ZKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | P2 | doub | 1.48Å | 1.47Å | |
| O7 | P2 | sing | 1.61Å | 1.48Å | |
| P2 | O5 | sing | 1.61Å | 1.64Å | |
| P2 | O10 | sing | 1.61Å | 1.65Å | |
| O16 | C19 | sing | 1.43Å | 1.41Å | |
| O5 | P1 | sing | 1.61Å | 1.64Å | |
| O1 | P1 | doub | 1.48Å | 1.46Å | |
| O2 | P1 | sing | 1.61Å | 1.47Å | |
| P1 | O20 | sing | 1.61Å | 1.63Å | |
| C21 | O10 | sing | 1.43Å | 1.38Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C17 | sing | 1.51Å | 1.52Å | |
| N6 | C17 | sing | 1.35Å | 1.45Å | |
| N6 | C15 | sing | 1.46Å | 1.45Å | |
| C20 | C22 | sing | 1.53Å | 1.55Å | |
| C20 | C23 | sing | 1.53Å | 1.53Å | |
| C17 | O15 | doub | 1.21Å | 1.21Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| O20 | C27 | sing | 1.43Å | 1.40Å | |
| O4 | C9 | doub | 1.21Å | 1.25Å | |
| C12 | C6 | sing | 1.53Å | 1.54Å | |
| C14 | C11 | sing | 1.51Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.50Å | |
| O11 | C6 | sing | 1.43Å | 1.44Å | |
| N5 | C16 | doub | 1.30Å | 1.37Å | Aromatic |
| N5 | C10 | sing | 1.35Å | 1.50Å | Aromatic |
| O12 | P3 | doub | 1.48Å | 1.48Å | |
| C9 | O6 | sing | 1.34Å | 1.24Å | |
| C9 | C8 | sing | 1.51Å | 1.54Å | |
| C11 | O9 | doub | 1.21Å | 1.21Å | |
| C11 | N3 | sing | 1.35Å | 1.43Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | C4 | sing | 1.53Å | 1.55Å | |
| C16 | N7 | sing | 1.36Å | 1.30Å | Aromatic |
| S1 | C3 | sing | 1.81Å | 1.85Å | |
| S1 | C5 | sing | 1.81Å | 1.82Å | |
| C26 | O19 | sing | 1.44Å | 1.47Å | |
| C26 | C25 | sing | 1.54Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| N3 | C7 | sing | 1.46Å | 1.44Å | |
| O14 | P3 | sing | 1.61Å | 1.48Å | |
| N4 | C13 | sing | 1.38Å | 1.44Å | |
| O19 | C18 | sing | 1.44Å | 1.51Å | |
| C25 | O18 | sing | 1.43Å | 1.43Å | |
| C25 | C24 | sing | 1.55Å | 1.47Å | |
| P3 | O18 | sing | 1.61Å | 1.62Å | |
| P3 | O13 | sing | 1.61Å | 1.51Å | |
| C10 | C13 | doub | 1.40Å | 1.35Å | Aromatic |
| C10 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| N7 | C18 | sing | 1.47Å | 1.42Å | |
| N7 | C2 | sing | 1.37Å | 1.30Å | Aromatic |
| C13 | N1 | sing | 1.33Å | 1.31Å | Aromatic |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C18 | C24 | sing | 1.55Å | 1.46Å | |
| C2 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| C24 | O17 | sing | 1.43Å | 1.46Å | |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| O3 | H24 | sing | 0.97Å | 0.95Å | |
| O6 | H25 | sing | 0.97Å | 0.95Å | |
| O7 | H26 | sing | 0.97Å | 0.95Å | |
| O11 | H27 | sing | 0.97Å | 0.95Å | |
| O13 | H28 | sing | 0.97Å | 0.95Å | |
| O14 | H29 | sing | 0.97Å | 0.95Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| O16 | H45 | sing | 0.97Å | 0.95Å | |
| O17 | H46 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | P2 | O7 | 106.1° | 109.5° |
| O8 | P2 | O5 | 116.9° | 109.5° |
| O8 | P2 | O10 | 111.5° | 109.5° |
| O7 | P2 | O5 | 108.8° | 109.5° |
| O7 | P2 | O10 | 109.8° | 109.5° |
| P2 | O7 | H26 | 109.5° | 114.0° |
| O5 | P2 | O10 | 103.6° | 109.4° |
| P2 | O5 | P1 | 131.3° | 134.0° |
| P2 | O10 | C21 | 119.5° | 123.0° |
