TW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | P1 | doub | 1.48Å | 1.49Å | |
| O7 | P1 | sing | 1.61Å | 1.49Å | |
| P1 | O8 | sing | 1.61Å | 1.60Å | |
| P1 | O5 | sing | 1.61Å | 1.60Å | |
| O8 | P2 | sing | 1.61Å | 1.60Å | |
| O9 | P2 | doub | 1.48Å | 1.49Å | |
| O17 | P3 | doub | 1.48Å | 1.52Å | |
| O11 | P2 | sing | 1.61Å | 1.60Å | |
| O11 | C17 | sing | 1.43Å | 1.44Å | |
| P2 | O10 | sing | 1.61Å | 1.49Å | |
| O5 | C16 | sing | 1.43Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C13 | sing | 1.53Å | 1.53Å | |
| O14 | P3 | sing | 1.61Å | 1.61Å | |
| O14 | C26 | sing | 1.43Å | 1.43Å | |
| P3 | O15 | sing | 1.61Å | 1.52Å | |
| P3 | O16 | sing | 1.61Å | 1.52Å | |
| C18 | C26 | sing | 1.54Å | 1.53Å | |
| C18 | O12 | sing | 1.44Å | 1.45Å | |
| C26 | C25 | sing | 1.55Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| O4 | C12 | sing | 1.43Å | 1.42Å | |
| O12 | C19 | sing | 1.44Å | 1.41Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C25 | O13 | sing | 1.43Å | 1.41Å | |
| C25 | C19 | sing | 1.55Å | 1.52Å | |
| C19 | N3 | sing | 1.46Å | 1.46Å | |
| C11 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | N2 | sing | 1.35Å | 1.33Å | |
| N7 | C24 | doub | 1.33Å | 1.34Å | Aromatic |
| N7 | C23 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C20 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| C24 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
| C23 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| C21 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| N6 | C22 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C22 | N5 | sing | 1.38Å | 1.33Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.35Å | 1.33Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| S1 | C6 | sing | 1.81Å | 1.81Å | |
| S1 | C5 | sing | 1.76Å | 1.76Å | |
| C4 | C5 | sing | 1.47Å | 1.48Å | |
| C4 | C2 | doub | 1.33Å | 1.34Å | |
| C5 | O1 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H29 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| N1 | H33 | sing | 0.97Å | 1.00Å | |
| N2 | H34 | sing | 0.97Å | 1.00Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| O10 | H37 | sing | 0.97Å | 0.95Å | |
| O13 | H38 | sing | 0.97Å | 0.95Å | |
| O15 | H39 | sing | 0.97Å | 0.95Å | |
| O16 | H40 | sing | 0.97Å | 0.95Å | |
| O4 | H41 | sing | 0.97Å | 0.95Å | |
| O7 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | P1 | O7 | 118.3° | 109.5° |
| O6 | P1 | O8 | 109.0° | 109.5° |
| O6 | P1 | O5 | 109.3° | 109.5° |
| O7 | P1 | O8 | 109.4° | 109.5° |
| O7 | P1 | O5 | 108.0° | 109.4° |
| P1 | O7 | H42 | 109.5° | 114.0° |
| O8 | P1 | O5 | 101.5° | 109.5° |
| P1 | O8 | P2 | 135.6° | 134.0° |
| P1 | O5 | C16 | 118.9° | 123.0° |
