AJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | P3 | doub | 1.48Å | 1.51Å | |
| S3 | P3 | sing | 2.12Å | 2.09Å | |
| S3 | C16 | sing | 1.81Å | 1.76Å | |
| P3 | O11 | sing | 1.61Å | 1.51Å | |
| P3 | O9 | sing | 1.61Å | 1.62Å | |
| S2 | P2 | sing | 2.12Å | 2.07Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | O12 | sing | 1.44Å | 1.43Å | |
| C17 | C18 | sing | 1.54Å | 1.51Å | |
| O9 | P2 | sing | 1.61Å | 1.61Å | |
| O12 | C20 | sing | 1.44Å | 1.43Å | |
| P2 | O7 | sing | 1.61Å | 1.61Å | |
| P2 | O8 | doub | 1.48Å | 1.48Å | |
| C18 | O13 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.55Å | 1.51Å | |
| O7 | P1 | sing | 1.61Å | 1.61Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C20 | N6 | sing | 1.47Å | 1.48Å | |
| O5 | P1 | doub | 1.48Å | 1.51Å | |
| O6 | P1 | sing | 1.61Å | 1.51Å | |
| C19 | O14 | sing | 1.43Å | 1.43Å | |
| P1 | S1 | sing | 2.12Å | 2.05Å | |
| N4 | C10 | doub | 1.30Å | 1.35Å | Aromatic |
| N4 | C9 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | N6 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| O3 | C12 | sing | 1.43Å | 1.43Å | |
| N6 | C1 | sing | 1.37Å | 1.33Å | Aromatic |
| O1 | C6 | doub | 1.22Å | 1.25Å | |
| C10 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.55Å | 1.51Å | |
| C12 | C11 | sing | 1.55Å | 1.52Å | |
| C9 | C6 | sing | 1.47Å | 1.39Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N7 | C21 | sing | 1.46Å | 1.49Å | |
| N7 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.34Å | |
| C1 | N8 | sing | 1.34Å | 1.35Å | |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | O4 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| N5 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N5 | C11 | sing | 1.47Å | 1.48Å | |
| N8 | C5 | doub | 1.31Å | 1.35Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | |
| C8 | N3 | sing | 1.37Å | 1.35Å | |
| N1 | C7 | doub | 1.32Å | 1.34Å | |
| C11 | O2 | sing | 1.44Å | 1.43Å | |
| S1 | C15 | sing | 1.81Å | 1.76Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | N9 | sing | 1.37Å | 1.36Å | |
| C5 | N10 | sing | 1.36Å | 1.36Å | |
| C3 | N10 | sing | 1.35Å | 1.35Å | |
| C3 | O15 | doub | 1.22Å | 1.36Å | |
| N3 | C7 | sing | 1.36Å | 1.35Å | |
| C7 | N2 | sing | 1.37Å | 1.35Å | |
| C14 | O2 | sing | 1.44Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| O4 | 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 | |
| S2 | H15 | sing | 1.34Å | 1.30Å | |
| O11 | 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 | |
