A1JCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C21 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C21 | sing | 1.38Å | 1.34Å | |
| C22 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
| N7 | C23 | doub | 1.33Å | 1.35Å | Aromatic |
| C20 | C23 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| C23 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C19 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| C18 | O14 | sing | 1.44Å | 1.43Å | |
| C18 | C24 | sing | 1.55Å | 1.53Å | |
| O14 | C17 | sing | 1.44Å | 1.46Å | |
| O15 | C24 | sing | 1.43Å | 1.41Å | |
| C24 | C25 | sing | 1.55Å | 1.53Å | |
| C17 | C25 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| O16 | C25 | sing | 1.43Å | 1.43Å | |
| O16 | P3 | sing | 1.61Å | 1.61Å | |
| O17 | P3 | doub | 1.48Å | 1.51Å | |
| C16 | O13 | sing | 1.43Å | 1.46Å | |
| O13 | P2 | sing | 1.61Å | 1.60Å | |
| O11 | P2 | doub | 1.48Å | 1.49Å | |
| O19 | P3 | sing | 1.61Å | 1.54Å | |
| P3 | O18 | sing | 1.61Å | 1.49Å | |
| P2 | O12 | sing | 1.61Å | 1.51Å | |
| P2 | O10 | sing | 1.61Å | 1.60Å | |
| O10 | P1 | sing | 1.61Å | 1.62Å | |
| O8 | P1 | doub | 1.48Å | 1.49Å | |
| P1 | O9 | sing | 1.61Å | 1.50Å | |
| P1 | O7 | sing | 1.61Å | 1.60Å | |
| O7 | C15 | sing | 1.43Å | 1.45Å | |
| C11 | O6 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C15 | C12 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| O5 | C10 | doub | 1.21Å | 1.24Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | O4 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C9 | sing | 1.46Å | 1.46Å | |
| C5 | S1 | sing | 1.81Å | 1.83Å | |
| S1 | C4 | sing | 1.71Å | 1.77Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | O3 | doub | 1.21Å | 1.21Å | |
| C4 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| O6 | H29 | sing | 0.97Å | 0.95Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| O9 | H36 | sing | 0.97Å | 0.95Å | |
| O12 | H37 | sing | 0.97Å | 0.95Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| N5 | H39 | sing | 0.97Å | 1.00Å | |
| O15 | H40 | sing | 0.97Å | 0.95Å | |
| O18 | H41 | sing | 0.97Å | 0.95Å | |
| O19 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N6 | C21 | 119.0° | 121.2° |
| N6 | C22 | N7 | 129.1° | 122.5° |
| N6 | C22 | H8 | 115.4° | 118.8° |
| N6 | C21 | N5 | 118.3° | 120.8° |
| N6 | C21 | C20 | 117.2° | 118.5° |
| N5 | C21 | C20 | 124.4° | 120.8° |
| C21 | N5 | H38 | 109.5° | 120.0° |
| C21 | N5 | H39 | 109.5° | 120.0° |
| C22 | N7 | C23 | 110.9° | 120.6° |
| N7 | C22 | H8 | 115.5° | 118.7° |
| C21 | C20 | C23 | 116.9° | 118.2° |
| C21 | C20 | N4 | 132.6° | 134.7° |
| N7 | C23 | C20 | 126.7° | 119.1° |
| N7 | C23 | N3 | 127.3° | 134.9° |
| C23 | C20 | N4 | 110.3° | 107.2° |
| C20 | C23 | N3 | 106.0° | 106.0° |
| C20 | N4 | C19 | 104.4° | 109.4° |