| O8 | P2 | O9 | 107.9° | 109.4° |
| O8 | P2 | O11 | 100.9° | 109.5° |
| O8 | P2 | O10 | 108.2° | 109.5° |
| O9 | P2 | O11 | 109.9° | 109.5° |
| O9 | P2 | O10 | 118.4° | 109.5° |
| O17 | P3 | O14 | 105.5° | 109.5° |
| O17 | P3 | O15 | 112.2° | 109.5° |
| O17 | P3 | O16 | 111.9° | 109.4° |
| P2 | O11 | C17 | 117.3° | 123.0° |
| O11 | P2 | O10 | 110.1° | 109.5° |
| O11 | C17 | C18 | 110.7° | 109.5° |
| O11 | C17 | H15 | 109.2° | 109.5° |
| O11 | C17 | H16 | 109.2° | 109.4° |
| P2 | O10 | H37 | 109.5° | 114.0° |
| O5 | C16 | C13 | 110.5° | 109.5° |
| O5 | C16 | H13 | 109.2° | 109.5° |
| O5 | C16 | H14 | 109.2° | 109.5° |
| C17 | C18 | C26 | 115.6° | 109.9° |
| C17 | C18 | O12 | 109.9° | 109.9° |
| C18 | C17 | H15 | 109.1° | 109.5° |
| C18 | C17 | H16 | 109.1° | 109.5° |
| C17 | C18 | H17 | 108.7° | 109.8° |
| C16 | C13 | C14 | 109.1° | 109.5° |
| C16 | C13 | C15 | 108.9° | 109.4° |
| C16 | C13 | C12 | 110.0° | 109.5° |
| C13 | C16 | H13 | 109.2° | 109.4° |
| C13 | C16 | H14 | 109.2° | 109.4° |
| P3 | O14 | C26 | 120.9° | 122.9° |
| O14 | P3 | O15 | 106.2° | 109.5° |
| O14 | P3 | O16 | 108.5° | 109.4° |
| O14 | C26 | C18 | 112.2° | 110.5° |
| O14 | C26 | C25 | 117.5° | 110.4° |
| O14 | C26 | H22 | 109.3° | 110.6° |
| O15 | P3 | O16 | 112.1° | 109.5° |
| P3 | O15 | H39 | 109.5° | 114.0° |
| P3 | O16 | H40 | 109.5° | 114.0° |
| C26 | C18 | O12 | 104.7° | 107.3° |
| C18 | C26 | C25 | 101.4° | 104.1° |
| C26 | C18 | H17 | 108.3° | 109.8° |
| C18 | C26 | H22 | 107.9° | 110.6° |
| C18 | O12 | C19 | 106.9° | 107.0° |
| O12 | C18 | H17 | 109.4° | 110.0° |
| C26 | C25 | O13 | 114.2° | 110.9° |
| C26 | C25 | C19 | 96.5° | 102.1° |
| C26 | C25 | H21 | 109.6° | 110.9° |
| C25 | C26 | H22 | 108.0° | 110.5° |
| C14 | C13 | C15 | 108.9° | 109.5° |
| C14 | C13 | C12 | 109.6° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.4° |
| C13 | C14 | H8 | 109.4° | 109.4° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C15 | C13 | C12 | 110.3° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| C13 | C15 | H11 | 109.5° | 109.5° |
| C13 | C15 | H12 | 109.5° | 109.5° |
| C13 | C12 | O4 | 111.8° | 109.4° |
| C13 | C12 | C11 | 115.9° | 109.5° |
| C13 | C12 | H6 | 105.9° | 109.5° |
| O4 | C12 | C11 | 109.4° | 109.5° |
| O4 | C12 | H6 | 107.3° | 109.5° |
| C12 | O4 | H41 | 109.5° | 114.0° |
| O12 | C19 | C25 | 102.0° | 103.5° |
| O12 | C19 | N3 | 111.3° | 110.7° |
| O12 | C19 | H18 | 110.2° | 110.7° |
| C12 | C11 | O3 | 119.3° | 120.0° |
| C12 | C11 | N2 | 118.1° | 120.0° |
| C11 | C12 | H6 | 106.0° | 109.4° |
| O13 | C25 | C19 | 114.8° | 110.9° |
| O13 | C25 | H21 | 111.2° | 110.8° |
| C25 | O13 | H38 | 109.5° | 114.0° |
| C25 | C19 | N3 | 114.9° | 110.6° |
