GRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9A | P3X | sing | 1.61Å | 1.52Å | |
| P3X | O7A | sing | 1.61Å | 1.52Å | |
| P3X | O8A | doub | 1.48Å | 1.52Å | |
| P3X | O3X | sing | 1.61Å | 1.62Å | |
| O3X | C3X | sing | 1.43Å | 1.43Å | |
| C3X | C2X | sing | 1.55Å | 1.52Å | |
| C3X | C4X | sing | 1.55Å | 1.52Å | |
| C2X | O2X | sing | 1.43Å | 1.43Å | |
| C2X | C1X | sing | 1.54Å | 1.52Å | |
| C4X | O4X | sing | 1.44Å | 1.43Å | |
| C4X | C5X | sing | 1.53Å | 1.52Å | |
| O4X | C1X | sing | 1.44Å | 1.44Å | |
| C1X | N9A | sing | 1.46Å | 1.49Å | |
| N9A | C4A | sing | 1.37Å | 1.34Å | Aromatic |
| N9A | C8A | sing | 1.36Å | 1.35Å | Aromatic |
| C4A | N3A | doub | 1.33Å | 1.36Å | Aromatic |
| C4A | C5A | sing | 1.41Å | 1.39Å | Aromatic |
| N3A | C2A | sing | 1.32Å | 1.34Å | Aromatic |
| C2A | N1A | doub | 1.32Å | 1.34Å | Aromatic |
| C8A | N7A | doub | 1.30Å | 1.35Å | Aromatic |
| N7A | C5A | sing | 1.36Å | 1.35Å | Aromatic |
| C5A | C6A | doub | 1.41Å | 1.39Å | Aromatic |
| C6A | N6A | sing | 1.38Å | 1.35Å | |
| C6A | N1A | sing | 1.33Å | 1.35Å | Aromatic |
| C5X | O5X | sing | 1.43Å | 1.42Å | |
| O5X | P1A | sing | 1.61Å | 1.62Å | |
| P1A | O1A | sing | 1.61Å | 1.52Å | |
| P1A | O2A | doub | 1.48Å | 1.51Å | |
| P1A | O3A | sing | 1.61Å | 1.62Å | |
| O3A | P2A | sing | 1.61Å | 1.62Å | |
| P2A | O4A | sing | 1.61Å | 1.52Å | |
| P2A | O5A | doub | 1.48Å | 1.51Å | |
| P2A | O6A | sing | 1.61Å | 1.61Å | |
| O6A | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | O1 | sing | 1.43Å | 1.44Å | |
| C14 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O3 | doub | 1.21Å | 1.22Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | S1 | sing | 1.81Å | 1.76Å | |
| S1 | C7 | sing | 1.71Å | 1.68Å | |
| C7 | O4 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.33Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | O5 | doub | 1.21Å | 1.25Å | |
| C11 | O6 | sing | 1.34Å | 1.25Å | |
| O9A | HO9A | sing | 0.97Å | 0.95Å | |
| O7A | HO7A | sing | 0.97Å | 0.95Å | |
| C3X | H3X | sing | 1.09Å | 1.10Å | |
| C2X | H2X | sing | 1.09Å | 1.10Å | |
| O2X | HO2X | sing | 0.97Å | 0.95Å | |
| C4X | H4X | sing | 1.09Å | 1.10Å | |
| C1X | H1X | sing | 1.09Å | 1.10Å | |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C8A | H8A | sing | 1.08Å | 1.08Å | |
| N6A | HN6A | sing | 0.97Å | 1.00Å | |
| N6A | HN6B | sing | 0.97Å | 1.00Å | |
| C5X | H5X | sing | 1.09Å | 1.10Å | |
| C5X | H5XA | sing | 1.09Å | 1.10Å | |
| O1A | HO1A | sing | 0.97Å | 0.95Å | |
| O4A | HO4A | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9A | P3X | O7A | 113.9° | 109.5° |
| O9A | P3X | O8A | 114.0° | 109.5° |
| O9A | P3X | O3X | 105.1° | 109.5° |
| P3X | O9A | HO9A | 109.5° | 114.0° |
| O7A | P3X | O8A | 114.3° | 109.5° |
| O7A | P3X | O3X | 105.0° | 109.4° |
| P3X | O7A | HO7A | 109.5° | 114.0° |
| O8A | P3X | O3X | 102.9° | 109.5° |
| P3X | O3X | C3X | 118.6° | 123.0° |