| O16 | C19 | C20 | 109.5° | 109.5° |
| O16 | C19 | C17 | 107.1° | 109.5° |
| O16 | C19 | H31 | 110.2° | 109.5° |
| C19 | O16 | H45 | 109.5° | 114.0° |
| O5 | P1 | O1 | 104.0° | 109.5° |
| O5 | P1 | O2 | 112.7° | 109.5° |
| O5 | P1 | O20 | 110.3° | 109.4° |
| O1 | P1 | O2 | 109.3° | 109.5° |
| O1 | P1 | O20 | 109.1° | 109.4° |
| O2 | P1 | O20 | 111.1° | 109.5° |
| P1 | O2 | H2 | 109.5° | 114.0° |
| P1 | O20 | C27 | 121.5° | 123.0° |
| O10 | C21 | C20 | 103.6° | 109.5° |
| O10 | C21 | H32 | 110.9° | 109.5° |
| O10 | C21 | H33 | 110.9° | 109.5° |
| C21 | C20 | C19 | 106.1° | 109.5° |
| C21 | C20 | C22 | 106.8° | 109.5° |
| C21 | C20 | C23 | 109.0° | 109.5° |
| C20 | C21 | H32 | 110.9° | 109.5° |
| C20 | C21 | H33 | 110.9° | 109.4° |
| C20 | C19 | C17 | 112.3° | 109.4° |
| C19 | C20 | C22 | 112.7° | 109.5° |
| C19 | C20 | C23 | 107.7° | 109.5° |
| C20 | C19 | H31 | 108.8° | 109.5° |
| C19 | C17 | N6 | 114.6° | 120.0° |
| C19 | C17 | O15 | 122.2° | 120.0° |
| C17 | C19 | H31 | 108.8° | 109.5° |
| C17 | N6 | C15 | 121.6° | 120.0° |
| N6 | C17 | O15 | 123.2° | 120.0° |
| C17 | N6 | H23 | 119.2° | 120.0° |
| N6 | C15 | C14 | 107.5° | 109.5° |
| N6 | C15 | H17 | 109.9° | 109.5° |
| N6 | C15 | H18 | 110.0° | 109.5° |
| C15 | N6 | H23 | 119.2° | 120.0° |
| C22 | C20 | C23 | 114.2° | 109.5° |
| C20 | C22 | H34 | 109.5° | 109.5° |
| C20 | C22 | H35 | 109.4° | 109.5° |
| C20 | C22 | H36 | 109.5° | 109.5° |
| C20 | C23 | H37 | 109.5° | 109.5° |
| C20 | C23 | H38 | 109.5° | 109.5° |
| C20 | C23 | H39 | 109.5° | 109.5° |
| C15 | C14 | C11 | 110.4° | 109.5° |
| C15 | C14 | H15 | 109.3° | 109.5° |
| C15 | C14 | H16 | 109.3° | 109.5° |
| C14 | C15 | H17 | 109.9° | 109.5° |
| C14 | C15 | H18 | 109.9° | 109.4° |
| O20 | C27 | C26 | 106.2° | 109.5° |
| O20 | C27 | H43 | 110.3° | 109.5° |
| O20 | C27 | H44 | 110.3° | 109.5° |
| O4 | C9 | O6 | 118.3° | 120.0° |
| O4 | C9 | C8 | 121.6° | 119.9° |
| C12 | C6 | O11 | 108.9° | 109.5° |
| C12 | C6 | C8 | 111.0° | 109.5° |
| C12 | C6 | C4 | 110.8° | 109.4° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C6 | C12 | H13 | 109.5° | 109.5° |
| C6 | C12 | H14 | 109.5° | 109.4° |
| C14 | C11 | O9 | 125.6° | 120.0° |
| C14 | C11 | N3 | 114.7° | 120.0° |
| C11 | C14 | H15 | 109.2° | 109.5° |
| C11 | C14 | H16 | 109.2° | 109.5° |
| C27 | C26 | O19 | 109.0° | 109.9° |
| C27 | C26 | C25 | 111.2° | 109.9° |
| C27 | C26 | H42 | 111.4° | 110.0° |
| C26 | C27 | H43 | 110.3° | 109.5° |
| C26 | C27 | H44 | 110.3° | 109.5° |
| O11 | C6 | C8 | 110.9° | 109.5° |
| O11 | C6 | C4 | 110.0° | 109.5° |
| C6 | O11 | H27 | 109.5° | 114.0° |
| C16 | N5 | C10 | 98.8° | 109.5° |
| N5 | C16 | N7 | 111.0° | 109.9° |
| N5 | C16 | H19 | 124.5° | 125.1° |
| N5 | C10 | C13 | 133.9° | 134.7° |
| N5 | C10 | C2 | 111.8° | 107.1° |
| O12 | P3 | O14 | 103.4° | 109.5° |
| O12 | P3 | O18 | 112.0° | 109.5° |
| O12 | P3 | O13 | 113.3° | 109.4° |
| O6 | C9 | C8 | 119.9° | 120.0° |
| C9 | O6 | H25 | 109.5° | 117.0° |
| C9 | C8 | C6 | 112.9° | 109.5° |
| C9 | C8 | H10 | 108.6° | 109.5° |