| C25 | C19 | H18 | 108.7° | 110.6° |
| C19 | C25 | H21 | 109.6° | 110.9° |
| C19 | N3 | C24 | 128.0° | 126.3° |
| C19 | N3 | C20 | 126.1° | 126.2° |
| N3 | C19 | H18 | 109.5° | 110.5° |
| O3 | C11 | N2 | 122.6° | 120.0° |
| C11 | N2 | C10 | 122.5° | 120.0° |
| C11 | N2 | H34 | 118.7° | 120.0° |
| C24 | N7 | C23 | 111.0° | 120.6° |
| N7 | C24 | N3 | 127.8° | 134.9° |
| N7 | C24 | C21 | 126.4° | 119.1° |
| N7 | C23 | N6 | 129.3° | 122.5° |
| N7 | C23 | H20 | 115.4° | 118.8° |
| C24 | N3 | C20 | 105.9° | 107.4° |
| N3 | C24 | C21 | 105.8° | 106.0° |
| N3 | C20 | N4 | 113.5° | 109.9° |
| N3 | C20 | H19 | 123.3° | 125.1° |
| N2 | C10 | C9 | 113.0° | 109.5° |
| N2 | C10 | H4 | 108.6° | 109.5° |
| N2 | C10 | H5 | 108.6° | 109.5° |
| C10 | N2 | H34 | 118.7° | 120.0° |
| C24 | C21 | N4 | 110.6° | 107.1° |
| C24 | C21 | C22 | 117.4° | 118.2° |
| C23 | N6 | C22 | 118.5° | 121.2° |
| N6 | C23 | H20 | 115.3° | 118.8° |
| C20 | N4 | C21 | 104.2° | 109.5° |
| N4 | C20 | H19 | 123.3° | 125.0° |
| N4 | C21 | C22 | 132.1° | 134.7° |
| C21 | C22 | N6 | 117.5° | 118.5° |
| C21 | C22 | N5 | 123.7° | 120.7° |
| N6 | C22 | N5 | 118.8° | 120.8° |
| C10 | C9 | C8 | 109.5° | 109.4° |
| C9 | C10 | H4 | 108.6° | 109.4° |
| C9 | C10 | H5 | 108.6° | 109.5° |
| C10 | C9 | H31 | 109.5° | 109.5° |
| C10 | C9 | H32 | 109.4° | 109.4° |
| C22 | N5 | H35 | 109.5° | 120.1° |
| C22 | N5 | H36 | 109.5° | 120.0° |
| C9 | C8 | N1 | 117.3° | 120.0° |
| C9 | C8 | O2 | 120.8° | 120.0° |
| C8 | C9 | H31 | 109.4° | 109.5° |
| C8 | C9 | H32 | 109.5° | 109.5° |
| N1 | C8 | O2 | 121.9° | 120.0° |
| C8 | N1 | C7 | 122.9° | 120.0° |
| C8 | N1 | H33 | 118.5° | 120.0° |
| N1 | C7 | C6 | 112.8° | 109.5° |
| N1 | C7 | H29 | 108.6° | 109.5° |
| N1 | C7 | H30 | 108.6° | 109.5° |
| C7 | N1 | H33 | 118.6° | 120.0° |
| C7 | C6 | S1 | 114.8° | 109.5° |
| C7 | C6 | H27 | 108.1° | 109.4° |
| C7 | C6 | H28 | 108.1° | 109.5° |
| C6 | C7 | H29 | 108.7° | 109.5° |
| C6 | C7 | H30 | 108.6° | 109.4° |
| C6 | S1 | C5 | 100.6° | 100.0° |
| S1 | C6 | H27 | 108.1° | 109.5° |
| S1 | C6 | H28 | 108.1° | 109.5° |
| S1 | C5 | C4 | 121.2° | 120.0° |
| S1 | C5 | O1 | 116.1° | 120.0° |
| C5 | C4 | C2 | 130.3° | 120.0° |
| C4 | C5 | O1 | 122.6° | 120.0° |
| C5 | C4 | H26 | 114.9° | 120.0° |
| C4 | C2 | C1 | 121.7° | 120.0° |
| C4 | C2 | C3 | 124.8° | 120.0° |
| C2 | C4 | H26 | 114.8° | 120.0° |
| C1 | C2 | C3 | 113.4° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C3 | H23 | 109.5° | 109.5° |
| C2 | C3 | H24 | 109.5° | 109.5° |
| C2 | C3 | H25 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H23 | C3 | H24 | 109.4° | 109.5° |
| H23 | C3 | H25 | 109.5° | 109.4° |
| H24 | C3 | H25 | 109.4° | 109.5° |
