52O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| O6 | P1 | doub | 1.48Å | 1.53Å | |
| O3 | C2 | sing | 1.43Å | 1.42Å | |
| O5 | P1 | sing | 1.61Å | 1.53Å | |
| C6 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | N5 | sing | 1.38Å | 1.34Å | |
| C12 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.54Å | 1.53Å | |
| C2 | C1 | sing | 1.55Å | 1.53Å | |
| P1 | O9 | sing | 1.61Å | 1.49Å | |
| P1 | O2 | sing | 1.61Å | 1.61Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | O1 | sing | 1.44Å | 1.42Å | |
| C8 | N2 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C3 | sing | 1.55Å | 1.52Å | |
| O1 | C3 | sing | 1.44Å | 1.44Å | |
| N2 | C7 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O4 | sing | 1.43Å | 1.44Å | |
| O4 | P2 | sing | 1.61Å | 1.59Å | |
| O12 | P2 | doub | 1.48Å | 1.48Å | |
| P2 | O7 | sing | 1.61Å | 1.59Å | |
| P2 | O10 | sing | 1.61Å | 1.53Å | |
| O7 | P3 | sing | 1.61Å | 1.59Å | |
| P3 | O13 | doub | 1.48Å | 1.52Å | |
| P3 | O14 | sing | 1.61Å | 1.48Å | |
| P3 | O8 | sing | 1.61Å | 1.59Å | |
| O8 | C11 | sing | 1.43Å | 1.43Å | |
| C13 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | O11 | sing | 1.43Å | 1.42Å | |
| C10 | C16 | sing | 1.51Å | 1.52Å | |
| O15 | C16 | doub | 1.21Å | 1.23Å | |
| C16 | N6 | sing | 1.35Å | 1.33Å | |
| N6 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| O16 | C19 | doub | 1.21Å | 1.23Å | |
| C19 | N7 | sing | 1.35Å | 1.33Å | |
| N7 | C20 | sing | 1.46Å | 1.45Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C22 | sing | 1.71Å | 1.76Å | |
| O17 | C22 | doub | 1.21Å | 1.20Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | C26 | sing | 1.53Å | 1.51Å | |
| C23 | C25 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| O9 | H17 | sing | 0.97Å | 0.95Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| O10 | H23 | sing | 0.97Å | 0.95Å | |
| O14 | H24 | sing | 0.97Å | 0.95Å | |
| O11 | H25 | sing | 0.97Å | 0.95Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C15 | N4 | 129.0° | 122.5° |
| C15 | N3 | C6 | 110.9° | 120.7° |
| N3 | C15 | H16 | 115.5° | 118.8° |
| C15 | N4 | C12 | 118.7° | 121.1° |
| N4 | C15 | H16 | 115.5° | 118.7° |
| N3 | C6 | C8 | 126.8° | 119.1° |
| N3 | C6 | N1 | 127.5° | 134.9° |
| N4 | C12 | N5 | 118.5° | 120.7° |
| N4 | C12 | C8 | 117.7° | 118.5° |
| O6 | P1 | O5 | 108.6° | 109.5° |
| O6 | P1 | O9 | 112.7° | 109.5° |
| O6 | P1 | O2 | 106.1° | 109.4° |
| O3 | C2 | C4 | 110.2° | 110.5° |
| O3 | C2 | C1 | 111.1° | 110.5° |
| C2 | O3 | H1 | 109.5° | 114.0° |
| O3 | C2 | H19 | 112.5° | 110.4° |
| O5 | P1 | O9 | 112.7° | 109.5° |
| O5 | P1 | O2 | 106.4° | 109.5° |
| P1 | O5 | H6 | 109.5° | 114.0° |
| C8 | C6 | N1 | 105.7° | 106.0° |
| C6 | C8 | C12 | 116.9° | 118.2° |
| C6 | C8 | N2 | 110.7° | 107.1° |
| C6 | N1 | C4 | 127.4° | 126.3° |
