| C28 | C29 | C30 | H36 | 60.0° | 30.0° |
| C30 | C29 | C31 | N4 | 179.6° | 180.0° |
| C30 | C29 | C31 | N5 | 1.8° | 0.1° |
| C30 | C29 | C28 | H33 | 0.4° | 0.0° |
| C29 | C30 | H34 | H35 | 120.0° | 119.9° |
| C29 | C30 | H34 | H36 | 120.0° | 120.1° |
| C29 | C30 | H35 | H36 | 119.9° | 120.1° |
| C29 | C31 | N4 | N5 | 178.7° | 179.9° |
| C29 | C31 | N4 | C32 | 0.9° | 0.2° |
| C31 | C29 | C28 | H33 | 179.6° | 179.9° |
| C31 | C29 | C30 | H34 | 0.1° | 90.0° |
| C31 | C29 | C30 | H35 | 119.9° | 29.9° |
| C31 | C29 | C30 | H36 | 120.1° | 150.0° |
| C29 | C31 | N5 | H46 | 178.7° | 0.1° |
| C29 | C31 | N5 | H47 | 1.3° | 180.0° |
| C31 | N4 | C32 | N3 | 0.3° | 0.5° |
| C31 | N4 | C32 | O18 | 178.8° | 180.0° |
| N4 | C31 | N5 | H46 | 0.0° | 179.9° |
| N4 | C31 | N5 | H47 | 180.0° | 0.1° |
| N4 | C32 | N3 | O18 | 179.2° | 179.5° |
| C32 | N4 | C31 | N5 | 177.8° | 179.7° |
| C32 | N3 | C27 | H32 | 48.3° | 37.1° |
| C32 | N3 | C28 | H33 | 179.1° | 179.8° |
| C31 | N5 | H46 | H47 | 180.0° | 180.0° |
| C9 | O19 | C33 | C7 | 0.1° | 3.3° |
| C9 | O19 | C33 | N6 | 120.1° | 122.2° |
| O19 | C9 | C8 | H2 | 52.1° | 169.2° |
| O19 | C9 | C8 | H3 | 173.9° | 47.1° |
| O19 | C9 | C6 | H7 | 59.5° | 61.0° |
| O19 | C9 | C10 | H13 | 70.9° | 172.5° |
| O19 | C9 | C10 | H14 | 169.3° | 52.6° |
| C9 | O19 | C33 | H37 | 117.6° | 115.7° |
| O19 | C33 | C7 | N6 | 117.1° | 118.9° |
| O19 | C33 | C7 | H37 | 118.6° | 119.0° |
| O19 | C33 | N6 | H37 | 122.6° | 122.1° |
| O19 | C33 | N6 | C34 | 12.1° | 20.9° |
| O19 | C33 | N6 | C38 | 169.2° | 159.1° |
| O19 | C33 | C7 | H1 | 159.5° | 158.9° |
| C7 | C33 | N6 | H37 | 123.8° | 122.1° |
| C7 | C33 | N6 | C34 | 101.6° | 95.0° |
| C7 | C33 | N6 | C38 | 77.1° | 85.0° |
| C33 | C7 | C6 | H7 | 60.3° | 65.0° |
| C33 | N6 | C34 | C38 | 178.9° | 180.0° |
| C33 | N6 | C34 | N7 | 178.9° | 180.0° |
| C33 | N6 | C38 | N10 | 0.7° | 0.2° |
| C33 | N6 | C38 | C35 | 178.9° | 179.8° |
| N6 | C33 | C7 | H1 | 42.4° | 40.0° |
| C33 | N6 | C34 | H38 | 1.1° | 0.3° |
| N6 | C34 | N7 | H38 | 180.0° | 179.7° |
| N6 | C34 | N7 | C35 | 0.1° | 0.2° |
| C34 | N6 | C38 | N10 | 179.6° | 179.8° |
| C34 | N6 | C38 | C35 | 0.0° | 0.2° |