| H27 | C6 | H28 | 109.5° | 109.4° |
| H29 | C7 | H30 | 109.4° | 109.5° |
| H31 | C9 | H32 | 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) |
| O6 | P1 | O7 | O8 | 125.7° | 120.0° |
| O6 | P1 | O7 | O5 | 124.7° | 120.0° |
| O6 | P1 | O8 | O5 | 115.3° | 120.0° |
| O6 | P1 | O8 | P2 | 164.6° | 45.0° |
| O6 | P1 | O5 | C16 | 60.1° | 55.0° |
| O6 | P1 | O7 | H42 | 0.0° | 179.9° |
| O7 | P1 | O8 | O5 | 113.9° | 120.0° |
| O7 | P1 | O8 | P2 | 64.6° | 75.0° |
| O7 | P1 | O5 | C16 | 69.8° | 65.0° |
| P1 | O8 | P2 | O9 | 166.7° | 45.0° |
| P1 | O8 | P2 | O11 | 51.4° | 165.1° |
| P1 | O8 | P2 | O10 | 64.1° | 75.0° |
| O8 | P1 | O5 | C16 | 175.2° | 175.0° |
| O8 | P1 | O7 | H42 | 125.6° | 59.9° |
| O5 | P1 | O8 | P2 | 49.3° | 165.0° |
| P1 | O5 | C16 | C13 | 160.7° | 180.0° |
| P1 | O5 | C16 | H13 | 40.5° | 60.0° |
| P1 | O5 | C16 | H14 | 79.2° | 60.0° |
| O5 | P1 | O7 | H42 | 124.7° | 60.1° |
| O8 | P2 | O9 | O11 | 109.2° | 120.0° |
| O8 | P2 | O9 | O10 | 123.2° | 120.0° |
| O8 | P2 | O11 | O10 | 114.2° | 120.0° |
| O8 | P2 | O11 | C17 | 161.5° | 175.0° |
| O8 | P2 | O10 | H37 | 123.1° | 60.0° |
| O9 | P2 | O11 | O10 | 132.1° | 120.0° |
| O9 | P2 | O11 | C17 | 47.7° | 55.0° |
| O9 | P2 | O10 | H37 | 0.0° | 180.0° |
| O17 | P3 | O14 | O15 | 119.3° | 120.1° |
| O17 | P3 | O14 | O16 | 120.0° | 120.0° |
| O17 | P3 | O14 | C26 | 177.8° | 55.0° |
| O17 | P3 | O15 | O16 | 126.8° | 120.0° |
| O17 | P3 | O15 | H39 | 0.0° | 180.0° |
| O17 | P3 | O16 | H40 | 0.0° | 60.0° |
| P2 | O11 | C17 | C18 | 42.0° | 180.0° |
| P2 | O11 | C17 | H15 | 78.2° | 59.9° |
| P2 | O11 | C17 | H16 | 162.1° | 60.0° |
| O11 | P2 | O10 | H37 | 127.5° | 60.0° |
| C17 | O11 | P2 | O10 | 84.4° | 65.1° |
| O11 | C17 | C18 | H15 | 120.2° | 120.1° |
| O11 | C17 | C18 | H16 | 120.2° | 120.0° |
| O11 | C17 | C18 | C26 | 162.8° | 174.9° |
| O11 | C17 | C18 | O12 | 78.9° | 67.2° |
| O11 | C17 | H15 | H16 | 119.5° | 119.9° |
| O11 | C17 | C18 | H17 | 40.8° | 54.0° |
| O5 | C16 | C13 | H13 | 120.2° | 120.0° |
| O5 | C16 | C13 | H14 | 120.1° | 120.0° |
| O5 | C16 | C13 | C14 | 173.6° | 60.0° |
| O5 | C16 | C13 | C15 | 67.7° | 60.0° |
| O5 | C16 | C13 | C12 | 53.3° | 180.0° |
| O5 | C16 | H13 | H14 | 119.6° | 120.0° |
| C17 | C18 | C26 | O14 | 27.6° | 2.9° |
| C17 | C18 | C26 | O12 | 121.1° | 119.5° |
| C17 | C18 | C26 | H17 | 122.2° | 120.9° |
| C17 | C18 | O12 | H17 | 119.2° | 121.1° |
| C17 | C18 | C26 | C25 | 98.6° | 121.4° |
| C17 | C18 | O12 | C19 | 135.7° | 145.9° |
| C18 | C17 | H15 | H16 | 119.4° | 120.0° |
| C17 | C18 | C26 | H22 | 148.0° | 119.9° |
| C16 | C13 | C14 | C15 | 118.7° | 120.0° |
| C16 | C13 | C14 | C12 | 120.5° | 120.1° |
