PRD_002431
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1 | doub | 1.48Å | 1.49Å | |
| P1 | O2 | sing | 1.61Å | 1.48Å | |
| P1 | O3 | sing | 1.61Å | 1.59Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O4 | sing | 1.43Å | 1.46Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | C5 | sing | 1.43Å | 1.41Å | |
| C3 | O5 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O6 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.33Å | |
| C8 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| P2 | O7 | doub | 1.48Å | 1.49Å | |
| P2 | O8 | sing | 1.61Å | 1.48Å | |
| P2 | O9 | sing | 1.61Å | 1.59Å | |
| O8 | H13 | sing | 0.97Å | 0.95Å | |
| O9 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | O10 | sing | 1.43Å | 1.46Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| O10 | C15 | sing | 1.43Å | 1.41Å | |
| C13 | O11 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | O12 | sing | 1.43Å | 1.41Å | |
| C14 | C15 | sing | 1.54Å | 1.52Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O12 | H19 | sing | 0.97Å | 0.95Å | |
| C15 | N6 | sing | 1.47Å | 1.46Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N6 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| N6 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| N7 | C17 | sing | 1.35Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | N8 | sing | 1.38Å | 1.33Å | |
| C18 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| N8 | H22 | sing | 0.97Å | 1.00Å | |
| N8 | H23 | sing | 0.97Å | 1.00Å | |
| N9 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| N10 | C20 | sing | 1.33Å | 1.34Å | Aromatic |
| P3 | O13 | doub | 1.48Å | 1.49Å | |
| P3 | O14 | sing | 1.61Å | 1.49Å | |
| P3 | O15 | sing | 1.61Å | 1.59Å | |
| O14 | H25 | sing | 0.97Å | 0.95Å | |
| O15 | C21 | sing | 1.43Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | O16 | sing | 1.43Å | 1.45Å | |
| C22 | C23 | sing | 1.54Å | 1.52Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| O16 | C25 | sing | 1.43Å | 1.42Å | |
| C23 | O17 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.54Å | 1.52Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | O18 | sing | 1.43Å | 1.41Å | |
| C24 | C25 | sing | 1.54Å | 1.53Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| O18 | H31 | sing | 0.97Å | 0.95Å | |
| C25 | N11 | sing | 1.46Å | 1.47Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| N11 | C26 | sing | 1.36Å | 1.37Å | Aromatic |
| N11 | C30 | sing | 1.37Å | 1.38Å | Aromatic |
| C26 | N12 | doub | 1.30Å | 1.31Å | Aromatic |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| N12 | C27 | sing | 1.35Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C30 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | N13 | sing | 1.38Å | 1.33Å | |
| C28 | N14 | doub | 1.33Å | 1.35Å | Aromatic |
| N13 | H34 | sing | 0.97Å | 1.00Å | |
| N13 | H35 | sing | 0.97Å | 1.00Å | |
| N14 | C29 | sing | 1.32Å | 1.34Å | Aromatic |
| C29 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
| C29 | H36 | sing | 1.08Å | 1.08Å | |
| N15 | C30 | sing | 1.33Å | 1.35Å | Aromatic |
| P4 | O19 | doub | 1.48Å | 1.48Å | |
| P4 | O20 | sing | 1.61Å | 1.49Å | |
| P4 | O21 | sing | 1.61Å | 1.59Å | |
| O20 | H37 | sing | 0.97Å | 0.95Å | |
| O21 | C31 | sing | 1.43Å | 1.42Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | O22 | sing | 1.43Å | 1.46Å | |
| C32 | C33 | sing | 1.54Å | 1.53Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| O22 | C35 | sing | 1.43Å | 1.41Å | |
| C33 | O23 | sing | 1.43Å | 1.43Å | |
| C33 | C34 | sing | 1.54Å | 1.53Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| C34 | O24 | sing | 1.43Å | 1.41Å | |
| C34 | C35 | sing | 1.54Å | 1.52Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| O24 | H43 | sing | 0.97Å | 0.95Å | |
| C35 | N16 | sing | 1.46Å | 1.47Å | |
| C35 | H44 | sing | 1.09Å | 1.10Å | |
| N16 | C36 | sing | 1.36Å | 1.37Å | Aromatic |
| N16 | C40 | sing | 1.37Å | 1.38Å | Aromatic |
| C36 | N17 | doub | 1.30Å | 1.31Å | Aromatic |
| C36 | H45 | sing | 1.08Å | 1.08Å | |
| N17 | C37 | sing | 1.35Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.41Å | 1.41Å | Aromatic |
| C37 | C40 | doub | 1.41Å | 1.38Å | Aromatic |
| C38 | N18 | sing | 1.38Å | 1.33Å | |
| C38 | N19 | doub | 1.33Å | 1.35Å | Aromatic |
| N18 | H46 | sing | 0.97Å | 1.00Å | |
| N18 | H47 | sing | 0.97Å | 1.00Å | |
| N19 | C39 | sing | 1.32Å | 1.34Å | Aromatic |
| C39 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C39 | H48 | sing | 1.08Å | 1.08Å | |
| N20 | C40 | sing | 1.33Å | 1.34Å | Aromatic |