| O3X | C3X | C2X | 114.0° | 110.5° |
| O3X | C3X | C4X | 114.3° | 110.5° |
| O3X | C3X | H3X | 101.2° | 110.5° |
| C2X | C3X | C4X | 104.4° | 104.0° |
| C3X | C2X | O2X | 112.0° | 110.6° |
| C3X | C2X | C1X | 101.6° | 104.1° |
| C2X | C3X | H3X | 111.7° | 110.5° |
| C3X | C2X | H2X | 113.7° | 110.5° |
| C3X | C4X | O4X | 105.3° | 104.8° |
| C3X | C4X | C5X | 109.1° | 110.3° |
| C4X | C3X | H3X | 111.4° | 110.6° |
| C3X | C4X | H4X | 112.6° | 110.4° |
| O2X | C2X | C1X | 111.4° | 110.5° |
| O2X | C2X | H2X | 104.3° | 110.5° |
| C2X | O2X | HO2X | 109.5° | 114.0° |
| C2X | C1X | O4X | 106.5° | 104.8° |
| C2X | C1X | N9A | 106.7° | 110.4° |
| C1X | C2X | H2X | 114.2° | 110.6° |
| C2X | C1X | H1X | 114.0° | 110.3° |
| O4X | C4X | C5X | 110.0° | 110.3° |
| C4X | O4X | C1X | 110.8° | 105.2° |
| O4X | C4X | H4X | 111.8° | 110.4° |
| C4X | C5X | O5X | 110.4° | 109.4° |
| C5X | C4X | H4X | 108.0° | 110.4° |
| C4X | C5X | H5X | 109.2° | 109.4° |
| C4X | C5X | H5XA | 108.9° | 109.5° |
| O4X | C1X | N9A | 112.0° | 110.4° |
| O4X | C1X | H1X | 109.0° | 110.4° |
| C1X | N9A | C4A | 125.4° | 126.3° |
| C1X | N9A | C8A | 126.7° | 126.3° |
| N9A | C1X | H1X | 108.7° | 110.4° |
| C4A | N9A | C8A | 107.9° | 107.4° |
| N9A | C4A | N3A | 133.0° | 134.9° |
| N9A | C4A | C5A | 107.4° | 106.0° |
| N9A | C8A | N7A | 109.6° | 110.0° |
| N9A | C8A | H8A | 125.2° | 125.0° |
| N3A | C4A | C5A | 119.6° | 119.1° |
| C4A | N3A | C2A | 120.3° | 120.7° |
| C4A | C5A | N7A | 107.9° | 107.1° |
| C4A | C5A | C6A | 118.8° | 118.2° |
| N3A | C2A | N1A | 121.1° | 122.5° |
| N3A | C2A | H2A | 119.5° | 118.8° |
| C2A | N1A | C6A | 120.9° | 121.1° |
| N1A | C2A | H2A | 119.5° | 118.7° |
| C8A | N7A | C5A | 107.2° | 109.4° |
| N7A | C8A | H8A | 125.2° | 125.0° |
| N7A | C5A | C6A | 133.3° | 134.7° |
| C5A | C6A | N6A | 119.9° | 120.8° |
| C5A | C6A | N1A | 119.3° | 118.5° |
| N6A | C6A | N1A | 120.8° | 120.8° |
| C6A | N6A | HN6A | 109.5° | 120.0° |
| C6A | N6A | HN6B | 109.5° | 120.0° |
| C5X | O5X | P1A | 120.2° | 122.9° |
| O5X | C5X | H5X | 109.2° | 109.5° |
| O5X | C5X | H5XA | 109.0° | 109.5° |
| O5X | P1A | O1A | 107.2° | 109.4° |
| O5X | P1A | O2A | 108.0° | 109.5° |
| O5X | P1A | O3A | 105.2° | 109.4° |
| O1A | P1A | O2A | 119.7° | 109.5° |
| O1A | P1A | O3A | 108.9° | 109.5° |
| P1A | O1A | HO1A | 109.5° | 114.0° |
| O2A | P1A | O3A | 106.9° | 109.5° |
| P1A | O3A | P2A | 124.3° | 134.0° |
| O3A | P2A | O4A | 109.5° | 109.5° |
| O3A | P2A | O5A | 108.6° | 109.5° |
| O3A | P2A | O6A | 102.6° | 109.5° |
| O4A | P2A | O5A | 119.6° | 109.5° |
| O4A | P2A | O6A | 108.1° | 109.5° |
| P2A | O4A | HO4A | 109.5° | 114.0° |
| O5A | P2A | O6A | 107.0° | 109.4° |
| P2A | O6A | C13 | 121.6° | 123.0° |
| O6A | C13 | C12 | 111.9° | 109.5° |
| O6A | C13 | H13 | 108.7° | 109.5° |
| O6A | C13 | H13A | 108.1° | 109.5° |
| C13 | C12 | C15 | 109.8° | 109.4° |
| C13 | C12 | C16 | 105.9° | 109.5° |