| O13 | H21 | sing | 0.97Å | 0.95Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| O14 | H23 | sing | 0.97Å | 0.95Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| N9 | H28 | sing | 0.97Å | 1.00Å | |
| N9 | H29 | sing | 0.97Å | 1.00Å | |
| N10 | H30 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | P3 | S3 | 108.3° | 109.5° |
| O10 | P3 | O11 | 108.3° | 109.5° |
| O10 | P3 | O9 | 106.1° | 109.5° |
| P3 | S3 | C16 | 115.6° | 103.0° |
| S3 | P3 | O11 | 109.1° | 109.4° |
| S3 | P3 | O9 | 117.2° | 109.5° |
| S3 | C16 | C17 | 112.2° | 109.5° |
| S3 | C16 | H17 | 108.8° | 109.5° |
| S3 | C16 | H18 | 108.8° | 109.5° |
| O11 | P3 | O9 | 107.6° | 109.5° |
| P3 | O11 | H16 | 109.5° | 114.0° |
| P3 | O9 | P2 | 127.6° | 134.0° |
| S2 | P2 | O9 | 112.7° | 109.5° |
| S2 | P2 | O7 | 110.4° | 109.5° |
| S2 | P2 | O8 | 106.9° | 109.5° |
| P2 | S2 | H15 | 102.0° | 103.0° |
| C16 | C17 | O12 | 108.9° | 109.9° |
| C16 | C17 | C18 | 109.7° | 109.9° |
| C17 | C16 | H17 | 108.8° | 109.4° |
| C17 | C16 | H18 | 108.8° | 109.4° |
| C16 | C17 | H19 | 110.4° | 109.9° |
| O12 | C17 | C18 | 105.6° | 107.3° |
| C17 | O12 | C20 | 110.4° | 107.0° |
| O12 | C17 | H19 | 111.7° | 109.9° |
| C17 | C18 | O13 | 109.0° | 110.5° |
| C17 | C18 | C19 | 102.7° | 104.2° |
| C18 | C17 | H19 | 110.5° | 110.0° |
| C17 | C18 | H20 | 111.1° | 110.5° |
| O9 | P2 | O7 | 108.0° | 109.5° |
| O9 | P2 | O8 | 109.0° | 109.4° |
| O12 | C20 | C19 | 105.6° | 103.5° |
| O12 | C20 | N6 | 110.7° | 110.6° |
| O12 | C20 | H24 | 110.4° | 110.6° |
| O7 | P2 | O8 | 109.9° | 109.4° |
| P2 | O7 | P1 | 121.7° | 134.0° |
| O13 | C18 | C19 | 110.1° | 110.4° |
| O13 | C18 | H20 | 112.4° | 110.5° |
| C18 | O13 | H21 | 109.5° | 114.0° |
| C18 | C19 | C20 | 102.3° | 102.1° |
| C18 | C19 | O14 | 110.9° | 110.9° |
| C19 | C18 | H20 | 111.1° | 110.6° |
| C18 | C19 | H22 | 110.3° | 110.9° |
| O7 | P1 | O5 | 108.3° | 109.5° |
| O7 | P1 | O6 | 108.9° | 109.5° |
| O7 | P1 | S1 | 108.9° | 109.4° |
| C19 | C20 | N6 | 111.3° | 110.6° |
| C20 | C19 | O14 | 111.4° | 110.9° |
| C20 | C19 | H22 | 110.1° | 111.0° |
| C19 | C20 | H24 | 109.2° | 110.6° |
| C20 | N6 | C4 | 126.6° | 126.3° |
| C20 | N6 | C1 | 125.4° | 126.2° |
| N6 | C20 | H24 | 109.6° | 110.7° |
| O5 | P1 | O6 | 109.8° | 109.5° |
| O5 | P1 | S1 | 110.4° | 109.5° |
| O6 | P1 | S1 | 110.5° | 109.5° |
| P1 | O6 | H14 | 109.5° | 114.0° |
| O14 | C19 | H22 | 111.5° | 110.8° |
| C19 | O14 | H23 | 109.5° | 114.0° |
| P1 | S1 | C15 | 109.6° | 103.0° |
| C10 | N4 | C9 | 107.5° | 109.1° |
| N4 | C10 | N5 | 109.0° | 109.5° |
| N4 | C10 | H5 | 125.5° | 125.2° |
| N4 | C9 | C6 | 133.4° | 134.5° |
