NJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C21 | sing | 1.38Å | 1.44Å | |
| N6 | C21 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C20 | C23 | doub | 1.40Å | 1.37Å | Aromatic |
| N4 | C19 | doub | 1.30Å | 1.32Å | Aromatic |
| N7 | C23 | sing | 1.33Å | 1.35Å | Aromatic |
| C23 | N3 | sing | 1.37Å | 1.33Å | Aromatic |
| C19 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C18 | sing | 1.46Å | 1.44Å | |
| O12 | C18 | sing | 1.44Å | 1.32Å | |
| O12 | C17 | sing | 1.44Å | 1.64Å | |
| C18 | C24 | sing | 1.54Å | 1.57Å | |
| O11 | C16 | sing | 1.43Å | 1.42Å | |
| O11 | P2 | sing | 1.61Å | 1.61Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C17 | C25 | sing | 1.54Å | 1.35Å | |
| O7 | P1 | doub | 1.48Å | 1.53Å | |
| O8 | P2 | sing | 1.61Å | 1.65Å | |
| O8 | P1 | sing | 1.61Å | 1.64Å | |
| O9 | P2 | doub | 1.48Å | 1.52Å | |
| C24 | C25 | sing | 1.55Å | 1.56Å | |
| C24 | O13 | sing | 1.43Å | 1.32Å | |
| P2 | O10 | sing | 1.61Å | 1.49Å | |
| C25 | O14 | sing | 1.43Å | 1.48Å | |
| P1 | O6 | sing | 1.61Å | 1.51Å | |
| P1 | O5 | sing | 1.61Å | 1.61Å | |
| O14 | P3 | sing | 1.61Å | 1.66Å | |
| C15 | O5 | sing | 1.43Å | 1.42Å | |
| C15 | C12 | sing | 1.53Å | 1.51Å | |
| O3 | C10 | doub | 1.21Å | 1.20Å | |
| O2 | C7 | sing | 1.43Å | 1.37Å | |
| P3 | O16 | doub | 1.48Å | 1.50Å | |
| P3 | O15 | sing | 1.61Å | 1.50Å | |
| P3 | O17 | sing | 1.61Å | 1.51Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | N2 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C10 | N2 | sing | 1.35Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | N1 | sing | 1.47Å | 1.42Å | |
| C6 | N1 | sing | 1.47Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C11 | O4 | sing | 1.43Å | 1.38Å | |
| S1 | C5 | sing | 1.81Å | 1.80Å | |
| S1 | C4 | sing | 1.76Å | 1.80Å | |
| C3 | C4 | sing | 1.48Å | 1.51Å | |
| C3 | C2 | doub | 1.34Å | 1.32Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | C26 | sing | 1.48Å | 1.54Å | |
| C26 | O19 | doub | 1.21Å | 1.28Å | |
| C26 | O18 | sing | 1.35Å | 1.24Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| O10 | H29 | sing | 0.97Å | 0.95Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| O13 | H39 | sing | 0.97Å | 0.95Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| O15 | H41 | sing | 0.97Å | 0.95Å | |
| O17 | H42 | sing | 0.97Å | 0.95Å | |
| O18 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C21 | N6 | 121.1° | 120.8° |
| N5 | C21 | C20 | 118.3° | 120.8° |
| C21 | N5 | H35 | 109.5° | 120.0° |
| C21 | N5 | H36 | 109.5° | 120.0° |
| C21 | N6 | C22 | 120.4° | 121.2° |
| N6 | C21 | C20 | 120.6° | 118.5° |
| N6 | C22 | N7 | 121.4° | 122.4° |
| N6 | C22 | H37 | 119.3° | 118.8° |
| C21 | C20 | N4 | 135.9° | 134.7° |
| C21 | C20 | C23 | 116.2° | 118.2° |