| C23 | N3 | C19 | 105.9° | 107.4° |
| C23 | N3 | C18 | 126.9° | 126.3° |
| N4 | C19 | N3 | 113.4° | 110.0° |
| N4 | C19 | H7 | 123.3° | 125.0° |
| C19 | N3 | C18 | 127.2° | 126.3° |
| N3 | C19 | H7 | 123.3° | 125.0° |
| N3 | C18 | O14 | 107.9° | 110.4° |
| N3 | C18 | C24 | 114.1° | 110.4° |
| N3 | C18 | H6 | 110.0° | 110.4° |
| O14 | C18 | C24 | 105.3° | 104.8° |
| C18 | O14 | C17 | 109.6° | 105.3° |
| O14 | C18 | H6 | 110.4° | 110.4° |
| C18 | C24 | O15 | 115.9° | 110.5° |
| C18 | C24 | C25 | 100.9° | 104.1° |
| C24 | C18 | H6 | 109.0° | 110.4° |
| C18 | C24 | H9 | 109.1° | 110.5° |
| O14 | C17 | C25 | 106.0° | 104.8° |
| O14 | C17 | C16 | 110.3° | 110.4° |
| O14 | C17 | H5 | 108.3° | 110.5° |
| O15 | C24 | C25 | 110.5° | 110.5° |
| O15 | C24 | H9 | 110.8° | 110.5° |
| C24 | O15 | H40 | 109.5° | 114.0° |
| C24 | C25 | C17 | 102.0° | 104.1° |
| C24 | C25 | O16 | 108.5° | 110.5° |
| C25 | C24 | H9 | 109.1° | 110.6° |
| C24 | C25 | H10 | 113.0° | 110.4° |
| C25 | C17 | C16 | 117.0° | 110.3° |
| C17 | C25 | O16 | 104.5° | 110.5° |
| C25 | C17 | H5 | 107.3° | 110.4° |
| C17 | C25 | H10 | 112.9° | 110.6° |
| C17 | C16 | O13 | 109.8° | 109.5° |
| C17 | C16 | H3 | 109.4° | 109.5° |
| C17 | C16 | H4 | 109.4° | 109.5° |
| C16 | C17 | H5 | 107.6° | 110.3° |
| C25 | O16 | P3 | 120.5° | 123.0° |
| O16 | C25 | H10 | 114.8° | 110.6° |
| O16 | P3 | O17 | 100.4° | 109.5° |
| O16 | P3 | O19 | 111.8° | 109.4° |
| O16 | P3 | O18 | 103.9° | 109.5° |
| O17 | P3 | O19 | 114.1° | 109.4° |
| O17 | P3 | O18 | 112.3° | 109.5° |
| C16 | O13 | P2 | 124.2° | 123.0° |
| O13 | C16 | H3 | 109.4° | 109.5° |
| O13 | C16 | H4 | 109.4° | 109.5° |
| O13 | P2 | O11 | 108.9° | 109.5° |
| O13 | P2 | O12 | 108.0° | 109.5° |
| O13 | P2 | O10 | 102.8° | 109.5° |
| O11 | P2 | O12 | 121.0° | 109.5° |
| O11 | P2 | O10 | 105.1° | 109.4° |
| O19 | P3 | O18 | 113.1° | 109.5° |
| P3 | O19 | H42 | 109.5° | 114.0° |
| P3 | O18 | H41 | 109.5° | 114.0° |
| O12 | P2 | O10 | 109.5° | 109.5° |
| P2 | O12 | H37 | 109.5° | 114.0° |
| P2 | O10 | P1 | 135.4° | 134.0° |
| O10 | P1 | O8 | 113.5° | 109.5° |
| O10 | P1 | O9 | 106.1° | 109.5° |
| O10 | P1 | O7 | 99.4° | 109.5° |
| O8 | P1 | O9 | 117.6° | 109.5° |
| O8 | P1 | O7 | 108.0° | 109.5° |
| O9 | P1 | O7 | 110.7° | 109.5° |
| P1 | O9 | H36 | 109.5° | 114.1° |
| P1 | O7 | C15 | 120.0° | 123.0° |
| O7 | C15 | C12 | 108.5° | 109.5° |
| O7 | C15 | H1 | 109.7° | 109.5° |
| O7 | C15 | H2 | 109.7° | 109.4° |
| O6 | C11 | C10 | 109.2° | 109.5° |
| O6 | C11 | C12 | 107.6° | 109.5° |
| O6 | C11 | H28 | 109.3° | 109.5° |
| C11 | O6 | H29 | 109.5° | 114.1° |
| C10 | C11 | C12 | 114.6° | 109.5° |
| C11 | C10 | O5 | 120.2° | 120.0° |
| C11 | C10 | N2 | 116.7° | 120.0° |
| C10 | C11 | H28 | 108.1° | 109.5° |