| C34 | N6 | C33 | H37 | 134.6° | 143.0° |
| C34 | N7 | C35 | C36 | 179.5° | 179.9° |
| N7 | C34 | N6 | C38 | 0.0° | 0.0° |
| C34 | N7 | C35 | C38 | 0.1° | 0.4° |
| N7 | C35 | C36 | C38 | 179.6° | 179.5° |
| N7 | C35 | C36 | N8 | 0.2° | 0.5° |
| N7 | C35 | C36 | N9 | 179.7° | 179.6° |
| N7 | C35 | C38 | N10 | 179.6° | 179.7° |
| N7 | C35 | C38 | N6 | 0.0° | 0.4° |
| C35 | N7 | C34 | H38 | 180.0° | 179.9° |
| C35 | C36 | N8 | N9 | 179.9° | 179.9° |
| C35 | C36 | N9 | C37 | 0.1° | 0.0° |
| C36 | C35 | C38 | N10 | 0.0° | 0.1° |
| C36 | C35 | C38 | N6 | 179.6° | 180.0° |
| C35 | C36 | N8 | H48 | 179.9° | 0.1° |
| C35 | C36 | N8 | H49 | 60.1° | 180.0° |
| N8 | C36 | N9 | C37 | 179.8° | 179.9° |
| N8 | C36 | C35 | C38 | 179.8° | 180.0° |
| C36 | N8 | H48 | H49 | 120.0° | 180.0° |
| C36 | N9 | C37 | N10 | 0.1° | 0.0° |
| N9 | C36 | C35 | C38 | 0.1° | 0.1° |
| C36 | N9 | C37 | H39 | 179.9° | 179.9° |
| N9 | C36 | N8 | H48 | 0.0° | 180.0° |
| N9 | C36 | N8 | H49 | 120.0° | 0.1° |
| N9 | C37 | N10 | H39 | 180.0° | 179.9° |
| N9 | C37 | N10 | C38 | 0.2° | 0.0° |
| C37 | N10 | C38 | N6 | 179.7° | 180.0° |
| C37 | N10 | C38 | C35 | 0.1° | 0.0° |
| N10 | C38 | N6 | C35 | 179.6° | 180.0° |
| C38 | N10 | C37 | H39 | 179.8° | 179.9° |
| C38 | N6 | C33 | H37 | 46.7° | 37.0° |
| C38 | N6 | C34 | H38 | 180.0° | 179.7° |
| C4 | C39 | O20 | H40 | 119.1° | 119.0° |
| C4 | C39 | O20 | H41 | 119.1° | 119.0° |
| C4 | C39 | O20 | C40 | 1.3° | 3.3° |
| C39 | C4 | C41 | C40 | 54.0° | 51.1° |
| C39 | C4 | C41 | O21 | 63.1° | 64.9° |
| C39 | C4 | C5 | H5 | 55.5° | 176.0° |
| C39 | C4 | C5 | H6 | 64.6° | 64.0° |
| C4 | C39 | H40 | H41 | 122.7° | 122.1° |
| C39 | C4 | C41 | H43 | 167.9° | 167.0° |
| C39 | O20 | C40 | C3 | 70.0° | 64.1° |
| C39 | O20 | C40 | C41 | 35.3° | 37.8° |
| O20 | C39 | C4 | C41 | 37.0° | 32.1° |
| O20 | C39 | H40 | H41 | 122.7° | 122.1° |
| C39 | O20 | C40 | H42 | 161.5° | 165.9° |
| O20 | C40 | C3 | C41 | 106.9° | 103.9° |
| O20 | C40 | C3 | H42 | 129.6° | 130.6° |
| O20 | C40 | C41 | H42 | 127.5° | 128.5° |
| O20 | C40 | C41 | C4 | 55.3° | 55.1° |
| O20 | C40 | C41 | O21 | 60.4° | 60.9° |
| O20 | C40 | C3 | H8 | 45.8° | 47.4° |