| C22 | N7 | C23 | 119.8° | 120.6° |
| N7 | C22 | H37 | 119.3° | 118.8° |
| N4 | C20 | C23 | 107.9° | 107.1° |
| C20 | N4 | C19 | 108.7° | 109.5° |
| C20 | C23 | N7 | 121.6° | 119.1° |
| C20 | C23 | N3 | 106.1° | 106.0° |
| N4 | C19 | N3 | 107.6° | 110.0° |
| N4 | C19 | H34 | 126.2° | 125.1° |
| N7 | C23 | N3 | 132.3° | 134.9° |
| C23 | N3 | C19 | 109.7° | 107.4° |
| C23 | N3 | C18 | 122.2° | 126.3° |
| C19 | N3 | C18 | 128.0° | 126.3° |
| N3 | C19 | H34 | 126.2° | 125.0° |
| N3 | C18 | O12 | 108.5° | 110.4° |
| N3 | C18 | C24 | 110.3° | 110.4° |
| N3 | C18 | H33 | 110.4° | 110.4° |
| C18 | O12 | C17 | 109.4° | 105.3° |
| O12 | C18 | C24 | 106.4° | 104.8° |
| O12 | C18 | H33 | 112.4° | 110.3° |
| O12 | C17 | C16 | 109.6° | 110.4° |
| O12 | C17 | C25 | 102.8° | 104.7° |
| O12 | C17 | H32 | 107.5° | 110.4° |
| C18 | C24 | C25 | 99.6° | 104.1° |
| C18 | C24 | O13 | 105.4° | 110.5° |
| C24 | C18 | H33 | 108.8° | 110.4° |
| C18 | C24 | H38 | 110.7° | 110.5° |
| C16 | O11 | P2 | 118.7° | 123.0° |
| O11 | C16 | C17 | 108.5° | 109.5° |
| O11 | C16 | H30 | 109.7° | 109.5° |
| O11 | C16 | H31 | 109.7° | 109.5° |
| O11 | P2 | O8 | 105.5° | 109.5° |
| O11 | P2 | O9 | 111.0° | 109.5° |
| O11 | P2 | O10 | 108.6° | 109.5° |
| C16 | C17 | C25 | 115.8° | 110.4° |
| C17 | C16 | H30 | 109.7° | 109.5° |
| C17 | C16 | H31 | 109.7° | 109.5° |
| C16 | C17 | H32 | 109.3° | 110.4° |
| C17 | C25 | C24 | 107.1° | 104.1° |
| C17 | C25 | O14 | 106.6° | 110.5° |
| C25 | C17 | H32 | 111.4° | 110.4° |
| C17 | C25 | H40 | 114.1° | 110.5° |
| O7 | P1 | O8 | 100.3° | 109.5° |
| O7 | P1 | O6 | 103.2° | 109.5° |
| O7 | P1 | O5 | 115.6° | 109.5° |
| P2 | O8 | P1 | 125.5° | 134.0° |
| O8 | P2 | O9 | 106.6° | 109.4° |
| O8 | P2 | O10 | 112.4° | 109.5° |
| O8 | P1 | O6 | 111.1° | 109.5° |
| O8 | P1 | O5 | 108.1° | 109.4° |
| O9 | P2 | O10 | 112.6° | 109.5° |
| C25 | C24 | O13 | 114.3° | 110.5° |
| C24 | C25 | O14 | 106.3° | 110.5° |
| C25 | C24 | H38 | 110.8° | 110.5° |
| C24 | C25 | H40 | 110.6° | 110.5° |
| O13 | C24 | H38 | 114.7° | 110.6° |
| C24 | O13 | H39 | 109.5° | 114.0° |
| P2 | O10 | H29 | 109.5° | 114.0° |
| C25 | O14 | P3 | 121.8° | 123.0° |
| O14 | C25 | H40 | 111.7° | 110.5° |
| O6 | P1 | O5 | 117.2° | 109.5° |
| P1 | O6 | H11 | 109.5° | 114.0° |
| P1 | O5 | C15 | 116.2° | 123.0° |
| O14 | P3 | O16 | 107.2° | 109.4° |
| O14 | P3 | O15 | 109.3° | 109.5° |
| O14 | P3 | O17 | 112.3° | 109.5° |
| O5 | C15 | C12 | 104.9° | 109.5° |
| O5 | C15 | H27 | 110.6° | 109.5° |
| O5 | C15 | H28 | 110.6° | 109.5° |
| C15 | C12 | C14 | 112.3° | 109.5° |
| C15 | C12 | C13 | 109.6° | 109.4° |
| C15 | C12 | C11 | 105.2° | 109.5° |
| C12 | C15 | H27 | 110.6° | 109.5° |
| C12 | C15 | H28 | 110.6° | 109.4° |
| O3 | C10 | N2 | 120.0° | 120.0° |
