YDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P3 | doub | 1.48Å | 1.51Å | |
| O12 | P3 | sing | 1.61Å | 1.61Å | |
| O12 | C16 | sing | 1.43Å | 1.43Å | |
| P3 | O9 | sing | 1.61Å | 1.61Å | |
| P3 | O10 | sing | 1.61Å | 1.51Å | |
| O9 | P2 | sing | 1.61Å | 1.61Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C22 | N7 | sing | 1.46Å | 1.49Å | |
| C18 | O14 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.55Å | 1.52Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| O5 | P1 | doub | 1.48Å | 1.51Å | |
| O7 | P2 | sing | 1.61Å | 1.61Å | |
| O7 | P1 | sing | 1.61Å | 1.61Å | |
| C20 | O15 | sing | 1.43Å | 1.43Å | |
| C19 | O15 | sing | 1.43Å | 1.43Å | |
| C19 | C21 | sing | 1.55Å | 1.53Å | |
| C2 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | N6 | sing | 1.36Å | 1.34Å | Aromatic |
| C17 | O13 | sing | 1.44Å | 1.43Å | |
| N7 | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| P2 | S1 | sing | 2.12Å | 2.07Å | |
| P2 | O8 | doub | 1.48Å | 1.48Å | |
| P1 | O6 | sing | 1.61Å | 1.51Å | |
| P1 | O4 | sing | 1.61Å | 1.61Å | |
| N3 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| O1 | C11 | sing | 1.44Å | 1.43Å | |
| O1 | C14 | sing | 1.44Å | 1.43Å | |
| C7 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | N5 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| N6 | C21 | sing | 1.46Å | 1.49Å | |
| N6 | C3 | sing | 1.37Å | 1.34Å | Aromatic |
| O16 | C5 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| O13 | C21 | sing | 1.44Å | 1.43Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C8 | N5 | sing | 1.37Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C10 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| O3 | C13 | sing | 1.43Å | 1.43Å | |
| C5 | N10 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | N8 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| O4 | C15 | sing | 1.43Å | 1.43Å | |
| C9 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.49Å | |
| C10 | N4 | doub | 1.30Å | 1.35Å | Aromatic |
| N10 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
| N8 | C1 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | N9 | sing | 1.39Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| S1 | H15 | sing | 1.34Å | 1.30Å | |
| O10 | H16 | sing | 0.97Å | 0.95Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| O14 | H21 | sing | 0.97Å | 0.95Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| N9 | H30 | sing | 0.97Å | 1.00Å | |
| N9 | H31 | sing | 0.97Å | 1.00Å | |
| O16 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | P3 | O12 | 108.9° | 109.5° |