| N4 | C9 | C8 | 107.5° | 107.4° |
| N6 | C4 | N7 | 109.8° | 109.8° |
| C4 | N6 | C1 | 108.1° | 107.5° |
| N6 | C4 | H1 | 125.1° | 125.1° |
| C4 | N7 | C21 | 124.8° | 125.3° |
| C4 | N7 | C2 | 106.5° | 109.3° |
| N7 | C4 | H1 | 125.1° | 125.1° |
| O3 | C12 | C13 | 110.9° | 110.5° |
| O3 | C12 | C11 | 110.2° | 110.5° |
| O3 | C12 | H7 | 111.2° | 110.6° |
| C12 | O3 | H8 | 109.5° | 114.0° |
| N6 | C1 | N8 | 133.9° | 134.2° |
| N6 | C1 | C2 | 106.8° | 106.1° |
| O1 | C6 | C9 | 120.3° | 120.7° |
| O1 | C6 | N1 | 120.2° | 120.7° |
| C10 | N5 | C8 | 108.4° | 107.5° |
| C10 | N5 | C11 | 126.1° | 126.2° |
| N5 | C10 | H5 | 125.5° | 125.2° |
| C13 | C12 | C11 | 104.3° | 104.1° |
| C12 | C13 | O4 | 109.7° | 110.5° |
| C12 | C13 | C14 | 105.4° | 104.0° |
| C13 | C12 | H7 | 110.0° | 110.5° |
| C12 | C13 | H9 | 110.2° | 110.4° |
| C12 | C11 | N5 | 110.0° | 110.3° |
| C12 | C11 | O2 | 106.6° | 104.8° |
| C12 | C11 | H6 | 109.1° | 110.5° |
| C11 | C12 | H7 | 110.0° | 110.5° |
| C6 | C9 | C8 | 119.1° | 118.1° |
| C9 | C6 | N1 | 119.5° | 118.6° |
| C9 | C8 | N5 | 107.6° | 106.4° |
| C9 | C8 | N3 | 119.5° | 118.9° |
| C21 | N7 | C2 | 128.7° | 125.4° |
| N7 | C21 | H25 | 109.5° | 109.5° |
| N7 | C21 | H26 | 109.5° | 109.4° |
| N7 | C21 | H27 | 109.5° | 109.5° |
| N7 | C2 | C1 | 108.8° | 107.3° |
| N7 | C2 | C3 | 130.2° | 134.1° |
| C6 | N1 | C7 | 121.0° | 121.4° |
| N8 | C1 | C2 | 119.2° | 119.7° |
| C1 | N8 | C5 | 119.9° | 121.2° |
| C1 | C2 | C3 | 121.0° | 118.6° |
| O4 | C13 | C14 | 110.0° | 110.5° |
| O4 | C13 | H9 | 111.4° | 110.5° |
| C13 | O4 | H10 | 109.5° | 114.0° |
| C13 | C14 | C15 | 112.4° | 110.4° |
| C13 | C14 | O2 | 107.1° | 104.8° |
| C14 | C13 | H9 | 110.1° | 110.6° |
| C13 | C14 | H11 | 109.1° | 110.4° |
| C8 | N5 | C11 | 125.5° | 126.3° |
| N5 | C8 | N3 | 132.9° | 134.7° |
| N5 | C11 | O2 | 111.3° | 110.4° |
| N5 | C11 | H6 | 109.5° | 110.4° |
| N8 | C5 | N9 | 119.4° | 119.1° |
| N8 | C5 | N10 | 121.1° | 121.9° |
| C2 | C3 | N10 | 117.6° | 118.4° |
| C2 | C3 | O15 | 123.1° | 120.8° |
| C8 | N3 | C7 | 120.0° | 120.5° |
| C8 | N3 | H4 | 120.0° | 119.7° |
| N1 | C7 | N3 | 120.9° | 122.5° |
| N1 | C7 | N2 | 119.6° | 118.7° |
| C11 | O2 | C14 | 110.9° | 105.3° |
| O2 | C11 | H6 | 110.3° | 110.4° |
| S1 | C15 | C14 | 111.2° | 109.5° |
| S1 | C15 | H12 | 109.1° | 109.4° |
| S1 | C15 | H13 | 109.0° | 109.5° |
| C15 | C14 | O2 | 108.6° | 110.4° |
| C15 | C14 | H11 | 109.1° | 110.4° |
| C14 | C15 | H12 | 109.0° | 109.5° |
| C14 | C15 | H13 | 109.0° | 109.5° |
| N9 | C5 | N10 | 119.5° | 119.0° |