| O3 | C10 | C11 | 123.6° | 120.0° |
| O2 | C7 | C8 | 108.8° | 109.5° |
| O2 | C7 | N1 | 113.6° | 109.5° |
| C7 | O2 | H9 | 109.5° | 114.0° |
| O2 | C7 | H14 | 109.1° | 109.5° |
| O16 | P3 | O15 | 110.0° | 109.4° |
| O16 | P3 | O17 | 110.7° | 109.5° |
| O15 | P3 | O17 | 107.4° | 109.5° |
| P3 | O15 | H41 | 109.5° | 114.0° |
| P3 | O17 | H42 | 109.5° | 113.9° |
| C14 | C12 | C13 | 110.5° | 109.5° |
| C14 | C12 | C11 | 111.0° | 109.4° |
| C12 | C14 | H24 | 109.5° | 109.5° |
| C12 | C14 | H25 | 109.5° | 109.6° |
| C12 | C14 | H26 | 109.5° | 109.4° |
| C13 | C12 | C11 | 108.2° | 109.5° |
| C12 | C13 | H21 | 109.5° | 109.4° |
| C12 | C13 | H22 | 109.5° | 109.5° |
| C12 | C13 | H23 | 109.5° | 109.4° |
| C12 | C11 | C10 | 114.5° | 109.5° |
| C12 | C11 | O4 | 109.6° | 109.5° |
| C12 | C11 | H20 | 107.9° | 109.4° |
| N2 | C9 | C8 | 108.0° | 109.5° |
| C9 | N2 | C10 | 118.3° | 120.0° |
| N2 | C9 | H17 | 109.9° | 109.4° |
| N2 | C9 | H18 | 109.8° | 109.5° |
| C9 | N2 | H19 | 120.9° | 120.0° |
| C9 | C8 | C7 | 109.2° | 109.5° |
| C9 | C8 | H15 | 109.5° | 109.5° |
| C9 | C8 | H16 | 109.6° | 109.5° |
| C8 | C9 | H17 | 109.9° | 109.5° |
| C8 | C9 | H18 | 109.8° | 109.5° |
| N2 | C10 | C11 | 116.3° | 119.9° |
| C10 | N2 | H19 | 120.9° | 120.0° |
| C10 | C11 | O4 | 107.1° | 109.5° |
| C10 | C11 | H20 | 107.8° | 109.4° |
| C8 | C7 | N1 | 109.6° | 109.5° |
| C8 | C7 | H14 | 107.1° | 109.5° |
| C7 | C8 | H15 | 109.5° | 109.4° |
| C7 | C8 | H16 | 109.6° | 109.5° |
| C7 | N1 | C6 | 112.1° | 111.0° |
| C7 | N1 | H12 | 108.8° | 111.0° |
| N1 | C7 | H14 | 108.4° | 109.5° |
| N1 | C6 | C5 | 103.7° | 109.5° |
| N1 | C6 | H7 | 110.9° | 109.4° |
| N1 | C6 | H8 | 110.9° | 109.5° |
| C6 | N1 | H12 | 108.8° | 111.0° |
| C6 | C5 | S1 | 106.4° | 109.5° |
| C6 | C5 | H5 | 110.2° | 109.5° |
| C6 | C5 | H6 | 110.2° | 109.4° |
| C5 | C6 | H7 | 110.9° | 109.5° |
| C5 | C6 | H8 | 110.9° | 109.5° |
| C11 | O4 | H10 | 109.5° | 114.0° |
| O4 | C11 | H20 | 109.9° | 109.5° |
| C5 | S1 | C4 | 96.5° | 100.0° |
| S1 | C5 | H5 | 110.2° | 109.5° |
| S1 | C5 | H6 | 110.3° | 109.5° |
| S1 | C4 | C3 | 125.3° | 120.0° |
| S1 | C4 | O1 | 118.7° | 120.0° |
| C4 | C3 | C2 | 124.1° | 120.0° |
| C3 | C4 | O1 | 115.7° | 120.0° |
| C4 | C3 | H4 | 118.0° | 120.0° |
| C3 | C2 | C1 | 117.4° | 120.0° |
| C3 | C2 | C26 | 124.5° | 120.0° |
| C2 | C3 | H4 | 117.9° | 120.0° |
| C1 | C2 | C26 | 117.7° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C26 | O19 | 119.3° | 120.0° |
| C2 | C26 | O18 | 120.4° | 120.0° |
| O19 | C26 | O18 | 120.3° | 120.0° |
| C26 | O18 | H43 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.4° | 109.5° |
| H21 | C13 | H22 | 109.4° | 109.5° |
| H21 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| H24 | C14 | H26 | 109.4° | 109.4° |