| C6 | N1 | C7 | 105.7° | 107.5° |
| N5 | C12 | C8 | 123.8° | 120.8° |
| C12 | N5 | H20 | 109.5° | 120.0° |
| C12 | N5 | H21 | 109.5° | 120.0° |
| C12 | C8 | N2 | 132.3° | 134.7° |
| C4 | C2 | C1 | 100.6° | 104.1° |
| C2 | C4 | N1 | 114.4° | 110.4° |
| C2 | C4 | O1 | 107.2° | 104.8° |
| C2 | C4 | H2 | 108.1° | 110.5° |
| C4 | C2 | H19 | 110.9° | 110.5° |
| C2 | C1 | O2 | 111.4° | 110.5° |
| C2 | C1 | C3 | 102.6° | 104.0° |
| C2 | C1 | H18 | 111.6° | 110.7° |
| C1 | C2 | H19 | 110.9° | 110.6° |
| O9 | P1 | O2 | 109.9° | 109.4° |
| P1 | O9 | H17 | 109.5° | 114.0° |
| P1 | O2 | C1 | 127.8° | 123.0° |
| N1 | C4 | O1 | 108.4° | 110.4° |
| C4 | N1 | C7 | 126.9° | 126.2° |
| N1 | C4 | H2 | 109.0° | 110.3° |
| C4 | O1 | C3 | 110.2° | 105.3° |
| O1 | C4 | H2 | 109.6° | 110.3° |
| C8 | N2 | C7 | 103.7° | 109.5° |
| N1 | C7 | N2 | 114.1° | 109.9° |
| N1 | C7 | H5 | 122.9° | 125.0° |
| O2 | C1 | C3 | 105.9° | 110.5° |
| O2 | C1 | H18 | 113.0° | 110.5° |
| C1 | C3 | O1 | 104.6° | 104.8° |
| C1 | C3 | C5 | 115.5° | 110.4° |
| C3 | C1 | H18 | 111.7° | 110.5° |
| C1 | C3 | H22 | 108.6° | 110.4° |
| O1 | C3 | C5 | 109.6° | 110.3° |
| O1 | C3 | H22 | 109.6° | 110.4° |
| N2 | C7 | H5 | 123.0° | 125.0° |
| C3 | C5 | O4 | 109.0° | 109.5° |
| C3 | C5 | H3 | 109.6° | 109.5° |
| C3 | C5 | H4 | 109.6° | 109.4° |
| C5 | C3 | H22 | 108.8° | 110.4° |
| C5 | O4 | P2 | 121.7° | 123.0° |
| O4 | C5 | H3 | 109.6° | 109.5° |
| O4 | C5 | H4 | 109.6° | 109.4° |
| O4 | P2 | O12 | 113.5° | 109.5° |
| O4 | P2 | O7 | 107.7° | 109.4° |
| O4 | P2 | O10 | 108.4° | 109.5° |
| O12 | P2 | O7 | 109.8° | 109.4° |
| O12 | P2 | O10 | 109.9° | 109.5° |
| O7 | P2 | O10 | 107.4° | 109.5° |
| P2 | O7 | P3 | 131.7° | 134.0° |
| P2 | O10 | H23 | 109.5° | 114.0° |
| O7 | P3 | O13 | 107.8° | 109.5° |
| O7 | P3 | O14 | 109.9° | 109.5° |
| O7 | P3 | O8 | 107.7° | 109.5° |
| O13 | P3 | O14 | 110.4° | 109.5° |
| O13 | P3 | O8 | 107.2° | 109.5° |
| O14 | P3 | O8 | 113.7° | 109.5° |
| P3 | O14 | H24 | 109.5° | 114.0° |
| P3 | O8 | C11 | 119.4° | 123.0° |
| O8 | C11 | C9 | 110.2° | 109.5° |
| O8 | C11 | H8 | 109.3° | 109.4° |
| O8 | C11 | H9 | 109.3° | 109.5° |
| C13 | C9 | C11 | 108.5° | 109.4° |
| C13 | C9 | C14 | 109.1° | 109.5° |
| C13 | C9 | C10 | 109.8° | 109.4° |
| C9 | C13 | H10 | 109.5° | 109.5° |
| C9 | C13 | H11 | 109.5° | 109.5° |
| C9 | C13 | H12 | 109.5° | 109.4° |
| C11 | C9 | C14 | 108.6° | 109.5° |
| C11 | C9 | C10 | 111.2° | 109.5° |
| C9 | C11 | H8 | 109.3° | 109.5° |
| C9 | C11 | H9 | 109.3° | 109.4° |
| C14 | C9 | C10 | 109.7° | 109.5° |
| C9 | C14 | H13 | 109.5° | 109.5° |
| C9 | C14 | H14 | 109.5° | 109.5° |
| C9 | C14 | H15 | 109.4° | 109.5° |
| C9 | C10 | O11 | 109.0° | 109.5° |
| C9 | C10 | C16 | 112.9° | 109.4° |
| C9 | C10 | H7 | 107.8° | 109.5° |