| C9 | C8 | H11 | 108.6° | 109.5° |
| O9 | C11 | N3 | 119.6° | 120.0° |
| C11 | N3 | C7 | 123.5° | 120.0° |
| C11 | N3 | H20 | 118.2° | 120.0° |
| C8 | C6 | C4 | 105.2° | 109.4° |
| C6 | C8 | H10 | 108.6° | 109.4° |
| C6 | C8 | H11 | 108.6° | 109.5° |
| C6 | C4 | C3 | 118.2° | 109.5° |
| C6 | C4 | H4 | 107.2° | 109.5° |
| C6 | C4 | H5 | 107.2° | 109.5° |
| C16 | N7 | C18 | 121.4° | 126.3° |
| C16 | N7 | C2 | 119.0° | 107.5° |
| N7 | C16 | H19 | 124.5° | 125.0° |
| C3 | S1 | C5 | 106.1° | 103.0° |
| S1 | C3 | C4 | 112.8° | 109.5° |
| S1 | C3 | O3 | 109.1° | 109.5° |
| S1 | C3 | H3 | 106.1° | 109.5° |
| S1 | C5 | C7 | 109.8° | 109.5° |
| S1 | C5 | H6 | 109.4° | 109.5° |
| S1 | C5 | H7 | 109.4° | 109.5° |
| O19 | C26 | C25 | 101.6° | 107.3° |
| C26 | O19 | C18 | 106.6° | 107.0° |
| O19 | C26 | H42 | 111.7° | 109.8° |
| C26 | C25 | O18 | 103.7° | 110.5° |
| C26 | C25 | C24 | 104.7° | 104.2° |
| C26 | C25 | H41 | 112.9° | 110.6° |
| C25 | C26 | H42 | 111.5° | 109.9° |
| C4 | C3 | O3 | 108.6° | 109.5° |
| C4 | C3 | H3 | 109.3° | 109.5° |
| C3 | C4 | H4 | 107.2° | 109.4° |
| C3 | C4 | H5 | 107.2° | 109.4° |
| O3 | C3 | H3 | 111.1° | 109.4° |
| C3 | O3 | H24 | 109.5° | 114.0° |
| N3 | C7 | C5 | 106.9° | 109.5° |
| N3 | C7 | H8 | 110.1° | 109.5° |
| N3 | C7 | H9 | 110.1° | 109.5° |
| C7 | N3 | H20 | 118.2° | 120.0° |
| O14 | P3 | O18 | 114.1° | 109.5° |
| O14 | P3 | O13 | 107.7° | 109.5° |
| P3 | O14 | H29 | 109.5° | 114.0° |
| N4 | C13 | C10 | 121.8° | 120.7° |
| N4 | C13 | N1 | 118.5° | 120.8° |
| C13 | N4 | H21 | 109.5° | 120.0° |
| C13 | N4 | H22 | 109.5° | 120.0° |
| O19 | C18 | N7 | 108.0° | 110.6° |
| O19 | C18 | C24 | 106.3° | 103.5° |
| O19 | C18 | H30 | 108.8° | 110.7° |
| O18 | C25 | C24 | 107.5° | 110.5° |
| C25 | O18 | P3 | 118.0° | 123.0° |
| O18 | C25 | H41 | 113.9° | 110.4° |
| C25 | C24 | C18 | 101.6° | 102.1° |
| C25 | C24 | O17 | 108.2° | 110.9° |
| C25 | C24 | H40 | 112.8° | 110.9° |
| C24 | C25 | H41 | 113.2° | 110.5° |
| O18 | P3 | O13 | 106.4° | 109.5° |
| P3 | O13 | H28 | 109.5° | 114.0° |
| C13 | C10 | C2 | 114.2° | 118.2° |
| C10 | C13 | N1 | 119.6° | 118.5° |
| C10 | C2 | N7 | 99.3° | 106.0° |
| C10 | C2 | N2 | 127.4° | 119.0° |
| C18 | N7 | C2 | 119.5° | 126.2° |
| N7 | C18 | C24 | 113.9° | 110.6° |
| N7 | C18 | H30 | 110.1° | 110.6° |
| N7 | C2 | N2 | 133.2° | 135.0° |
| C13 | N1 | C1 | 122.5° | 121.2° |
| C7 | C5 | H6 | 109.4° | 109.4° |
| C7 | C5 | H7 | 109.4° | 109.5° |
| C5 | C7 | H8 | 110.1° | 109.5° |
| C5 | C7 | H9 | 110.1° | 109.5° |
| C18 | C24 | O17 | 107.6° | 110.9° |
| C24 | C18 | H30 | 109.5° | 110.6° |
| C18 | C24 | H40 | 113.0° | 110.9° |
| C2 | N2 | C1 | 112.0° | 120.6° |
| O17 | C24 | H40 | 112.9° | 110.8° |
| C24 | O17 | H46 | 109.5° | 114.0° |
| N1 | C1 | N2 | 124.0° | 122.5° |
| N1 | C1 | H1 | 118.0° | 118.8° |
| N2 | C1 | H1 | 118.0° | 118.8° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H21 | N4 | H22 | 109.4° | 120.0° |
| H32 | C21 | H33 | 109.5° | 109.4° |
| H34 | C22 | H35 | 109.5° | 109.5° |
| H34 | C22 | H36 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.4° |