| P1 | O23 | sing | 1.61Å | 1.60Å | |
| O5 | P2 | sing | 1.61Å | 1.61Å | |
| O11 | P3 | sing | 1.61Å | 1.60Å | |
| O17 | P4 | sing | 1.61Å | 1.61Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 119.8° | 109.5° |
| O1 | P1 | O3 | 107.9° | 109.4° |
| O1 | P1 | O23 | 103.2° | 109.4° |
| O2 | P1 | O3 | 108.2° | 109.5° |
| P1 | O2 | H1 | 109.5° | 114.0° |
| O2 | P1 | O23 | 111.6° | 109.5° |
| P1 | O3 | C1 | 121.0° | 123.1° |
| O3 | P1 | O23 | 105.1° | 109.6° |
| O3 | C1 | C2 | 111.5° | 109.6° |
| O3 | C1 | H2 | 109.0° | 109.4° |
| O3 | C1 | H3 | 109.0° | 109.4° |
| C2 | C1 | H2 | 109.0° | 109.4° |
| C2 | C1 | H3 | 108.9° | 109.5° |
| C1 | C2 | O4 | 109.4° | 109.8° |
| C1 | C2 | C3 | 115.4° | 109.8° |
| C1 | C2 | H4 | 108.4° | 109.9° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| O4 | C2 | C3 | 106.3° | 107.5° |
| O4 | C2 | H4 | 109.1° | 109.8° |
| C2 | O4 | C5 | 109.6° | 110.4° |
| C3 | C2 | H4 | 108.2° | 109.9° |
| C2 | C3 | O5 | 109.4° | 110.7° |
| C2 | C3 | C4 | 102.8° | 104.9° |
| C2 | C3 | H5 | 111.0° | 110.2° |
| O4 | C5 | C4 | 105.7° | 108.7° |
| O4 | C5 | N1 | 108.7° | 109.6° |
| O4 | C5 | H8 | 110.1° | 109.6° |
| O5 | C3 | C4 | 109.7° | 110.4° |
| O5 | C3 | H5 | 112.6° | 110.2° |
| C3 | O5 | P2 | 120.2° | 122.7° |
| C4 | C3 | H5 | 111.0° | 110.1° |
| C3 | C4 | O6 | 114.8° | 110.4° |
| C3 | C4 | C5 | 101.5° | 104.9° |
| C3 | C4 | H6 | 108.9° | 110.4° |
| O6 | C4 | C5 | 111.7° | 110.4° |
| O6 | C4 | H6 | 110.6° | 110.3° |
| C4 | O6 | H7 | 109.5° | 114.0° |
| C5 | C4 | H6 | 108.9° | 110.4° |
| C4 | C5 | N1 | 114.3° | 109.7° |
| C4 | C5 | H8 | 108.5° | 109.7° |
| N1 | C5 | H8 | 109.4° | 109.5° |
| C5 | N1 | C6 | 126.7° | 126.3° |
| C5 | N1 | C10 | 127.6° | 126.2° |
| C6 | N1 | C10 | 105.6° | 107.4° |
| N1 | C6 | N2 | 114.0° | 110.0° |
| N1 | C6 | H9 | 123.0° | 125.0° |
| N1 | C10 | C7 | 105.7° | 106.0° |
| N1 | C10 | N5 | 127.8° | 135.0° |
| N2 | C6 | H9 | 123.0° | 125.0° |
| C6 | N2 | C7 | 103.8° | 109.4° |
| N2 | C7 | C8 | 132.0° | 134.7° |
| N2 | C7 | C10 | 110.8° | 107.1° |
| C8 | C7 | C10 | 117.2° | 118.2° |
| C7 | C8 | N3 | 123.5° | 120.8° |
| C7 | C8 | N4 | 117.8° | 118.4° |
| C7 | C10 | N5 | 126.5° | 119.0° |
| N3 | C8 | N4 | 118.8° | 120.8° |
| C8 | N3 | H10 | 109.5° | 120.0° |
| C8 | N3 | H11 | 109.5° | 120.0° |
| C8 | N4 | C9 | 118.5° | 121.2° |
| H10 | N3 | H11 | 109.5° | 120.0° |
| N4 | C9 | N5 | 129.3° | 122.5° |
| N4 | C9 | H12 | 115.3° | 118.8° |
| N5 | C9 | H12 | 115.4° | 118.8° |
| C9 | N5 | C10 | 110.8° | 120.7° |
| O7 | P2 | O8 | 120.1° | 109.4° |
| O7 | P2 | O9 | 107.5° | 109.4° |
| O7 | P2 | O5 | 108.0° | 109.4° |
| O8 | P2 | O9 | 107.9° | 109.3° |
| P2 | O8 | H13 | 109.5° | 114.0° |
| O8 | P2 | O5 | 108.0° | 109.4° |
| P2 | O9 | C11 | 120.3° | 122.6° |
| O9 | P2 | O5 | 104.3° | 109.9° |
| O9 | C11 | C12 | 111.8° | 109.8° |
| O9 | C11 | H14 | 108.9° | 109.4° |
| O9 | C11 | H15 | 108.8° | 109.4° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C12 | C11 | H15 | 108.9° | 109.4° |
| C11 | C12 | O10 | 109.8° | 109.8° |
| C11 | C12 | C13 | 115.0° | 109.7° |
| C11 | C12 | H16 | 108.5° | 109.9° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| O10 | C12 | C13 | 106.1° | 107.7° |
| O10 | C12 | H16 | 109.2° | 109.9° |
| C12 | O10 | C15 | 109.1° | 110.4° |
| C13 | C12 | H16 | 108.2° | 109.9° |
| C12 | C13 | O11 | 109.4° | 110.5° |
| C12 | C13 | C14 | 102.6° | 105.1° |
| C12 | C13 | H17 | 111.2° | 110.2° |
| O10 | C15 | C14 | 105.4° | 108.4° |
| O10 | C15 | N6 | 109.8° | 109.7° |
| O10 | C15 | H20 | 109.7° | 109.7° |
| O11 | C13 | C14 | 108.9° | 110.4° |
| O11 | C13 | H17 | 112.9° | 110.3° |
| C13 | O11 | P3 | 119.9° | 123.0° |
| C14 | C13 | H17 | 111.3° | 110.2° |
| C13 | C14 | O12 | 114.7° | 110.3° |
| C13 | C14 | C15 | 101.0° | 105.1° |
| C13 | C14 | H18 | 109.1° | 110.3° |
| O12 | C14 | C15 | 111.8° | 110.3° |
| O12 | C14 | H18 | 110.7° | 110.3° |
| C14 | O12 | H19 | 109.6° | 114.0° |
| C15 | C14 | H18 | 109.1° | 110.3° |
| C14 | C15 | N6 | 114.5° | 109.7° |
| C14 | C15 | H20 | 108.3° | 109.7° |
| N6 | C15 | H20 | 109.1° | 109.6° |
| C15 | N6 | C16 | 129.5° | 126.3° |
| C15 | N6 | C20 | 124.4° | 126.2° |
| C16 | N6 | C20 | 106.0° | 107.5° |
| N6 | C16 | N7 | 113.5° | 109.9° |
| N6 | C16 | H21 | 123.3° | 125.0° |
| N6 | C20 | C17 | 106.0° | 106.0° |
| N6 | C20 | N10 | 126.8° | 134.9° |
| N7 | C16 | H21 | 123.2° | 125.0° |
| C16 | N7 | C17 | 104.0° | 109.4° |
| N7 | C17 | C18 | 132.9° | 134.6° |
| N7 | C17 | C20 | 110.5° | 107.2° |
| C18 | C17 | C20 | 116.6° | 118.2° |