| H25 | C14 | H26 | 109.5° | 109.4° |
| H27 | C15 | H28 | 109.4° | 109.5° |
| H30 | C16 | H31 | 109.5° | 109.5° |
| H35 | N5 | H36 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C21 | N6 | C20 | 179.8° | 180.0° |
| N5 | C21 | N6 | C22 | 179.8° | 180.0° |
| N5 | C21 | C20 | N4 | 0.6° | 0.0° |
| N5 | C21 | C20 | C23 | 179.7° | 179.7° |
| C21 | N5 | H35 | H36 | 120.1° | 180.0° |
| C21 | N6 | C22 | N7 | 0.3° | 0.0° |
| N6 | C21 | C20 | N4 | 179.6° | 180.0° |
| N6 | C21 | C20 | C23 | 0.1° | 0.3° |
| N6 | C21 | N5 | H35 | 0.0° | 180.0° |
| N6 | C21 | N5 | H36 | 120.0° | 0.0° |
| C21 | N6 | C22 | H37 | 179.7° | 180.0° |
| C22 | N6 | C21 | C20 | 0.0° | 0.0° |
| N6 | C22 | N7 | H37 | 180.0° | 179.9° |
| N6 | C22 | N7 | C23 | 0.4° | 0.3° |
| C21 | C20 | N4 | C23 | 179.7° | 179.7° |
| C21 | C20 | N4 | C19 | 179.3° | 180.0° |
| C21 | C20 | C23 | N7 | 0.1° | 0.6° |
| C21 | C20 | C23 | N3 | 179.5° | 179.8° |
| C20 | C21 | N5 | H35 | 179.8° | 0.0° |
| C20 | C21 | N5 | H36 | 60.2° | 180.0° |
| C22 | N7 | C23 | C20 | 0.4° | 0.6° |
| C22 | N7 | C23 | N3 | 179.1° | 179.5° |
| N4 | C20 | C23 | N7 | 179.8° | 179.6° |
| N4 | C20 | C23 | N3 | 0.2° | 0.4° |
| C20 | N4 | C19 | N3 | 0.3° | 0.0° |
| C20 | N4 | C19 | H34 | 179.7° | 180.0° |
| C23 | C20 | N4 | C19 | 0.3° | 0.3° |
| C20 | C23 | N7 | N3 | 179.5° | 178.9° |
| C20 | C23 | N3 | C19 | 0.1° | 0.4° |
| C20 | C23 | N3 | C18 | 178.8° | 179.9° |
| N4 | C19 | N3 | C23 | 0.2° | 0.3° |
| N4 | C19 | N3 | H34 | 180.0° | 180.0° |
| N4 | C19 | N3 | C18 | 178.9° | 180.0° |
| N7 | C23 | N3 | C19 | 179.6° | 179.4° |
| N7 | C23 | N3 | C18 | 0.8° | 0.9° |
| C23 | N7 | C22 | H37 | 179.5° | 179.6° |
| C23 | N3 | C19 | C18 | 178.7° | 179.7° |
| C23 | N3 | C18 | O12 | 111.2° | 156.7° |
| C23 | N3 | C18 | C24 | 132.7° | 87.8° |
| C23 | N3 | C18 | H33 | 12.4° | 34.5° |
| C23 | N3 | C19 | H34 | 179.8° | 179.8° |
| C19 | N3 | C18 | O12 | 67.4° | 23.6° |
| C19 | N3 | C18 | C24 | 48.7° | 91.8° |
| C19 | N3 | C18 | H33 | 169.0° | 145.9° |
| N3 | C18 | O12 | C24 | 118.6° | 118.9° |
| N3 | C18 | O12 | H33 | 122.4° | 122.3° |
| N3 | C18 | O12 | C17 | 132.8° | 159.4° |
| N3 | C18 | C24 | H33 | 121.3° | 122.3° |
| N3 | C18 | C24 | C25 | 148.3° | 142.8° |
| N3 | C18 | C24 | O13 | 93.0° | 98.5° |
| C18 | N3 | C19 | H34 | 1.1° | 0.1° |
| N3 | C18 | C24 | H38 | 31.6° | 24.2° |
| O12 | C18 | C24 | H33 | 121.3° | 118.8° |
| C18 | O12 | C17 | C16 | 112.9° | 159.3° |
| C18 | O12 | C17 | C25 | 10.8° | 40.5° |
| O12 | C18 | C24 | C25 | 30.9° | 23.9° |
| O12 | C18 | C24 | O13 | 149.6° | 142.6° |
| C18 | O12 | C17 | H32 | 128.4° | 78.3° |
| O12 | C18 | C24 | H38 | 85.9° | 94.7° |
| C17 | O12 | C18 | C24 | 14.1° | 40.5° |
| O12 | C17 | C16 | O11 | 56.5° | 69.7° |
| O12 | C17 | C16 | C25 | 115.7° | 115.3° |