| C13 | C12 | C14 | 110.6° | 109.5° |
| C12 | C13 | H13 | 108.7° | 109.4° |
| C12 | C13 | H13A | 108.1° | 109.5° |
| C15 | C12 | C16 | 108.6° | 109.5° |
| C15 | C12 | C14 | 110.1° | 109.5° |
| C12 | C15 | H15 | 109.5° | 109.5° |
| C12 | C15 | H15A | 109.5° | 109.4° |
| C12 | C15 | H15B | 109.5° | 109.5° |
| C16 | C12 | C14 | 111.7° | 109.5° |
| C12 | C16 | H16 | 109.5° | 109.4° |
| C12 | C16 | H16A | 109.5° | 109.5° |
| C12 | C16 | H16B | 109.5° | 109.5° |
| C12 | C14 | O1 | 111.2° | 109.5° |
| C12 | C14 | C1 | 111.9° | 109.5° |
| C12 | C14 | H14 | 106.7° | 109.5° |
| O1 | C14 | C1 | 110.0° | 109.5° |
| O1 | C14 | H14 | 108.8° | 109.4° |
| C14 | O1 | HO1 | 109.5° | 114.0° |
| C14 | C1 | O2 | 120.3° | 120.0° |
| C14 | C1 | N1 | 117.0° | 120.0° |
| C1 | C14 | H14 | 108.0° | 109.5° |
| O2 | C1 | N1 | 122.8° | 120.0° |
| C1 | N1 | C2 | 128.2° | 120.0° |
| C1 | N1 | HN1 | 115.9° | 120.0° |
| N1 | C2 | C3 | 105.5° | 109.5° |
| C2 | N1 | HN1 | 115.9° | 120.0° |
| N1 | C2 | H2 | 110.8° | 109.5° |
| N1 | C2 | H2B | 111.7° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C3 | C2 | H2 | 110.8° | 109.4° |
| C3 | C2 | H2B | 111.6° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| C2 | C3 | H3A | 108.9° | 109.4° |
| C3 | C4 | O3 | 121.2° | 120.0° |
| C3 | C4 | N2 | 115.4° | 120.0° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C4 | C3 | H3A | 108.9° | 109.5° |
| O3 | C4 | N2 | 123.4° | 120.0° |
| C4 | N2 | C5 | 128.4° | 120.0° |
| C4 | N2 | HN2 | 115.8° | 120.0° |
| N2 | C5 | C6 | 105.4° | 109.4° |
| C5 | N2 | HN2 | 115.8° | 120.0° |
| N2 | C5 | H5 | 110.8° | 109.5° |
| N2 | C5 | H5A | 111.7° | 109.5° |
| C5 | C6 | S1 | 108.2° | 109.4° |
| C6 | C5 | H5 | 110.8° | 109.5° |
| C6 | C5 | H5A | 111.8° | 109.5° |
| C5 | C6 | H6 | 109.9° | 109.5° |
| C5 | C6 | H6A | 110.2° | 109.5° |
| C6 | S1 | C7 | 110.6° | 100.0° |
| S1 | C6 | H6 | 109.9° | 109.4° |
| S1 | C6 | H6A | 110.2° | 109.5° |
| S1 | C7 | O4 | 120.8° | 120.0° |
| S1 | C7 | C8 | 120.1° | 120.0° |
| O4 | C7 | C8 | 119.1° | 120.0° |
| C7 | C8 | C9 | 121.1° | 109.5° |
| C7 | C8 | H8 | 105.8° | 109.5° |
| C7 | C8 | H8B | 103.0° | 109.4° |
| C8 | C9 | C10 | 119.3° | 109.5° |
| C9 | C8 | H8 | 105.7° | 109.5° |
| C9 | C8 | H8B | 103.1° | 109.5° |
| C8 | C9 | H9 | 106.3° | 109.5° |
| C8 | C9 | H9A | 104.0° | 109.5° |
| C9 | C10 | C11 | 107.0° | 109.4° |
| C10 | C9 | H9 | 106.3° | 109.5° |
| C10 | C9 | H9A | 104.0° | 109.4° |
| C9 | C10 | H10 | 110.3° | 109.5° |
| C9 | C10 | H10A | 110.9° | 109.4° |
| C10 | C11 | O5 | 118.5° | 120.0° |
| C10 | C11 | O6 | 118.6° | 119.9° |
| C11 | C10 | H10 | 110.3° | 109.5° |
| C11 | C10 | H10A | 110.9° | 109.4° |
| O5 | C11 | O6 | 122.9° | 120.1° |
| C11 | O6 | HO6 | 109.5° | 116.9° |
| HN6A | N6A | HN6B | 109.4° | 120.0° |
| H5X | C5X | H5XA | 110.2° | 109.5° |
| H13 | C13 | H13A | 111.3° | 109.4° |
| H15 | C15 | H15A | 109.4° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H2 | C2 | H2B | 106.5° | 109.4° |