| O11 | P3 | O9 | 109.0° | 109.5° |
| O11 | P3 | O10 | 110.2° | 109.5° |
| P3 | O12 | C16 | 122.5° | 123.0° |
| O12 | P3 | O9 | 108.1° | 109.5° |
| O12 | P3 | O10 | 109.5° | 109.5° |
| O12 | C16 | C17 | 111.8° | 109.5° |
| O12 | C16 | H17 | 108.9° | 109.5° |
| O12 | C16 | H18 | 108.9° | 109.4° |
| O9 | P3 | O10 | 111.0° | 109.5° |
| P3 | O9 | P2 | 123.8° | 134.0° |
| P3 | O10 | H16 | 109.5° | 114.0° |
| O9 | P2 | O7 | 109.2° | 109.4° |
| O9 | P2 | S1 | 108.3° | 109.5° |
| O9 | P2 | O8 | 110.7° | 109.5° |
| C16 | C17 | C18 | 113.1° | 109.9° |
| C16 | C17 | O13 | 109.3° | 109.9° |
| C17 | C16 | H17 | 108.9° | 109.5° |
| C17 | C16 | H18 | 108.9° | 109.5° |
| C16 | C17 | H19 | 108.5° | 109.9° |
| C22 | N7 | C2 | 125.3° | 125.2° |
| C22 | N7 | C4 | 128.2° | 125.3° |
| N7 | C22 | H27 | 109.5° | 109.5° |
| N7 | C22 | H28 | 109.5° | 109.5° |
| N7 | C22 | H29 | 109.5° | 109.5° |
| O14 | C18 | C19 | 112.4° | 110.4° |
| O14 | C18 | C17 | 110.3° | 110.5° |
| O14 | C18 | H20 | 110.0° | 110.4° |
| C18 | O14 | H21 | 109.5° | 114.0° |
| C19 | C18 | C17 | 106.3° | 104.2° |
| C18 | C19 | O15 | 112.6° | 110.9° |
| C18 | C19 | C21 | 106.0° | 102.1° |
| C19 | C18 | H20 | 108.9° | 110.5° |
| C18 | C19 | H22 | 108.9° | 110.9° |
| C18 | C17 | O13 | 107.6° | 107.3° |
| C18 | C17 | H19 | 108.5° | 110.0° |
| C17 | C18 | H20 | 108.8° | 110.7° |
| O5 | P1 | O7 | 108.7° | 109.5° |
| O5 | P1 | O6 | 110.2° | 109.4° |
| O5 | P1 | O4 | 109.5° | 109.5° |
| P2 | O7 | P1 | 121.7° | 134.0° |
| O7 | P2 | S1 | 109.7° | 109.4° |
| O7 | P2 | O8 | 109.9° | 109.5° |
| O7 | P1 | O6 | 109.0° | 109.5° |
| O7 | P1 | O4 | 110.4° | 109.5° |
| C20 | O15 | C19 | 113.2° | 114.0° |
| O15 | C20 | H23 | 109.5° | 109.5° |
| O15 | C20 | H24 | 109.5° | 109.5° |
| O15 | C20 | H25 | 109.4° | 109.5° |
| O15 | C19 | C21 | 110.2° | 110.9° |
| O15 | C19 | H22 | 110.1° | 110.8° |
| C19 | C21 | N6 | 110.8° | 110.6° |
| C19 | C21 | O13 | 107.8° | 103.5° |
| C21 | C19 | H22 | 108.8° | 110.9° |
| C19 | C21 | H26 | 108.7° | 110.6° |
| N7 | C2 | N6 | 109.8° | 110.0° |
| C2 | N7 | C4 | 106.5° | 109.5° |
| N7 | C2 | H1 | 125.1° | 125.0° |
| C2 | N6 | C21 | 126.2° | 126.3° |
| C2 | N6 | C3 | 108.2° | 107.4° |
| N6 | C2 | H1 | 125.1° | 125.0° |
| C17 | O13 | C21 | 111.9° | 107.0° |
| O13 | C17 | H19 | 109.8° | 109.9° |
| N7 | C4 | C5 | 129.8° | 134.6° |
| N7 | C4 | C3 | 109.2° | 107.1° |
| S1 | P2 | O8 | 109.0° | 109.5° |
| P2 | S1 | H15 | 102.0° | 103.0° |
| O6 | P1 | O4 | 109.0° | 109.4° |
| P1 | O6 | H14 | 109.5° | 113.9° |