| C16 | C13 | C15 | C12 | 120.8° | 120.0° |
| C16 | C13 | C12 | O4 | 63.5° | 65.7° |
| C16 | C13 | C12 | C11 | 170.2° | 54.3° |
| C16 | C13 | C12 | H6 | 53.0° | 174.2° |
| C16 | C13 | C14 | H7 | 180.0° | 65.2° |
| C16 | C13 | C14 | H8 | 60.0° | 54.8° |
| C16 | C13 | C14 | H9 | 60.0° | 174.7° |
| C16 | C13 | C15 | H10 | 180.0° | 174.2° |
| C16 | C13 | C15 | H11 | 60.0° | 54.2° |
| C16 | C13 | C15 | H12 | 60.0° | 65.9° |
| C13 | C16 | H13 | H14 | 119.5° | 119.9° |
| O14 | P3 | O15 | O16 | 118.3° | 120.0° |
| P3 | O14 | C26 | C18 | 178.4° | 120.0° |
| P3 | O14 | C26 | C25 | 64.7° | 125.3° |
| P3 | O14 | C26 | H22 | 58.7° | 2.7° |
| O14 | P3 | O15 | H39 | 114.8° | 59.9° |
| O14 | P3 | O16 | H40 | 116.0° | 180.0° |
| C26 | O14 | P3 | O15 | 58.5° | 65.0° |
| C26 | O14 | P3 | O16 | 62.2° | 175.0° |
| O14 | C26 | C18 | C25 | 126.2° | 118.6° |
| O14 | C26 | C18 | H22 | 120.4° | 122.8° |
| O14 | C26 | C18 | O12 | 148.7° | 116.6° |
| O14 | C26 | C25 | H22 | 124.1° | 122.7° |
| O14 | C26 | C25 | O13 | 72.3° | 102.3° |
| O14 | C26 | C25 | C19 | 166.7° | 139.5° |
| O14 | C26 | C18 | H17 | 94.7° | 123.8° |
| O14 | C26 | C25 | H21 | 53.2° | 21.3° |
| O15 | P3 | O16 | H40 | 127.0° | 60.0° |
| O16 | P3 | O15 | H39 | 126.8° | 60.0° |
| C26 | C18 | O12 | H17 | 115.9° | 119.5° |
| C18 | C26 | C25 | H22 | 113.3° | 118.7° |
| C26 | C18 | O12 | C19 | 10.8° | 26.5° |
| C18 | C26 | C25 | O13 | 165.2° | 139.1° |
| C18 | C26 | C25 | C19 | 44.2° | 20.9° |
| C26 | C18 | C17 | H15 | 42.6° | 65.0° |
| C26 | C18 | C17 | H16 | 77.0° | 55.0° |
| C18 | C26 | C25 | H21 | 69.3° | 97.3° |
| O12 | C18 | C26 | C25 | 22.5° | 2.0° |
| C18 | O12 | C19 | C25 | 40.3° | 40.1° |
| C18 | O12 | C19 | N3 | 163.3° | 158.6° |
| O12 | C18 | C17 | H15 | 160.9° | 52.9° |
| O12 | C18 | C17 | H16 | 41.3° | 172.8° |
| C18 | O12 | C19 | H18 | 75.0° | 78.5° |
| O12 | C18 | C26 | H22 | 90.9° | 120.6° |
| C26 | C25 | C19 | O12 | 52.5° | 37.0° |
| C26 | C25 | O13 | C19 | 110.2° | 112.7° |
| C26 | C25 | O13 | H21 | 124.6° | 123.6° |
| C26 | C25 | C19 | H21 | 113.5° | 118.2° |
| C26 | C25 | C19 | N3 | 173.0° | 155.6° |
| C25 | C26 | C18 | H17 | 139.2° | 117.6° |
| C26 | C25 | C19 | H18 | 63.9° | 81.6° |
| C26 | C25 | O13 | H38 | 180.0° | 174.1° |
| C14 | C13 | C15 | C12 | 120.4° | 120.0° |
| C14 | C13 | C12 | O4 | 176.5° | 54.3° |
| C14 | C13 | C12 | C11 | 50.3° | 174.3° |
| C14 | C13 | C12 | H6 | 67.0° | 65.7° |
| C13 | C14 | H7 | H8 | 120.0° | 119.9° |
| C13 | C14 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C14 | C13 | C15 | H10 | 61.1° | 65.9° |
| C14 | C13 | C15 | H11 | 178.8° | 174.1° |
| C14 | C13 | C15 | H12 | 58.9° | 54.1° |
| C14 | C13 | C16 | H13 | 66.3° | 180.0° |
| C14 | C13 | C16 | H14 | 53.4° | 60.0° |