| H3 | C3 | H3A | 110.3° | 109.5° |
| H5 | C5 | H5A | 106.4° | 109.5° |
| H6 | C6 | H6A | 108.4° | 109.5° |
| H8 | C8 | H8B | 119.2° | 109.4° |
| H9 | C9 | H9A | 117.5° | 109.5° |
| H10 | C10 | H10A | 107.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9A | P3X | O7A | O8A | 133.5° | 120.0° |
| O9A | P3X | O7A | O3X | 114.4° | 120.0° |
| O9A | P3X | O8A | O3X | 113.3° | 120.0° |
| O9A | P3X | O3X | C3X | 74.7° | 65.0° |
| O9A | P3X | O7A | HO7A | 38.2° | 60.0° |
| O7A | P3X | O8A | O3X | 113.3° | 120.0° |
| O7A | P3X | O3X | C3X | 45.7° | 175.0° |
| O7A | P3X | O9A | HO9A | 97.4° | 60.0° |
| O8A | P3X | O3X | C3X | 165.6° | 55.0° |
| O8A | P3X | O9A | HO9A | 36.3° | 180.0° |
| O8A | P3X | O7A | HO7A | 95.4° | 60.0° |
| P3X | O3X | C3X | C2X | 114.6° | 121.5° |
| P3X | O3X | C3X | C4X | 125.4° | 123.9° |
| O3X | P3X | O9A | HO9A | 148.3° | 60.0° |
| O3X | P3X | O7A | HO7A | 152.6° | 180.0° |
| P3X | O3X | C3X | H3X | 5.5° | 1.2° |
| O3X | C3X | C2X | C4X | 125.5° | 118.6° |
| O3X | C3X | C2X | H3X | 114.0° | 122.6° |
| O3X | C3X | C4X | H3X | 114.0° | 122.7° |
| O3X | C3X | C2X | O2X | 39.9° | 0.0° |
| O3X | C3X | C2X | C1X | 158.9° | 118.6° |
| O3X | C3X | C4X | O4X | 152.1° | 142.6° |
| O3X | C3X | C4X | C5X | 89.8° | 98.6° |
| O3X | C3X | C2X | H2X | 77.9° | 122.6° |
| O3X | C3X | C4X | H4X | 30.1° | 23.7° |
| C2X | C3X | C4X | H3X | 120.7° | 118.7° |
| C3X | C2X | O2X | C1X | 113.0° | 114.7° |
| C3X | C2X | O2X | H2X | 123.3° | 122.6° |
| C3X | C2X | C1X | H2X | 122.8° | 118.7° |
| C2X | C3X | C4X | O4X | 26.8° | 24.0° |
| C2X | C3X | C4X | C5X | 144.9° | 142.8° |
| C3X | C2X | C1X | O4X | 28.7° | 23.9° |
| C3X | C2X | C1X | N9A | 91.1° | 142.8° |
| C3X | C2X | O2X | HO2X | 74.8° | 180.0° |
| C2X | C3X | C4X | H4X | 95.2° | 94.9° |
| C3X | C2X | C1X | H1X | 148.9° | 94.9° |
| C4X | C3X | C2X | O2X | 85.6° | 118.6° |
| C4X | C3X | C2X | C1X | 33.4° | 0.0° |
| C3X | C4X | O4X | C5X | 117.5° | 118.8° |
| C3X | C4X | O4X | H4X | 122.5° | 118.9° |
| C3X | C4X | C5X | H4X | 122.7° | 122.3° |
| C3X | C4X | O4X | C1X | 8.7° | 40.5° |
| C3X | C4X | C5X | O5X | 167.1° | 175.0° |
| C4X | C3X | C2X | H2X | 156.6° | 118.8° |
| C3X | C4X | C5X | H5X | 72.9° | 55.0° |
| C3X | C4X | C5X | H5XA | 47.5° | 65.0° |
| O2X | C2X | C1X | H2X | 117.8° | 122.6° |
| O2X | C2X | C1X | O4X | 90.7° | 142.6° |
| O2X | C2X | C1X | N9A | 149.5° | 98.5° |
| O2X | C2X | C3X | H3X | 153.9° | 122.6° |
| O2X | C2X | C1X | H1X | 29.5° | 23.8° |
| C2X | C1X | O4X | C4X | 12.9° | 40.5° |
| C2X | C1X | O4X | N9A | 116.3° | 118.9° |
| C2X | C1X | O4X | H1X | 123.4° | 118.8° |
| C2X | C1X | N9A | H1X | 123.4° | 122.3° |
| C2X | C1X | N9A | C4A | 83.2° | 85.0° |
| C2X | C1X | N9A | C8A | 95.2° | 95.4° |
| C1X | C2X | C3X | H3X | 87.1° | 118.7° |
| C1X | C2X | O2X | HO2X | 38.3° | 65.3° |
| O4X | C4X | C5X | H4X | 122.2° | 122.3° |