| C17 | C18 | N8 | 123.9° | 120.8° |
| C17 | C18 | N9 | 117.8° | 118.5° |
| C17 | C20 | N10 | 127.2° | 119.1° |
| N8 | C18 | N9 | 118.4° | 120.7° |
| C18 | N8 | H22 | 109.5° | 119.9° |
| C18 | N8 | H23 | 109.5° | 120.1° |
| C18 | N9 | C19 | 118.8° | 121.1° |
| H22 | N8 | H23 | 109.4° | 120.0° |
| N9 | C19 | N10 | 129.0° | 122.5° |
| N9 | C19 | H24 | 115.5° | 118.7° |
| N10 | C19 | H24 | 115.5° | 118.8° |
| C19 | N10 | C20 | 110.7° | 120.7° |
| O13 | P3 | O14 | 119.7° | 109.5° |
| O13 | P3 | O15 | 108.7° | 109.4° |
| O13 | P3 | O11 | 108.1° | 109.4° |
| O14 | P3 | O15 | 108.1° | 109.4° |
| P3 | O14 | H25 | 109.5° | 114.0° |
| O14 | P3 | O11 | 107.6° | 109.5° |
| P3 | O15 | C21 | 120.4° | 123.1° |
| O15 | P3 | O11 | 103.5° | 109.6° |
| O15 | C21 | C22 | 112.4° | 109.6° |
| O15 | C21 | H26 | 108.7° | 109.5° |
| O15 | C21 | H27 | 108.7° | 109.4° |
| C22 | C21 | H26 | 108.8° | 109.4° |
| C22 | C21 | H27 | 108.7° | 109.5° |
| C21 | C22 | O16 | 108.2° | 109.9° |
| C21 | C22 | C23 | 115.3° | 109.9° |
| C21 | C22 | H28 | 108.9° | 109.8° |
| H26 | C21 | H27 | 109.5° | 109.4° |
| O16 | C22 | C23 | 105.8° | 107.6° |
| O16 | C22 | H28 | 109.7° | 109.7° |
| C22 | O16 | C25 | 110.1° | 109.9° |
| C23 | C22 | H28 | 108.7° | 109.9° |
| C22 | C23 | O17 | 108.9° | 110.5° |
| C22 | C23 | C24 | 102.3° | 104.9° |
| C22 | C23 | H29 | 111.2° | 110.3° |
| O16 | C25 | C24 | 106.4° | 108.4° |
| O16 | C25 | N11 | 107.0° | 109.7° |
| O16 | C25 | H32 | 110.6° | 109.7° |
| O17 | C23 | C24 | 110.0° | 110.4° |
| O17 | C23 | H29 | 112.7° | 110.4° |
| C23 | O17 | P4 | 120.8° | 123.1° |
| C24 | C23 | H29 | 111.2° | 110.2° |
| C23 | C24 | O18 | 114.9° | 110.3° |
| C23 | C24 | C25 | 101.8° | 105.0° |
| C23 | C24 | H30 | 108.7° | 110.3° |
| O18 | C24 | C25 | 111.9° | 110.4° |
| O18 | C24 | H30 | 110.3° | 110.3° |
| C24 | O18 | H31 | 109.5° | 114.0° |
| C25 | C24 | H30 | 108.7° | 110.4° |
| C24 | C25 | N11 | 113.9° | 109.7° |
| C24 | C25 | H32 | 109.0° | 109.7° |
| N11 | C25 | H32 | 109.9° | 109.6° |
| C25 | N11 | C26 | 127.5° | 126.3° |
| C25 | N11 | C30 | 127.0° | 126.3° |
| C26 | N11 | C30 | 105.4° | 107.4° |
| N11 | C26 | N12 | 114.2° | 109.9° |
| N11 | C26 | H33 | 122.9° | 125.0° |
| N11 | C30 | C27 | 105.8° | 106.0° |
| N11 | C30 | N15 | 128.0° | 134.9° |
| N12 | C26 | H33 | 123.0° | 125.1° |
| C26 | N12 | C27 | 103.8° | 109.5° |
| N12 | C27 | C28 | 131.9° | 134.7° |
| N12 | C27 | C30 | 110.8° | 107.1° |
| C28 | C27 | C30 | 117.3° | 118.2° |
| C27 | C28 | N13 | 123.5° | 120.8° |
| C27 | C28 | N14 | 117.9° | 118.5° |
| C27 | C30 | N15 | 126.1° | 119.1° |
| N13 | C28 | N14 | 118.6° | 120.7° |
| C28 | N13 | H34 | 109.5° | 120.0° |
| C28 | N13 | H35 | 109.4° | 120.0° |
| C28 | N14 | C29 | 118.3° | 121.2° |
| H34 | N13 | H35 | 109.5° | 120.0° |
| N14 | C29 | N15 | 129.2° | 122.5° |
| N14 | C29 | H36 | 115.4° | 118.8° |
| N15 | C29 | H36 | 115.3° | 118.7° |
| C29 | N15 | C30 | 111.1° | 120.6° |
| O19 | P4 | O20 | 119.9° | 109.4° |
| O19 | P4 | O21 | 107.9° | 109.4° |
| O19 | P4 | O17 | 108.0° | 109.5° |
| O20 | P4 | O21 | 107.6° | 109.4° |
| P4 | O20 | H37 | 109.5° | 114.0° |
| O20 | P4 | O17 | 107.9° | 109.4° |
| P4 | O21 | C31 | 120.5° | 123.1° |
| O21 | P4 | O17 | 104.6° | 109.6° |
| O21 | C31 | C32 | 112.5° | 109.6° |
| O21 | C31 | H38 | 108.8° | 109.5° |
| O21 | C31 | H39 | 108.7° | 109.4° |
| C32 | C31 | H38 | 108.7° | 109.5° |
| C32 | C31 | H39 | 108.7° | 109.4° |
| C31 | C32 | O22 | 110.0° | 109.8° |
| C31 | C32 | C33 | 116.1° | 109.9° |
| C31 | C32 | H40 | 107.8° | 109.9° |
| H38 | C31 | H39 | 109.5° | 109.4° |
| O22 | C32 | C33 | 106.5° | 107.5° |
| O22 | C32 | H40 | 108.5° | 109.8° |
| C32 | O22 | C35 | 109.3° | 110.0° |
| C33 | C32 | H40 | 107.6° | 109.9° |
| C32 | C33 | O23 | 109.5° | 110.5° |
| C32 | C33 | C34 | 103.0° | 105.0° |
| C32 | C33 | H41 | 111.0° | 110.3° |
| O22 | C35 | C34 | 105.6° | 108.4° |
| O22 | C35 | N16 | 109.5° | 109.7° |
| O22 | C35 | H44 | 109.9° | 109.8° |
| O23 | C33 | C34 | 109.2° | 110.4° |
| O23 | C33 | H41 | 112.6° | 110.4° |
| C33 | O23 | P1 | 118.0° | 123.1° |
| C34 | C33 | H41 | 111.0° | 110.2° |
| C33 | C34 | O24 | 114.5° | 110.3° |
| C33 | C34 | C35 | 101.6° | 105.0° |
| C33 | C34 | H42 | 109.0° | 110.4° |
| O24 | C34 | C35 | 111.7° | 110.3° |
| O24 | C34 | H42 | 110.6° | 110.3° |
| C34 | O24 | H43 | 109.5° | 114.0° |
| C35 | C34 | H42 | 109.0° | 110.4° |
| C34 | C35 | N16 | 114.3° | 109.7° |
| C34 | C35 | H44 | 108.4° | 109.7° |
| N16 | C35 | H44 | 109.1° | 109.6° |