| P1 | O4 | C15 | 121.7° | 123.0° |
| C7 | N3 | C8 | 120.6° | 120.6° |
| N3 | C7 | N2 | 120.9° | 122.5° |
| N3 | C7 | H4 | 119.5° | 118.8° |
| N3 | C8 | N5 | 132.9° | 134.9° |
| N3 | C8 | C9 | 119.4° | 119.1° |
| C11 | O1 | C14 | 111.8° | 107.0° |
| O1 | C11 | N5 | 111.1° | 110.6° |
| O1 | C11 | C12 | 107.5° | 103.5° |
| O1 | C11 | H6 | 109.8° | 110.8° |
| O1 | C14 | C13 | 107.3° | 107.3° |
| O1 | C14 | C15 | 109.7° | 109.9° |
| O1 | C14 | H11 | 109.3° | 109.9° |
| C7 | N2 | C6 | 120.8° | 121.2° |
| N2 | C7 | H4 | 119.6° | 118.7° |
| N5 | C11 | C12 | 110.7° | 110.6° |
| C11 | N5 | C8 | 124.9° | 126.3° |
| C11 | N5 | C10 | 126.9° | 126.3° |
| N5 | C11 | H6 | 109.1° | 110.6° |
| C11 | C12 | O2 | 110.5° | 110.9° |
| C11 | C12 | C13 | 106.1° | 102.1° |
| C12 | C11 | H6 | 108.6° | 110.6° |
| C11 | C12 | H7 | 108.8° | 110.9° |
| O2 | C12 | C13 | 112.3° | 110.9° |
| O2 | C12 | H7 | 110.1° | 110.8° |
| C12 | O2 | H8 | 109.5° | 114.0° |
| C21 | N6 | C3 | 125.5° | 126.3° |
| N6 | C21 | O13 | 110.2° | 110.6° |
| N6 | C21 | H26 | 109.2° | 110.7° |
| N6 | C3 | C4 | 106.3° | 106.0° |
| N6 | C3 | N8 | 134.6° | 134.8° |
| O16 | C5 | C4 | 122.4° | 120.6° |
| O16 | C5 | N10 | 119.8° | 120.7° |
| C5 | O16 | H32 | 109.5° | 114.0° |
| C5 | C4 | C3 | 121.1° | 118.3° |
| C4 | C5 | N10 | 117.8° | 118.6° |
| C4 | C3 | N8 | 119.1° | 119.2° |
| O13 | C21 | H26 | 110.0° | 110.6° |
| C13 | C14 | C15 | 114.4° | 109.8° |
| C14 | C13 | O3 | 110.3° | 110.6° |
| C14 | C13 | C12 | 106.1° | 104.2° |
| C14 | C13 | H9 | 108.9° | 110.5° |
| C13 | C14 | H11 | 108.0° | 109.9° |
| C14 | C15 | O4 | 110.0° | 109.4° |
| C15 | C14 | H11 | 108.0° | 110.0° |
| C14 | C15 | H12 | 109.3° | 109.5° |
| C14 | C15 | H13 | 109.3° | 109.5° |
| N5 | C8 | C9 | 107.6° | 106.0° |
| C8 | N5 | C10 | 108.2° | 107.4° |
| C8 | C9 | C6 | 119.1° | 118.1° |
| C8 | C9 | N4 | 107.4° | 107.2° |
| N5 | C10 | N4 | 109.1° | 110.0° |
| N5 | C10 | H5 | 125.5° | 125.0° |
| N2 | C6 | C9 | 119.2° | 118.5° |
| N2 | C6 | N1 | 120.5° | 120.8° |
| O3 | C13 | C12 | 112.3° | 110.5° |
| O3 | C13 | H9 | 110.2° | 110.4° |
| C13 | O3 | H10 | 109.5° | 113.9° |
| C5 | N10 | C1 | 121.0° | 121.2° |
| C3 | N8 | C1 | 120.0° | 120.5° |
| C13 | C12 | H7 | 108.8° | 110.9° |
| C12 | C13 | H9 | 109.0° | 110.5° |
| O4 | C15 | H12 | 109.3° | 109.4° |
| O4 | C15 | H13 | 109.4° | 109.5° |
| C6 | C9 | N4 | 133.6° | 134.7° |
| C9 | C6 | N1 | 120.3° | 120.8° |
| C9 | N4 | C10 | 107.7° | 109.4° |
| C6 | N1 | H2 | 109.5° | 120.0° |
| C6 | N1 | H3 | 109.4° | 120.0° |
| N4 | C10 | H5 | 125.4° | 125.0° |