| C4X | O4X | C1X | N9A | 103.4° | 159.4° |
| O4X | C4X | C5X | O5X | 52.1° | 69.7° |
| O4X | C4X | C3X | H3X | 93.9° | 94.7° |
| C4X | O4X | C1X | H1X | 136.3° | 78.3° |
| O4X | C4X | C5X | H5X | 172.1° | 170.4° |
| O4X | C4X | C5X | H5XA | 67.5° | 50.4° |
| C5X | C4X | O4X | C1X | 126.2° | 159.3° |
| C4X | C5X | O5X | H5X | 120.0° | 119.9° |
| C4X | C5X | O5X | H5XA | 119.6° | 120.0° |
| C4X | C5X | O5X | P1A | 132.7° | 180.0° |
| C5X | C4X | C3X | H3X | 24.2° | 24.1° |
| C4X | C5X | H5X | H5XA | 119.6° | 120.0° |
| O4X | C1X | N9A | H1X | 120.5° | 122.3° |
| O4X | C1X | N9A | C4A | 160.7° | 159.6° |
| O4X | C1X | N9A | C8A | 20.9° | 20.1° |
| O4X | C1X | C2X | H2X | 151.5° | 94.7° |
| C1X | O4X | C4X | H4X | 113.8° | 78.3° |
| C1X | N9A | C4A | C8A | 178.6° | 179.7° |
| C1X | N9A | C4A | N3A | 1.3° | 0.0° |
| C1X | N9A | C4A | C5A | 179.1° | 179.9° |
| C1X | N9A | C8A | N7A | 179.0° | 180.0° |
| N9A | C1X | C2X | H2X | 31.7° | 24.1° |
| C1X | N9A | C8A | H8A | 1.0° | 0.0° |
| N9A | C4A | N3A | C5A | 179.6° | 180.0° |
| N9A | C4A | N3A | C2A | 179.6° | 180.0° |
| C4A | N9A | C8A | N7A | 0.4° | 0.2° |
| N9A | C4A | C5A | N7A | 0.3° | 0.1° |
| N9A | C4A | C5A | C6A | 179.6° | 180.0° |
| C4A | N9A | C1X | H1X | 40.2° | 37.3° |
| C4A | N9A | C8A | H8A | 179.6° | 179.8° |
| C8A | N9A | C4A | N3A | 179.9° | 179.8° |
| C8A | N9A | C4A | C5A | 0.4° | 0.2° |
| N9A | C8A | N7A | H8A | 180.0° | 180.0° |
| N9A | C8A | N7A | C5A | 0.2° | 0.2° |
| C8A | N9A | C1X | H1X | 141.4° | 142.4° |
| C4A | N3A | C2A | N1A | 0.0° | 0.0° |
| N3A | C4A | C5A | N7A | 180.0° | 179.9° |
| N3A | C4A | C5A | C6A | 0.0° | 0.0° |
| C4A | N3A | C2A | H2A | 180.0° | 179.9° |
| C5A | C4A | N3A | C2A | 0.0° | 0.0° |
| C4A | C5A | N7A | C8A | 0.1° | 0.0° |
| C4A | C5A | N7A | C6A | 180.0° | 179.8° |
| C4A | C5A | C6A | N6A | 179.9° | 180.0° |
| C4A | C5A | C6A | N1A | 0.1° | 0.0° |
| N3A | C2A | N1A | H2A | 180.0° | 179.9° |
| N3A | C2A | N1A | C6A | 0.1° | 0.0° |
| C2A | N1A | C6A | C5A | 0.1° | 0.0° |
| C2A | N1A | C6A | N6A | 179.9° | 180.0° |
| C8A | N7A | C5A | C6A | 179.9° | 179.8° |
| N7A | C5A | C6A | N6A | 0.1° | 0.2° |
| N7A | C5A | C6A | N1A | 179.9° | 179.8° |
| C5A | N7A | C8A | H8A | 179.8° | 179.9° |
| C5A | C6A | N6A | N1A | 180.0° | 180.0° |
| C5A | C6A | N6A | HN6A | 128.9° | 0.1° |
| C5A | C6A | N6A | HN6B | 111.1° | 180.0° |
| C6A | N6A | HN6A | HN6B | 120.0° | 179.9° |
| C6A | N1A | C2A | H2A | 179.9° | 180.0° |
| N1A | C6A | N6A | HN6A | 51.1° | 179.9° |
| N1A | C6A | N6A | HN6B | 68.9° | 0.0° |
| C5X | O5X | P1A | O1A | 35.6° | 65.0° |
| C5X | O5X | P1A | O2A | 165.9° | 55.0° |
| C5X | O5X | P1A | O3A | 80.2° | 175.0° |
| O5X | C5X | C4X | H4X | 70.2° | 52.7° |
| O5X | C5X | H5X | H5XA | 119.7° | 120.1° |
| O5X | P1A | O1A | O2A | 123.3° | 120.1° |
| O5X | P1A | O1A | O3A | 113.4° | 119.9° |
| O5X | P1A | O2A | O3A | 112.8° | 119.9° |
| O5X | P1A | O3A | P2A | 99.8° | 165.0° |