| O12 | C17 | C16 | H32 | 117.5° | 122.4° |
| O12 | C17 | C25 | H32 | 114.9° | 118.9° |
| O12 | C17 | C25 | C24 | 30.8° | 24.0° |
| O12 | C17 | C25 | O14 | 82.7° | 142.6° |
| O12 | C17 | C16 | H30 | 176.3° | 50.3° |
| O12 | C17 | C16 | H31 | 63.4° | 170.4° |
| C17 | O12 | C18 | H33 | 104.8° | 78.3° |
| O12 | C17 | C25 | H40 | 153.6° | 94.7° |
| C18 | C24 | C25 | C17 | 39.1° | 0.0° |
| C18 | C24 | C25 | O13 | 111.9° | 118.7° |
| C18 | C24 | C25 | H38 | 116.6° | 118.6° |
| C18 | C24 | O13 | H38 | 122.0° | 122.6° |
| C18 | C24 | C25 | O14 | 74.5° | 118.7° |
| C18 | C24 | O13 | H39 | 180.0° | 61.4° |
| C18 | C24 | C25 | H40 | 164.0° | 118.7° |
| O11 | C16 | C17 | H30 | 119.9° | 120.0° |
| O11 | C16 | C17 | H31 | 119.9° | 120.0° |
| O11 | C16 | C17 | C25 | 59.2° | 175.0° |
| C16 | O11 | P2 | O8 | 74.5° | 175.0° |
| C16 | O11 | P2 | O9 | 170.4° | 55.0° |
| C16 | O11 | P2 | O10 | 46.1° | 65.0° |
| O11 | C16 | H30 | H31 | 120.4° | 120.0° |
| O11 | C16 | C17 | H32 | 174.0° | 52.7° |
| P2 | O11 | C16 | C17 | 120.7° | 180.0° |
| O11 | P2 | O8 | O9 | 118.1° | 120.0° |
| O11 | P2 | O8 | O10 | 118.1° | 120.0° |
| O11 | P2 | O8 | P1 | 110.7° | 160.0° |
| O11 | P2 | O9 | O10 | 121.9° | 120.0° |
| O11 | P2 | O10 | H29 | 123.3° | 60.0° |
| P2 | O11 | C16 | H30 | 0.9° | 60.0° |
| P2 | O11 | C16 | H31 | 119.4° | 60.0° |
| C16 | C17 | C25 | H32 | 125.7° | 122.3° |
| C16 | C17 | C25 | C24 | 88.7° | 142.8° |
| C16 | C17 | C25 | O14 | 157.9° | 98.6° |
| C17 | C16 | H30 | H31 | 120.4° | 120.0° |
| C16 | C17 | C25 | H40 | 34.1° | 24.1° |
| C17 | C25 | C24 | O14 | 113.6° | 118.7° |
| C17 | C25 | C24 | H40 | 124.9° | 118.7° |
| C17 | C25 | C24 | O13 | 151.0° | 118.6° |
| C17 | C25 | O14 | H40 | 125.2° | 122.7° |
| C17 | C25 | O14 | P3 | 133.9° | 119.9° |
| C25 | C17 | C16 | H30 | 60.7° | 65.0° |
| C25 | C17 | C16 | H31 | 179.0° | 55.0° |
| C17 | C25 | C24 | H38 | 77.5° | 118.6° |
| O7 | P1 | O8 | P2 | 173.6° | 40.0° |
| O7 | P1 | O8 | O6 | 108.6° | 120.0° |
| O7 | P1 | O8 | O5 | 121.5° | 120.0° |
| O7 | P1 | O6 | O5 | 128.3° | 120.0° |
| O7 | P1 | O5 | C15 | 49.2° | 55.0° |
| O7 | P1 | O6 | H11 | 0.0° | 180.0° |
| O8 | P2 | O9 | O10 | 123.7° | 120.0° |
| P2 | O8 | P1 | O6 | 65.0° | 80.0° |
| P2 | O8 | P1 | O5 | 64.9° | 160.0° |
| O8 | P2 | O10 | H29 | 120.4° | 60.0° |
| P1 | O8 | P2 | O9 | 131.2° | 40.0° |
| P1 | O8 | P2 | O10 | 7.4° | 80.0° |
| O8 | P1 | O6 | O5 | 125.0° | 120.0° |
| O8 | P1 | O5 | C15 | 62.3° | 175.0° |
| O8 | P1 | O6 | H11 | 106.7° | 60.0° |
| O9 | P2 | O10 | H29 | 0.0° | 180.0° |
| C25 | C24 | O13 | H38 | 129.6° | 122.7° |
| C24 | C25 | O14 | H40 | 120.8° | 122.7° |
| C24 | C25 | O14 | P3 | 112.1° | 125.4° |
| C24 | C25 | C17 | H32 | 145.6° | 94.9° |
| C25 | C24 | C18 | H33 | 90.4° | 94.8° |
| C25 | C24 | O13 | H39 | 71.6° | 176.1° |