| O11 | C10 | C16 | 109.5° | 109.4° |
| O11 | C10 | H7 | 109.5° | 109.5° |
| C10 | O11 | H25 | 109.5° | 114.0° |
| C10 | C16 | O15 | 120.4° | 120.0° |
| C10 | C16 | N6 | 116.3° | 120.0° |
| C16 | C10 | H7 | 108.1° | 109.4° |
| O15 | C16 | N6 | 123.3° | 120.1° |
| C16 | N6 | C17 | 122.9° | 120.0° |
| C16 | N6 | H26 | 118.5° | 120.1° |
| N6 | C17 | C18 | 111.0° | 109.4° |
| C17 | N6 | H26 | 118.5° | 120.0° |
| N6 | C17 | H27 | 109.1° | 109.5° |
| N6 | C17 | H28 | 109.1° | 109.5° |
| C17 | C18 | C19 | 112.7° | 109.4° |
| C18 | C17 | H27 | 109.1° | 109.5° |
| C18 | C17 | H28 | 109.1° | 109.4° |
| C17 | C18 | H29 | 108.7° | 109.5° |
| C17 | C18 | H30 | 108.6° | 109.5° |
| C18 | C19 | O16 | 121.7° | 120.0° |
| C18 | C19 | N7 | 115.4° | 120.0° |
| C19 | C18 | H29 | 108.7° | 109.5° |
| C19 | C18 | H30 | 108.7° | 109.5° |
| O16 | C19 | N7 | 122.9° | 120.0° |
| C19 | N7 | C20 | 123.6° | 120.0° |
| C19 | N7 | H31 | 118.2° | 120.0° |
| N7 | C20 | C21 | 108.6° | 109.4° |
| C20 | N7 | H31 | 118.2° | 120.0° |
| N7 | C20 | H32 | 109.7° | 109.6° |
| N7 | C20 | H33 | 109.7° | 109.4° |
| C20 | C21 | S1 | 115.6° | 109.5° |
| C21 | C20 | H32 | 109.7° | 109.5° |
| C21 | C20 | H33 | 109.7° | 109.4° |
| C20 | C21 | H34 | 107.9° | 109.5° |
| C20 | C21 | H35 | 107.9° | 109.5° |
| C21 | S1 | C22 | 101.0° | 100.0° |
| S1 | C21 | H34 | 107.9° | 109.5° |
| S1 | C21 | H35 | 107.9° | 109.4° |
| S1 | C22 | O17 | 123.0° | 120.0° |
| S1 | C22 | C23 | 113.2° | 120.0° |
| O17 | C22 | C23 | 123.8° | 120.0° |
| C22 | C23 | C26 | 109.4° | 109.5° |
| C22 | C23 | C25 | 109.8° | 109.5° |
| C22 | C23 | C24 | 110.3° | 109.4° |
| C26 | C23 | C25 | 109.3° | 109.5° |
| C26 | C23 | C24 | 109.3° | 109.5° |
| C23 | C26 | H42 | 109.5° | 109.5° |
| C23 | C26 | H43 | 109.5° | 109.5° |
| C23 | C26 | H44 | 109.4° | 109.5° |
| C25 | C23 | C24 | 108.7° | 109.5° |
| C23 | C25 | H39 | 109.5° | 109.4° |
| C23 | C25 | H40 | 109.5° | 109.5° |
| C23 | C25 | H41 | 109.5° | 109.5° |
| C23 | C24 | H36 | 109.5° | 109.5° |
| C23 | C24 | H37 | 109.5° | 109.5° |
| C23 | C24 | H38 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.4° |
| H20 | N5 | H21 | 109.5° | 120.0° |
| H27 | C17 | H28 | 109.4° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H32 | C20 | H33 | 109.4° | 109.5° |
| H34 | C21 | H35 | 109.5° | 109.5° |
| H36 | C24 | H37 | 109.5° | 109.5° |
| H36 | C24 | H38 | 109.5° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H39 | C25 | H41 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.4° | 109.4° |
| H42 | C26 | H43 | 109.5° | 109.5° |
| H42 | C26 | H44 | 109.5° | 109.4° |
| H43 | C26 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C15 | N4 | H16 | 180.0° | 179.6° |
| N3 | C15 | N4 | C12 | 0.0° | 0.7° |
| C15 | N3 | C6 | C8 | 0.1° | 0.1° |