| P1A | O5X | C5X | H5X | 12.7° | 60.0° |
| P1A | O5X | C5X | H5XA | 107.7° | 60.0° |
| O5X | P1A | O1A | HO1A | 128.5° | 59.9° |
| O1A | P1A | O2A | O3A | 124.3° | 120.0° |
| O1A | P1A | O3A | P2A | 14.8° | 75.0° |
| O2A | P1A | O3A | P2A | 145.5° | 45.0° |
| O2A | P1A | O1A | HO1A | 5.2° | 180.0° |
| P1A | O3A | P2A | O4A | 35.3° | 80.0° |
| P1A | O3A | P2A | O5A | 96.8° | 40.0° |
| P1A | O3A | P2A | O6A | 150.0° | 160.0° |
| O3A | P1A | O1A | HO1A | 118.1° | 59.9° |
| O3A | P2A | O4A | O5A | 126.2° | 120.0° |
| O3A | P2A | O4A | O6A | 111.1° | 120.0° |
| O3A | P2A | O5A | O6A | 110.2° | 120.0° |
| O3A | P2A | O6A | C13 | 35.9° | 175.0° |
| O3A | P2A | O4A | HO4A | 36.1° | 60.1° |
| O4A | P2A | O5A | O6A | 123.2° | 120.0° |
| O4A | P2A | O6A | C13 | 79.8° | 65.0° |
| O5A | P2A | O6A | C13 | 150.1° | 55.0° |
| O5A | P2A | O4A | HO4A | 90.0° | 179.9° |
| P2A | O6A | C13 | C12 | 134.3° | 180.0° |
| O6A | P2A | O4A | HO4A | 147.2° | 59.9° |
| P2A | O6A | C13 | H13 | 14.3° | 60.0° |
| P2A | O6A | C13 | H13A | 106.7° | 60.0° |
| O6A | C13 | C12 | H13 | 120.0° | 120.0° |
| O6A | C13 | C12 | H13A | 119.0° | 120.0° |
| O6A | C13 | C12 | C15 | 41.5° | 60.0° |
| O6A | C13 | C12 | C16 | 158.6° | 60.0° |
| O6A | C13 | C12 | C14 | 80.2° | 180.0° |
| O6A | C13 | H13 | H13A | 119.0° | 120.1° |
| C13 | C12 | C15 | C16 | 115.3° | 120.0° |
| C13 | C12 | C15 | C14 | 122.0° | 120.0° |
| C13 | C12 | C16 | C14 | 120.4° | 120.0° |
| C13 | C12 | C14 | O1 | 36.5° | 65.8° |
| C13 | C12 | C14 | C1 | 159.9° | 54.2° |
| C12 | C13 | H13 | H13A | 119.0° | 119.9° |
| C13 | C12 | C15 | H15 | 151.4° | 66.4° |
| C13 | C12 | C15 | H15A | 88.6° | 173.6° |
| C13 | C12 | C15 | H15B | 31.4° | 53.6° |
| C13 | C12 | C16 | H16 | 174.3° | 63.4° |
| C13 | C12 | C16 | H16A | 54.3° | 176.5° |
| C13 | C12 | C16 | H16B | 65.7° | 56.5° |
| C13 | C12 | C14 | H14 | 82.1° | 174.3° |
| C15 | C12 | C16 | C14 | 121.7° | 120.0° |
| C15 | C12 | C14 | O1 | 158.0° | 174.3° |
| C15 | C12 | C14 | C1 | 78.5° | 65.7° |
| C15 | C12 | C13 | H13 | 161.5° | 180.0° |
| C15 | C12 | C13 | H13A | 77.5° | 60.1° |
| C12 | C15 | H15 | H15A | 120.0° | 119.9° |
| C12 | C15 | H15 | H15B | 120.0° | 120.0° |
| C12 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | C12 | C16 | H16 | 67.9° | 176.6° |
| C15 | C12 | C16 | H16A | 172.2° | 56.6° |
| C15 | C12 | C16 | H16B | 52.2° | 63.4° |
| C15 | C12 | C14 | H14 | 39.5° | 54.3° |
| C16 | C12 | C14 | O1 | 81.2° | 54.2° |
| C16 | C12 | C14 | C1 | 42.3° | 174.2° |
| C16 | C12 | C13 | H13 | 81.4° | 60.1° |
| C16 | C12 | C13 | H13A | 39.6° | 180.0° |
| C16 | C12 | C15 | H15 | 93.3° | 53.5° |
| C16 | C12 | C15 | H15A | 26.7° | 66.4° |
| C16 | C12 | C15 | H15B | 146.7° | 173.5° |
| C12 | C16 | H16 | H16A | 120.0° | 120.0° |
| C12 | C16 | H16 | H16B | 120.0° | 119.9° |
| C12 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C12 | C14 | H14 | 160.3° | 65.7° |