| C5 | N9 | H28 | 120.0° | 120.0° |
| C5 | N9 | H29 | 120.0° | 120.0° |
| C5 | N10 | C3 | 121.2° | 120.3° |
| C5 | N10 | H30 | 119.4° | 119.8° |
| N10 | C3 | O15 | 119.3° | 120.8° |
| C3 | N10 | H30 | 119.4° | 119.9° |
| N3 | C7 | N2 | 119.5° | 118.7° |
| C7 | N3 | H4 | 120.0° | 119.8° |
| C7 | N2 | H2 | 120.0° | 120.0° |
| C7 | N2 | H3 | 120.0° | 120.0° |
| O2 | C14 | H11 | 110.4° | 110.3° |
| H2 | N2 | H3 | 120.0° | 120.0° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
| H25 | C21 | H27 | 109.5° | 109.5° |
| H26 | C21 | H27 | 109.4° | 109.4° |
| H28 | N9 | H29 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | P3 | S3 | O11 | 117.7° | 120.0° |
| O10 | P3 | S3 | O9 | 119.8° | 120.0° |
| O10 | P3 | S3 | C16 | 174.3° | 60.0° |
| O10 | P3 | O11 | O9 | 114.3° | 120.0° |
| O10 | P3 | O9 | P2 | 100.9° | 59.9° |
| O10 | P3 | O11 | H16 | 0.0° | 180.0° |
| S3 | P3 | O11 | O9 | 128.1° | 120.0° |
| P3 | S3 | C16 | C17 | 72.5° | 75.0° |
| S3 | P3 | O9 | P2 | 20.0° | 180.0° |
| S3 | P3 | O11 | H16 | 117.7° | 60.0° |
| P3 | S3 | C16 | H17 | 167.1° | 165.0° |
| P3 | S3 | C16 | H18 | 47.9° | 45.0° |
| C16 | S3 | P3 | O11 | 68.0° | 60.0° |
| C16 | S3 | P3 | O9 | 54.4° | 180.0° |
| S3 | C16 | C17 | H17 | 120.4° | 120.0° |
| S3 | C16 | C17 | H18 | 120.4° | 120.0° |
| S3 | C16 | C17 | O12 | 154.1° | 66.5° |
| S3 | C16 | C17 | C18 | 90.9° | 175.7° |
| S3 | C16 | H17 | H18 | 118.7° | 120.1° |
| S3 | C16 | C17 | H19 | 31.1° | 54.6° |
| O11 | P3 | O9 | P2 | 143.3° | 60.1° |
| P3 | O9 | P2 | S2 | 53.3° | 60.0° |
| P3 | O9 | P2 | O7 | 68.9° | 180.0° |
| P3 | O9 | P2 | O8 | 171.7° | 60.1° |
| O9 | P3 | O11 | H16 | 114.2° | 60.0° |
| S2 | P2 | O9 | O7 | 122.2° | 120.0° |
| S2 | P2 | O9 | O8 | 118.4° | 120.0° |
| S2 | P2 | O7 | O8 | 117.7° | 120.1° |
| S2 | P2 | O7 | P1 | 74.3° | 60.0° |
| C16 | C17 | O12 | C18 | 117.7° | 119.4° |
| C16 | C17 | O12 | H19 | 122.2° | 121.0° |
| C16 | C17 | C18 | H19 | 121.9° | 121.1° |
| C16 | C17 | O12 | C20 | 106.0° | 145.9° |
| C16 | C17 | C18 | O13 | 156.2° | 119.9° |
| C16 | C17 | C18 | C19 | 87.1° | 121.5° |
| C17 | C16 | H17 | H18 | 118.8° | 119.9° |
| C16 | C17 | C18 | H20 | 31.8° | 2.7° |
| O12 | C17 | C18 | H19 | 120.9° | 119.5° |
| O12 | C17 | C18 | O13 | 86.6° | 120.7° |
| O12 | C17 | C18 | C19 | 30.1° | 2.1° |
| C17 | O12 | C20 | C19 | 11.5° | 40.1° |
| C17 | O12 | C20 | N6 | 132.1° | 158.6° |
| O12 | C17 | C16 | H17 | 33.7° | 53.6° |
| O12 | C17 | C16 | H18 | 85.5° | 173.5° |
| O12 | C17 | C18 | H20 | 149.0° | 116.7° |
| C17 | O12 | C20 | H24 | 106.3° | 78.4° |
| C18 | C17 | O12 | C20 | 11.7° | 26.5° |