| O13 | C24 | C25 | O14 | 37.3° | 0.0° |
| O13 | C24 | C18 | H33 | 28.3° | 23.8° |
| O13 | C24 | C25 | H40 | 84.1° | 122.7° |
| C25 | O14 | P3 | O16 | 166.4° | 55.1° |
| C25 | O14 | P3 | O15 | 74.5° | 175.0° |
| C25 | O14 | P3 | O17 | 44.6° | 65.0° |
| O14 | C25 | C17 | H32 | 32.2° | 23.8° |
| O14 | C25 | C24 | H38 | 168.9° | 122.7° |
| O6 | P1 | O5 | C15 | 171.3° | 65.0° |
| P1 | O5 | C15 | C12 | 178.1° | 180.0° |
| O5 | P1 | O6 | H11 | 128.3° | 60.0° |
| P1 | O5 | C15 | H27 | 58.8° | 60.0° |
| P1 | O5 | C15 | H28 | 62.6° | 60.1° |
| O14 | P3 | O16 | O15 | 118.7° | 120.0° |
| O14 | P3 | O16 | O17 | 122.8° | 120.0° |
| O14 | P3 | O15 | O17 | 122.0° | 120.0° |
| P3 | O14 | C25 | H40 | 8.7° | 2.7° |
| O14 | P3 | O15 | H41 | 117.4° | 180.0° |
| O14 | P3 | O17 | H42 | 119.8° | 60.0° |
| O5 | C15 | C12 | H27 | 119.3° | 120.1° |
| O5 | C15 | C12 | H28 | 119.3° | 119.9° |
| O5 | C15 | C12 | C14 | 179.5° | 60.0° |
| O5 | C15 | C12 | C13 | 57.4° | 60.0° |
| O5 | C15 | C12 | C11 | 58.7° | 179.9° |
| O5 | C15 | H27 | H28 | 122.1° | 120.0° |
| C15 | C12 | C14 | C13 | 122.6° | 120.0° |
| C15 | C12 | C14 | C11 | 117.4° | 120.0° |
| C15 | C12 | C13 | C11 | 114.1° | 120.0° |
| C15 | C12 | C11 | C10 | 53.1° | 173.3° |
| C15 | C12 | C11 | O4 | 173.5° | 53.2° |
| C15 | C12 | C11 | H20 | 66.9° | 66.8° |
| C15 | C12 | C13 | H21 | 180.0° | 169.7° |
| C15 | C12 | C13 | H22 | 60.0° | 49.7° |
| C15 | C12 | C13 | H23 | 60.0° | 70.4° |
| C15 | C12 | C14 | H24 | 180.0° | 179.9° |
| C15 | C12 | C14 | H25 | 60.0° | 60.0° |
| C15 | C12 | C14 | H26 | 60.0° | 60.0° |
| C12 | C15 | H27 | H28 | 122.1° | 119.9° |
| O3 | C10 | C11 | C12 | 82.6° | 65.3° |
| O3 | C10 | N2 | C9 | 0.6° | 4.4° |
| O3 | C10 | N2 | C11 | 176.7° | 180.0° |
| O3 | C10 | C11 | O4 | 155.6° | 174.7° |
| O3 | C10 | N2 | H19 | 179.4° | 175.7° |
| O3 | C10 | C11 | H20 | 37.4° | 54.7° |
| O2 | C7 | C8 | C9 | 38.6° | 65.0° |
| O2 | C7 | C8 | N1 | 124.8° | 120.0° |
| O2 | C7 | C8 | H14 | 117.8° | 120.0° |
| O2 | C7 | N1 | H14 | 121.4° | 120.0° |
| O2 | C7 | N1 | C6 | 52.1° | 100.0° |
| O2 | C7 | N1 | H12 | 172.5° | 136.0° |
| O2 | C7 | C8 | H15 | 158.5° | 55.0° |
| O2 | C7 | C8 | H16 | 81.4° | 175.0° |
| O16 | P3 | O15 | O17 | 120.6° | 120.0° |
| O16 | P3 | O15 | H41 | 0.0° | 60.1° |
| O16 | P3 | O17 | H42 | 0.0° | 180.0° |
| O15 | P3 | O17 | H42 | 120.1° | 60.0° |
| O17 | P3 | O15 | H41 | 120.6° | 59.9° |
| C14 | C12 | C13 | C11 | 121.7° | 120.0° |
| C14 | C12 | C11 | C10 | 68.5° | 53.3° |
| C14 | C12 | C11 | O4 | 51.9° | 66.8° |
| C14 | C12 | C11 | H20 | 171.4° | 173.2° |
| C14 | C12 | C13 | H21 | 55.8° | 49.7° |
| C14 | C12 | C13 | H22 | 175.8° | 70.3° |
| C14 | C12 | C13 | H23 | 64.2° | 169.6° |
| C12 | C14 | H24 | H25 | 120.0° | 120.1° |