| C11 | C12 | C15 | 110.6° | 109.5° |
| C11 | C12 | C14 | 109.8° | 109.4° |
| C11 | C12 | C13 | 109.3° | 109.5° |
| C12 | C11 | H28 | 108.0° | 109.5° |
| C15 | C12 | C14 | 109.2° | 109.5° |
| C15 | C12 | C13 | 109.9° | 109.5° |
| C12 | C15 | H1 | 109.7° | 109.5° |
| C12 | C15 | H2 | 109.7° | 109.5° |
| C7 | C8 | C9 | 108.5° | 109.4° |
| C8 | C7 | N1 | 116.1° | 120.0° |
| C8 | C7 | O4 | 121.0° | 120.0° |
| C7 | C8 | H23 | 109.7° | 109.5° |
| C7 | C8 | H24 | 109.7° | 109.5° |
| C8 | C9 | N2 | 110.9° | 109.4° |
| C9 | C8 | H23 | 109.7° | 109.4° |
| C9 | C8 | H24 | 109.7° | 109.5° |
| C8 | C9 | H25 | 109.1° | 109.4° |
| C8 | C9 | H26 | 109.1° | 109.5° |
| C7 | N1 | C6 | 122.7° | 120.0° |
| N1 | C7 | O4 | 122.8° | 120.0° |
| C7 | N1 | H22 | 118.7° | 120.0° |
| N1 | C6 | C5 | 112.5° | 109.5° |
| N1 | C6 | H20 | 108.7° | 109.5° |
| N1 | C6 | H21 | 108.7° | 109.5° |
| C6 | N1 | H22 | 118.6° | 120.0° |
| O5 | C10 | N2 | 123.1° | 120.0° |
| C10 | N2 | C9 | 123.7° | 120.0° |
| C10 | N2 | H27 | 118.2° | 120.0° |
| C14 | C12 | C13 | 108.0° | 109.5° |
| C12 | C14 | H33 | 109.5° | 109.5° |
| C12 | C14 | H34 | 109.5° | 109.5° |
| C12 | C14 | H35 | 109.5° | 109.5° |
| C12 | C13 | H30 | 109.5° | 109.5° |
| C12 | C13 | H31 | 109.5° | 109.5° |
| C12 | C13 | H32 | 109.5° | 109.4° |
| C6 | C5 | S1 | 108.6° | 109.5° |
| C6 | C5 | H18 | 109.7° | 109.4° |
| C6 | C5 | H19 | 109.7° | 109.4° |
| C5 | C6 | H20 | 108.7° | 109.5° |
| C5 | C6 | H21 | 108.7° | 109.4° |
| N2 | C9 | H25 | 109.1° | 109.5° |
| N2 | C9 | H26 | 109.1° | 109.5° |
| C9 | N2 | H27 | 118.1° | 120.0° |
| C5 | S1 | C4 | 101.8° | 100.0° |
| S1 | C5 | H18 | 109.7° | 109.5° |
| S1 | C5 | H19 | 109.7° | 109.5° |
| S1 | C4 | O3 | 118.1° | 120.0° |
| S1 | C4 | C2 | 118.4° | 120.0° |
| O2 | C3 | C2 | 105.2° | 109.4° |
| O2 | C3 | H15 | 110.6° | 109.4° |
| O2 | C3 | H16 | 110.5° | 109.5° |
| C3 | O2 | H17 | 109.5° | 114.0° |
| C3 | C2 | C4 | 111.7° | 109.5° |
| C3 | C2 | O1 | 107.0° | 109.5° |
| C3 | C2 | C1 | 112.2° | 109.5° |
| C2 | C3 | H15 | 110.5° | 109.5° |
| C2 | C3 | H16 | 110.5° | 109.5° |
| O3 | C4 | C2 | 123.3° | 120.0° |
| C4 | C2 | O1 | 104.7° | 109.4° |
| C4 | C2 | C1 | 111.9° | 109.4° |
| O1 | C2 | C1 | 108.9° | 109.5° |
| C2 | O1 | H14 | 109.5° | 114.0° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.6° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.5° | 109.5° |
| H20 | C6 | H21 | 109.5° | 109.4° |
| H23 | C8 | H24 | 109.5° | 109.5° |
| H25 | C9 | H26 | 109.4° | 109.5° |
| H30 | C13 | H31 | 109.5° | 109.5° |
| H30 | C13 | H32 | 109.5° | 109.4° |
| H31 | C13 | H32 | 109.5° | 109.5° |
| H33 | C14 | H34 | 109.4° | 109.5° |
| H33 | C14 | H35 | 109.5° | 109.5° |
| H34 | C14 | H35 | 109.5° | 109.4° |
| H38 | N5 | H39 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N6 | C21 | N5 | 177.8° | 180.0° |