| H37 | C23 | H39 | 109.5° | 109.4° |
| H38 | C23 | H39 | 109.4° | 109.5° |
| H43 | C27 | H44 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | P2 | O7 | O5 | 126.6° | 120.1° |
| O8 | P2 | O7 | O10 | 120.6° | 120.0° |
| O8 | P2 | O5 | O10 | 123.1° | 120.0° |
| O8 | P2 | O5 | P1 | 48.7° | 45.0° |
| O8 | P2 | O10 | C21 | 35.9° | 55.1° |
| O8 | P2 | O7 | H26 | 0.0° | 180.0° |
| O7 | P2 | O5 | O10 | 116.8° | 120.0° |
| O7 | P2 | O5 | P1 | 168.7° | 75.1° |
| O7 | P2 | O10 | C21 | 81.4° | 65.0° |
| P2 | O5 | P1 | O1 | 143.8° | 45.1° |
| P2 | O5 | P1 | O2 | 25.5° | 75.0° |
| P2 | O5 | P1 | O20 | 99.3° | 165.0° |
| O5 | P2 | O10 | C21 | 162.5° | 175.1° |
| O5 | P2 | O7 | H26 | 126.6° | 60.0° |
| O10 | P2 | O5 | P1 | 74.5° | 165.0° |
| P2 | O10 | C21 | C20 | 139.7° | 180.0° |
| O10 | P2 | O7 | H26 | 120.6° | 60.0° |
| P2 | O10 | C21 | H32 | 20.7° | 59.9° |
| P2 | O10 | C21 | H33 | 101.2° | 60.0° |
| O16 | C19 | C20 | C21 | 57.8° | 54.1° |
| O16 | C19 | C20 | C17 | 118.9° | 120.0° |
| O16 | C19 | C20 | H31 | 120.5° | 120.0° |
| O16 | C19 | C17 | H31 | 119.2° | 120.0° |
| O16 | C19 | C17 | N6 | 17.4° | 11.7° |
| O16 | C19 | C20 | C22 | 58.7° | 174.0° |
| O16 | C19 | C20 | C23 | 174.4° | 66.0° |
| O16 | C19 | C17 | O15 | 164.7° | 168.2° |
| O5 | P1 | O1 | O2 | 120.7° | 120.0° |
| O5 | P1 | O1 | O20 | 117.7° | 120.0° |
| O5 | P1 | O2 | O20 | 124.4° | 120.0° |
| O5 | P1 | O20 | C27 | 54.3° | 175.0° |
| O5 | P1 | O2 | H2 | 115.2° | 60.0° |
| O1 | P1 | O2 | O20 | 120.4° | 120.0° |
| O1 | P1 | O20 | C27 | 59.3° | 55.0° |
| O1 | P1 | O2 | H2 | 0.0° | 180.0° |
| O2 | P1 | O20 | C27 | 179.9° | 65.0° |
| P1 | O20 | C27 | C26 | 174.1° | 180.0° |
| O20 | P1 | O2 | H2 | 120.4° | 60.0° |
| P1 | O20 | C27 | H43 | 66.4° | 60.0° |
| P1 | O20 | C27 | H44 | 54.6° | 60.0° |
| O10 | C21 | C20 | H32 | 119.1° | 120.1° |
| O10 | C21 | C20 | H33 | 119.1° | 120.0° |
| O10 | C21 | C20 | C19 | 76.5° | 180.0° |
| O10 | C21 | C20 | C22 | 163.0° | 60.0° |
| O10 | C21 | C20 | C23 | 39.2° | 60.0° |
| O10 | C21 | H32 | H33 | 122.7° | 120.0° |
| C21 | C20 | C19 | C22 | 116.5° | 120.0° |
| C21 | C20 | C19 | C23 | 116.6° | 120.0° |
| C21 | C20 | C19 | C17 | 176.8° | 174.1° |
| C21 | C20 | C22 | C23 | 120.5° | 120.0° |
| C21 | C20 | C19 | H31 | 62.7° | 66.0° |
| C20 | C21 | H32 | H33 | 122.7° | 119.9° |
| C21 | C20 | C22 | H34 | 180.0° | 175.6° |
| C21 | C20 | C22 | H35 | 60.0° | 55.6° |
| C21 | C20 | C22 | H36 | 60.0° | 64.4° |
| C21 | C20 | C23 | H37 | 180.0° | 60.0° |
| C21 | C20 | C23 | H38 | 60.0° | 60.0° |
| C21 | C20 | C23 | H39 | 60.0° | 180.0° |
| C20 | C19 | C17 | H31 | 120.5° | 120.0° |
| C20 | C19 | C17 | N6 | 102.9° | 108.3° |
| C19 | C20 | C22 | C23 | 123.4° | 120.0° |
| C20 | C19 | C17 | O15 | 74.9° | 71.8° |
| C19 | C20 | C21 | H32 | 42.6° | 60.0° |
| C19 | C20 | C21 | H33 | 164.4° | 60.0° |
| C19 | C20 | C22 | H34 | 63.9° | 64.4° |
| C19 | C20 | C22 | H35 | 56.1° | 175.6° |
| C19 | C20 | C22 | H36 | 176.1° | 55.6° |
| C19 | C20 | C23 | H37 | 65.3° | 60.0° |
| C19 | C20 | C23 | H38 | 174.6° | 180.0° |