| C12 | C14 | O1 | C1 | 124.5° | 120.0° |
| C12 | C14 | O1 | H14 | 117.3° | 120.0° |
| C12 | C14 | C1 | H14 | 117.2° | 120.1° |
| C12 | C14 | C1 | O2 | 73.3° | 111.9° |
| C12 | C14 | C1 | N1 | 106.2° | 68.2° |
| C14 | C12 | C13 | H13 | 39.8° | 60.0° |
| C14 | C12 | C13 | H13A | 160.8° | 59.9° |
| C14 | C12 | C15 | H15 | 29.4° | 173.6° |
| C14 | C12 | C15 | H15A | 149.4° | 53.6° |
| C14 | C12 | C15 | H15B | 90.6° | 66.4° |
| C14 | C12 | C16 | H16 | 53.9° | 56.6° |
| C14 | C12 | C16 | H16A | 66.1° | 63.4° |
| C14 | C12 | C16 | H16B | 173.9° | 176.6° |
| C12 | C14 | O1 | HO1 | 19.3° | 60.0° |
| O1 | C14 | C1 | H14 | 118.6° | 120.0° |
| O1 | C14 | C1 | O2 | 162.5° | 8.1° |
| O1 | C14 | C1 | N1 | 18.0° | 171.8° |
| C14 | C1 | O2 | N1 | 179.5° | 179.9° |
| C14 | C1 | N1 | C2 | 179.8° | 175.6° |
| C1 | C14 | O1 | HO1 | 143.9° | 60.0° |
| C14 | C1 | N1 | HN1 | 0.3° | 4.3° |
| O2 | C1 | N1 | C2 | 0.3° | 4.5° |
| O2 | C1 | C14 | H14 | 43.9° | 128.1° |
| O2 | C1 | N1 | HN1 | 179.7° | 175.6° |
| C1 | N1 | C2 | HN1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 85.4° | 180.0° |
| N1 | C1 | C14 | H14 | 136.6° | 51.8° |
| C1 | N1 | C2 | H2 | 34.6° | 60.1° |
| C1 | N1 | C2 | H2B | 153.1° | 59.9° |
| N1 | C2 | C3 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | H2B | 121.5° | 120.1° |
| N1 | C2 | C3 | C4 | 173.3° | 180.0° |
| N1 | C2 | H2 | H2B | 121.6° | 120.0° |
| N1 | C2 | C3 | H3 | 66.6° | 60.0° |
| N1 | C2 | C3 | H3A | 53.8° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 119.6° | 120.0° |
| C2 | C3 | C4 | O3 | 24.8° | 0.0° |
| C2 | C3 | C4 | N2 | 155.5° | 180.0° |
| C3 | C2 | N1 | HN1 | 94.6° | 0.1° |
| C3 | C2 | H2 | H2B | 121.6° | 120.0° |
| C2 | C3 | H3 | H3A | 119.6° | 120.0° |
| C3 | C4 | O3 | N2 | 179.6° | 180.0° |
| C3 | C4 | N2 | C5 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 53.4° | 60.0° |
| C4 | C3 | C2 | H2B | 65.1° | 60.0° |
| C4 | C3 | H3 | H3A | 119.6° | 120.0° |
| C3 | C4 | N2 | HN2 | 0.6° | 0.0° |
| O3 | C4 | N2 | C5 | 0.2° | 0.0° |
| O3 | C4 | C3 | H3 | 144.8° | 120.0° |
| O3 | C4 | C3 | H3A | 94.7° | 120.0° |
| O3 | C4 | N2 | HN2 | 179.8° | 180.0° |
| C4 | N2 | C5 | HN2 | 180.0° | 180.0° |
| C4 | N2 | C5 | C6 | 111.9° | 180.0° |
| N2 | C4 | C3 | H3 | 35.5° | 60.0° |
| N2 | C4 | C3 | H3A | 84.9° | 60.0° |
| C4 | N2 | C5 | H5 | 128.1° | 60.0° |
| C4 | N2 | C5 | H5A | 9.6° | 60.0° |
| N2 | C5 | C6 | H5 | 120.0° | 120.0° |
| N2 | C5 | C6 | H5A | 121.5° | 120.0° |
| N2 | C5 | C6 | S1 | 173.4° | 180.0° |
| N2 | C5 | H5 | H5A | 121.7° | 120.0° |
| N2 | C5 | C6 | H6 | 53.4° | 60.0° |
| N2 | C5 | C6 | H6A | 66.1° | 60.0° |
| C5 | C6 | S1 | H6 | 120.0° | 120.0° |
| C5 | C6 | S1 | H6A | 120.5° | 120.0° |
| C5 | C6 | S1 | C7 | 93.1° | 180.0° |
| C6 | C5 | N2 | HN2 | 68.1° | 0.0° |
| C6 | C5 | H5 | H5A | 121.7° | 120.0° |
| C5 | C6 | H6 | H6A | 120.5° | 120.1° |
| C6 | S1 | C7 | O4 | 20.8° | 0.0° |
| C6 | S1 | C7 | C8 | 158.8° | 180.0° |