| N6 | C22 | N7 | H8 | 180.0° | 179.9° |
| C22 | N6 | C21 | C20 | 1.6° | 0.0° |
| N6 | C22 | N7 | C23 | 0.9° | 0.1° |
| N6 | C21 | N5 | C20 | 175.9° | 180.0° |
| C21 | N6 | C22 | N7 | 0.1° | 0.1° |
| N6 | C21 | C20 | C23 | 3.9° | 0.0° |
| N6 | C21 | C20 | N4 | 178.5° | 180.0° |
| C21 | N6 | C22 | H8 | 179.9° | 180.0° |
| N6 | C21 | N5 | H38 | 0.0° | 180.0° |
| N6 | C21 | N5 | H39 | 120.0° | 0.0° |
| N5 | C21 | C20 | C23 | 179.8° | 180.0° |
| N5 | C21 | C20 | N4 | 5.6° | 0.0° |
| C21 | N5 | H38 | H39 | 120.0° | 180.0° |
| C22 | N7 | C23 | C20 | 3.7° | 0.0° |
| C22 | N7 | C23 | N3 | 179.7° | 180.0° |
| C21 | C20 | C23 | N7 | 5.3° | 0.0° |
| C21 | C20 | C23 | N4 | 175.8° | 180.0° |
| C21 | C20 | C23 | N3 | 177.5° | 180.0° |
| C21 | C20 | N4 | C19 | 176.3° | 179.8° |
| C20 | C21 | N5 | H38 | 175.9° | 0.0° |
| C20 | C21 | N5 | H39 | 55.8° | 180.0° |
| N7 | C23 | C20 | N3 | 177.2° | 180.0° |
| N7 | C23 | C20 | N4 | 178.9° | 180.0° |
| N7 | C23 | N3 | C19 | 178.5° | 179.9° |
| N7 | C23 | N3 | C18 | 0.6° | 0.1° |
| C23 | N7 | C22 | H8 | 179.1° | 180.0° |
| C23 | C20 | N4 | C19 | 1.4° | 0.1° |
| C20 | C23 | N3 | C19 | 1.3° | 0.1° |
| C20 | C23 | N3 | C18 | 177.8° | 179.9° |
| N4 | C20 | C23 | N3 | 1.7° | 0.0° |
| C20 | N4 | C19 | N3 | 0.6° | 0.2° |
| C20 | N4 | C19 | H7 | 179.4° | 179.9° |
| C23 | N3 | C19 | N4 | 0.4° | 0.2° |
| C23 | N3 | C19 | C18 | 179.1° | 180.0° |
| C23 | N3 | C18 | O14 | 98.1° | 156.4° |
| C23 | N3 | C18 | C24 | 145.2° | 88.2° |
| C23 | N3 | C18 | H6 | 22.4° | 34.1° |
| C23 | N3 | C19 | H7 | 179.6° | 179.9° |
| N4 | C19 | N3 | H7 | 180.0° | 179.7° |
| N4 | C19 | N3 | C18 | 178.6° | 179.8° |
| C19 | N3 | C18 | O14 | 80.8° | 23.6° |
| C19 | N3 | C18 | C24 | 35.9° | 91.7° |
| C19 | N3 | C18 | H6 | 158.7° | 145.9° |
| N3 | C18 | O14 | C24 | 122.2° | 118.8° |
| N3 | C18 | O14 | H6 | 120.3° | 122.3° |
| N3 | C18 | C24 | H6 | 123.4° | 122.4° |
| N3 | C18 | O14 | C17 | 145.1° | 159.3° |
| N3 | C18 | C24 | O15 | 84.6° | 98.6° |
| N3 | C18 | C24 | C25 | 156.2° | 142.8° |
| C18 | N3 | C19 | H7 | 1.4° | 0.1° |
| N3 | C18 | C24 | H9 | 41.4° | 24.1° |
| O14 | C18 | C24 | H6 | 118.4° | 118.8° |
| O14 | C18 | C24 | O15 | 157.2° | 142.6° |
| O14 | C18 | C24 | C25 | 38.0° | 24.0° |
| C18 | O14 | C17 | C25 | 2.0° | 40.5° |
| C18 | O14 | C17 | C16 | 125.6° | 159.3° |
| C18 | O14 | C17 | H5 | 116.9° | 78.4° |
| O14 | C18 | C24 | H9 | 76.8° | 94.7° |
| C24 | C18 | O14 | C17 | 22.9° | 40.5° |
| C18 | C24 | O15 | C25 | 113.9° | 114.6° |
| C18 | C24 | O15 | H9 | 125.1° | 122.7° |
| C18 | C24 | C25 | H9 | 114.8° | 118.7° |
| C18 | C24 | C25 | C17 | 37.7° | 0.0° |
| C18 | C24 | C25 | O16 | 72.2° | 118.6° |
| C18 | C24 | C25 | H10 | 159.3° | 118.7° |
| C18 | C24 | O15 | H40 | 180.0° | 61.4° |