| C15 | C13 | C12 | O4 | 56.6° | 174.3° |
| C15 | C13 | C12 | C11 | 69.6° | 65.7° |
| C15 | C13 | C12 | H6 | 173.1° | 54.3° |
| C15 | C13 | C14 | H7 | 61.3° | 54.7° |
| C15 | C13 | C14 | H8 | 58.7° | 174.7° |
| C15 | C13 | C14 | H9 | 178.7° | 65.3° |
| C13 | C15 | H10 | H11 | 120.0° | 120.0° |
| C13 | C15 | H10 | H12 | 120.0° | 120.0° |
| C13 | C15 | H11 | H12 | 120.0° | 120.0° |
| C15 | C13 | C16 | H13 | 52.4° | 60.0° |
| C15 | C13 | C16 | H14 | 172.1° | 180.0° |
| C13 | C12 | O4 | C11 | 129.7° | 120.0° |
| C13 | C12 | O4 | H6 | 115.7° | 120.0° |
| C13 | C12 | C11 | H6 | 117.2° | 120.0° |
| C13 | C12 | C11 | O3 | 116.7° | 105.5° |
| C13 | C12 | C11 | N2 | 64.1° | 74.5° |
| C12 | C13 | C14 | H7 | 59.5° | 174.7° |
| C12 | C13 | C14 | H8 | 179.5° | 65.3° |
| C12 | C13 | C14 | H9 | 60.6° | 54.7° |
| C12 | C13 | C15 | H10 | 59.2° | 54.1° |
| C12 | C13 | C15 | H11 | 60.8° | 65.9° |
| C12 | C13 | C15 | H12 | 179.2° | 174.1° |
| C12 | C13 | C16 | H13 | 173.4° | 60.0° |
| C12 | C13 | C16 | H14 | 66.9° | 60.0° |
| C13 | C12 | O4 | H41 | 180.0° | 60.0° |
| O4 | C12 | C11 | H6 | 115.4° | 120.0° |
| O4 | C12 | C11 | O3 | 115.9° | 14.5° |
| O4 | C12 | C11 | N2 | 63.3° | 165.5° |
| O12 | C19 | C25 | O13 | 173.0° | 155.2° |
| O12 | C19 | C25 | N3 | 120.5° | 118.5° |
| O12 | C19 | C25 | H18 | 116.4° | 118.6° |
| O12 | C19 | N3 | H18 | 122.1° | 123.1° |
| O12 | C19 | N3 | C24 | 27.3° | 158.8° |
| O12 | C19 | N3 | C20 | 153.8° | 21.3° |
| C19 | O12 | C18 | H17 | 105.1° | 93.0° |
| O12 | C19 | C25 | H21 | 61.0° | 81.2° |
| C12 | C11 | O3 | N2 | 179.2° | 180.0° |
| C12 | C11 | N2 | C10 | 174.0° | 175.1° |
| C12 | C11 | N2 | H34 | 5.9° | 5.0° |
| C11 | C12 | O4 | H41 | 50.3° | 60.0° |
| O13 | C25 | C19 | H21 | 126.0° | 123.6° |
| O13 | C25 | C19 | N3 | 66.5° | 86.3° |
| O13 | C25 | C19 | H18 | 56.6° | 36.6° |
| O13 | C25 | C26 | H22 | 51.8° | 20.4° |
| C25 | C19 | N3 | H18 | 122.6° | 122.9° |
| C25 | C19 | N3 | C24 | 142.5° | 87.2° |
| C25 | C19 | N3 | C20 | 38.5° | 92.8° |
| C19 | C25 | C26 | H22 | 69.2° | 97.8° |
| C19 | C25 | O13 | H38 | 69.8° | 61.4° |
| C19 | N3 | C24 | N7 | 1.0° | 0.3° |
| C19 | N3 | C24 | C20 | 179.1° | 180.0° |
| C19 | N3 | C24 | C21 | 179.3° | 179.7° |
| C19 | N3 | C20 | N4 | 179.2° | 180.0° |
| C19 | N3 | C20 | H19 | 0.7° | 0.2° |
| N3 | C19 | C25 | H21 | 59.5° | 37.3° |
| O3 | C11 | N2 | C10 | 5.1° | 5.0° |
| O3 | C11 | C12 | H6 | 0.5° | 134.5° |
| O3 | C11 | N2 | H34 | 174.9° | 175.0° |
| C11 | N2 | C10 | H34 | 180.0° | 179.9° |
| C11 | N2 | C10 | C9 | 113.8° | 180.0° |
| C11 | N2 | C10 | H4 | 6.7° | 60.0° |
| C11 | N2 | C10 | H5 | 125.7° | 60.0° |
| N2 | C11 | C12 | H6 | 178.7° | 45.5° |