| N10 | C1 | N8 | 121.0° | 122.2° |
| N10 | C1 | N9 | 119.5° | 118.9° |
| N8 | C1 | N9 | 119.5° | 118.9° |
| C1 | N9 | H30 | 109.5° | 120.0° |
| C1 | N9 | H31 | 109.5° | 119.9° |
| H2 | N1 | H3 | 109.5° | 120.0° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H23 | C20 | H24 | 109.5° | 109.4° |
| H23 | C20 | H25 | 109.5° | 109.4° |
| H24 | C20 | H25 | 109.4° | 109.4° |
| H27 | C22 | H28 | 109.4° | 109.4° |
| H27 | C22 | H29 | 109.5° | 109.5° |
| H28 | C22 | H29 | 109.5° | 109.5° |
| H30 | N9 | H31 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P3 | O12 | O9 | 118.3° | 120.0° |
| O11 | P3 | O12 | O10 | 120.6° | 120.0° |
| O11 | P3 | O12 | C16 | 159.2° | 55.0° |
| O11 | P3 | O9 | O10 | 121.6° | 120.0° |
| O11 | P3 | O9 | P2 | 97.1° | 45.0° |
| O11 | P3 | O10 | H16 | 0.0° | 180.0° |
| O12 | P3 | O9 | O10 | 120.1° | 120.0° |
| O12 | P3 | O9 | P2 | 144.6° | 165.0° |
| P3 | O12 | C16 | C17 | 68.0° | 180.0° |
| O12 | P3 | O10 | H16 | 119.8° | 60.0° |
| P3 | O12 | C16 | H17 | 52.3° | 60.0° |
| P3 | O12 | C16 | H18 | 171.6° | 60.0° |
| C16 | O12 | P3 | O9 | 82.4° | 175.0° |
| C16 | O12 | P3 | O10 | 38.7° | 65.0° |
| O12 | C16 | C17 | H17 | 120.4° | 120.0° |
| O12 | C16 | C17 | H18 | 120.4° | 120.0° |
| O12 | C16 | C17 | C18 | 57.0° | 175.7° |
| O12 | C16 | C17 | O13 | 176.8° | 66.5° |
| O12 | C16 | H17 | H18 | 118.9° | 120.0° |
| O12 | C16 | C17 | H19 | 63.5° | 54.6° |
| P3 | O9 | P2 | O7 | 64.7° | 179.9° |
| P3 | O9 | P2 | S1 | 175.8° | 60.0° |
| P3 | O9 | P2 | O8 | 56.5° | 60.1° |
| O9 | P3 | O10 | H16 | 120.9° | 60.0° |
| O10 | P3 | O9 | P2 | 24.5° | 75.0° |
| O9 | P2 | O7 | S1 | 118.6° | 120.0° |
| O9 | P2 | O7 | O8 | 121.6° | 120.0° |
| O9 | P2 | O7 | P1 | 176.6° | 179.9° |
| O9 | P2 | S1 | O8 | 120.4° | 120.0° |
| O9 | P2 | S1 | H15 | 120.4° | 60.0° |
| C16 | C17 | C18 | O14 | 113.7° | 119.9° |
| C16 | C17 | C18 | C19 | 124.2° | 121.5° |
| C16 | C17 | C18 | O13 | 120.8° | 119.4° |
| C16 | C17 | C18 | H19 | 120.4° | 121.1° |
| C16 | C17 | O13 | H19 | 118.9° | 121.1° |
| C16 | C17 | O13 | C21 | 129.1° | 145.9° |
| C17 | C16 | H17 | H18 | 118.9° | 120.0° |
| C16 | C17 | C18 | H20 | 7.1° | 2.7° |
| C22 | N7 | C2 | C4 | 179.8° | 179.8° |
| C22 | N7 | C2 | N6 | 179.9° | 179.9° |
| C22 | N7 | C4 | C5 | 0.2° | 0.2° |
| C22 | N7 | C4 | C3 | 180.0° | 179.9° |
| C22 | N7 | C2 | H1 | 0.1° | 0.1° |
| N7 | C22 | H27 | H28 | 120.0° | 120.0° |
| N7 | C22 | H27 | H29 | 120.0° | 120.0° |
| N7 | C22 | H28 | H29 | 120.0° | 120.1° |
| O14 | C18 | C19 | C17 | 120.8° | 118.7° |
| O14 | C18 | C19 | H20 | 122.2° | 122.4° |