| C19 | C20 | C23 | H39 | 54.7° | 60.0° |
| C20 | C19 | O16 | H45 | 180.0° | 60.0° |
| C19 | C17 | N6 | O15 | 177.8° | 179.9° |
| C19 | C17 | N6 | C15 | 178.2° | 174.9° |
| C17 | C19 | C20 | C22 | 60.2° | 66.0° |
| C17 | C19 | C20 | C23 | 66.6° | 54.0° |
| C19 | C17 | N6 | H23 | 1.7° | 5.0° |
| C17 | C19 | O16 | H45 | 57.9° | 59.9° |
| C17 | N6 | C15 | H23 | 180.0° | 179.9° |
| C17 | N6 | C15 | C14 | 106.1° | 180.0° |
| C17 | N6 | C15 | H17 | 13.6° | 60.1° |
| C17 | N6 | C15 | H18 | 134.2° | 60.0° |
| N6 | C17 | C19 | H31 | 136.6° | 131.7° |
| C15 | N6 | C17 | O15 | 0.4° | 5.2° |
| N6 | C15 | C14 | H17 | 119.7° | 120.0° |
| N6 | C15 | C14 | H18 | 119.7° | 120.0° |
| N6 | C15 | C14 | C11 | 170.1° | 180.0° |
| N6 | C15 | C14 | H15 | 69.7° | 60.0° |
| N6 | C15 | C14 | H16 | 50.0° | 60.0° |
| N6 | C15 | H17 | H18 | 120.9° | 120.0° |
| C22 | C20 | C19 | H31 | 179.2° | 54.0° |
| C22 | C20 | C21 | H32 | 77.9° | 60.0° |
| C22 | C20 | C21 | H33 | 44.0° | 180.0° |
| C20 | C22 | H34 | H35 | 120.0° | 120.0° |
| C20 | C22 | H34 | H36 | 120.0° | 120.0° |
| C20 | C22 | H35 | H36 | 120.0° | 120.0° |
| C22 | C20 | C23 | H37 | 60.7° | 180.0° |
| C22 | C20 | C23 | H38 | 59.3° | 60.0° |
| C22 | C20 | C23 | H39 | 179.3° | 60.0° |
| C23 | C20 | C19 | H31 | 53.9° | 174.0° |
| C23 | C20 | C21 | H32 | 158.3° | 180.0° |
| C23 | C20 | C21 | H33 | 79.8° | 60.0° |
| C23 | C20 | C22 | H34 | 59.5° | 55.6° |
| C23 | C20 | C22 | H35 | 179.5° | 64.4° |
| C23 | C20 | C22 | H36 | 60.5° | 175.6° |
| C20 | C23 | H37 | H38 | 120.0° | 120.0° |
| C20 | C23 | H37 | H39 | 120.0° | 120.0° |
| C20 | C23 | H38 | H39 | 120.0° | 120.1° |
| O15 | C17 | N6 | H23 | 179.6° | 174.9° |
| O15 | C17 | C19 | H31 | 45.6° | 48.2° |
| C15 | C14 | C11 | H15 | 120.2° | 120.0° |
| C15 | C14 | C11 | H16 | 120.2° | 120.0° |
| C15 | C14 | C11 | O9 | 10.5° | 0.0° |
| C15 | C14 | C11 | N3 | 172.5° | 180.0° |
| C15 | C14 | H15 | H16 | 119.6° | 120.0° |
| C14 | C15 | H17 | H18 | 120.9° | 120.0° |
| C14 | C15 | N6 | H23 | 73.8° | 0.0° |
| O20 | C27 | C26 | H43 | 119.5° | 120.0° |
| O20 | C27 | C26 | H44 | 119.5° | 120.0° |
| O20 | C27 | C26 | O19 | 69.1° | 66.4° |
| O20 | C27 | C26 | C25 | 42.1° | 175.7° |
| O20 | C27 | C26 | H42 | 167.1° | 54.6° |
| O20 | C27 | H43 | H44 | 121.5° | 120.0° |
| O4 | C9 | O6 | C8 | 175.4° | 180.0° |
| O4 | C9 | C8 | C6 | 27.6° | 0.1° |
| O4 | C9 | C8 | H10 | 148.1° | 120.0° |
| O4 | C9 | C8 | H11 | 93.0° | 120.0° |
| O4 | C9 | O6 | H25 | 0.0° | 0.0° |
| C12 | C6 | O11 | C8 | 122.4° | 120.0° |
| C12 | C6 | O11 | C4 | 121.6° | 120.0° |
| C12 | C6 | C8 | C9 | 66.2° | 60.1° |
| C12 | C6 | C8 | C4 | 120.0° | 119.9° |
| C12 | C6 | C4 | C3 | 67.5° | 55.0° |
| C12 | C6 | C4 | H4 | 53.7° | 175.0° |
| C12 | C6 | C4 | H5 | 171.3° | 64.9° |
| C12 | C6 | C8 | H10 | 54.3° | 179.9° |
| C12 | C6 | C8 | H11 | 173.3° | 60.0° |
| C6 | C12 | H12 | H13 | 120.0° | 120.1° |
| C6 | C12 | H12 | H14 | 120.0° | 119.9° |
| C6 | C12 | H13 | H14 | 120.0° | 119.9° |
| C12 | C6 | O11 | H27 | 83.1° | 180.0° |
| C14 | C11 | O9 | N3 | 176.8° | 179.9° |
| C14 | C11 | N3 | C7 | 179.0° | 180.0° |