| C35 | N16 | C36 | 128.3° | 126.3° |
| C35 | N16 | C40 | 126.2° | 126.3° |
| C36 | N16 | C40 | 105.5° | 107.4° |
| N16 | C36 | N17 | 113.9° | 110.0° |
| N16 | C36 | H45 | 123.1° | 125.0° |
| N16 | C40 | C37 | 106.2° | 106.0° |
| N16 | C40 | N20 | 127.1° | 134.9° |
| N17 | C36 | H45 | 123.0° | 125.0° |
| C36 | N17 | C37 | 104.0° | 109.4° |
| N17 | C37 | C38 | 132.7° | 134.6° |
| N17 | C37 | C40 | 110.4° | 107.1° |
| C38 | C37 | C40 | 116.9° | 118.2° |
| C37 | C38 | N18 | 124.0° | 120.8° |
| C37 | C38 | N19 | 117.7° | 118.4° |
| C37 | C40 | N20 | 126.7° | 119.1° |
| N18 | C38 | N19 | 118.3° | 120.8° |
| C38 | N18 | H46 | 109.5° | 120.0° |
| C38 | N18 | H47 | 109.5° | 120.0° |
| C38 | N19 | C39 | 118.5° | 121.2° |
| H46 | N18 | H47 | 109.4° | 120.0° |
| N19 | C39 | N20 | 129.3° | 122.5° |
| N19 | C39 | H48 | 115.4° | 118.8° |
| N20 | C39 | H48 | 115.3° | 118.7° |
| C39 | N20 | C40 | 110.8° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 124.2° | 119.9° |
| O1 | P1 | O2 | O23 | 120.6° | 119.9° |
| O1 | P1 | O3 | O23 | 109.6° | 120.0° |
| O1 | P1 | O2 | H1 | 0.0° | 60.0° |
| O1 | P1 | O3 | C1 | 178.2° | 36.2° |
| O1 | P1 | O23 | C33 | 37.2° | 41.7° |
| O2 | P1 | O3 | O23 | 119.4° | 120.1° |
| O2 | P1 | O3 | C1 | 50.7° | 83.8° |
| O2 | P1 | O23 | C33 | 167.1° | 78.2° |
| O3 | P1 | O2 | H1 | 124.2° | 59.9° |
| P1 | O3 | C1 | C2 | 144.1° | 154.1° |
| P1 | O3 | C1 | H2 | 23.8° | 34.1° |
| P1 | O3 | C1 | H3 | 95.6° | 85.9° |
| O3 | P1 | O23 | C33 | 75.8° | 161.7° |
| H1 | O2 | P1 | O23 | 120.6° | 179.9° |
| O3 | C1 | C2 | H2 | 120.3° | 120.0° |
| O3 | C1 | C2 | H3 | 120.3° | 120.0° |
| O3 | C1 | H2 | H3 | 119.1° | 119.9° |
| O3 | C1 | C2 | O4 | 175.4° | 109.7° |
| O3 | C1 | C2 | C3 | 64.9° | 132.3° |
| O3 | C1 | C2 | H4 | 56.6° | 11.2° |
| C1 | O3 | P1 | O23 | 68.6° | 156.2° |
| C2 | C1 | H2 | H3 | 119.0° | 120.0° |
| C1 | C2 | O4 | C3 | 125.1° | 119.5° |
| C1 | C2 | O4 | H4 | 118.5° | 121.0° |
| C1 | C2 | C3 | H4 | 121.6° | 121.1° |
| C1 | C2 | O4 | C5 | 125.0° | 138.9° |
| C1 | C2 | C3 | O5 | 144.9° | 103.4° |
| C1 | C2 | C3 | C4 | 98.6° | 137.4° |
| C1 | C2 | C3 | H5 | 20.1° | 18.9° |
| H2 | C1 | C2 | O4 | 55.1° | 10.3° |
| H2 | C1 | C2 | C3 | 174.8° | 107.7° |
| H2 | C1 | C2 | H4 | 63.8° | 131.2° |
| H3 | C1 | C2 | O4 | 64.2° | 130.3° |
| H3 | C1 | C2 | C3 | 55.4° | 12.3° |
| H3 | C1 | C2 | H4 | 176.9° | 108.8° |
| O4 | C2 | C3 | H4 | 117.0° | 119.5° |
| O4 | C2 | C3 | O5 | 93.8° | 137.2° |
| O4 | C2 | C3 | C4 | 22.7° | 18.0° |
| O4 | C2 | C3 | H5 | 141.4° | 100.6° |
| C2 | O4 | C5 | C4 | 22.9° | 12.7° |
| C2 | O4 | C5 | N1 | 146.0° | 132.6° |
| C2 | O4 | C5 | H8 | 94.1° | 107.2° |
| C3 | C2 | O4 | C5 | 0.1° | 19.4° |
| C2 | C3 | O5 | C4 | 112.0° | 115.8° |
| C2 | C3 | O5 | H5 | 123.9° | 122.3° |
| C2 | C3 | C4 | H5 | 118.7° | 118.6° |
| C2 | C3 | C4 | O6 | 155.6° | 108.7° |
| C2 | C3 | C4 | C5 | 35.0° | 10.2° |
| C2 | C3 | C4 | H6 | 79.8° | 129.1° |
| C2 | C3 | O5 | P2 | 152.9° | 151.9° |
| H4 | C2 | O4 | C5 | 116.5° | 100.2° |
| H4 | C2 | C3 | O5 | 23.3° | 17.7° |
| H4 | C2 | C3 | C4 | 139.7° | 101.5° |
| H4 | C2 | C3 | H5 | 101.5° | 139.9° |
| O4 | C5 | C4 | C3 | 36.2° | 0.8° |
| O4 | C5 | C4 | O6 | 159.0° | 119.7° |
| O4 | C5 | C4 | N1 | 119.5° | 119.9° |
| O4 | C5 | C4 | H8 | 118.1° | 119.9° |
| O4 | C5 | C4 | H6 | 78.5° | 118.0° |
| O4 | C5 | N1 | H8 | 120.2° | 120.3° |
| O4 | C5 | N1 | C6 | 120.9° | 23.5° |
| O4 | C5 | N1 | C10 | 59.6° | 156.8° |
| O5 | C3 | C4 | H5 | 125.1° | 122.0° |
| O5 | C3 | C4 | O6 | 39.4° | 10.6° |
| O5 | C3 | C4 | C5 | 81.2° | 129.5° |
| O5 | C3 | C4 | H6 | 164.0° | 111.5° |
| C3 | O5 | P2 | O7 | 17.9° | 56.3° |
| C3 | O5 | P2 | O8 | 113.4° | 63.5° |
| C3 | O5 | P2 | O9 | 132.0° | 176.4° |
| C3 | C4 | O6 | C5 | 114.8° | 115.5° |
| C3 | C4 | O6 | H6 | 123.7° | 122.2° |
| C3 | C4 | C5 | H6 | 114.8° | 118.9° |
| C3 | C4 | O6 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 155.7° | 120.7° |
| C3 | C4 | C5 | H8 | 81.9° | 119.0° |
| C4 | C3 | O5 | P2 | 95.1° | 92.2° |
| H5 | C3 | C4 | O6 | 85.7° | 132.6° |
| H5 | C3 | C4 | C5 | 153.7° | 108.5° |
| H5 | C3 | C4 | H6 | 38.9° | 10.4° |
| H5 | C3 | O5 | P2 | 29.0° | 29.7° |
| O6 | C4 | C5 | H6 | 122.5° | 122.2° |
| O6 | C4 | C5 | N1 | 81.5° | 120.4° |
| O6 | C4 | C5 | H8 | 40.9° | 0.1° |
| C5 | C4 | O6 | H7 | 65.3° | 64.5° |
| C4 | C5 | N1 | H8 | 121.9° | 120.4° |
| C4 | C5 | N1 | C6 | 121.3° | 95.8° |
| C4 | C5 | N1 | C10 | 58.2° | 83.9° |
| H6 | C4 | O6 | H7 | 56.3° | 57.8° |
| H6 | C4 | C5 | N1 | 41.0° | 1.8° |
| H6 | C4 | C5 | H8 | 163.4° | 122.1° |