| O14 | C18 | C17 | H20 | 120.8° | 122.6° |
| O14 | C18 | C19 | O15 | 0.1° | 20.4° |
| O14 | C18 | C19 | C21 | 120.7° | 97.8° |
| O14 | C18 | C17 | O13 | 125.4° | 120.7° |
| O14 | C18 | C17 | H19 | 6.7° | 1.2° |
| O14 | C18 | C19 | H22 | 122.4° | 144.0° |
| C19 | C18 | C17 | H20 | 117.1° | 118.8° |
| C18 | C19 | O15 | C20 | 91.6° | 91.5° |
| C18 | C19 | O15 | C21 | 118.2° | 112.7° |
| C18 | C19 | O15 | H22 | 121.7° | 123.6° |
| C18 | C19 | C21 | H22 | 117.0° | 118.2° |
| C19 | C18 | C17 | O13 | 3.4° | 2.1° |
| C18 | C19 | C21 | N6 | 124.3° | 155.5° |
| C18 | C19 | C21 | O13 | 3.5° | 37.0° |
| C19 | C18 | C17 | H19 | 115.4° | 117.4° |
| C19 | C18 | O14 | H21 | 180.0° | 180.0° |
| C18 | C19 | C21 | H26 | 115.7° | 81.5° |
| C17 | C18 | C19 | O15 | 120.7° | 139.1° |
| C17 | C18 | C19 | C21 | 0.1° | 20.9° |
| C18 | C17 | O13 | H19 | 117.9° | 119.5° |
| C18 | C17 | O13 | C21 | 5.9° | 26.5° |
| C18 | C17 | C16 | H17 | 177.3° | 64.3° |
| C18 | C17 | C16 | H18 | 63.4° | 55.7° |
| C17 | C18 | O14 | H21 | 61.6° | 65.3° |
| C17 | C18 | C19 | H22 | 116.9° | 97.3° |
| O5 | P1 | O7 | P2 | 138.7° | 39.9° |
| O5 | P1 | O7 | O6 | 120.2° | 120.0° |
| O5 | P1 | O7 | O4 | 120.2° | 120.0° |
| O5 | P1 | O6 | O4 | 120.2° | 120.0° |
| O5 | P1 | O4 | C15 | 25.1° | 54.9° |
| O5 | P1 | O6 | H14 | 0.0° | 180.0° |
| O7 | P2 | S1 | O8 | 120.4° | 120.0° |
| P2 | O7 | P1 | O6 | 101.1° | 80.1° |
| P2 | O7 | P1 | O4 | 18.6° | 160.0° |
| O7 | P2 | S1 | H15 | 120.4° | 60.0° |
| P1 | O7 | P2 | S1 | 58.0° | 60.1° |
| P1 | O7 | P2 | O8 | 61.8° | 60.0° |
| O7 | P1 | O6 | O4 | 120.5° | 120.0° |
| O7 | P1 | O4 | C15 | 144.8° | 175.0° |
| O7 | P1 | O6 | H14 | 119.3° | 60.0° |
| C20 | O15 | C19 | C21 | 150.2° | 155.8° |
| C20 | O15 | C19 | H22 | 30.2° | 32.2° |
| O15 | C20 | H23 | H24 | 120.0° | 120.0° |
| O15 | C20 | H23 | H25 | 120.0° | 120.1° |
| O15 | C20 | H24 | H25 | 119.9° | 120.1° |
| O15 | C19 | C21 | H22 | 120.9° | 123.6° |
| O15 | C19 | C21 | N6 | 113.6° | 86.3° |
| O15 | C19 | C21 | O13 | 125.7° | 155.2° |
| O15 | C19 | C18 | H20 | 122.2° | 102.0° |
| C19 | O15 | C20 | H23 | 180.0° | 60.0° |
| C19 | O15 | C20 | H24 | 60.0° | 60.0° |
| C19 | O15 | C20 | H25 | 60.0° | 180.0° |
| O15 | C19 | C21 | H26 | 6.5° | 36.8° |
| C19 | C21 | N6 | C2 | 85.2° | 90.5° |
| C19 | C21 | O13 | C17 | 5.9° | 40.1° |
| C19 | C21 | N6 | O13 | 119.3° | 114.0° |
| C19 | C21 | N6 | H26 | 119.7° | 123.0° |
| C19 | C21 | N6 | C3 | 94.7° | 89.6° |
| C19 | C21 | O13 | H26 | 118.4° | 118.5° |
| C21 | C19 | C18 | H20 | 117.1° | 139.7° |