| C17 | C18 | O13 | C19 | 111.9° | 114.7° |
| C17 | C18 | O13 | H20 | 123.6° | 122.6° |
| C17 | C18 | C19 | H20 | 118.9° | 118.7° |
| C17 | C18 | C19 | C20 | 36.1° | 20.9° |
| C17 | C18 | C19 | O14 | 155.0° | 139.1° |
| C18 | C17 | C16 | H17 | 148.7° | 64.3° |
| C18 | C17 | C16 | H18 | 29.6° | 55.7° |
| C17 | C18 | O13 | H21 | 180.0° | 180.0° |
| C17 | C18 | C19 | H22 | 81.0° | 97.4° |
| O9 | P2 | O7 | O8 | 118.8° | 119.9° |
| O9 | P2 | O7 | P1 | 162.2° | 180.0° |
| O9 | P2 | S2 | H15 | 119.6° | 60.0° |
| O12 | C20 | C19 | C18 | 29.8° | 37.0° |
| O12 | C20 | C19 | N6 | 120.1° | 118.5° |
| O12 | C20 | C19 | H24 | 118.7° | 118.5° |
| O12 | C20 | N6 | H24 | 122.0° | 123.0° |
| O12 | C20 | C19 | O14 | 148.4° | 155.2° |
| O12 | C20 | N6 | C4 | 63.3° | 23.5° |
| O12 | C20 | N6 | C1 | 116.3° | 156.2° |
| C20 | O12 | C17 | H19 | 131.8° | 93.0° |
| O12 | C20 | C19 | H22 | 87.4° | 81.2° |
| P2 | O7 | P1 | O5 | 140.0° | 60.0° |
| P2 | O7 | P1 | O6 | 20.6° | 60.1° |
| P2 | O7 | P1 | S1 | 99.9° | 180.0° |
| O7 | P2 | S2 | H15 | 119.5° | 60.0° |
| O8 | P2 | O7 | P1 | 43.4° | 60.1° |
| O8 | P2 | S2 | H15 | 0.0° | 180.0° |
| O13 | C18 | C19 | H20 | 125.2° | 122.6° |
| O13 | C18 | C19 | C20 | 79.8° | 97.8° |
| O13 | C18 | C19 | O14 | 39.1° | 20.4° |
| O13 | C18 | C17 | H19 | 34.3° | 1.2° |
| O13 | C18 | C19 | H22 | 163.1° | 144.0° |
| C18 | C19 | C20 | O14 | 118.5° | 118.2° |
| C18 | C19 | C20 | H22 | 117.2° | 118.2° |
| C18 | C19 | C20 | N6 | 150.0° | 155.5° |
| C18 | C19 | O14 | H22 | 123.3° | 123.6° |
| C19 | C18 | C17 | H19 | 151.0° | 117.4° |
| C19 | C18 | O13 | H21 | 68.1° | 65.3° |
| C18 | C19 | O14 | H23 | 180.0° | 61.5° |
| C18 | C19 | C20 | H24 | 88.8° | 81.5° |
| O7 | P1 | O5 | O6 | 118.7° | 120.0° |
| O7 | P1 | O5 | S1 | 119.2° | 120.0° |
| O7 | P1 | O6 | S1 | 119.6° | 120.0° |
| O7 | P1 | S1 | C15 | 61.0° | 180.0° |
| O7 | P1 | O6 | H14 | 118.4° | 60.0° |
| C19 | C20 | N6 | H24 | 120.9° | 123.0° |
| C20 | C19 | O14 | H22 | 123.4° | 123.7° |
| C19 | C20 | N6 | C4 | 53.8° | 90.5° |
| C19 | C20 | N6 | C1 | 126.6° | 89.7° |
| C20 | C19 | C18 | H20 | 155.0° | 139.6° |
| C20 | C19 | O14 | H23 | 66.8° | 174.2° |
| N6 | C20 | C19 | O14 | 91.5° | 86.3° |
| C20 | N6 | C4 | C1 | 179.6° | 179.8° |
| C20 | N6 | C4 | N7 | 179.8° | 180.0° |
| C20 | N6 | C1 | N8 | 0.4° | 0.2° |
| C20 | N6 | C1 | C2 | 179.7° | 179.9° |
| C20 | N6 | C4 | H1 | 0.3° | 0.1° |
| N6 | C20 | C19 | H22 | 32.7° | 37.3° |
| O5 | P1 | O6 | S1 | 122.0° | 120.0° |
| O5 | P1 | S1 | C15 | 179.8° | 60.1° |
| O5 | P1 | O6 | H14 | 0.0° | 180.0° |