| C11 | C14 | H15 | H16 | 119.6° | 120.0° |
| C11 | C14 | C15 | H17 | 50.4° | 60.0° |
| C11 | C14 | C15 | H18 | 70.2° | 60.0° |
| C14 | C11 | N3 | H20 | 1.1° | 0.0° |
| C27 | C26 | O19 | C25 | 117.5° | 119.5° |
| C27 | C26 | O19 | H42 | 123.6° | 121.1° |
| C27 | C26 | C25 | H42 | 124.9° | 121.2° |
| C27 | C26 | O19 | C18 | 139.5° | 145.9° |
| C27 | C26 | C25 | O18 | 90.7° | 119.9° |
| C27 | C26 | C25 | C24 | 156.7° | 121.5° |
| C27 | C26 | C25 | H41 | 33.2° | 2.8° |
| C26 | C27 | H43 | H44 | 121.5° | 120.0° |
| O11 | C6 | C8 | C9 | 54.9° | 60.0° |
| O11 | C6 | C8 | C4 | 118.9° | 120.0° |
| O11 | C6 | C4 | C3 | 52.9° | 65.0° |
| O11 | C6 | C4 | H4 | 174.2° | 54.9° |
| O11 | C6 | C4 | H5 | 68.3° | 175.0° |
| O11 | C6 | C8 | H10 | 175.4° | 60.0° |
| O11 | C6 | C8 | H11 | 65.6° | 179.9° |
| O11 | C6 | C12 | H12 | 180.0° | 180.0° |
| O11 | C6 | C12 | H13 | 60.0° | 59.9° |
| O11 | C6 | C12 | H14 | 60.0° | 60.0° |
| N5 | C16 | N7 | H19 | 180.0° | 179.9° |
| C16 | N5 | C10 | C13 | 178.1° | 180.0° |
| C16 | N5 | C10 | C2 | 1.4° | 0.2° |
| N5 | C16 | N7 | C18 | 177.2° | 180.0° |
| N5 | C16 | N7 | C2 | 2.1° | 0.5° |
| C10 | N5 | C16 | N7 | 0.2° | 0.4° |
| N5 | C10 | C13 | N4 | 2.2° | 0.3° |
| N5 | C10 | C13 | C2 | 176.6° | 179.7° |
| N5 | C10 | C2 | N7 | 2.4° | 0.1° |
| N5 | C10 | C13 | N1 | 179.8° | 180.0° |
| N5 | C10 | C2 | N2 | 179.9° | 179.9° |
| C10 | N5 | C16 | H19 | 179.8° | 179.5° |
| O12 | P3 | O14 | O18 | 121.9° | 120.0° |
| O12 | P3 | O14 | O13 | 120.2° | 120.0° |
| O12 | P3 | O18 | C25 | 99.3° | 55.0° |
| O12 | P3 | O18 | O13 | 124.3° | 119.9° |
| O12 | P3 | O13 | H28 | 0.0° | 180.0° |
| O12 | P3 | O14 | H29 | 0.0° | 59.9° |
| O6 | C9 | C8 | C6 | 147.6° | 180.0° |
| O6 | C9 | C8 | H10 | 27.1° | 60.0° |
| O6 | C9 | C8 | H11 | 91.8° | 60.0° |
| C9 | C8 | C6 | H10 | 120.5° | 120.0° |
| C9 | C8 | C6 | H11 | 120.5° | 120.1° |
| C9 | C8 | C6 | C4 | 173.8° | 180.0° |
| C9 | C8 | H10 | H11 | 118.4° | 120.1° |
| C8 | C9 | O6 | H25 | 175.4° | 180.0° |
| O9 | C11 | N3 | C7 | 3.9° | 0.1° |
| O9 | C11 | C14 | H15 | 130.7° | 120.1° |
| O9 | C11 | C14 | H16 | 109.7° | 120.0° |
| O9 | C11 | N3 | H20 | 176.1° | 179.9° |
| C11 | N3 | C7 | H20 | 180.0° | 180.0° |
| C11 | N3 | C7 | C5 | 152.7° | 180.0° |
| C11 | N3 | C7 | H8 | 87.7° | 60.0° |
| C11 | N3 | C7 | H9 | 33.1° | 59.9° |
| N3 | C11 | C14 | H15 | 52.4° | 60.0° |
| N3 | C11 | C14 | H16 | 67.3° | 59.9° |
| C8 | C6 | C4 | C3 | 172.4° | 175.0° |
| C8 | C6 | C4 | H4 | 66.4° | 65.1° |
| C8 | C6 | C4 | H5 | 51.2° | 55.0° |
| C6 | C8 | H10 | H11 | 118.4° | 120.0° |
| C8 | C6 | C12 | H12 | 57.6° | 59.9° |
| C8 | C6 | C12 | H13 | 177.7° | 180.0° |
| C8 | C6 | C12 | H14 | 62.3° | 60.0° |
| C8 | C6 | O11 | H27 | 39.3° | 60.0° |
| C6 | C4 | C3 | S1 | 85.9° | 175.0° |
| C6 | C4 | C3 | H4 | 121.2° | 120.0° |
| C6 | C4 | C3 | H5 | 121.2° | 120.0° |
| C6 | C4 | C3 | O3 | 153.1° | 65.0° |
| C6 | C4 | C3 | H3 | 31.8° | 55.0° |
| C6 | C4 | H4 | H5 | 116.0° | 120.1° |
| C4 | C6 | C8 | H10 | 65.7° | 60.0° |
| C4 | C6 | C8 | H11 | 53.3° | 59.9° |