| N7 | C2 | N6 | H1 | 180.0° | 180.0° |
| N7 | C2 | N6 | C21 | 179.9° | 180.0° |
| N7 | C2 | N6 | C3 | 0.0° | 0.1° |
| C2 | N7 | C4 | C5 | 180.0° | 179.6° |
| C2 | N7 | C4 | C3 | 0.1° | 0.1° |
| C2 | N7 | C22 | H27 | 180.0° | 90.0° |
| C2 | N7 | C22 | H28 | 60.0° | 150.0° |
| C2 | N7 | C22 | H29 | 60.0° | 30.0° |
| N6 | C2 | N7 | C4 | 0.1° | 0.1° |
| C2 | N6 | C21 | C3 | 179.9° | 179.9° |
| C2 | N6 | C3 | C4 | 0.1° | 0.0° |
| C2 | N6 | C21 | O13 | 34.1° | 23.6° |
| C2 | N6 | C3 | N8 | 179.9° | 180.0° |
| C2 | N6 | C21 | H26 | 155.1° | 146.5° |
| C17 | O13 | C21 | N6 | 127.1° | 158.5° |
| O13 | C17 | C16 | H17 | 62.8° | 53.5° |
| O13 | C17 | C16 | H18 | 56.5° | 173.5° |
| O13 | C17 | C18 | H20 | 113.8° | 116.7° |
| C17 | O13 | C21 | H26 | 112.5° | 78.4° |
| N7 | C4 | C3 | N6 | 0.1° | 0.1° |
| N7 | C4 | C5 | O16 | 0.1° | 0.3° |
| N7 | C4 | C5 | C3 | 179.8° | 179.7° |
| N7 | C4 | C5 | N10 | 179.9° | 180.0° |
| N7 | C4 | C3 | N8 | 180.0° | 179.9° |
| C4 | N7 | C2 | H1 | 179.9° | 179.9° |
| C4 | N7 | C22 | H27 | 0.1° | 90.2° |
| C4 | N7 | C22 | H28 | 119.8° | 29.8° |
| C4 | N7 | C22 | H29 | 120.2° | 149.8° |
| O8 | P2 | S1 | H15 | 0.0° | 180.0° |
| O6 | P1 | O4 | C15 | 95.5° | 65.0° |
| P1 | O4 | C15 | C14 | 86.6° | 180.0° |
| P1 | O4 | C15 | H12 | 153.3° | 60.0° |
| P1 | O4 | C15 | H13 | 33.5° | 60.0° |
| O4 | P1 | O6 | H14 | 120.2° | 60.0° |
| N3 | C7 | N2 | H4 | 180.0° | 180.0° |
| C7 | N3 | C8 | N5 | 180.0° | 180.0° |
| C7 | N3 | C8 | C9 | 0.0° | 0.2° |
| N3 | C7 | N2 | C6 | 0.0° | 0.0° |
| C8 | N3 | C7 | N2 | 0.0° | 0.0° |
| N3 | C8 | N5 | C11 | 0.0° | 0.0° |
| N3 | C8 | N5 | C9 | 180.0° | 179.8° |
| N3 | C8 | N5 | C10 | 180.0° | 179.9° |
| N3 | C8 | C9 | C6 | 0.0° | 0.5° |
| N3 | C8 | C9 | N4 | 180.0° | 180.0° |
| C8 | N3 | C7 | H4 | 180.0° | 180.0° |
| O1 | C11 | N5 | C12 | 119.4° | 114.0° |
| O1 | C11 | N5 | H6 | 121.2° | 123.1° |
| O1 | C11 | C12 | H6 | 118.8° | 118.7° |
| O1 | C11 | C12 | O2 | 126.3° | 155.3° |
| C11 | O1 | C14 | C13 | 11.5° | 26.6° |
| C11 | O1 | C14 | C15 | 136.4° | 145.9° |
| O1 | C11 | N5 | C8 | 165.0° | 161.0° |
| O1 | C11 | N5 | C10 | 15.0° | 19.0° |
| O1 | C11 | C12 | C13 | 4.3° | 37.0° |
| O1 | C11 | C12 | H7 | 112.7° | 81.1° |
| C11 | O1 | C14 | H11 | 105.4° | 92.9° |
| C14 | O1 | C11 | N5 | 131.3° | 158.6° |
| C14 | O1 | C11 | C12 | 10.0° | 40.1° |
| O1 | C14 | C13 | C15 | 122.0° | 119.4° |
| O1 | C14 | C13 | H11 | 117.7° | 119.5° |
| O1 | C14 | C15 | H11 | 119.0° | 121.2° |
| O1 | C14 | C13 | O3 | 130.0° | 120.8° |
| O1 | C14 | C13 | C12 | 8.2° | 2.1° |