| S1 | C6 | C5 | H5 | 66.6° | 60.0° |
| S1 | C6 | C5 | H5A | 51.9° | 60.0° |
| S1 | C6 | H6 | H6A | 120.5° | 120.0° |
| S1 | C7 | O4 | C8 | 179.6° | 180.0° |
| S1 | C7 | C8 | C9 | 153.9° | 180.0° |
| C7 | S1 | C6 | H6 | 146.8° | 60.0° |
| C7 | S1 | C6 | H6A | 27.4° | 60.0° |
| S1 | C7 | C8 | H8 | 86.2° | 60.0° |
| S1 | C7 | C8 | H8B | 39.6° | 60.0° |
| O4 | C7 | C8 | C9 | 26.6° | 0.0° |
| O4 | C7 | C8 | H8 | 93.4° | 120.0° |
| O4 | C7 | C8 | H8B | 140.8° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8B | 114.2° | 120.0° |
| C7 | C8 | C9 | C10 | 179.2° | 180.0° |
| C7 | C8 | H8 | H8B | 115.2° | 119.9° |
| C7 | C8 | C9 | H9 | 60.8° | 60.0° |
| C7 | C8 | C9 | H9A | 63.9° | 60.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 115.3° | 120.0° |
| C8 | C9 | C10 | C11 | 56.5° | 180.0° |
| C9 | C8 | H8 | H8B | 115.2° | 120.0° |
| C8 | C9 | H9 | H9A | 115.9° | 120.0° |
| C8 | C9 | C10 | H10 | 63.5° | 60.0° |
| C8 | C9 | C10 | H10A | 177.5° | 60.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.1° |
| C9 | C10 | C11 | H10A | 121.0° | 119.9° |
| C9 | C10 | C11 | O5 | 82.3° | 0.0° |
| C9 | C10 | C11 | O6 | 97.0° | 180.0° |
| C10 | C9 | C8 | H8 | 59.2° | 60.0° |
| C10 | C9 | C8 | H8B | 66.6° | 60.0° |
| C10 | C9 | H9 | H9A | 116.0° | 120.0° |
| C9 | C10 | H10 | H10A | 121.0° | 120.0° |
| C10 | C11 | O5 | O6 | 179.3° | 180.0° |
| C11 | C10 | C9 | H9 | 176.5° | 60.0° |
| C11 | C10 | C9 | H9A | 58.8° | 60.1° |
| C11 | C10 | H10 | H10A | 121.0° | 120.0° |
| C10 | C11 | O6 | HO6 | 179.3° | 179.9° |
| O5 | C11 | C10 | H10 | 157.7° | 120.1° |
| O5 | C11 | C10 | H10A | 38.7° | 120.0° |
| O5 | C11 | O6 | HO6 | 0.0° | 0.0° |
| O6 | C11 | C10 | H10 | 23.0° | 59.9° |
| O6 | C11 | C10 | H10A | 142.0° | 60.1° |
| H3X | C3X | C2X | H2X | 36.1° | 0.0° |
| H3X | C3X | C4X | H4X | 144.2° | 146.4° |
| H2X | C2X | O2X | HO2X | 161.9° | 57.4° |
| H2X | C2X | C1X | H1X | 88.3° | 146.4° |
| H4X | C4X | C5X | H5X | 49.8° | 67.3° |
| H4X | C4X | C5X | H5XA | 170.2° | 172.7° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.1° |
| H14 | C14 | O1 | HO1 | 97.9° | 180.0° |
| HN1 | N1 | C2 | H2 | 145.4° | 120.1° |
| HN1 | N1 | C2 | H2B | 26.9° | 120.0° |
| H2 | C2 | C3 | H3 | 173.4° | 180.0° |
| H2 | C2 | C3 | H3A | 66.2° | 60.0° |
| H2B | C2 | C3 | H3 | 54.9° | 60.1° |
| H2B | C2 | C3 | H3A | 175.3° | 180.0° |
| HN2 | N2 | C5 | H5 | 51.9° | 120.0° |
| HN2 | N2 | C5 | H5A | 170.3° | 119.9° |
| H5 | C5 | C6 | H6 | 173.4° | 179.9° |
| H5 | C5 | C6 | H6A | 53.9° | 60.0° |
| H5A | C5 | C6 | H6 | 68.1° | 59.9° |
| H5A | C5 | C6 | H6A | 172.4° | 180.0° |
| H8 | C8 | C9 | H9 | 179.3° | 180.0° |
| H8 | C8 | C9 | H9A | 56.1° | 60.0° |
| H8B | C8 | C9 | H9 | 53.4° | 60.0° |
| H8B | C8 | C9 | H9A | 178.1° | 180.0° |
| H9 | C9 | C10 | H10 | 56.5° | 180.0° |
| H9 | C9 | C10 | H10A | 62.5° | 60.0° |
| H9A | C9 | C10 | H10 | 178.7° | 60.0° |
| H9A | C9 | C10 | H10A | 62.2° | NaN° |