| O6 | P1 | S1 | C15 | 58.6° | 60.0° |
| O14 | C19 | C18 | H20 | 86.1° | 102.2° |
| O14 | C19 | C20 | H24 | 29.7° | 36.7° |
| P1 | S1 | C15 | C14 | 115.5° | 75.0° |
| P1 | S1 | C15 | H12 | 124.2° | 45.0° |
| P1 | S1 | C15 | H13 | 4.7° | 165.0° |
| S1 | P1 | O6 | H14 | 122.0° | 60.0° |
| N4 | C10 | N5 | H5 | 180.0° | 179.6° |
| C10 | N4 | C9 | C6 | 180.0° | 180.0° |
| C10 | N4 | C9 | C8 | 0.0° | 0.2° |
| N4 | C10 | N5 | C8 | 0.1° | 0.5° |
| N4 | C10 | N5 | C11 | 179.9° | 180.0° |
| N4 | C9 | C6 | O1 | 0.1° | 0.1° |
| C9 | N4 | C10 | N5 | 0.1° | 0.4° |
| N4 | C9 | C6 | C8 | 179.9° | 179.8° |
| N4 | C9 | C6 | N1 | 180.0° | 179.7° |
| N4 | C9 | C8 | N5 | 0.0° | 0.1° |
| N4 | C9 | C8 | N3 | 179.9° | 179.6° |
| C9 | N4 | C10 | H5 | 179.9° | 180.0° |
| N6 | C4 | N7 | H1 | 180.0° | 180.0° |
| N6 | C4 | N7 | C21 | 179.9° | 180.0° |
| N6 | C4 | N7 | C2 | 0.1° | 0.1° |
| C4 | N6 | C1 | N8 | 180.0° | 180.0° |
| C4 | N6 | C1 | C2 | 0.1° | 0.3° |
| C4 | N6 | C20 | H24 | 174.8° | 146.5° |
| N7 | C4 | N6 | C1 | 0.2° | 0.2° |
| C4 | N7 | C21 | C2 | 179.9° | 179.9° |
| C4 | N7 | C2 | C1 | 0.1° | 0.1° |
| C4 | N7 | C2 | C3 | 179.8° | 179.9° |
| C4 | N7 | C21 | H25 | 180.0° | 90.0° |
| C4 | N7 | C21 | H26 | 60.0° | 150.0° |
| C4 | N7 | C21 | H27 | 60.0° | 30.1° |
| O3 | C12 | C13 | C11 | 118.6° | 118.6° |
| O3 | C12 | C13 | H7 | 123.5° | 122.7° |
| O3 | C12 | C11 | H7 | 123.0° | 122.7° |
| O3 | C12 | C13 | O4 | 22.0° | 0.0° |
| O3 | C12 | C13 | C14 | 140.3° | 118.7° |
| O3 | C12 | C11 | N5 | 95.9° | 98.6° |
| O3 | C12 | C11 | O2 | 143.2° | 142.6° |
| O3 | C12 | C11 | H6 | 24.2° | 23.7° |
| O3 | C12 | C13 | H9 | 101.0° | 122.6° |
| N6 | C1 | C2 | N7 | 0.0° | 0.2° |
| N6 | C1 | N8 | C2 | 179.9° | 179.6° |
| N6 | C1 | N8 | C5 | 179.9° | 179.7° |
| N6 | C1 | C2 | C3 | 179.8° | 179.7° |
| C1 | N6 | C4 | H1 | 179.9° | 179.7° |
| C1 | N6 | C20 | H24 | 5.7° | 33.3° |
| O1 | C6 | C9 | N1 | 180.0° | 179.8° |
| O1 | C6 | C9 | C8 | 180.0° | 179.7° |
| O1 | C6 | N1 | C7 | 180.0° | 180.0° |
| C10 | N5 | C11 | C12 | 49.5° | 91.9° |
| C10 | N5 | C8 | C9 | 0.0° | 0.4° |
| C10 | N5 | C8 | C11 | 179.8° | 179.5° |
| C10 | N5 | C8 | N3 | 180.0° | 179.3° |
| C10 | N5 | C11 | O2 | 68.3° | 23.5° |
| C10 | N5 | C11 | H6 | 169.4° | 145.8° |
| C13 | C12 | C11 | H7 | 117.9° | 118.7° |
| C12 | C13 | O4 | C14 | 115.4° | 114.7° |
| C12 | C13 | O4 | H9 | 122.3° | 122.6° |
| C12 | C13 | C14 | H9 | 118.8° | 118.6° |
| C13 | C12 | C11 | N5 | 145.0° | 142.9° |
| C13 | C12 | C11 | O2 | 24.1° | 24.0° |
| C12 | C13 | C14 | C15 | 107.3° | 142.8° |