| C15 | N3 | C6 | N1 | 179.8° | 179.7° |
| N4 | C15 | N3 | C6 | 0.1° | 0.4° |
| C15 | N4 | C12 | N5 | 179.4° | 179.6° |
| C15 | N4 | C12 | C8 | 0.2° | 0.4° |
| N3 | C6 | C8 | N1 | 179.8° | 179.7° |
| N3 | C6 | C8 | C12 | 0.3° | 0.3° |
| N3 | C6 | N1 | C4 | 1.4° | 0.3° |
| N3 | C6 | C8 | N2 | 179.8° | 179.8° |
| N3 | C6 | N1 | C7 | 179.8° | 179.7° |
| C6 | N3 | C15 | H16 | 179.9° | 180.0° |
| N4 | C12 | C8 | C6 | 0.4° | 0.0° |
| N4 | C12 | N5 | C8 | 179.6° | 180.0° |
| N4 | C12 | C8 | N2 | 179.8° | 180.0° |
| C12 | N4 | C15 | H16 | 180.0° | 179.7° |
| N4 | C12 | N5 | H20 | 0.0° | 180.0° |
| N4 | C12 | N5 | H21 | 120.0° | 0.1° |
| O6 | P1 | O5 | O9 | 125.6° | 120.1° |
| O6 | P1 | O5 | O2 | 113.8° | 120.0° |
| O6 | P1 | O9 | O2 | 118.1° | 120.0° |
| O6 | P1 | O2 | C1 | 83.4° | 55.0° |
| O6 | P1 | O5 | H6 | 0.0° | 60.0° |
| O6 | P1 | O9 | H17 | 0.0° | 180.0° |
| O3 | C2 | C4 | C1 | 117.4° | 118.6° |
| O3 | C2 | C4 | H19 | 125.2° | 122.5° |
| O3 | C2 | C1 | H19 | 125.9° | 122.6° |
| O3 | C2 | C4 | N1 | 151.6° | 98.6° |
| O3 | C2 | C4 | O1 | 88.2° | 142.6° |
| O3 | C2 | C1 | O2 | 33.5° | 0.0° |
| O3 | C2 | C1 | C3 | 79.4° | 118.6° |
| O3 | C2 | C4 | H2 | 29.9° | 23.7° |
| O3 | C2 | C1 | H18 | 160.9° | 122.7° |
| O5 | P1 | O9 | O2 | 118.5° | 120.0° |
| O5 | P1 | O2 | C1 | 32.2° | 175.0° |
| O5 | P1 | O9 | H17 | 123.4° | 59.9° |
| C6 | C8 | C12 | N5 | 179.3° | 179.9° |
| C6 | C8 | C12 | N2 | 179.9° | 179.9° |
| C8 | C6 | N1 | C4 | 178.5° | 180.0° |
| C8 | C6 | N1 | C7 | 0.3° | 0.0° |
| C6 | C8 | N2 | C7 | 0.2° | 0.1° |
| N1 | C6 | C8 | C12 | 179.5° | 180.0° |
| C6 | N1 | C4 | C2 | 74.3° | 88.2° |
| C6 | N1 | C4 | C7 | 178.5° | 180.0° |
| C6 | N1 | C4 | O1 | 166.2° | 156.4° |
| N1 | C6 | C8 | N2 | 0.4° | 0.1° |
| C6 | N1 | C7 | N2 | 0.2° | 0.0° |
| C6 | N1 | C4 | H2 | 46.9° | 34.2° |
| C6 | N1 | C7 | H5 | 179.8° | 180.0° |
| N5 | C12 | C8 | N2 | 0.6° | 0.0° |
| C12 | N5 | H20 | H21 | 120.0° | 179.9° |
| C12 | C8 | N2 | C7 | 179.7° | 180.0° |
| C8 | C12 | N5 | H20 | 179.6° | 0.0° |
| C8 | C12 | N5 | H21 | 59.6° | 179.9° |
| C4 | C2 | C1 | H19 | 117.4° | 118.7° |
| C2 | C4 | N1 | O1 | 119.6° | 115.4° |
| C2 | C4 | N1 | H2 | 121.1° | 122.4° |
| C2 | C4 | O1 | H2 | 117.1° | 118.9° |
| C2 | C4 | N1 | C7 | 107.2° | 91.8° |
| C4 | C2 | C1 | O2 | 150.3° | 118.6° |
| C4 | C2 | C1 | C3 | 37.3° | 0.0° |
| C2 | C4 | O1 | C3 | 8.9° | 40.5° |
| C4 | C2 | O3 | H1 | 168.5° | 61.4° |
| C4 | C2 | C1 | H18 | 82.4° | 118.7° |
| C2 | C1 | O2 | P1 | 47.5° | 125.4° |
| C1 | C2 | C4 | N1 | 91.0° | 142.8° |
| C1 | C2 | C4 | O1 | 29.2° | 23.9° |
| C2 | C1 | O2 | C3 | 110.9° | 114.6° |
| C2 | C1 | O2 | H18 | 126.6° | 122.8° |
| C2 | C1 | C3 | H18 | 119.7° | 118.8° |
| C2 | C1 | C3 | O1 | 33.4° | 24.0° |
| C2 | C1 | C3 | C5 | 154.0° | 142.8° |
| C1 | C2 | O3 | H1 | 57.8° | 176.1° |