| N7 | C24 | N3 | C21 | 179.7° | 179.4° |
| N7 | C24 | N3 | C20 | 179.9° | 179.7° |
| C24 | N7 | C23 | N6 | 0.2° | 0.7° |
| N7 | C24 | C21 | N4 | 179.9° | 180.0° |
| N7 | C24 | C21 | C22 | 0.2° | 0.4° |
| C24 | N7 | C23 | H20 | 179.8° | 179.9° |
| C23 | N7 | C24 | N3 | 179.7° | 179.2° |
| C23 | N7 | C24 | C21 | 0.0° | 0.2° |
| N7 | C23 | N6 | H20 | 180.0° | 179.4° |
| N7 | C23 | N6 | C22 | 0.3° | 0.7° |
| C24 | N3 | C20 | N4 | 0.1° | 0.1° |
| N3 | C24 | C21 | N4 | 0.2° | 0.4° |
| N3 | C24 | C21 | C22 | 179.9° | 179.9° |
| C24 | N3 | C19 | H18 | 94.8° | 35.7° |
| C24 | N3 | C20 | H19 | 179.9° | 179.8° |
| C20 | N3 | C24 | C21 | 0.2° | 0.3° |
| N3 | C20 | N4 | H19 | 180.0° | 179.8° |
| N3 | C20 | N4 | C21 | 0.0° | 0.2° |
| C20 | N3 | C19 | H18 | 84.1° | 144.3° |
| N2 | C10 | C9 | H4 | 120.5° | 120.0° |
| N2 | C10 | C9 | H5 | 120.5° | 120.0° |
| N2 | C10 | C9 | C8 | 174.2° | 180.0° |
| N2 | C10 | H4 | H5 | 118.4° | 120.0° |
| N2 | C10 | C9 | H31 | 54.2° | 60.0° |
| N2 | C10 | C9 | H32 | 65.8° | 60.0° |
| C24 | C21 | N4 | C20 | 0.2° | 0.4° |
| C24 | C21 | N4 | C22 | 179.9° | 179.6° |
| C24 | C21 | C22 | N6 | 0.1° | 0.4° |
| C24 | C21 | C22 | N5 | 179.8° | 179.5° |
| C23 | N6 | C22 | C21 | 0.2° | 0.1° |
| C23 | N6 | C22 | N5 | 180.0° | 180.0° |
| C20 | N4 | C21 | C22 | 180.0° | 180.0° |
| N4 | C21 | C22 | N6 | 179.9° | 179.9° |
| N4 | C21 | C22 | N5 | 0.1° | 0.0° |
| C21 | N4 | C20 | H19 | 180.0° | 179.9° |
| C21 | C22 | N6 | N5 | 179.9° | 179.9° |
| C21 | C22 | N5 | H35 | 179.8° | 0.1° |
| C21 | C22 | N5 | H36 | 59.9° | 180.0° |
| C22 | N6 | C23 | H20 | 179.7° | 179.9° |
| N6 | C22 | N5 | H35 | 0.0° | 180.0° |
| N6 | C22 | N5 | H36 | 120.0° | 0.1° |
| C10 | C9 | C8 | H31 | 120.0° | 120.0° |
| C10 | C9 | C8 | H32 | 120.0° | 119.9° |
| C10 | C9 | C8 | N1 | 123.5° | 180.0° |
| C10 | C9 | C8 | O2 | 55.4° | 0.0° |
| C9 | C10 | H4 | H5 | 118.4° | 120.0° |
| C10 | C9 | H31 | H32 | 120.0° | 120.0° |
| C9 | C10 | N2 | H34 | 66.2° | 0.0° |
| C22 | N5 | H35 | H36 | 120.0° | 179.9° |
| C9 | C8 | N1 | O2 | 178.9° | 180.0° |
| C9 | C8 | N1 | C7 | 168.4° | 180.0° |
| C8 | C9 | C10 | H4 | 65.3° | 60.0° |
| C8 | C9 | C10 | H5 | 53.7° | 60.0° |
| C8 | C9 | H31 | H32 | 120.0° | 120.1° |
| C9 | C8 | N1 | H33 | 11.6° | 0.0° |
| C8 | N1 | C7 | H33 | 180.0° | 180.0° |
| C8 | N1 | C7 | C6 | 105.7° | 180.0° |
| C8 | N1 | C7 | H29 | 14.8° | 60.0° |
| C8 | N1 | C7 | H30 | 133.8° | 60.0° |
| N1 | C8 | C9 | H31 | 3.5° | 60.0° |
| N1 | C8 | C9 | H32 | 116.5° | 60.0° |
| O2 | C8 | N1 | C7 | 10.5° | 0.0° |
| O2 | C8 | C9 | H31 | 175.4° | 120.0° |
| O2 | C8 | C9 | H32 | 64.6° | 119.9° |
| O2 | C8 | N1 | H33 | 169.5° | 179.9° |
| N1 | C7 | C6 | H29 | 120.5° | 120.0° |