| O14 | C17 | C25 | C24 | 25.5° | 24.0° |
| O14 | C17 | C25 | C16 | 123.5° | 118.8° |
| O14 | C17 | C25 | H5 | 115.6° | 119.0° |
| O14 | C17 | C16 | H5 | 117.9° | 122.4° |
| O14 | C17 | C25 | O16 | 87.4° | 142.6° |
| O14 | C17 | C16 | O13 | 65.5° | 69.6° |
| O14 | C17 | C16 | H3 | 54.5° | 170.4° |
| O14 | C17 | C16 | H4 | 174.4° | 50.4° |
| C17 | O14 | C18 | H6 | 94.6° | 78.3° |
| O14 | C17 | C25 | H10 | 147.1° | 94.6° |
| O15 | C24 | C25 | H9 | 122.0° | 122.7° |
| O15 | C24 | C25 | C17 | 160.9° | 118.6° |
| O15 | C24 | C25 | O16 | 51.0° | 0.0° |
| O15 | C24 | C18 | H6 | 38.8° | 23.8° |
| O15 | C24 | C25 | H10 | 77.6° | 122.7° |
| C24 | C25 | C17 | O16 | 113.0° | 118.6° |
| C24 | C25 | C17 | H10 | 121.6° | 118.6° |
| C24 | C25 | C17 | C16 | 97.9° | 142.8° |
| C24 | C25 | O16 | H10 | 127.5° | 122.6° |
| C24 | C25 | O16 | P3 | 100.5° | 125.4° |
| C24 | C25 | C17 | H5 | 141.2° | 95.0° |
| C25 | C24 | C18 | H6 | 80.5° | 94.8° |
| C25 | C24 | O15 | H40 | 66.1° | 176.0° |
| C25 | C17 | C16 | H5 | 120.8° | 122.2° |
| C17 | C25 | O16 | H10 | 124.2° | 122.8° |
| C17 | C25 | O16 | P3 | 151.2° | 120.0° |
| C25 | C17 | C16 | O13 | 55.7° | 175.0° |
| C25 | C17 | C16 | H3 | 175.8° | 55.0° |
| C25 | C17 | C16 | H4 | 64.3° | 65.0° |
| C17 | C25 | C24 | H9 | 77.1° | 118.7° |
| C16 | C17 | C25 | O16 | 149.1° | 98.6° |
| C17 | C16 | O13 | H3 | 120.0° | 120.0° |
| C17 | C16 | O13 | H4 | 120.1° | 120.0° |
| C17 | C16 | O13 | P2 | 179.4° | 180.0° |
| C17 | C16 | H3 | H4 | 119.9° | 120.0° |
| C16 | C17 | C25 | H10 | 23.7° | 24.2° |
| C25 | O16 | P3 | O17 | 177.2° | 55.1° |
| C25 | O16 | P3 | O19 | 61.5° | 175.0° |
| C25 | O16 | P3 | O18 | 60.8° | 65.0° |
| O16 | C25 | C17 | H5 | 28.2° | 23.6° |
| O16 | C25 | C24 | H9 | 173.0° | 122.7° |
| O16 | P3 | O17 | O19 | 119.7° | 119.9° |
| O16 | P3 | O17 | O18 | 109.8° | 120.1° |
| O16 | P3 | O19 | O18 | 116.9° | 120.0° |
| P3 | O16 | C25 | H10 | 27.0° | 2.8° |
| O16 | P3 | O18 | H41 | 107.6° | 60.0° |
| O16 | P3 | O19 | H42 | 113.1° | 180.0° |
| O17 | P3 | O19 | O18 | 130.0° | 120.0° |
| O17 | P3 | O18 | H41 | 0.0° | 180.0° |
| O17 | P3 | O19 | H42 | 0.0° | 60.0° |
| C16 | O13 | P2 | O11 | 151.0° | 55.0° |
| C16 | O13 | P2 | O12 | 17.9° | 65.0° |
| C16 | O13 | P2 | O10 | 97.8° | 174.9° |
| O13 | C16 | H3 | H4 | 119.8° | 120.0° |
| O13 | C16 | C17 | H5 | 176.5° | 52.8° |
| O13 | P2 | O11 | O12 | 126.0° | 120.0° |
| O13 | P2 | O11 | O10 | 109.6° | 120.0° |
| O13 | P2 | O12 | O10 | 111.3° | 120.0° |
| O13 | P2 | O10 | P1 | 67.5° | 165.1° |
| P2 | O13 | C16 | H3 | 60.6° | 60.0° |
| P2 | O13 | C16 | H4 | 59.3° | 60.0° |
| O13 | P2 | O12 | H37 | 126.3° | 59.9° |
| O11 | P2 | O12 | O10 | 122.4° | 120.0° |
| O11 | P2 | O10 | P1 | 178.6° | 45.0° |
| O11 | P2 | O12 | H37 | 0.0° | 180.0° |