| C4 | C6 | C12 | H12 | 58.9° | 60.0° |
| C4 | C6 | C12 | H13 | 61.1° | 60.1° |
| C4 | C6 | C12 | H14 | 178.9° | 180.0° |
| C4 | C6 | O11 | H27 | 155.3° | 60.0° |
| C16 | N7 | C18 | O19 | 10.1° | 19.0° |
| C16 | N7 | C2 | C10 | 2.7° | 0.3° |
| C16 | N7 | C18 | C2 | 175.1° | 179.5° |
| C16 | N7 | C18 | C24 | 107.7° | 95.0° |
| C16 | N7 | C2 | N2 | 180.0° | 179.7° |
| C16 | N7 | C18 | H30 | 128.8° | 142.1° |
| S1 | C3 | C4 | O3 | 121.0° | 120.0° |
| S1 | C3 | C4 | H3 | 117.7° | 120.0° |
| S1 | C3 | O3 | H3 | 116.6° | 120.0° |
| C3 | S1 | C5 | C7 | 103.9° | 180.0° |
| S1 | C3 | C4 | H4 | 35.3° | 65.0° |
| S1 | C3 | C4 | H5 | 152.9° | 55.0° |
| C3 | S1 | C5 | H6 | 16.2° | 60.0° |
| C3 | S1 | C5 | H7 | 136.0° | 60.0° |
| S1 | C3 | O3 | H24 | 180.0° | 60.0° |
| C5 | S1 | C3 | C4 | 70.6° | 170.0° |
| C5 | S1 | C3 | O3 | 50.2° | 70.0° |
| S1 | C5 | C7 | N3 | 79.2° | 180.0° |
| S1 | C5 | C7 | H6 | 120.0° | 120.0° |
| S1 | C5 | C7 | H7 | 120.1° | 120.0° |
| C5 | S1 | C3 | H3 | 169.9° | 50.0° |
| S1 | C5 | H6 | H7 | 119.8° | 120.0° |
| S1 | C5 | C7 | H8 | 161.2° | 60.0° |
| S1 | C5 | C7 | H9 | 40.4° | 60.0° |
| O19 | C26 | C25 | H42 | 119.2° | 119.4° |
| O19 | C26 | C25 | O18 | 153.4° | 120.7° |
| O19 | C26 | C25 | C24 | 40.8° | 2.0° |
| C26 | O19 | C18 | N7 | 118.6° | 158.5° |
| C26 | O19 | C18 | C24 | 4.0° | 40.0° |
| C26 | O19 | C18 | H30 | 121.8° | 78.5° |
| O19 | C26 | C25 | H41 | 82.8° | 116.7° |
| O19 | C26 | C27 | H43 | 171.4° | 173.5° |
| O19 | C26 | C27 | H44 | 50.4° | 53.6° |
| C25 | C26 | O19 | C18 | 22.0° | 26.5° |
| C26 | C25 | O18 | C24 | 110.6° | 114.7° |
| C26 | C25 | O18 | H41 | 123.1° | 122.7° |
| C26 | C25 | C24 | H41 | 123.4° | 118.8° |
| C26 | C25 | O18 | P3 | 141.0° | 123.8° |
| C26 | C25 | C24 | C18 | 43.5° | 20.9° |
| C26 | C25 | C24 | O17 | 69.7° | 139.1° |
| C26 | C25 | C24 | H40 | 164.7° | 97.3° |
| C25 | C26 | C27 | H43 | 77.4° | 55.7° |
| C25 | C26 | C27 | H44 | 161.6° | 64.3° |
| C4 | C3 | O3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | H5 | 116.1° | 120.0° |
| C4 | C3 | O3 | H24 | 56.8° | 60.1° |
| O3 | C3 | C4 | H4 | 85.7° | 55.0° |
| O3 | C3 | C4 | H5 | 31.9° | 175.0° |
| N3 | C7 | C5 | H8 | 119.6° | 120.0° |
| N3 | C7 | C5 | H9 | 119.6° | 120.0° |
| N3 | C7 | C5 | H6 | 160.8° | 60.0° |
| N3 | C7 | C5 | H7 | 40.9° | 60.0° |
| N3 | C7 | H8 | H9 | 121.2° | 120.0° |
| O14 | P3 | O18 | C25 | 17.8° | 175.0° |
| O14 | P3 | O18 | O13 | 118.7° | 120.0° |
| O14 | P3 | O13 | H28 | 113.7° | 59.9° |
| N4 | C13 | C10 | N1 | 178.0° | 179.7° |
| N4 | C13 | C10 | C2 | 178.8° | 180.0° |
| N4 | C13 | N1 | C1 | 178.1° | 179.7° |
| C13 | N4 | H21 | H22 | 120.0° | 180.0° |
| O19 | C18 | C24 | C25 | 28.6° | 37.0° |
| O19 | C18 | N7 | C24 | 117.8° | 114.1° |
| O19 | C18 | N7 | H30 | 118.7° | 123.0° |
| O19 | C18 | N7 | C2 | 165.1° | 161.5° |
| O19 | C18 | C24 | H30 | 117.4° | 118.6° |
| O19 | C18 | C24 | O17 | 85.0° | 155.2° |
| O19 | C18 | C24 | H40 | 149.6° | 81.3° |
| C18 | O19 | C26 | H42 | 97.0° | 92.9° |
| O18 | C25 | C24 | H41 | 126.8° | 122.5° |
| C25 | O18 | P3 | O13 | 136.4° | 65.0° |