| C5 | N1 | C6 | C10 | 179.6° | 179.7° |
| C5 | N1 | C6 | N2 | 179.9° | 180.0° |
| C5 | N1 | C6 | H9 | 0.1° | 0.0° |
| C5 | N1 | C10 | C7 | 179.9° | 179.9° |
| C5 | N1 | C10 | N5 | 0.3° | 0.8° |
| H8 | C5 | N1 | C6 | 0.6° | 143.9° |
| H8 | C5 | N1 | C10 | 179.8° | 36.4° |
| N1 | C6 | N2 | H9 | 180.0° | 180.0° |
| N1 | C6 | N2 | C7 | 0.1° | 0.0° |
| C6 | N1 | C10 | C7 | 0.3° | 0.4° |
| C6 | N1 | C10 | N5 | 180.0° | 179.5° |
| C10 | N1 | C6 | N2 | 0.2° | 0.2° |
| C10 | N1 | C6 | H9 | 179.8° | 179.8° |
| N1 | C10 | C7 | N2 | 0.2° | 0.4° |
| N1 | C10 | C7 | C8 | 179.9° | 179.8° |
| N1 | C10 | C7 | N5 | 179.8° | 179.2° |
| N1 | C10 | N5 | C9 | 179.8° | 179.6° |
| C6 | N2 | C7 | C8 | 179.9° | 180.0° |
| C6 | N2 | C7 | C10 | 0.1° | 0.3° |
| H9 | C6 | N2 | C7 | 179.9° | 180.0° |
| N2 | C7 | C8 | C10 | 179.9° | 179.7° |
| N2 | C7 | C8 | N3 | 0.0° | 0.1° |
| N2 | C7 | C8 | N4 | 180.0° | 179.9° |
| N2 | C7 | C10 | N5 | 180.0° | 179.7° |
| C7 | C8 | N3 | N4 | 180.0° | 179.9° |
| C7 | C8 | N3 | H10 | 180.0° | 0.1° |
| C7 | C8 | N3 | H11 | 60.0° | 180.0° |
| C7 | C8 | N4 | C9 | 0.0° | 0.0° |
| C8 | C7 | C10 | N5 | 0.1° | 0.6° |
| C10 | C7 | C8 | N3 | 179.9° | 179.6° |
| C10 | C7 | C8 | N4 | 0.1° | 0.2° |
| C7 | C10 | N5 | C9 | 0.0° | 0.6° |
| C8 | N3 | H10 | H11 | 120.0° | 179.9° |
| N3 | C8 | N4 | C9 | 180.0° | 179.9° |
| N4 | C8 | N3 | H10 | 0.0° | 180.0° |
| N4 | C8 | N3 | H11 | 120.0° | 0.1° |
| C8 | N4 | C9 | N5 | 0.1° | 0.0° |
| C8 | N4 | C9 | H12 | 179.8° | 179.9° |
| N4 | C9 | N5 | H12 | 180.0° | 179.9° |
| N4 | C9 | N5 | C10 | 0.1° | 0.4° |
| H12 | C9 | N5 | C10 | 179.9° | 179.7° |
| O7 | P2 | O8 | O9 | 123.5° | 119.8° |
| O7 | P2 | O8 | O5 | 124.3° | 119.8° |
| O7 | P2 | O9 | O5 | 114.5° | 120.1° |
| O7 | P2 | O8 | H13 | 0.0° | 60.1° |
| O7 | P2 | O9 | C11 | 28.4° | 59.8° |
| O8 | P2 | O9 | O5 | 114.7° | 120.1° |
| O8 | P2 | O9 | C11 | 159.2° | 60.0° |
| O9 | P2 | O8 | H13 | 123.5° | 59.6° |
| P2 | O9 | C11 | C12 | 113.9° | 179.4° |
| P2 | O9 | C11 | H14 | 6.5° | 60.4° |
| P2 | O9 | C11 | H15 | 125.8° | 59.3° |
| H13 | O8 | P2 | O5 | 124.3° | 180.0° |
| O9 | C11 | C12 | H14 | 120.3° | 120.1° |
| O9 | C11 | C12 | H15 | 120.3° | 120.1° |
| O9 | C11 | H14 | H15 | 118.8° | 119.7° |
| O9 | C11 | C12 | O10 | 19.6° | 112.3° |
| O9 | C11 | C12 | C13 | 139.2° | 129.6° |
| O9 | C11 | C12 | H16 | 99.6° | 8.7° |
| C11 | O9 | P2 | O5 | 86.1° | 179.9° |
| C12 | C11 | H14 | H15 | 119.0° | 119.9° |
| C11 | C12 | O10 | C13 | 124.8° | 119.4° |
| C11 | C12 | O10 | H16 | 118.8° | 120.9° |
| C11 | C12 | C13 | H16 | 121.4° | 120.9° |
| C11 | C12 | O10 | C15 | 127.0° | 138.9° |
| C11 | C12 | C13 | O11 | 145.1° | 106.4° |
| C11 | C12 | C13 | C14 | 99.4° | 134.5° |
| C11 | C12 | C13 | H17 | 19.7° | 15.8° |
| H14 | C11 | C12 | O10 | 100.7° | 7.8° |
| H14 | C11 | C12 | C13 | 18.8° | 110.3° |
| H14 | C11 | C12 | H16 | 140.1° | 128.8° |
| H15 | C11 | C12 | O10 | 140.0° | 127.7° |
| H15 | C11 | C12 | C13 | 100.5° | 9.5° |
| H15 | C11 | C12 | H16 | 20.7° | 111.4° |
| O10 | C12 | C13 | H16 | 117.1° | 119.7° |
| O10 | C12 | C13 | O11 | 93.4° | 134.1° |
| O10 | C12 | C13 | C14 | 22.1° | 15.1° |
| O10 | C12 | C13 | H17 | 141.2° | 103.7° |
| C12 | O10 | C15 | C14 | 26.0° | 15.7° |
| C12 | O10 | C15 | N6 | 149.8° | 135.5° |
| C12 | O10 | C15 | H20 | 90.4° | 104.0° |
| C13 | C12 | O10 | C15 | 2.2° | 19.4° |
| C12 | C13 | O11 | C14 | 111.4° | 115.8° |
| C12 | C13 | O11 | H17 | 124.4° | 122.2° |
| C12 | C13 | C14 | H17 | 119.1° | 118.7° |
| C12 | C13 | C14 | O12 | 156.6° | 113.2° |
| C12 | C13 | C14 | C15 | 36.2° | 5.7° |
| C12 | C13 | C14 | H18 | 78.6° | 124.6° |
| C12 | C13 | O11 | P3 | 141.4° | 175.9° |
| H16 | C12 | O10 | C15 | 114.2° | 100.2° |
| H16 | C12 | C13 | O11 | 23.7° | 14.4° |
| H16 | C12 | C13 | C14 | 139.2° | 104.6° |
| H16 | C12 | C13 | H17 | 101.7° | 136.6° |
| O10 | C15 | C14 | C13 | 38.9° | 5.5° |
| O10 | C15 | C14 | O12 | 161.4° | 124.4° |
| O10 | C15 | C14 | N6 | 120.7° | 119.7° |
| O10 | C15 | C14 | H20 | 117.3° | 119.8° |
| O10 | C15 | C14 | H18 | 75.9° | 113.4° |
| O10 | C15 | N6 | H20 | 120.2° | 120.6° |
| O10 | C15 | N6 | C16 | 74.2° | 23.6° |
| O10 | C15 | N6 | C20 | 107.5° | 156.8° |
| O11 | C13 | C14 | H17 | 125.1° | 122.1° |
| O11 | C13 | C14 | O12 | 40.7° | 5.9° |
| O11 | C13 | C14 | C15 | 79.7° | 124.8° |
| O11 | C13 | C14 | H18 | 165.5° | 116.2° |
| C13 | O11 | P3 | O13 | 25.3° | 45.3° |
| C13 | O11 | P3 | O14 | 155.8° | 74.7° |
| C13 | O11 | P3 | O15 | 89.9° | 165.3° |
| C13 | C14 | O12 | C15 | 114.2° | 115.7° |