| O1 | C14 | C15 | O4 | 126.2° | 66.5° |
| C14 | O1 | C11 | H6 | 108.0° | 78.5° |
| O1 | C14 | C13 | H9 | 108.9° | 116.6° |
| O1 | C14 | C15 | H12 | 113.7° | 173.6° |
| O1 | C14 | C15 | H13 | 6.1° | 53.5° |
| C7 | N2 | C6 | C9 | 0.0° | 0.3° |
| C7 | N2 | C6 | N1 | 180.0° | 180.0° |
| N5 | C11 | C12 | H6 | 119.7° | 122.8° |
| N5 | C11 | C12 | O2 | 112.1° | 86.3° |
| C11 | N5 | C8 | C10 | 180.0° | 179.9° |
| C11 | N5 | C8 | C9 | 180.0° | 179.8° |
| N5 | C11 | C12 | C13 | 125.9° | 155.5° |
| C11 | N5 | C10 | N4 | 180.0° | 179.8° |
| C11 | N5 | C10 | H5 | 0.0° | 0.0° |
| N5 | C11 | C12 | H7 | 8.8° | 37.3° |
| C11 | C12 | O2 | C13 | 118.3° | 112.7° |
| C11 | C12 | O2 | H7 | 120.2° | 123.7° |
| C11 | C12 | C13 | C14 | 2.3° | 20.9° |
| C12 | C11 | N5 | C8 | 75.6° | 85.0° |
| C12 | C11 | N5 | C10 | 104.4° | 95.1° |
| C11 | C12 | C13 | O3 | 122.9° | 97.9° |
| C11 | C12 | C13 | H7 | 117.0° | 118.2° |
| C11 | C12 | O2 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 114.7° | 139.6° |
| O2 | C12 | C13 | C14 | 118.5° | 139.1° |
| O2 | C12 | C13 | O3 | 2.0° | 20.3° |
| O2 | C12 | C13 | H7 | 122.1° | 123.6° |
| O2 | C12 | C11 | H6 | 7.5° | 36.6° |
| O2 | C12 | C13 | H9 | 124.4° | 102.2° |
| C21 | N6 | C3 | C4 | 180.0° | 179.9° |
| N6 | C21 | O13 | H26 | 120.5° | 123.0° |
| C21 | N6 | C3 | N8 | 0.1° | 0.1° |
| C21 | N6 | C2 | H1 | 0.1° | 0.1° |
| N6 | C21 | C19 | H22 | 7.3° | 37.3° |
| N6 | C3 | C4 | C5 | 180.0° | 179.7° |
| N6 | C3 | C4 | N8 | 179.9° | 180.0° |
| C3 | N6 | C21 | O13 | 146.0° | 156.3° |
| N6 | C3 | N8 | C1 | 179.9° | 179.9° |
| C3 | N6 | C2 | H1 | 180.0° | 180.0° |
| C3 | N6 | C21 | H26 | 25.0° | 33.3° |
| O16 | C5 | C4 | N10 | 180.0° | 179.7° |
| O16 | C5 | C4 | C3 | 179.9° | 180.0° |
| O16 | C5 | N10 | C1 | 180.0° | 179.8° |
| C5 | C4 | C3 | N8 | 0.1° | 0.3° |
| C4 | C5 | N10 | C1 | 0.0° | 0.0° |
| C4 | C5 | O16 | H32 | 180.0° | 90.0° |
| C3 | C4 | C5 | N10 | 0.1° | 0.3° |
| C4 | C3 | N8 | C1 | 0.1° | 0.0° |
| C21 | O13 | C17 | H19 | 112.1° | 93.0° |
| O13 | C21 | C19 | H22 | 113.5° | 81.2° |
| C13 | C14 | C15 | H11 | 120.3° | 121.1° |
| C14 | C13 | O3 | C12 | 118.1° | 114.8° |
| C14 | C13 | O3 | H9 | 120.2° | 122.7° |
| C14 | C13 | C12 | H9 | 117.1° | 118.7° |
| C13 | C14 | C15 | O4 | 113.1° | 175.7° |
| C14 | C13 | C12 | H7 | 119.3° | 97.3° |
| C14 | C13 | O3 | H10 | 180.0° | 176.2° |
| C13 | C14 | C15 | H12 | 7.0° | 55.8° |
| C13 | C14 | C15 | H13 | 126.8° | 64.3° |
| C15 | C14 | C13 | O3 | 107.9° | 119.8° |
| C15 | C14 | C13 | C12 | 130.2° | 121.5° |
| C14 | C15 | O4 | H12 | 120.1° | 120.0° |