| O18 | C25 | C24 | C18 | 153.3° | 97.8° |
| O18 | C25 | C24 | O17 | 40.2° | 20.4° |
| O18 | C25 | C24 | H40 | 85.4° | 144.0° |
| O18 | C25 | C26 | H42 | 34.2° | 1.3° |
| C24 | C25 | O18 | P3 | 108.4° | 121.5° |
| C25 | C24 | C18 | N7 | 90.3° | 155.5° |
| C25 | C24 | C18 | O17 | 113.5° | 118.2° |
| C25 | C24 | C18 | H40 | 121.1° | 118.2° |
| C25 | C24 | O17 | H40 | 125.5° | 123.7° |
| C25 | C24 | C18 | H30 | 145.9° | 81.6° |
| C24 | C25 | C26 | H42 | 78.4° | 117.3° |
| C25 | C24 | O17 | H46 | 180.0° | 174.2° |
| O18 | P3 | O13 | H28 | 123.5° | 60.1° |
| O18 | P3 | O14 | H29 | 121.9° | 180.0° |
| P3 | O18 | C25 | H41 | 17.9° | 1.0° |
| O13 | P3 | O14 | H29 | 120.2° | 60.0° |
| C13 | C10 | C2 | N7 | 179.8° | 179.7° |
| C13 | C10 | C2 | N2 | 2.7° | 0.3° |
| C10 | C13 | N1 | C1 | 3.9° | 0.0° |
| C10 | C13 | N4 | H21 | 178.0° | 0.0° |
| C10 | C13 | N4 | H22 | 62.0° | 180.0° |
| C10 | C2 | N7 | C18 | 178.0° | 179.9° |
| C10 | C2 | N7 | N2 | 177.3° | 180.0° |
| C2 | C10 | C13 | N1 | 3.2° | 0.3° |
| C10 | C2 | N2 | C1 | 2.3° | 0.0° |
| N7 | C18 | C24 | H30 | 123.8° | 122.9° |
| C18 | N7 | C2 | N2 | 4.7° | 0.1° |
| N7 | C18 | C24 | O17 | 156.2° | 86.3° |
| C18 | N7 | C16 | H19 | 2.8° | 0.1° |
| N7 | C18 | C24 | H40 | 30.8° | 37.2° |
| C2 | N7 | C18 | C24 | 77.1° | 84.5° |
| N7 | C2 | N2 | C1 | 178.9° | 180.0° |
| C2 | N7 | C16 | H19 | 177.9° | 179.5° |
| C2 | N7 | C18 | H30 | 46.4° | 38.4° |
| C13 | N1 | C1 | N2 | 3.6° | 0.3° |
| C13 | N1 | C1 | H1 | 176.4° | 180.0° |
| N1 | C13 | N4 | H21 | 0.0° | 179.7° |
| N1 | C13 | N4 | H22 | 120.0° | 0.3° |
| C7 | C5 | H6 | H7 | 119.9° | 120.0° |
| C5 | C7 | H8 | H9 | 121.2° | 120.0° |
| C5 | C7 | N3 | H20 | 27.3° | 0.0° |
| C18 | C24 | O17 | H40 | 125.4° | 123.6° |
| C18 | C24 | C25 | H41 | 79.9° | 139.7° |
| C18 | C24 | O17 | H46 | 71.0° | 61.5° |
| C2 | N2 | C1 | N1 | 2.6° | 0.3° |
| C2 | N2 | C1 | H1 | 177.4° | 180.0° |
| O17 | C24 | C18 | H30 | 32.4° | 36.6° |
| O17 | C24 | C25 | H41 | 167.0° | 102.1° |
| N1 | C1 | N2 | H1 | 180.0° | 179.7° |
| H3 | C3 | C4 | H4 | 153.0° | 175.0° |
| H3 | C3 | C4 | H5 | 89.4° | 65.0° |
| H3 | C3 | O3 | H24 | 63.4° | 180.0° |
| H6 | C5 | C7 | H8 | 41.2° | 60.0° |
| H6 | C5 | C7 | H9 | 79.7° | 180.0° |
| H7 | C5 | C7 | H8 | 78.7° | 180.0° |
| H7 | C5 | C7 | H9 | 160.4° | 60.1° |
| H8 | C7 | N3 | H20 | 92.3° | 120.0° |
| H9 | C7 | N3 | H20 | 146.9° | 120.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H15 | C14 | C15 | H17 | 170.6° | 180.0° |
| H15 | C14 | C15 | H18 | 49.9° | 60.0° |
| H16 | C14 | C15 | H17 | 69.7° | 60.0° |
| H16 | C14 | C15 | H18 | 169.7° | 180.0° |
| H17 | C15 | N6 | H23 | 166.5° | 120.0° |
| H18 | C15 | N6 | H23 | 45.8° | 119.9° |
| H30 | C18 | C24 | H40 | 93.0° | 160.1° |
| H31 | C19 | O16 | H45 | 60.4° | 179.9° |
| H34 | C22 | H35 | H36 | 120.0° | 120.0° |
| H37 | C23 | H38 | H39 | 120.0° | 119.9° |
| H40 | C24 | C25 | H41 | 41.3° | 21.5° |
| H40 | C24 | O17 | H46 | 54.5° | 62.1° |
| H41 | C25 | C26 | H42 | 158.1° | 123.9° |
| H42 | C26 | C27 | H43 | 47.6° | 65.4° |
| H42 | C26 | C27 | H44 | 73.4° | 174.6° |