| N1 | C7 | C6 | H30 | 120.5° | 120.0° |
| N1 | C7 | C6 | S1 | 60.0° | 180.0° |
| N1 | C7 | C6 | H27 | 60.8° | 60.0° |
| N1 | C7 | C6 | H28 | 179.2° | 60.0° |
| N1 | C7 | H29 | H30 | 118.4° | 120.0° |
| C7 | C6 | S1 | H27 | 120.8° | 120.0° |
| C7 | C6 | S1 | H28 | 120.8° | 120.1° |
| C7 | C6 | S1 | C5 | 172.0° | 180.0° |
| C7 | C6 | H27 | H28 | 117.5° | 120.0° |
| C6 | C7 | H29 | H30 | 118.5° | 120.0° |
| C6 | C7 | N1 | H33 | 74.3° | 0.0° |
| C6 | S1 | C5 | C4 | 177.2° | 180.0° |
| C6 | S1 | C5 | O1 | 3.0° | 0.0° |
| S1 | C6 | H27 | H28 | 117.6° | 120.0° |
| S1 | C6 | C7 | H29 | 179.5° | 60.0° |
| S1 | C6 | C7 | H30 | 60.5° | 60.0° |
| S1 | C5 | C4 | O1 | 179.9° | 180.0° |
| S1 | C5 | C4 | C2 | 179.9° | 179.9° |
| S1 | C5 | C4 | H26 | 0.1° | 0.0° |
| C5 | S1 | C6 | H27 | 67.2° | 60.0° |
| C5 | S1 | C6 | H28 | 51.2° | 60.0° |
| C5 | C4 | C2 | H26 | 180.0° | 179.9° |
| C5 | C4 | C2 | C1 | 179.9° | 0.1° |
| C5 | C4 | C2 | C3 | 0.0° | 180.0° |
| C2 | C4 | C5 | O1 | 0.2° | 0.1° |
| C4 | C2 | C1 | C3 | 180.0° | 179.9° |
| C4 | C2 | C1 | H1 | 180.0° | 179.9° |
| C4 | C2 | C1 | H2 | 60.0° | 60.0° |
| C4 | C2 | C1 | H3 | 60.0° | 60.0° |
| C4 | C2 | C3 | H23 | 180.0° | 90.1° |
| C4 | C2 | C3 | H24 | 60.0° | 30.0° |
| C4 | C2 | C3 | H25 | 60.0° | 150.0° |
| O1 | C5 | C4 | H26 | 179.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H23 | 0.0° | 90.0° |
| C1 | C2 | C3 | H24 | 120.0° | 150.0° |
| C1 | C2 | C3 | H25 | 120.0° | 29.9° |
| C1 | C2 | C4 | H26 | 0.0° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 0.0° |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H23 | H24 | 120.0° | 120.1° |
| C2 | C3 | H23 | H25 | 120.1° | 120.0° |
| C2 | C3 | H24 | H25 | 120.0° | 120.0° |
| C3 | C2 | C4 | H26 | 180.0° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C9 | H31 | 174.7° | 60.0° |
| H4 | C10 | C9 | H32 | 54.7° | 180.0° |
| H4 | C10 | N2 | H34 | 173.2° | 119.9° |
| H5 | C10 | C9 | H31 | 66.3° | 180.0° |
| H5 | C10 | C9 | H32 | 173.7° | 60.0° |
| H5 | C10 | N2 | H34 | 54.3° | 120.1° |
| H6 | C12 | O4 | H41 | 64.3° | 180.0° |
| H7 | C14 | H8 | H9 | 120.0° | 120.1° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H15 | C17 | C18 | H17 | 79.4° | 174.1° |
| H16 | C17 | C18 | H17 | 161.0° | 66.0° |
| H17 | C18 | C26 | H22 | 25.8° | 1.0° |
| H18 | C19 | C25 | H21 | 177.4° | 160.1° |
| H21 | C25 | C26 | H22 | 177.3° | 143.9° |
| H21 | C25 | O13 | H38 | 55.3° | 62.2° |
| H23 | C3 | H24 | H25 | 119.9° | 119.9° |
| H27 | C6 | C7 | H29 | 59.7° | 60.0° |
| H27 | C6 | C7 | H30 | 178.7° | 180.0° |
| H28 | C6 | C7 | H29 | 58.7° | 180.0° |
| H28 | C6 | C7 | H30 | 60.3° | 60.1° |
| H29 | C7 | N1 | H33 | 165.2° | 120.0° |
| H30 | C7 | N1 | H33 | 46.2° | 120.0° |