| C13 | C14 | O12 | H18 | 124.0° | 122.1° |
| C13 | C14 | C15 | H18 | 114.8° | 118.9° |
| C13 | C14 | O12 | H19 | 180.0° | 180.0° |
| C13 | C14 | C15 | N6 | 159.6° | 125.2° |
| C13 | C14 | C15 | H20 | 78.4° | 114.3° |
| C14 | C13 | O11 | P3 | 107.2° | 68.3° |
| H17 | C13 | C14 | O12 | 84.4° | 128.0° |
| H17 | C13 | C14 | C15 | 155.3° | 113.1° |
| H17 | C13 | C14 | H18 | 40.5° | 5.8° |
| H17 | C13 | O11 | P3 | 17.0° | 53.7° |
| O12 | C14 | C15 | H18 | 122.7° | 122.2° |
| O12 | C14 | C15 | N6 | 77.9° | 115.9° |
| O12 | C14 | C15 | H20 | 44.0° | 4.6° |
| C15 | C14 | O12 | H19 | 65.8° | 64.3° |
| C14 | C15 | N6 | H20 | 121.5° | 120.5° |
| C14 | C15 | N6 | C16 | 44.1° | 95.4° |
| C14 | C15 | N6 | C20 | 134.2° | 84.3° |
| H18 | C14 | O12 | H19 | 56.0° | 57.8° |
| H18 | C14 | C15 | N6 | 44.8° | 6.3° |
| H18 | C14 | C15 | H20 | 166.8° | 126.8° |
| C15 | N6 | C16 | C20 | 178.5° | 179.7° |
| C15 | N6 | C16 | N7 | 179.1° | 180.0° |
| C15 | N6 | C16 | H21 | 0.9° | 0.0° |
| C15 | N6 | C20 | C17 | 179.2° | 179.8° |
| C15 | N6 | C20 | N10 | 1.1° | 0.8° |
| H20 | C15 | N6 | C16 | 165.6° | 144.1° |
| H20 | C15 | N6 | C20 | 12.7° | 36.2° |
| N6 | C16 | N7 | H21 | 179.9° | 180.0° |
| N6 | C16 | N7 | C17 | 0.4° | 0.0° |
| C16 | N6 | C20 | C17 | 0.5° | 0.4° |
| C16 | N6 | C20 | N10 | 179.8° | 179.4° |
| C20 | N6 | C16 | N7 | 0.6° | 0.3° |
| C20 | N6 | C16 | H21 | 179.4° | 179.7° |
| N6 | C20 | C17 | N7 | 0.3° | 0.4° |
| N6 | C20 | C17 | C18 | 179.6° | 179.8° |
| N6 | C20 | C17 | N10 | 179.7° | 179.2° |
| N6 | C20 | N10 | C19 | 179.5° | 179.6° |
| C16 | N7 | C17 | C18 | 180.0° | 180.0° |
| C16 | N7 | C17 | C20 | 0.0° | 0.3° |
| H21 | C16 | N7 | C17 | 179.7° | 180.0° |
| N7 | C17 | C18 | C20 | 180.0° | 179.6° |
| N7 | C17 | C18 | N8 | 0.0° | 0.0° |
| N7 | C17 | C18 | N9 | 180.0° | 179.9° |
| N7 | C17 | C20 | N10 | 180.0° | 179.6° |
| C17 | C18 | N8 | N9 | 180.0° | 180.0° |
| C17 | C18 | N8 | H22 | 180.0° | 0.0° |
| C17 | C18 | N8 | H23 | 60.0° | 180.0° |
| C17 | C18 | N9 | C19 | 0.1° | 0.0° |
| C18 | C17 | C20 | N10 | 0.0° | 0.6° |
| C20 | C17 | C18 | N8 | 180.0° | 179.7° |
| C20 | C17 | C18 | N9 | 0.1° | 0.3° |
| C17 | C20 | N10 | C19 | 0.1° | 0.7° |
| C18 | N8 | H22 | H23 | 120.0° | 180.0° |
| N8 | C18 | N9 | C19 | 179.9° | 180.0° |
| N9 | C18 | N8 | H22 | 0.0° | 180.0° |
| N9 | C18 | N8 | H23 | 120.0° | 0.0° |
| C18 | N9 | C19 | N10 | 0.2° | 0.0° |
| C18 | N9 | C19 | H24 | 179.8° | 180.0° |
| N9 | C19 | N10 | H24 | 180.0° | 179.9° |
| N9 | C19 | N10 | C20 | 0.2° | 0.4° |
| H24 | C19 | N10 | C20 | 179.8° | 179.7° |
| O13 | P3 | O14 | O15 | 125.0° | 119.9° |
| O13 | P3 | O14 | O11 | 123.7° | 120.0° |
| O13 | P3 | O15 | O11 | 114.7° | 120.0° |
| O13 | P3 | O14 | H25 | 0.1° | 60.0° |
| O13 | P3 | O15 | C21 | 169.5° | 39.3° |
| O14 | P3 | O15 | O11 | 113.9° | 120.1° |
| O14 | P3 | O15 | C21 | 38.2° | 80.7° |
| O15 | P3 | O14 | H25 | 125.1° | 59.9° |
| P3 | O15 | C21 | C22 | 117.6° | 156.5° |
| P3 | O15 | C21 | H26 | 2.8° | 36.4° |
| P3 | O15 | C21 | H27 | 121.9° | 83.5° |
| H25 | O14 | P3 | O11 | 123.7° | 180.0° |
| O15 | C21 | C22 | H26 | 120.4° | 120.0° |
| O15 | C21 | C22 | H27 | 120.4° | 120.0° |
| O15 | C21 | H26 | H27 | 118.6° | 119.9° |
| O15 | C21 | C22 | O16 | 176.6° | 113.6° |
| O15 | C21 | C22 | C23 | 65.2° | 128.2° |
| O15 | C21 | C22 | H28 | 57.4° | 7.2° |
| C21 | O15 | P3 | O11 | 75.8° | 159.3° |
| C22 | C21 | H26 | H27 | 118.7° | 120.0° |
| C21 | C22 | O16 | C23 | 124.1° | 119.7° |
| C21 | C22 | O16 | H28 | 118.7° | 120.9° |
| C21 | C22 | C23 | H28 | 122.6° | 121.0° |
| C21 | C22 | O16 | C25 | 114.2° | 141.3° |
| C21 | C22 | C23 | O17 | 153.2° | 104.9° |
| C21 | C22 | C23 | C24 | 90.4° | 136.0° |
| C21 | C22 | C23 | H29 | 28.4° | 17.4° |
| H26 | C21 | C22 | O16 | 56.1° | 6.4° |
| H26 | C21 | C22 | C23 | 174.4° | 111.8° |
| H26 | C21 | C22 | H28 | 63.1° | 127.2° |
| H27 | C21 | C22 | O16 | 63.0° | 126.4° |
| H27 | C21 | C22 | C23 | 55.3° | 8.1° |
| H27 | C21 | C22 | H28 | 177.8° | 112.9° |
| O16 | C22 | C23 | H28 | 117.9° | 119.4° |
| O16 | C22 | C23 | O17 | 87.3° | 135.4° |
| O16 | C22 | C23 | C24 | 29.1° | 16.4° |
| O16 | C22 | C23 | H29 | 147.9° | 102.2° |
| C22 | O16 | C25 | C24 | 13.7° | 17.9° |
| C22 | O16 | C25 | N11 | 135.8° | 137.7° |
| C22 | O16 | C25 | H32 | 104.5° | 101.8° |
| C23 | C22 | O16 | C25 | 9.9° | 21.7° |
| C22 | C23 | O17 | C24 | 111.3° | 115.7° |
| C22 | C23 | O17 | H29 | 123.9° | 122.3° |
| C22 | C23 | C24 | H29 | 118.8° | 118.7° |
| C22 | C23 | C24 | O18 | 157.3° | 113.2° |