| C14 | C15 | O4 | H13 | 120.1° | 120.0° |
| C15 | C14 | C13 | H9 | 13.1° | 2.8° |
| C14 | C15 | H12 | H13 | 119.7° | 120.1° |
| N5 | C8 | C9 | C6 | 180.0° | 179.6° |
| N5 | C8 | C9 | N4 | 0.0° | 0.2° |
| C8 | N5 | C10 | N4 | 0.0° | 0.3° |
| C8 | N5 | C10 | H5 | 180.0° | 179.9° |
| C8 | N5 | C11 | H6 | 43.8° | 37.9° |
| C9 | C8 | N5 | C10 | 0.0° | 0.3° |
| C8 | C9 | C6 | N2 | 0.0° | 0.6° |
| C8 | C9 | C6 | N4 | 180.0° | 179.3° |
| C8 | C9 | C6 | N1 | 180.0° | 179.8° |
| C8 | C9 | N4 | C10 | 0.0° | 0.0° |
| N5 | C10 | N4 | C9 | 0.0° | 0.2° |
| N5 | C10 | N4 | H5 | 180.0° | 179.8° |
| C10 | N5 | C11 | H6 | 136.3° | 142.0° |
| N2 | C6 | C9 | N1 | 180.0° | 179.7° |
| N2 | C6 | C9 | N4 | 180.0° | 179.8° |
| N2 | C6 | N1 | H2 | 0.0° | 0.0° |
| N2 | C6 | N1 | H3 | 120.0° | 180.0° |
| C6 | N2 | C7 | H4 | 180.0° | 179.9° |
| O3 | C13 | C12 | H9 | 122.4° | 122.5° |
| O3 | C13 | C12 | H7 | 120.1° | 143.9° |
| O3 | C13 | C14 | H11 | 12.3° | 1.3° |
| C5 | N10 | C1 | N8 | 0.0° | 0.2° |
| C5 | N10 | C1 | N9 | 180.0° | 180.0° |
| N10 | C5 | O16 | H32 | 0.0° | 89.7° |
| C3 | N8 | C1 | N10 | 0.0° | 0.2° |
| C3 | N8 | C1 | N9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H6 | 114.5° | 81.7° |
| C13 | C12 | O2 | H8 | 61.7° | 67.3° |
| C12 | C13 | O3 | H10 | 62.0° | 61.4° |
| C12 | C13 | C14 | H11 | 109.5° | 117.4° |
| O4 | C15 | C14 | H11 | 7.2° | 54.6° |
| O4 | C15 | H12 | H13 | 119.8° | 120.0° |
| C6 | C9 | N4 | C10 | 180.0° | 179.3° |
| C9 | C6 | N1 | H2 | 180.0° | 179.7° |
| C9 | C6 | N1 | H3 | 60.0° | 0.3° |
| N4 | C9 | C6 | N1 | 0.0° | 0.5° |
| C9 | N4 | C10 | H5 | 180.0° | 180.0° |
| C6 | N1 | H2 | H3 | 120.0° | 180.0° |
| N10 | C1 | N8 | N9 | 180.0° | 179.7° |
| N10 | C1 | N9 | H30 | 0.0° | 179.8° |
| N10 | C1 | N9 | H31 | 120.0° | 0.3° |
| N8 | C1 | N9 | H30 | 180.0° | 0.0° |
| N8 | C1 | N9 | H31 | 60.0° | 180.0° |
| C1 | N9 | H30 | H31 | 120.0° | 179.9° |
| H6 | C11 | C12 | H7 | 128.5° | 160.2° |
| H7 | C12 | O2 | H8 | 59.8° | 56.3° |
| H7 | C12 | C13 | H9 | 2.3° | 21.4° |
| H9 | C13 | O3 | H10 | 59.7° | 61.1° |
| H9 | C13 | C14 | H11 | 133.3° | 123.9° |
| H11 | C14 | C15 | H12 | 127.3° | 65.3° |
| H11 | C14 | C15 | H13 | 112.9° | 174.6° |
| H17 | C16 | C17 | H19 | 56.9° | 174.6° |
| H18 | C16 | C17 | H19 | 176.2° | 65.4° |
| H19 | C17 | C18 | H20 | 127.5° | 123.8° |
| H20 | C18 | O14 | H21 | 58.5° | 57.5° |
| H20 | C18 | C19 | H22 | 0.2° | 21.6° |
| H22 | C19 | C21 | H26 | 127.3° | 160.3° |
| H23 | C20 | H24 | H25 | 120.0° | 119.9° |
| H27 | C22 | H28 | H29 | 120.0° | 120.0° |