| C12 | C14 | H24 | H26 | 120.0° | 119.9° |
| C12 | C14 | H25 | H26 | 120.0° | 120.0° |
| C14 | C12 | C15 | H27 | 61.2° | 179.9° |
| C14 | C12 | C15 | H28 | 60.2° | 60.0° |
| C13 | C12 | C11 | C10 | 170.1° | 66.7° |
| C13 | C12 | C11 | O4 | 69.5° | 173.2° |
| C13 | C12 | C11 | H20 | 50.1° | 53.2° |
| C12 | C13 | H21 | H22 | 120.0° | 120.0° |
| C12 | C13 | H21 | H23 | 120.0° | 119.9° |
| C12 | C13 | H22 | H23 | 120.0° | 120.0° |
| C13 | C12 | C14 | H24 | 57.4° | 59.9° |
| C13 | C12 | C14 | H25 | 62.6° | 180.0° |
| C13 | C12 | C14 | H26 | 177.4° | 60.0° |
| C13 | C12 | C15 | H27 | 61.9° | 60.1° |
| C13 | C12 | C15 | H28 | 176.6° | 180.0° |
| C12 | C11 | C10 | N2 | 100.8° | 114.8° |
| C12 | C11 | C10 | O4 | 121.7° | 120.0° |
| C12 | C11 | C10 | H20 | 120.1° | 119.9° |
| C12 | C11 | O4 | H20 | 118.3° | 120.0° |
| C12 | C11 | O4 | H10 | 180.0° | 60.0° |
| C11 | C12 | C13 | H21 | 65.8° | 70.3° |
| C11 | C12 | C13 | H22 | 54.1° | 169.7° |
| C11 | C12 | C13 | H23 | 174.1° | 49.7° |
| C11 | C12 | C14 | H24 | 62.6° | 60.1° |
| C11 | C12 | C14 | H25 | 177.4° | 60.0° |
| C11 | C12 | C14 | H26 | 57.4° | 180.0° |
| C11 | C12 | C15 | H27 | 178.0° | 60.0° |
| C11 | C12 | C15 | H28 | 60.6° | 60.0° |
| N2 | C9 | C8 | H17 | 119.8° | 120.0° |
| N2 | C9 | C8 | H18 | 119.8° | 120.0° |
| C9 | N2 | C10 | H19 | 180.0° | 179.9° |
| C9 | N2 | C10 | C11 | 177.3° | 175.7° |
| N2 | C9 | C8 | C7 | 166.7° | 180.0° |
| N2 | C9 | C8 | H15 | 46.8° | 60.0° |
| N2 | C9 | C8 | H16 | 73.3° | 60.0° |
| N2 | C9 | H17 | H18 | 120.7° | 120.0° |
| C8 | C9 | N2 | C10 | 171.4° | 180.0° |
| C9 | C8 | C7 | H15 | 119.9° | 120.0° |
| C9 | C8 | C7 | H16 | 120.0° | 120.0° |
| C9 | C8 | C7 | N1 | 163.4° | 175.0° |
| C9 | C8 | C7 | H14 | 79.2° | 55.0° |
| C9 | C8 | H15 | H16 | 120.1° | 120.0° |
| C8 | C9 | H17 | H18 | 120.7° | 120.0° |
| C8 | C9 | N2 | H19 | 8.6° | 0.1° |
| N2 | C10 | C11 | O4 | 20.9° | 5.3° |
| C10 | N2 | C9 | H17 | 68.8° | 60.1° |
| C10 | N2 | C9 | H18 | 51.6° | 59.9° |
| N2 | C10 | C11 | H20 | 139.2° | 125.3° |
| C10 | C11 | O4 | H20 | 116.9° | 120.0° |
| C10 | C11 | O4 | H10 | 55.2° | 60.0° |
| C11 | C10 | N2 | H19 | 2.7° | 4.2° |
| C8 | C7 | N1 | H14 | 116.6° | 120.0° |
| C8 | C7 | N1 | C6 | 174.1° | 140.0° |
| C8 | C7 | O2 | H9 | 180.0° | 60.0° |
| C8 | C7 | N1 | H12 | 65.5° | 16.0° |
| C7 | C8 | H15 | H16 | 120.1° | 120.0° |
| C7 | C8 | C9 | H17 | 73.5° | 60.0° |
| C7 | C8 | C9 | H18 | 46.9° | 60.0° |
| C7 | N1 | C6 | H12 | 120.4° | 124.0° |
| C7 | N1 | C6 | C5 | 173.9° | 180.0° |
| C7 | N1 | C6 | H7 | 67.1° | 60.0° |
| C7 | N1 | C6 | H8 | 54.8° | 59.9° |
| N1 | C7 | O2 | H9 | 57.5° | 60.0° |
| N1 | C7 | C8 | H15 | 76.7° | 65.0° |
| N1 | C7 | C8 | H16 | 43.4° | 55.0° |
| N1 | C6 | C5 | H7 | 119.1° | 119.9° |
| N1 | C6 | C5 | H8 | 119.1° | 120.0° |