| C1 | C2 | C4 | H2 | 147.3° | 94.9° |
| C2 | C1 | C3 | H22 | 83.6° | 94.8° |
| O9 | P1 | O2 | C1 | 154.5° | 65.0° |
| O9 | P1 | O5 | H6 | 125.6° | 60.1° |
| P1 | O2 | C1 | C3 | 158.4° | 120.0° |
| O2 | P1 | O5 | H6 | 113.8° | 180.0° |
| O2 | P1 | O9 | H17 | 118.1° | 60.1° |
| P1 | O2 | C1 | H18 | 79.1° | 2.6° |
| N1 | C4 | O1 | H2 | 118.9° | 122.2° |
| N1 | C4 | O1 | C3 | 115.1° | 159.3° |
| C4 | N1 | C7 | N2 | 178.6° | 180.0° |
| C4 | N1 | C7 | H5 | 1.4° | 0.1° |
| N1 | C4 | C2 | H19 | 26.3° | 24.0° |
| O1 | C4 | N1 | C7 | 12.4° | 23.6° |
| C4 | O1 | C3 | C1 | 15.5° | 40.5° |
| C4 | O1 | C3 | C5 | 139.9° | 159.3° |
| O1 | C4 | C2 | H19 | 146.6° | 94.9° |
| C4 | O1 | C3 | H22 | 100.8° | 78.4° |
| C8 | N2 | C7 | N1 | 0.0° | 0.0° |
| C8 | N2 | C7 | H5 | 180.0° | 180.0° |
| N1 | C7 | N2 | H5 | 180.0° | 179.9° |
| C7 | N1 | C4 | H2 | 131.7° | 145.8° |
| O2 | C1 | C3 | H18 | 123.3° | 122.5° |
| O2 | C1 | C3 | O1 | 150.4° | 142.6° |
| O2 | C1 | C3 | C5 | 89.1° | 98.6° |
| O2 | C1 | C2 | H19 | 92.4° | 122.6° |
| O2 | C1 | C3 | H22 | 33.4° | 23.8° |
| C1 | C3 | O1 | C5 | 124.5° | 118.8° |
| C1 | C3 | O1 | H22 | 116.3° | 118.9° |
| C1 | C3 | C5 | H22 | 122.4° | 122.4° |
| C1 | C3 | C5 | O4 | 62.1° | 175.0° |
| C1 | C3 | C5 | H3 | 178.0° | 64.9° |
| C1 | C3 | C5 | H4 | 57.9° | 55.1° |
| C3 | C1 | C2 | H19 | 154.7° | 118.8° |
| O1 | C3 | C5 | H22 | 119.8° | 122.3° |
| O1 | C3 | C5 | O4 | 55.7° | 69.7° |
| C3 | O1 | C4 | H2 | 126.0° | 78.4° |
| O1 | C3 | C5 | H3 | 64.2° | 50.4° |
| O1 | C3 | C5 | H4 | 175.7° | 170.4° |
| O1 | C3 | C1 | H18 | 86.3° | 94.8° |
| C3 | C5 | O4 | H3 | 120.0° | 120.1° |
| C3 | C5 | O4 | H4 | 119.9° | 119.9° |
| C3 | C5 | O4 | P2 | 150.8° | 179.9° |
| C3 | C5 | H3 | H4 | 120.2° | 119.9° |
| C5 | C3 | C1 | H18 | 34.3° | 23.9° |
| C5 | O4 | P2 | O12 | 104.4° | 55.0° |
| C5 | O4 | P2 | O7 | 133.8° | 174.9° |
| C5 | O4 | P2 | O10 | 18.0° | 65.0° |
| O4 | C5 | H3 | H4 | 120.2° | 120.0° |
| O4 | C5 | C3 | H22 | 175.6° | 52.6° |
| O4 | P2 | O12 | O7 | 120.6° | 120.0° |
| O4 | P2 | O12 | O10 | 121.5° | 120.0° |
| O4 | P2 | O7 | O10 | 116.5° | 120.0° |
| O4 | P2 | O7 | P3 | 136.6° | 160.0° |
| P2 | O4 | C5 | H3 | 89.2° | 60.0° |
| P2 | O4 | C5 | H4 | 30.9° | 60.1° |
| O4 | P2 | O10 | H23 | 124.5° | 60.0° |
| O12 | P2 | O7 | O10 | 119.4° | 120.0° |
| O12 | P2 | O7 | P3 | 99.3° | 40.0° |
| O12 | P2 | O10 | H23 | 0.0° | 180.0° |
| P2 | O7 | P3 | O13 | 172.7° | 40.0° |
| P2 | O7 | P3 | O14 | 52.4° | 80.0° |
| P2 | O7 | P3 | O8 | 72.0° | 160.0° |
| O7 | P2 | O10 | H23 | 119.4° | 60.0° |
| O10 | P2 | O7 | P3 | 20.1° | 80.0° |
| O7 | P3 | O13 | O14 | 120.0° | 120.0° |
| O7 | P3 | O13 | O8 | 115.6° | 120.0° |
| O7 | P3 | O14 | O8 | 120.8° | 120.0° |
| O7 | P3 | O8 | C11 | 103.0° | 175.0° |
| O7 | P3 | O14 | H24 | 118.8° | 60.0° |