| C12 | C13 | C14 | O2 | 12.0° | 23.9° |
| C13 | C12 | C11 | H6 | 94.9° | 94.9° |
| C13 | C12 | O3 | H8 | 180.0° | 61.5° |
| C12 | C13 | O4 | H10 | 180.0° | 61.4° |
| C12 | C13 | C14 | H11 | 131.5° | 94.9° |
| C11 | C12 | C13 | O4 | 96.6° | 118.6° |
| C11 | C12 | C13 | C14 | 21.7° | 0.1° |
| C12 | C11 | N5 | C8 | 130.2° | 87.5° |
| C12 | C11 | N5 | O2 | 117.9° | 115.3° |
| C12 | C11 | N5 | H6 | 119.9° | 122.3° |
| C12 | C11 | O2 | H6 | 118.2° | 118.9° |
| C12 | C11 | O2 | C14 | 17.5° | 40.5° |
| C11 | C12 | O3 | H8 | 65.0° | 176.1° |
| C11 | C12 | C13 | H9 | 140.4° | 118.8° |
| C6 | C9 | C8 | N5 | 179.9° | 179.7° |
| C6 | C9 | C8 | N3 | 0.0° | 0.5° |
| C9 | C6 | N1 | C7 | 0.0° | 0.2° |
| C8 | C9 | C6 | N1 | 0.0° | 0.5° |
| C9 | C8 | N5 | N3 | 179.9° | 179.7° |
| C9 | C8 | N5 | C11 | 179.8° | 179.9° |
| C9 | C8 | N3 | C7 | 0.0° | 0.3° |
| C9 | C8 | N3 | H4 | 180.0° | 179.7° |
| C21 | N7 | C2 | C1 | 180.0° | 179.8° |
| C21 | N7 | C2 | C3 | 0.2° | 0.2° |
| C21 | N7 | C4 | H1 | 0.0° | 0.1° |
| N7 | C21 | H25 | H26 | 120.0° | 120.0° |
| N7 | C21 | H25 | H27 | 120.0° | 120.1° |
| N7 | C21 | H26 | H27 | 120.0° | 120.0° |
| N7 | C2 | C1 | N8 | 179.9° | 180.0° |
| N7 | C2 | C1 | C3 | 179.8° | 180.0° |
| N7 | C2 | C3 | N10 | 179.9° | 180.0° |
| N7 | C2 | C3 | O15 | 0.2° | 0.1° |
| C2 | N7 | C4 | H1 | 179.9° | 179.9° |
| C2 | N7 | C21 | H25 | 0.1° | 90.1° |
| C2 | N7 | C21 | H26 | 120.0° | 29.9° |
| C2 | N7 | C21 | H27 | 120.1° | 149.9° |
| C6 | N1 | C7 | N3 | 0.0° | 0.0° |
| C6 | N1 | C7 | N2 | 180.0° | 179.9° |
| N8 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N8 | C5 | N9 | 180.0° | 180.0° |
| C1 | N8 | C5 | N10 | 0.1° | 0.0° |
| C2 | C1 | N8 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | N10 | 0.2° | 0.0° |
| C1 | C2 | C3 | O15 | 180.0° | 179.9° |
| O4 | C13 | C14 | H9 | 123.1° | 122.7° |
| O4 | C13 | C14 | C15 | 134.6° | 98.5° |
| O4 | C13 | C14 | O2 | 106.1° | 142.6° |
| O4 | C13 | C12 | H7 | 145.5° | 122.7° |
| O4 | C13 | C14 | H11 | 13.4° | 23.8° |
| C13 | C14 | O2 | C11 | 3.4° | 40.5° |
| C13 | C14 | C15 | S1 | 62.6° | 175.0° |
| C13 | C14 | C15 | O2 | 118.3° | 115.4° |
| C13 | C14 | C15 | H11 | 121.2° | 122.3° |
| C13 | C14 | O2 | H11 | 118.7° | 118.8° |
| C14 | C13 | C12 | H7 | 96.2° | 118.6° |
| C14 | C13 | O4 | H10 | 64.6° | 176.1° |
| C13 | C14 | C15 | H12 | 177.2° | 55.0° |
| C13 | C14 | C15 | H13 | 57.7° | 65.0° |
| C8 | N5 | C11 | O2 | 111.9° | 157.1° |
| N5 | C8 | N3 | C7 | 180.0° | 180.0° |
| N5 | C8 | N3 | H4 | 0.1° | 0.0° |
| C8 | N5 | C10 | H5 | 179.9° | 179.9° |