| N1 | C6 | C5 | S1 | 171.4° | 180.0° |
| N1 | C6 | C5 | H5 | 69.1° | 59.9° |
| N1 | C6 | C5 | H6 | 51.9° | 60.1° |
| N1 | C6 | H7 | H8 | 122.7° | 120.0° |
| C6 | N1 | C7 | H14 | 69.3° | 20.1° |
| C6 | C5 | S1 | H5 | 119.5° | 120.0° |
| C6 | C5 | S1 | H6 | 119.5° | 119.9° |
| C6 | C5 | S1 | C4 | 177.2° | 180.0° |
| C6 | C5 | H5 | H6 | 121.4° | 120.0° |
| C5 | C6 | H7 | H8 | 122.7° | 120.1° |
| C5 | C6 | N1 | H12 | 53.5° | 56.0° |
| C5 | S1 | C4 | C3 | 142.9° | 180.0° |
| C5 | S1 | C4 | O1 | 31.0° | 0.0° |
| S1 | C5 | H5 | H6 | 121.5° | 120.0° |
| S1 | C5 | C6 | H7 | 52.3° | 60.1° |
| S1 | C5 | C6 | H8 | 69.5° | 60.0° |
| S1 | C4 | C3 | O1 | 174.0° | 180.0° |
| S1 | C4 | C3 | C2 | 137.9° | 170.4° |
| S1 | C4 | C3 | H4 | 42.1° | 9.5° |
| C4 | S1 | C5 | H5 | 63.3° | 60.0° |
| C4 | S1 | C5 | H6 | 57.7° | 60.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 175.8° | 150.1° |
| C4 | C3 | C2 | C26 | 10.9° | 29.8° |
| C3 | C2 | C1 | C26 | 173.8° | 179.9° |
| C2 | C3 | C4 | O1 | 48.1° | 9.6° |
| C3 | C2 | C26 | O19 | 58.9° | 6.4° |
| C3 | C2 | C26 | O18 | 122.7° | 173.7° |
| C3 | C2 | C1 | H1 | 180.0° | 90.0° |
| C3 | C2 | C1 | H2 | 60.0° | 29.9° |
| C3 | C2 | C1 | H3 | 60.0° | 150.0° |
| C1 | C2 | C26 | O19 | 114.4° | 173.8° |
| C1 | C2 | C26 | O18 | 63.9° | 6.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 4.3° | 29.9° |
| O1 | C4 | C3 | H4 | 131.9° | 170.5° |
| C2 | C26 | O19 | O18 | 178.3° | 179.9° |
| C26 | C2 | C1 | H1 | 6.2° | 90.1° |
| C26 | C2 | C1 | H2 | 126.2° | 149.9° |
| C26 | C2 | C1 | H3 | 113.8° | 29.9° |
| C26 | C2 | C3 | H4 | 169.1° | 150.2° |
| C2 | C26 | O18 | H43 | 178.3° | 180.0° |
| O19 | C26 | O18 | H43 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C5 | C6 | H7 | 171.8° | 60.0° |
| H5 | C5 | C6 | H8 | 50.0° | 180.0° |
| H6 | C5 | C6 | H7 | 67.2° | 180.0° |
| H6 | C5 | C6 | H8 | 171.0° | 60.0° |
| H7 | C6 | N1 | H12 | 172.5° | 64.0° |
| H8 | C6 | N1 | H12 | 65.6° | 176.0° |
| H9 | O2 | C7 | H14 | 63.5° | 180.0° |
| H10 | O4 | C11 | H20 | 61.7° | 180.0° |
| H12 | N1 | C7 | H14 | 51.1° | 104.0° |
| H14 | C7 | C8 | H15 | 40.7° | 175.0° |
| H14 | C7 | C8 | H16 | 160.8° | 65.0° |
| H15 | C8 | C9 | H17 | 166.6° | 180.0° |
| H15 | C8 | C9 | H18 | 73.0° | 60.0° |
| H16 | C8 | C9 | H17 | 46.5° | 60.0° |
| H16 | C8 | C9 | H18 | 166.9° | 180.0° |
| H17 | C9 | N2 | H19 | 111.2° | 120.0° |
| H18 | C9 | N2 | H19 | 128.4° | 120.0° |
| H21 | C13 | H22 | H23 | 120.0° | 120.0° |
| H24 | C14 | H25 | H26 | 120.0° | 119.9° |
| H30 | C16 | C17 | H32 | 66.1° | 172.7° |
| H31 | C16 | C17 | H32 | 54.2° | 67.3° |
| H32 | C17 | C25 | H40 | 91.6° | 146.4° |
| H33 | C18 | C24 | H38 | 152.9° | 146.5° |
| H38 | C24 | O13 | H39 | 58.0° | 61.2° |
| H38 | C24 | C25 | H40 | 47.4° | 0.1° |