| O19 | P3 | O18 | H41 | 130.9° | 60.0° |
| O18 | P3 | O19 | H42 | 130.1° | 60.0° |
| O12 | P2 | O10 | P1 | 47.2° | 74.9° |
| P2 | O10 | P1 | O8 | 30.8° | 40.1° |
| P2 | O10 | P1 | O9 | 161.5° | 80.0° |
| P2 | O10 | P1 | O7 | 83.6° | 160.0° |
| O10 | P2 | O12 | H37 | 122.4° | 60.1° |
| O10 | P1 | O8 | O9 | 124.7° | 120.0° |
| O10 | P1 | O8 | O7 | 109.2° | 120.0° |
| O10 | P1 | O9 | O7 | 107.0° | 120.0° |
| O10 | P1 | O7 | C15 | 169.6° | 175.0° |
| O10 | P1 | O9 | H36 | 128.3° | 60.0° |
| O8 | P1 | O9 | O7 | 124.7° | 120.0° |
| O8 | P1 | O7 | C15 | 71.8° | 55.0° |
| O8 | P1 | O9 | H36 | 0.0° | 180.0° |
| O9 | P1 | O7 | C15 | 58.3° | 65.0° |
| P1 | O7 | C15 | C12 | 158.1° | 180.0° |
| P1 | O7 | C15 | H1 | 82.0° | 60.0° |
| P1 | O7 | C15 | H2 | 38.3° | 60.0° |
| O7 | P1 | O9 | H36 | 124.7° | 60.0° |
| O7 | C15 | C12 | C11 | 61.0° | 180.0° |
| O7 | C15 | C12 | H1 | 119.9° | 120.0° |
| O7 | C15 | C12 | H2 | 119.9° | 120.0° |
| O7 | C15 | C12 | C14 | 60.0° | 60.0° |
| O7 | C15 | C12 | C13 | 178.2° | 60.0° |
| O7 | C15 | H1 | H2 | 120.4° | 120.0° |
| O6 | C11 | C10 | C12 | 120.7° | 120.0° |
| O6 | C11 | C10 | H28 | 118.8° | 120.0° |
| O6 | C11 | C12 | H28 | 117.9° | 120.0° |
| O6 | C11 | C12 | C15 | 62.5° | 54.1° |
| O6 | C11 | C10 | O5 | 171.9° | 168.3° |
| O6 | C11 | C10 | N2 | 7.5° | 11.8° |
| O6 | C11 | C12 | C14 | 176.9° | 174.0° |
| O6 | C11 | C12 | C13 | 58.6° | 66.0° |
| C10 | C11 | C12 | H28 | 120.5° | 120.0° |
| C10 | C11 | C12 | C15 | 175.9° | 174.1° |
| C11 | C10 | O5 | N2 | 179.3° | 180.0° |
| C10 | C11 | C12 | C14 | 55.3° | 66.0° |
| C10 | C11 | C12 | C13 | 63.0° | 54.0° |
| C11 | C10 | N2 | C9 | 169.3° | 174.9° |
| C11 | C10 | N2 | H27 | 10.7° | 5.2° |
| C10 | C11 | O6 | H29 | 180.0° | 60.0° |
| C11 | C12 | C15 | C14 | 121.0° | 119.9° |
| C11 | C12 | C15 | C13 | 120.8° | 120.0° |
| C12 | C11 | C10 | O5 | 67.4° | 71.8° |
| C12 | C11 | C10 | N2 | 113.2° | 108.2° |
| C11 | C12 | C14 | C13 | 119.1° | 120.0° |
| C11 | C12 | C15 | H1 | 58.9° | 60.0° |
| C11 | C12 | C15 | H2 | 179.1° | 60.0° |
| C12 | C11 | O6 | H29 | 55.0° | 60.0° |
| C11 | C12 | C13 | H30 | 180.0° | 180.0° |
| C11 | C12 | C13 | H31 | 60.0° | 60.0° |
| C11 | C12 | C13 | H32 | 60.0° | 60.1° |
| C11 | C12 | C14 | H33 | 180.0° | 55.6° |
| C11 | C12 | C14 | H34 | 60.0° | 64.5° |
| C11 | C12 | C14 | H35 | 60.0° | 175.6° |
| C15 | C12 | C14 | C13 | 119.5° | 120.1° |
| C12 | C15 | H1 | H2 | 120.4° | 120.0° |
| C15 | C12 | C11 | H28 | 55.4° | 65.9° |
| C15 | C12 | C13 | H30 | 58.5° | 60.0° |
| C15 | C12 | C13 | H31 | 178.5° | 180.0° |
| C15 | C12 | C13 | H32 | 61.5° | 59.9° |
| C15 | C12 | C14 | H33 | 58.6° | 64.4° |
| C15 | C12 | C14 | H34 | 61.4° | 175.6° |
| C15 | C12 | C14 | H35 | 178.6° | 55.7° |
| C7 | C8 | C9 | H23 | 119.8° | 119.9° |