| O13 | P3 | O14 | O8 | 120.5° | 120.0° |
| O13 | P3 | O8 | C11 | 141.3° | 55.0° |
| O13 | P3 | O14 | H24 | 0.0° | 180.0° |
| O14 | P3 | O8 | C11 | 19.0° | 65.0° |
| P3 | O8 | C11 | C9 | 178.2° | 180.0° |
| P3 | O8 | C11 | H8 | 61.7° | 60.1° |
| P3 | O8 | C11 | H9 | 58.1° | 60.0° |
| O8 | P3 | O14 | H24 | 120.4° | 60.0° |
| O8 | C11 | C9 | C13 | 94.0° | 60.0° |
| O8 | C11 | C9 | H8 | 120.1° | 120.0° |
| O8 | C11 | C9 | H9 | 120.1° | 120.1° |
| O8 | C11 | C9 | C14 | 24.4° | 60.0° |
| O8 | C11 | C9 | C10 | 145.1° | 180.0° |
| O8 | C11 | H8 | H9 | 119.7° | 120.1° |
| C13 | C9 | C11 | C14 | 118.4° | 120.0° |
| C13 | C9 | C11 | C10 | 120.8° | 119.9° |
| C13 | C9 | C14 | C10 | 120.3° | 120.0° |
| C13 | C9 | C10 | O11 | 45.8° | 54.3° |
| C13 | C9 | C10 | C16 | 167.6° | 174.2° |
| C13 | C9 | C10 | H7 | 73.0° | 65.8° |
| C13 | C9 | C11 | H8 | 145.8° | 180.0° |
| C13 | C9 | C11 | H9 | 26.1° | 60.0° |
| C9 | C13 | H10 | H11 | 120.0° | 120.0° |
| C9 | C13 | H10 | H12 | 120.0° | 120.0° |
| C9 | C13 | H11 | H12 | 120.0° | 120.0° |
| C13 | C9 | C14 | H13 | 180.0° | 173.6° |
| C13 | C9 | C14 | H14 | 60.0° | 53.5° |
| C13 | C9 | C14 | H15 | 60.0° | 66.4° |
| C11 | C9 | C14 | C10 | 121.7° | 120.0° |
| C11 | C9 | C10 | O11 | 165.9° | 65.7° |
| C11 | C9 | C10 | C16 | 72.3° | 54.3° |
| C11 | C9 | C10 | H7 | 47.1° | 174.2° |
| C9 | C11 | H8 | H9 | 119.7° | 120.0° |
| C11 | C9 | C13 | H10 | 180.0° | 56.6° |
| C11 | C9 | C13 | H11 | 60.0° | 63.4° |
| C11 | C9 | C13 | H12 | 60.0° | 176.6° |
| C11 | C9 | C14 | H13 | 61.9° | 53.6° |
| C11 | C9 | C14 | H14 | 178.1° | 66.4° |
| C11 | C9 | C14 | H15 | 58.1° | 173.6° |
| C14 | C9 | C10 | O11 | 74.1° | 174.3° |
| C14 | C9 | C10 | C16 | 47.8° | 65.7° |
| C14 | C9 | C10 | H7 | 167.1° | 54.2° |
| C14 | C9 | C11 | H8 | 95.7° | 60.0° |
| C14 | C9 | C11 | H9 | 144.5° | 180.0° |
| C14 | C9 | C13 | H10 | 61.9° | 63.4° |
| C14 | C9 | C13 | H11 | 178.1° | 176.6° |
| C14 | C9 | C13 | H12 | 58.1° | 56.6° |
| C9 | C14 | H13 | H14 | 120.0° | 120.1° |
| C9 | C14 | H13 | H15 | 120.0° | 120.0° |
| C9 | C14 | H14 | H15 | 120.0° | 120.0° |
| C9 | C10 | O11 | C16 | 123.9° | 119.9° |
| C9 | C10 | O11 | H7 | 117.7° | 120.1° |
| C9 | C10 | C16 | H7 | 119.2° | 120.0° |
| C9 | C10 | C16 | O15 | 68.6° | 111.9° |
| C9 | C10 | C16 | N6 | 112.2° | 68.2° |
| C10 | C9 | C11 | H8 | 25.0° | 60.1° |
| C10 | C9 | C11 | H9 | 94.7° | 59.9° |
| C10 | C9 | C13 | H10 | 58.3° | 176.6° |
| C10 | C9 | C13 | H11 | 61.7° | 56.5° |
| C10 | C9 | C13 | H12 | 178.3° | 63.5° |
| C10 | C9 | C14 | H13 | 59.8° | 66.4° |
| C10 | C9 | C14 | H14 | 60.3° | 173.5° |
| C10 | C9 | C14 | H15 | 179.8° | 53.6° |
| C9 | C10 | O11 | H25 | 180.0° | 59.9° |
| O11 | C10 | C16 | H7 | 119.3° | 120.0° |
| O11 | C10 | C16 | O15 | 169.8° | 8.1° |