| C22 | C23 | C24 | C25 | 36.1° | 5.7° |
| C22 | C23 | C24 | H30 | 78.6° | 124.7° |
| C22 | C23 | O17 | P4 | 162.4° | 173.6° |
| H28 | C22 | O16 | C25 | 127.0° | 97.8° |
| H28 | C22 | C23 | O17 | 30.6° | 16.0° |
| H28 | C22 | C23 | C24 | 146.9° | 103.0° |
| H28 | C22 | C23 | H29 | 94.2° | 138.4° |
| O16 | C25 | C24 | C23 | 31.4° | 6.8° |
| O16 | C25 | C24 | O18 | 154.6° | 125.7° |
| O16 | C25 | C24 | N11 | 117.7° | 119.8° |
| O16 | C25 | C24 | H32 | 119.3° | 119.8° |
| O16 | C25 | C24 | H30 | 83.3° | 112.1° |
| O16 | C25 | N11 | H32 | 120.1° | 120.5° |
| O16 | C25 | N11 | C26 | 112.3° | 23.6° |
| O16 | C25 | N11 | C30 | 66.4° | 156.7° |
| O17 | C23 | C24 | H29 | 125.6° | 122.2° |
| O17 | C23 | C24 | O18 | 41.7° | 5.9° |
| O17 | C23 | C24 | C25 | 79.5° | 124.8° |
| O17 | C23 | C24 | H30 | 165.9° | 116.2° |
| C23 | O17 | P4 | O19 | 36.1° | 43.4° |
| C23 | O17 | P4 | O20 | 167.1° | 76.5° |
| C23 | O17 | P4 | O21 | 78.6° | 163.5° |
| C23 | C24 | O18 | C25 | 115.5° | 115.6° |
| C23 | C24 | O18 | H30 | 123.3° | 122.1° |
| C23 | C24 | C25 | H30 | 114.6° | 118.9° |
| C23 | C24 | O18 | H31 | 14.0° | 179.9° |
| C23 | C24 | C25 | N11 | 149.1° | 126.6° |
| C23 | C24 | C25 | H32 | 87.9° | 112.9° |
| C24 | C23 | O17 | P4 | 86.2° | 70.8° |
| H29 | C23 | C24 | O18 | 83.9° | 128.1° |
| H29 | C23 | C24 | C25 | 154.9° | 113.0° |
| H29 | C23 | C24 | H30 | 40.3° | 6.0° |
| H29 | C23 | O17 | P4 | 38.5° | 51.3° |
| O18 | C24 | C25 | H30 | 122.1° | 122.2° |
| O18 | C24 | C25 | N11 | 87.7° | 114.5° |
| O18 | C24 | C25 | H32 | 35.4° | 6.0° |
| C25 | C24 | O18 | H31 | 129.5° | 64.4° |
| C24 | C25 | N11 | H32 | 122.6° | 120.5° |
| C24 | C25 | N11 | C26 | 130.5° | 95.3° |
| C24 | C25 | N11 | C30 | 50.9° | 84.3° |
| H30 | C24 | O18 | H31 | 109.3° | 57.8° |
| H30 | C24 | C25 | N11 | 34.4° | 7.7° |
| H30 | C24 | C25 | H32 | 157.5° | 128.2° |
| C25 | N11 | C26 | C30 | 178.9° | 179.7° |
| C25 | N11 | C26 | N12 | 179.2° | 180.0° |
| C25 | N11 | C26 | H33 | 0.8° | 0.1° |
| C25 | N11 | C30 | C27 | 179.2° | 179.9° |
| C25 | N11 | C30 | N15 | 1.0° | 0.9° |
| H32 | C25 | N11 | C26 | 7.8° | 144.2° |
| H32 | C25 | N11 | C30 | 173.5° | 36.2° |
| N11 | C26 | N12 | H33 | 180.0° | 180.0° |
| N11 | C26 | N12 | C27 | 0.1° | 0.0° |
| C26 | N11 | C30 | C27 | 0.3° | 0.4° |
| C26 | N11 | C30 | N15 | 179.9° | 179.4° |
| C30 | N11 | C26 | N12 | 0.2° | 0.3° |
| C30 | N11 | C26 | H33 | 179.7° | 179.8° |
| N11 | C30 | C27 | N12 | 0.2° | 0.4° |
| N11 | C30 | C27 | C28 | 179.7° | 179.8° |
| N11 | C30 | C27 | N15 | 179.8° | 179.2° |
| N11 | C30 | N15 | C29 | 179.6° | 179.5° |
| C26 | N12 | C27 | C28 | 179.9° | 180.0° |
| C26 | N12 | C27 | C30 | 0.1° | 0.3° |
| H33 | C26 | N12 | C27 | 179.9° | 180.0° |
| N12 | C27 | C28 | C30 | 179.9° | 179.7° |
| N12 | C27 | C28 | N13 | 0.0° | 0.0° |
| N12 | C27 | C28 | N14 | 180.0° | 180.0° |
| N12 | C27 | C30 | N15 | 179.9° | 179.6° |
| C27 | C28 | N13 | N14 | 179.9° | 180.0° |
| C27 | C28 | N13 | H34 | 180.0° | 0.0° |
| C27 | C28 | N13 | H35 | 60.0° | 180.0° |
| C27 | C28 | N14 | C29 | 0.2° | 0.1° |
| C28 | C27 | C30 | N15 | 0.1° | 0.6° |
| C30 | C27 | C28 | N13 | 180.0° | 179.7° |
| C30 | C27 | C28 | N14 | 0.1° | 0.3° |
| C27 | C30 | N15 | C29 | 0.2° | 0.6° |
| C28 | N13 | H34 | H35 | 120.0° | 180.0° |
| N13 | C28 | N14 | C29 | 179.9° | 180.0° |
| N14 | C28 | N13 | H34 | 0.1° | 179.9° |
| N14 | C28 | N13 | H35 | 120.0° | 0.0° |
| C28 | N14 | C29 | N15 | 0.4° | 0.1° |
| C28 | N14 | C29 | H36 | 179.6° | 179.9° |
| N14 | C29 | N15 | H36 | 180.0° | 180.0° |
| N14 | C29 | N15 | C30 | 0.4° | 0.4° |
| H36 | C29 | N15 | C30 | 179.6° | 179.6° |
| O19 | P4 | O20 | O21 | 123.6° | 119.9° |
| O19 | P4 | O20 | O17 | 124.1° | 120.0° |
| O19 | P4 | O21 | O17 | 114.8° | 120.1° |
| O19 | P4 | O20 | H37 | 0.0° | 60.0° |
| O19 | P4 | O21 | C31 | 123.2° | 42.2° |
| O20 | P4 | O21 | O17 | 114.5° | 120.0° |
| O20 | P4 | O21 | C31 | 7.4° | 77.7° |
| O21 | P4 | O20 | H37 | 123.7° | 59.9° |
| P4 | O21 | C31 | C32 | 115.4° | 159.9° |
| P4 | O21 | C31 | H38 | 124.1° | 39.9° |
| P4 | O21 | C31 | H39 | 5.0° | 80.1° |
| H37 | O20 | P4 | O17 | 124.0° | 180.0° |
| O21 | C31 | C32 | H38 | 120.5° | 120.1° |
| O21 | C31 | C32 | H39 | 120.4° | 120.0° |
| O21 | C31 | H38 | H39 | 118.6° | 119.9° |
| O21 | C31 | C32 | O22 | 78.9° | 110.9° |
| O21 | C31 | C32 | C33 | 42.2° | 131.0° |
| O21 | C31 | C32 | H40 | 162.9° | 10.0° |
| C31 | O21 | P4 | O17 | 122.0° | 162.3° |
| C32 | C31 | H38 | H39 | 118.6° | 119.9° |
| C31 | C32 | O22 | C33 | 126.7° | 119.6° |