| C7 | C8 | C9 | H24 | 119.9° | 120.1° |
| C8 | C7 | N1 | O4 | 177.8° | 180.0° |
| C8 | C7 | N1 | C6 | 174.7° | 180.0° |
| C7 | C8 | C9 | N2 | 172.0° | 180.0° |
| C8 | C7 | N1 | H22 | 5.3° | 0.1° |
| C7 | C8 | H23 | H24 | 120.4° | 120.1° |
| C7 | C8 | C9 | H25 | 67.8° | 60.1° |
| C7 | C8 | C9 | H26 | 51.7° | 59.9° |
| C9 | C8 | C7 | N1 | 116.3° | 180.0° |
| C8 | C9 | N2 | C10 | 73.9° | 180.0° |
| C9 | C8 | C7 | O4 | 61.5° | 0.0° |
| C8 | C9 | N2 | H25 | 120.2° | 119.9° |
| C8 | C9 | N2 | H26 | 120.2° | 120.1° |
| C9 | C8 | H23 | H24 | 120.4° | 120.0° |
| C8 | C9 | H25 | H26 | 119.3° | 120.0° |
| C8 | C9 | N2 | H27 | 106.1° | 0.0° |
| C7 | N1 | C6 | H22 | 180.0° | 179.9° |
| C7 | N1 | C6 | C5 | 69.3° | 180.0° |
| C7 | N1 | C6 | H20 | 51.2° | 60.0° |
| C7 | N1 | C6 | H21 | 170.3° | 60.0° |
| N1 | C7 | C8 | H23 | 3.5° | 60.1° |
| N1 | C7 | C8 | H24 | 123.8° | 60.0° |
| C6 | N1 | C7 | O4 | 3.0° | 0.0° |
| N1 | C6 | C5 | H20 | 120.5° | 120.0° |
| N1 | C6 | C5 | H21 | 120.5° | 120.0° |
| N1 | C6 | C5 | S1 | 62.9° | 180.0° |
| N1 | C6 | C5 | H18 | 57.0° | 60.0° |
| N1 | C6 | C5 | H19 | 177.2° | 60.0° |
| N1 | C6 | H20 | H21 | 118.6° | 120.0° |
| O5 | C10 | N2 | C9 | 10.0° | 5.1° |
| O5 | C10 | N2 | H27 | 170.0° | 174.9° |
| O5 | C10 | C11 | H28 | 53.0° | 48.3° |
| C10 | N2 | C9 | H27 | 180.0° | 180.0° |
| C10 | N2 | C9 | H25 | 46.4° | 60.0° |
| C10 | N2 | C9 | H26 | 165.9° | 60.0° |
| N2 | C10 | C11 | H28 | 126.3° | 131.7° |
| O4 | C7 | N1 | H22 | 176.9° | 179.9° |
| O4 | C7 | C8 | H23 | 178.6° | 119.9° |
| O4 | C7 | C8 | H24 | 58.4° | 120.0° |
| C14 | C12 | C15 | H1 | 179.8° | 180.0° |
| C14 | C12 | C15 | H2 | 59.9° | 60.0° |
| C14 | C12 | C11 | H28 | 65.2° | 54.0° |
| C14 | C12 | C13 | H30 | 60.6° | 60.1° |
| C14 | C12 | C13 | H31 | 59.4° | 60.0° |
| C14 | C12 | C13 | H32 | 179.4° | 180.0° |
| C12 | C14 | H33 | H34 | 120.0° | 120.1° |
| C12 | C14 | H33 | H35 | 120.0° | 120.0° |
| C12 | C14 | H34 | H35 | 120.0° | 120.0° |
| C13 | C12 | C15 | H1 | 61.9° | 60.0° |
| C13 | C12 | C15 | H2 | 58.4° | 180.0° |
| C13 | C12 | C11 | H28 | 176.5° | 174.0° |
| C12 | C13 | H30 | H31 | 120.0° | 120.0° |
| C12 | C13 | H30 | H32 | 120.0° | 119.9° |
| C12 | C13 | H31 | H32 | 120.0° | 120.0° |
| C13 | C12 | C14 | H33 | 60.9° | 175.6° |
| C13 | C12 | C14 | H34 | 179.1° | 55.5° |
| C13 | C12 | C14 | H35 | 59.1° | 64.4° |
| C6 | C5 | S1 | H18 | 119.9° | 120.0° |
| C6 | C5 | S1 | H19 | 119.8° | 119.9° |
| C6 | C5 | S1 | C4 | 141.0° | 180.0° |
| C6 | C5 | H18 | H19 | 120.4° | 120.0° |
| C5 | C6 | H20 | H21 | 118.6° | 119.9° |
| C5 | C6 | N1 | H22 | 110.8° | 0.1° |
| N2 | C9 | C8 | H23 | 52.1° | 60.0° |
| N2 | C9 | C8 | H24 | 68.2° | 59.9° |
| N2 | C9 | H25 | H26 | 119.3° | 120.0° |
| C5 | S1 | C4 | O3 | 5.8° | 0.0° |