| C8 | N5 | C11 | H6 | 10.4° | 34.8° |
| C11 | N5 | C8 | N3 | 0.2° | 0.2° |
| N5 | C11 | O2 | H6 | 121.8° | 122.3° |
| N5 | C11 | O2 | C14 | 137.4° | 159.3° |
| C11 | N5 | C10 | H5 | 0.1° | 0.4° |
| N5 | C11 | C12 | H7 | 27.0° | 24.2° |
| N8 | C5 | N9 | N10 | 179.9° | 180.0° |
| N8 | C5 | N10 | C3 | 0.0° | 0.0° |
| N8 | C5 | N9 | H28 | 0.0° | 180.0° |
| N8 | C5 | N9 | H29 | 180.0° | 0.1° |
| N8 | C5 | N10 | H30 | 180.0° | 180.0° |
| C2 | C3 | N10 | C5 | 0.1° | 0.0° |
| C2 | C3 | N10 | O15 | 179.8° | 179.9° |
| C2 | C3 | N10 | H30 | 179.9° | 180.0° |
| C8 | N3 | C7 | N1 | 0.0° | 0.1° |
| C8 | N3 | C7 | H4 | 180.0° | 180.0° |
| C8 | N3 | C7 | N2 | 179.9° | 180.0° |
| N1 | C7 | N3 | N2 | 180.0° | 179.9° |
| N1 | C7 | N2 | H2 | 0.0° | 0.1° |
| N1 | C7 | N2 | H3 | 180.0° | 180.0° |
| N1 | C7 | N3 | H4 | 180.0° | 180.0° |
| C11 | O2 | C14 | C15 | 125.1° | 159.3° |
| O2 | C11 | C12 | H7 | 93.8° | 94.7° |
| C11 | O2 | C14 | H11 | 115.3° | 78.3° |
| S1 | C15 | C14 | H12 | 120.3° | 119.9° |
| S1 | C15 | C14 | H13 | 120.2° | 120.0° |
| S1 | C15 | C14 | O2 | 179.1° | 69.7° |
| S1 | C15 | C14 | H11 | 58.6° | 52.7° |
| S1 | C15 | H12 | H13 | 119.2° | 120.0° |
| C15 | C14 | O2 | H11 | 119.6° | 122.4° |
| C15 | C14 | C13 | H9 | 11.5° | 24.2° |
| C14 | C15 | H12 | H13 | 119.2° | 120.0° |
| N9 | C5 | N10 | C3 | 179.9° | 180.0° |
| C5 | N9 | H28 | H29 | 180.0° | 179.9° |
| N9 | C5 | N10 | H30 | 0.1° | 0.0° |
| C5 | N10 | C3 | H30 | 180.0° | 180.0° |
| C5 | N10 | C3 | O15 | 179.9° | 179.9° |
| N10 | C5 | N9 | H28 | 179.9° | 0.0° |
| N10 | C5 | N9 | H29 | 0.1° | 179.9° |
| O15 | C3 | N10 | H30 | 0.1° | 0.1° |
| N3 | C7 | N2 | H2 | 180.0° | 180.0° |
| N3 | C7 | N2 | H3 | 0.0° | 0.1° |
| C7 | N2 | H2 | H3 | 180.0° | 179.9° |
| N2 | C7 | N3 | H4 | 0.0° | 0.0° |
| C14 | O2 | C11 | H6 | 100.8° | 78.4° |
| O2 | C14 | C13 | H9 | 130.7° | 94.7° |
| O2 | C14 | C15 | H12 | 58.8° | 170.4° |
| O2 | C14 | C15 | H13 | 60.7° | 50.3° |
| H6 | C11 | C12 | H7 | 147.2° | 146.5° |
| H7 | C12 | O3 | H8 | 57.2° | 61.2° |
| H7 | C12 | C13 | H9 | 22.5° | 0.1° |
| H9 | C13 | O4 | H10 | 57.7° | 61.1° |
| H9 | C13 | C14 | H11 | 109.7° | 146.5° |
| H11 | C14 | C15 | H12 | 61.6° | 67.3° |
| H11 | C14 | C15 | H13 | 178.9° | 172.7° |
| H17 | C16 | C17 | H19 | 89.3° | 174.6° |
| H18 | C16 | C17 | H19 | 151.5° | 65.5° |
| H19 | C17 | C18 | H20 | 90.1° | 123.8° |
| H20 | C18 | O13 | H21 | 56.4° | 57.4° |
| H20 | C18 | C19 | H22 | 37.8° | 21.3° |
| H22 | C19 | O14 | H23 | 56.7° | 62.1° |
| H22 | C19 | C20 | H24 | 153.9° | 160.3° |
| H25 | C21 | H26 | H27 | 120.0° | 120.0° |