| O11 | C10 | C16 | N6 | 9.4° | 171.8° |
| C10 | C16 | O15 | N6 | 179.1° | 179.9° |
| C10 | C16 | N6 | C17 | 174.1° | 175.6° |
| C16 | C10 | O11 | H25 | 56.1° | 60.0° |
| C10 | C16 | N6 | H26 | 5.9° | 4.4° |
| O15 | C16 | N6 | C17 | 5.0° | 4.5° |
| O15 | C16 | C10 | H7 | 50.5° | 128.1° |
| O15 | C16 | N6 | H26 | 175.0° | 175.6° |
| C16 | N6 | C17 | H26 | 180.0° | 180.0° |
| C16 | N6 | C17 | C18 | 137.9° | 180.0° |
| N6 | C16 | C10 | H7 | 128.6° | 51.8° |
| C16 | N6 | C17 | H27 | 101.9° | 60.0° |
| C16 | N6 | C17 | H28 | 17.6° | 60.0° |
| N6 | C17 | C18 | H27 | 120.3° | 120.0° |
| N6 | C17 | C18 | H28 | 120.2° | 119.9° |
| N6 | C17 | C18 | C19 | 167.8° | 180.0° |
| N6 | C17 | H27 | H28 | 119.3° | 120.0° |
| N6 | C17 | C18 | H29 | 71.7° | 60.0° |
| N6 | C17 | C18 | H30 | 47.3° | 60.0° |
| C17 | C18 | C19 | H29 | 120.5° | 120.0° |
| C17 | C18 | C19 | H30 | 120.4° | 120.0° |
| C17 | C18 | C19 | O16 | 1.2° | 0.0° |
| C17 | C18 | C19 | N7 | 178.4° | 180.0° |
| C18 | C17 | N6 | H26 | 42.1° | 0.0° |
| C18 | C17 | H27 | H28 | 119.3° | 120.0° |
| C17 | C18 | H29 | H30 | 118.5° | 120.0° |
| C18 | C19 | O16 | N7 | 179.6° | 180.0° |
| C18 | C19 | N7 | C20 | 177.1° | 180.0° |
| C19 | C18 | C17 | H27 | 47.5° | 60.0° |
| C19 | C18 | C17 | H28 | 72.0° | 60.1° |
| C19 | C18 | H29 | H30 | 118.5° | 120.0° |
| C18 | C19 | N7 | H31 | 2.9° | 0.1° |
| O16 | C19 | N7 | C20 | 2.5° | 0.1° |
| O16 | C19 | C18 | H29 | 119.3° | 120.0° |
| O16 | C19 | C18 | H30 | 121.7° | 120.0° |
| O16 | C19 | N7 | H31 | 177.5° | 180.0° |
| C19 | N7 | C20 | H31 | 180.0° | 179.9° |
| C19 | N7 | C20 | C21 | 172.4° | 180.0° |
| N7 | C19 | C18 | H29 | 61.1° | 59.9° |
| N7 | C19 | C18 | H30 | 57.9° | 60.1° |
| C19 | N7 | C20 | H32 | 52.5° | 60.0° |
| C19 | N7 | C20 | H33 | 67.7° | 60.1° |
| N7 | C20 | C21 | H32 | 119.9° | 120.1° |
| N7 | C20 | C21 | H33 | 119.9° | 119.9° |
| N7 | C20 | C21 | S1 | 179.4° | 179.9° |
| N7 | C20 | H32 | H33 | 120.4° | 120.0° |
| N7 | C20 | C21 | H34 | 59.7° | 59.9° |
| N7 | C20 | C21 | H35 | 58.5° | 60.1° |
| C20 | C21 | S1 | H34 | 120.9° | 120.0° |
| C20 | C21 | S1 | H35 | 120.9° | 120.0° |
| C20 | C21 | S1 | C22 | 178.5° | 180.0° |
| C21 | C20 | N7 | H31 | 7.6° | 0.1° |
| C21 | C20 | H32 | H33 | 120.4° | 120.0° |
| C20 | C21 | H34 | H35 | 117.2° | 120.1° |
| C21 | S1 | C22 | O17 | 0.3° | 0.1° |
| C21 | S1 | C22 | C23 | 179.9° | 180.0° |
| S1 | C21 | C20 | H32 | 59.5° | 60.0° |
| S1 | C21 | C20 | H33 | 60.7° | 60.0° |
| S1 | C21 | H34 | H35 | 117.2° | 119.9° |
| S1 | C22 | O17 | C23 | 179.8° | 179.9° |
| S1 | C22 | C23 | C26 | 110.2° | 180.0° |
| S1 | C22 | C23 | C25 | 9.7° | 59.9° |
| S1 | C22 | C23 | C24 | 129.4° | 60.0° |
| C22 | S1 | C21 | H34 | 57.6° | 60.0° |
| C22 | S1 | C21 | H35 | 60.6° | 60.0° |
| O17 | C22 | C23 | C26 | 69.6° | 0.0° |