| C31 | C32 | O22 | H40 | 117.7° | 120.9° |
| C31 | C32 | C33 | H40 | 120.9° | 121.1° |
| C31 | C32 | O22 | C35 | 130.6° | 141.0° |
| C31 | C32 | C33 | O23 | 140.4° | 104.8° |
| C31 | C32 | C33 | C34 | 103.5° | 136.1° |
| C31 | C32 | C33 | H41 | 15.4° | 17.5° |
| H38 | C31 | C32 | O22 | 160.6° | 9.2° |
| H38 | C31 | C32 | C33 | 78.4° | 108.9° |
| H38 | C31 | C32 | H40 | 42.4° | 130.1° |
| H39 | C31 | C32 | O22 | 41.5° | 129.2° |
| H39 | C31 | C32 | C33 | 162.6° | 11.0° |
| H39 | C31 | C32 | H40 | 76.7° | 110.0° |
| O22 | C32 | C33 | H40 | 116.2° | 119.4° |
| O22 | C32 | C33 | O23 | 96.7° | 135.7° |
| O22 | C32 | C33 | C34 | 19.4° | 16.6° |
| O22 | C32 | C33 | H41 | 138.3° | 102.1° |
| C32 | O22 | C35 | C34 | 26.0° | 17.3° |
| C32 | O22 | C35 | N16 | 149.5° | 137.0° |
| C32 | O22 | C35 | H44 | 90.7° | 102.5° |
| C33 | C32 | O22 | C35 | 3.9° | 21.4° |
| C32 | C33 | O23 | C34 | 112.1° | 115.7° |
| C32 | C33 | O23 | H41 | 124.1° | 122.2° |
| C32 | C33 | C34 | H41 | 118.9° | 118.7° |
| C32 | C33 | C34 | O24 | 154.0° | 112.6° |
| C32 | C33 | C34 | C35 | 33.5° | 6.3° |
| C32 | C33 | C34 | H42 | 81.4° | 125.2° |
| C32 | C33 | O23 | P1 | 109.5° | 176.5° |
| H40 | C32 | O22 | C35 | 111.7° | 98.1° |
| H40 | C32 | C33 | O23 | 19.5° | 16.3° |
| H40 | C32 | C33 | C34 | 135.6° | 102.8° |
| H40 | C32 | C33 | H41 | 105.5° | 138.5° |
| O22 | C35 | C34 | C33 | 37.2° | 6.1° |
| O22 | C35 | C34 | O24 | 159.7° | 125.0° |
| O22 | C35 | C34 | N16 | 120.4° | 119.8° |
| O22 | C35 | C34 | H44 | 117.7° | 119.8° |
| O22 | C35 | C34 | H42 | 77.8° | 112.9° |
| O22 | C35 | N16 | H44 | 120.3° | 120.6° |
| O22 | C35 | N16 | C36 | 74.5° | 23.5° |
| O22 | C35 | N16 | C40 | 107.1° | 156.7° |
| O23 | C33 | C34 | H41 | 124.7° | 122.2° |
| O23 | C33 | C34 | O24 | 37.7° | 6.5° |
| O23 | C33 | C34 | C35 | 82.8° | 125.4° |
| O23 | C33 | C34 | H42 | 162.2° | 115.7° |
| C33 | C34 | O24 | C35 | 114.7° | 115.6° |
| C33 | C34 | O24 | H42 | 123.7° | 122.2° |
| C33 | C34 | C35 | H42 | 115.0° | 118.9° |
| C33 | C34 | O24 | H43 | 180.0° | 180.0° |
| C33 | C34 | C35 | N16 | 157.6° | 125.9° |
| C33 | C34 | C35 | H44 | 80.5° | 113.7° |
| C34 | C33 | O23 | P1 | 138.4° | 67.8° |
| H41 | C33 | C34 | O24 | 87.0° | 128.7° |
| H41 | C33 | C34 | C35 | 152.4° | 112.5° |
| H41 | C33 | C34 | H42 | 37.5° | 6.5° |
| H41 | C33 | O23 | P1 | 14.6° | 54.3° |
| O24 | C34 | C35 | H42 | 122.6° | 122.2° |
| O24 | C34 | C35 | N16 | 79.9° | 115.2° |
| O24 | C34 | C35 | H44 | 42.0° | 5.2° |
| C35 | C34 | O24 | H43 | 65.3° | 64.4° |
| C34 | C35 | N16 | H44 | 121.5° | 120.4° |
| C34 | C35 | N16 | C36 | 43.7° | 95.5° |
| C34 | C35 | N16 | C40 | 134.7° | 84.3° |
| H42 | C34 | O24 | H43 | 56.3° | 57.8° |
| H42 | C34 | C35 | N16 | 42.6° | 6.9° |
| H42 | C34 | C35 | H44 | 164.5° | 127.3° |
| C35 | N16 | C36 | C40 | 178.6° | 179.8° |
| C35 | N16 | C36 | N17 | 179.1° | 180.0° |
| C35 | N16 | C36 | H45 | 0.8° | 0.1° |
| C35 | N16 | C40 | C37 | 179.1° | 179.8° |
| C35 | N16 | C40 | N20 | 1.2° | 0.7° |
| H44 | C35 | N16 | C36 | 165.2° | 144.1° |
| H44 | C35 | N16 | C40 | 13.1° | 36.1° |
| N16 | C36 | N17 | H45 | 179.9° | 180.0° |
| N16 | C36 | N17 | C37 | 0.3° | 0.1° |
| C36 | N16 | C40 | C37 | 0.5° | 0.4° |
| C36 | N16 | C40 | N20 | 179.9° | 179.5° |
| C40 | N16 | C36 | N17 | 0.5° | 0.2° |
| C40 | N16 | C36 | H45 | 179.4° | 179.8° |
| N16 | C40 | C37 | N17 | 0.3° | 0.4° |
| N16 | C40 | C37 | C38 | 179.7° | 179.9° |
| N16 | C40 | C37 | N20 | 179.6° | 179.3° |
| N16 | C40 | N20 | C39 | 179.7° | 179.6° |
| C36 | N17 | C37 | C38 | 180.0° | 180.0° |
| C36 | N17 | C37 | C40 | 0.0° | 0.3° |
| H45 | C36 | N17 | C37 | 179.6° | 179.9° |
| N17 | C37 | C38 | C40 | 180.0° | 179.6° |
| N17 | C37 | C38 | N18 | 0.1° | 0.1° |
| N17 | C37 | C38 | N19 | 180.0° | 179.9° |
| N17 | C37 | C40 | N20 | 180.0° | 179.7° |
| C37 | C38 | N18 | N19 | 179.9° | 180.0° |
| C37 | C38 | N18 | H46 | 180.0° | 0.1° |
| C37 | C38 | N18 | H47 | 60.1° | 180.0° |
| C37 | C38 | N19 | C39 | 0.0° | 0.0° |
| C38 | C37 | C40 | N20 | 0.0° | 0.6° |
| C40 | C37 | C38 | N18 | 179.9° | 179.7° |
| C40 | C37 | C38 | N19 | 0.0° | 0.3° |
| C37 | C40 | N20 | C39 | 0.1° | 0.6° |
| C38 | N18 | H46 | H47 | 120.0° | 179.9° |
| N18 | C38 | N19 | C39 | 179.8° | 180.0° |
| N19 | C38 | N18 | H46 | 0.1° | 179.9° |
| N19 | C38 | N18 | H47 | 120.0° | 0.0° |
| C38 | N19 | C39 | N20 | 0.2° | 0.1° |
| C38 | N19 | C39 | H48 | 179.8° | 180.0° |
| N19 | C39 | N20 | H48 | 180.0° | 179.9° |
| N19 | C39 | N20 | C40 | 0.2° | 0.3° |
| H48 | C39 | N20 | C40 | 179.8° | 179.7° |