| C5 | S1 | C4 | C2 | 168.8° | 180.0° |
| S1 | C5 | H18 | H19 | 120.4° | 120.0° |
| S1 | C5 | C6 | H20 | 176.6° | 59.9° |
| S1 | C5 | C6 | H21 | 57.5° | 60.0° |
| S1 | C4 | C2 | C3 | 45.6° | 155.0° |
| S1 | C4 | O3 | C2 | 174.3° | 180.0° |
| S1 | C4 | C2 | O1 | 161.0° | 35.0° |
| S1 | C4 | C2 | C1 | 81.2° | 85.0° |
| C4 | S1 | C5 | H18 | 99.1° | 60.0° |
| C4 | S1 | C5 | H19 | 21.2° | 60.0° |
| O2 | C3 | C2 | H15 | 119.3° | 119.9° |
| O2 | C3 | C2 | H16 | 119.3° | 120.1° |
| O2 | C3 | C2 | C4 | 175.0° | 179.9° |
| O2 | C3 | C2 | O1 | 61.0° | 60.0° |
| O2 | C3 | C2 | C1 | 58.4° | 60.1° |
| O2 | C3 | H15 | H16 | 122.0° | 120.0° |
| C3 | C2 | C4 | O3 | 128.8° | 25.0° |
| C3 | C2 | C4 | O1 | 115.4° | 120.0° |
| C3 | C2 | C4 | C1 | 126.8° | 120.0° |
| C3 | C2 | O1 | C1 | 121.5° | 120.1° |
| C3 | C2 | C1 | H11 | 180.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 59.9° |
| C3 | C2 | C1 | H13 | 60.0° | 180.0° |
| C3 | C2 | O1 | H14 | 124.3° | 60.0° |
| C2 | C3 | H15 | H16 | 122.0° | 120.1° |
| C2 | C3 | O2 | H17 | 180.0° | 180.0° |
| O3 | C4 | C2 | O1 | 13.4° | 145.0° |
| O3 | C4 | C2 | C1 | 104.5° | 95.0° |
| C4 | C2 | O1 | C1 | 119.8° | 119.9° |
| C4 | C2 | C1 | H11 | 53.5° | 180.0° |
| C4 | C2 | C1 | H12 | 173.5° | 60.1° |
| C4 | C2 | C1 | H13 | 66.5° | 60.0° |
| C4 | C2 | O1 | H14 | 5.6° | 60.0° |
| C4 | C2 | C3 | H15 | 65.6° | 60.0° |
| C4 | C2 | C3 | H16 | 55.7° | 60.0° |
| O1 | C2 | C1 | H11 | 61.7° | 60.1° |
| O1 | C2 | C1 | H12 | 58.3° | 180.0° |
| O1 | C2 | C1 | H13 | 178.3° | 59.9° |
| O1 | C2 | C3 | H15 | 179.7° | 59.9° |
| O1 | C2 | C3 | H16 | 58.3° | 180.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C1 | C2 | O1 | H14 | 114.2° | 179.9° |
| C1 | C2 | C3 | H15 | 60.9° | 180.0° |
| C1 | C2 | C3 | H16 | 177.7° | 60.0° |
| H3 | C16 | C17 | H5 | 63.4° | 67.2° |
| H4 | C16 | C17 | H5 | 56.5° | 172.8° |
| H5 | C17 | C25 | H10 | 97.2° | 146.4° |
| H6 | C18 | C24 | H9 | 164.7° | 146.5° |
| H9 | C24 | C25 | H10 | 44.5° | 0.0° |
| H9 | C24 | O15 | H40 | 54.9° | 61.2° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |
| H15 | C3 | O2 | H17 | 60.7° | 60.0° |
| H16 | C3 | O2 | H17 | 60.7° | 59.9° |
| H18 | C5 | C6 | H20 | 63.5° | 179.9° |
| H18 | C5 | C6 | H21 | 177.4° | 60.0° |
| H19 | C5 | C6 | H20 | 56.8° | 60.0° |
| H19 | C5 | C6 | H21 | 62.3° | 180.0° |
| H20 | C6 | N1 | H22 | 128.8° | 120.1° |
| H21 | C6 | N1 | H22 | 9.7° | 119.9° |
| H23 | C8 | C9 | H25 | 172.4° | 180.0° |
| H23 | C8 | C9 | H26 | 68.1° | 60.0° |
| H24 | C8 | C9 | H25 | 52.1° | 60.0° |
| H24 | C8 | C9 | H26 | 171.6° | 180.0° |
| H25 | C9 | N2 | H27 | 133.7° | 120.0° |
| H26 | C9 | N2 | H27 | 14.1° | 120.0° |
| H28 | C11 | O6 | H29 | 62.0° | 180.0° |
| H30 | C13 | H31 | H32 | 120.0° | 120.0° |
| H33 | C14 | H34 | H35 | 120.0° | 120.0° |