| O17 | C22 | C23 | C25 | 170.5° | 120.0° |
| O17 | C22 | C23 | C24 | 50.7° | 120.1° |
| C22 | C23 | C26 | C25 | 120.2° | 120.0° |
| C22 | C23 | C26 | C24 | 120.9° | 120.0° |
| C22 | C23 | C25 | C24 | 120.8° | 119.9° |
| C22 | C23 | C24 | H36 | 180.0° | 60.0° |
| C22 | C23 | C24 | H37 | 60.0° | 180.0° |
| C22 | C23 | C24 | H38 | 60.0° | 60.0° |
| C22 | C23 | C25 | H39 | 180.0° | 60.1° |
| C22 | C23 | C25 | H40 | 60.0° | 180.0° |
| C22 | C23 | C25 | H41 | 60.0° | 60.0° |
| C22 | C23 | C26 | H42 | 180.0° | 60.0° |
| C22 | C23 | C26 | H43 | 60.0° | 180.0° |
| C22 | C23 | C26 | H44 | 60.0° | 60.0° |
| C26 | C23 | C25 | C24 | 119.3° | 120.0° |
| C26 | C23 | C24 | H36 | 59.7° | 180.0° |
| C26 | C23 | C24 | H37 | 179.7° | 60.0° |
| C26 | C23 | C24 | H38 | 60.3° | 60.0° |
| C26 | C23 | C25 | H39 | 60.0° | 60.0° |
| C26 | C23 | C25 | H40 | 60.0° | 60.0° |
| C26 | C23 | C25 | H41 | 179.9° | 179.9° |
| C23 | C26 | H42 | H43 | 120.0° | 120.0° |
| C23 | C26 | H42 | H44 | 120.0° | 120.0° |
| C23 | C26 | H43 | H44 | 120.0° | 120.0° |
| C25 | C23 | C24 | H36 | 59.6° | 59.9° |
| C25 | C23 | C24 | H37 | 60.5° | 60.0° |
| C25 | C23 | C24 | H38 | 179.5° | 180.0° |
| C23 | C25 | H39 | H40 | 120.0° | 120.0° |
| C23 | C25 | H39 | H41 | 120.0° | 120.1° |
| C23 | C25 | H40 | H41 | 120.0° | 120.0° |
| C25 | C23 | C26 | H42 | 59.8° | 180.0° |
| C25 | C23 | C26 | H43 | 179.8° | 60.0° |
| C25 | C23 | C26 | H44 | 60.3° | 60.0° |
| C23 | C24 | H36 | H37 | 120.0° | 120.0° |
| C23 | C24 | H36 | H38 | 120.0° | 120.0° |
| C23 | C24 | H37 | H38 | 120.0° | 120.0° |
| C24 | C23 | C25 | H39 | 59.2° | 180.0° |
| C24 | C23 | C25 | H40 | 179.2° | 60.0° |
| C24 | C23 | C25 | H41 | 60.8° | 59.9° |
| C24 | C23 | C26 | H42 | 59.1° | 60.0° |
| C24 | C23 | C26 | H43 | 60.9° | 60.0° |
| C24 | C23 | C26 | H44 | 179.1° | 180.0° |
| H1 | O3 | C2 | H19 | 67.2° | 61.2° |
| H2 | C4 | C2 | H19 | 95.3° | 146.3° |
| H3 | C5 | C3 | H22 | 55.6° | 172.7° |
| H4 | C5 | C3 | H22 | 64.5° | 67.3° |
| H7 | C10 | O11 | H25 | 62.3° | 180.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H18 | C1 | C2 | H19 | 34.9° | 0.0° |
| H18 | C1 | C3 | H22 | 156.7° | 146.3° |
| H26 | N6 | C17 | H27 | 78.1° | 120.0° |
| H26 | N6 | C17 | H28 | 162.4° | 120.0° |
| H27 | C17 | C18 | H29 | 168.0° | 180.0° |
| H27 | C17 | C18 | H30 | 73.0° | 59.9° |
| H28 | C17 | C18 | H29 | 48.5° | 60.0° |
| H28 | C17 | C18 | H30 | 167.5° | 180.0° |
| H31 | N7 | C20 | H32 | 127.5° | 120.0° |
| H31 | N7 | C20 | H33 | 112.3° | 120.0° |
| H32 | C20 | C21 | H34 | 179.6° | 180.0° |
| H32 | C20 | C21 | H35 | 61.4° | 60.0° |
| H33 | C20 | C21 | H34 | 60.2° | 60.0° |
| H33 | C20 | C21 | H35 | 178.4° | 180.0° |
| H36 | C24 | H37 | H38 | 120.0° | 120.1° |
| H39 | C25 | H40 | H41 | 120.0° | 120.0° |
| H42 | C26 | H43 | H44 | 120.0° | 120.0° |