| C40 | O20 | C39 | H40 | 117.8° | 122.3° |
| C40 | O20 | C39 | H41 | 120.4° | 115.7° |
| O20 | C40 | C41 | H43 | 169.2° | 171.1° |
| C3 | C40 | C41 | H42 | 123.5° | 125.4° |
| C3 | C40 | C41 | C4 | 53.7° | 51.0° |
| C3 | C40 | C41 | O21 | 169.4° | 167.1° |
| C40 | C3 | N | C42 | 81.1° | 86.1° |
| C3 | C40 | C41 | H43 | 60.2° | 65.0° |
| C40 | C41 | C4 | O21 | 117.1° | 116.0° |
| C40 | C41 | C4 | H43 | 113.9° | 116.0° |
| C40 | C41 | O21 | H43 | 129.5° | 128.1° |
| C41 | C40 | C3 | H8 | 152.6° | 151.3° |
| C40 | C41 | O21 | H51 | 180.0° | 76.3° |
| C4 | C41 | O21 | H43 | 128.0° | 128.2° |
| C41 | C4 | C5 | H5 | 175.8° | 67.5° |
| C41 | C4 | C5 | H6 | 55.7° | 52.5° |
| C41 | C4 | C39 | H40 | 82.1° | 86.8° |
| C41 | C4 | C39 | H41 | 156.1° | 151.1° |
| C4 | C41 | C40 | H42 | 177.3° | 176.4° |
| C4 | C41 | O21 | H51 | 77.6° | 180.0° |
| O21 | C41 | C40 | H42 | 67.1° | 67.6° |
| N | C42 | O22 | N11 | 179.7° | 179.9° |
| N | C42 | N11 | C43 | 0.1° | 0.0° |
| C42 | N | C3 | H8 | 42.4° | 35.9° |
| C42 | N | C2 | H9 | 179.9° | 180.0° |
| O22 | C42 | N11 | C43 | 179.6° | 180.0° |
| C42 | N11 | C43 | C1 | 0.2° | 0.0° |
| C42 | N11 | C43 | N12 | 179.5° | 180.0° |
| N11 | C43 | C1 | N12 | 179.7° | 180.0° |
| N11 | C43 | N12 | H44 | 0.0° | 180.0° |
| N11 | C43 | N12 | H45 | 180.0° | 0.0° |
| C43 | C1 | C2 | H9 | 179.8° | 180.0° |
| C43 | C1 | C | H10 | 0.0° | 89.7° |
| C43 | C1 | C | H11 | 120.0° | 30.4° |
| C43 | C1 | C | H12 | 120.1° | 150.3° |
| C1 | C43 | N12 | H44 | 179.8° | 0.0° |
| C1 | C43 | N12 | H45 | 0.3° | 180.0° |
| C43 | N12 | H44 | H45 | 180.0° | 180.0° |
| H1 | C7 | C6 | H7 | 62.4° | 61.2° |
| H1 | C7 | C33 | H37 | 82.0° | 82.1° |
| H8 | C3 | C40 | H42 | 83.8° | 83.2° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H15 | C11 | C12 | H16 | 63.1° | 61.7° |
| H16 | C12 | C27 | H32 | 82.1° | 82.4° |
| H21 | C16 | C17 | H22 | 63.0° | 61.6° |
| H22 | C17 | C21 | H27 | 83.1° | 82.5° |
| H25 | C20 | O13 | H50 | 59.6° | 60.0° |
| H26 | C20 | O13 | H50 | 59.6° | 60.0° |
| H29 | C24 | H30 | H31 | 120.0° | 119.9° |
| H34 | C30 | H35 | H36 | 120.0° | 120.0° |
| H42 | C40 | C41 | H43 | 63.3° | 60.4° |
| H43 | C41 | O21 | H51 | 50.5° | 51.8° |
