9JJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1A | C2A | doub | 1.32Å | 1.34Å | Aromatic |
| N1A | C6A | sing | 1.33Å | 1.35Å | Aromatic |
| C2A | N3A | sing | 1.32Å | 1.34Å | Aromatic |
| N6A | C6A | sing | 1.38Å | 1.49Å | |
| C6A | C5A | doub | 1.41Å | 1.39Å | Aromatic |
| N3A | C4A | doub | 1.33Å | 1.36Å | Aromatic |
| C5A | C4A | sing | 1.41Å | 1.39Å | Aromatic |
| C5A | N7A | sing | 1.35Å | 1.35Å | Aromatic |
| C4A | N9A | sing | 1.37Å | 1.34Å | Aromatic |
| O3D | C3D | sing | 1.43Å | 1.43Å | |
| N7A | C8A | doub | 1.30Å | 1.35Å | Aromatic |
| N9A | C8A | sing | 1.36Å | 1.34Å | Aromatic |
| N9A | C1B | sing | 1.46Å | 1.49Å | |
| O4D | C4D | sing | 1.44Å | 1.44Å | |
| O4D | C1D | sing | 1.44Å | 1.44Å | |
| C4D | C3D | sing | 1.54Å | 1.51Å | |
| C4D | C5D | sing | 1.53Å | 1.53Å | |
| C1B | O4B | sing | 1.44Å | 1.43Å | |
| C1B | C2B | sing | 1.55Å | 1.52Å | |
| C3D | C2D | sing | 1.55Å | 1.51Å | |
| C1D | N1N | sing | 1.47Å | 1.46Å | |
| C1D | C2D | sing | 1.54Å | 1.52Å | |
| O4B | C4B | sing | 1.44Å | 1.43Å | |
| C6N | C5N | doub | 1.38Å | 1.33Å | Aromatic |
| C6N | N1N | sing | 1.32Å | 1.34Å | Aromatic |
| O2B | C2B | sing | 1.43Å | 1.43Å | |
| C5D | O5D | sing | 1.43Å | 1.44Å | |
| C5N | C4N | sing | 1.38Å | 1.38Å | Aromatic |
| N1N | C2N | doub | 1.32Å | 1.34Å | Aromatic |
| C2D | O2D | sing | 1.43Å | 1.42Å | |
| C2B | C3B | sing | 1.55Å | 1.52Å | |
| C4B | C3B | sing | 1.54Å | 1.52Å | |
| C4B | C5B | sing | 1.53Å | 1.52Å | |
| O2D | B1 | sing | 1.37Å | 1.42Å | |
| O5D | PN | sing | 1.61Å | 1.62Å | |
| C3B | O3B | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.44Å | 1.44Å | |
| O2 | B1 | sing | 1.38Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C2N | C3N | sing | 1.40Å | 1.34Å | Aromatic |
| C4N | C3N | doub | 1.40Å | 1.38Å | Aromatic |
| C5B | O5B | sing | 1.43Å | 1.43Å | |
| B1 | C5 | sing | 1.56Å | 1.54Å | |
| B1 | O1 | sing | 1.37Å | 1.54Å | |
| C4 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| F26 | C23 | sing | 1.40Å | 1.33Å | |
| C3N | C7N | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O5B | PA | sing | 1.61Å | 1.61Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | O16 | sing | 1.36Å | 1.37Å | |
| O2N | PN | doub | 1.48Å | 1.51Å | |
| PN | O1N | sing | 1.61Å | 1.51Å | |
| PN | O3 | sing | 1.61Å | 1.62Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| O16 | C17 | sing | 1.36Å | 1.37Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.50Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | F25 | sing | 1.40Å | 1.32Å | |
| C23 | F24 | sing | 1.40Å | 1.32Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | PA | sing | 1.61Å | 1.62Å | |
| C7N | O7N | doub | 1.22Å | 1.22Å | |
| C7N | N7N | sing | 1.35Å | 1.42Å | |
| PA | O2A | doub | 1.48Å | 1.51Å | |
| PA | O1A | sing | 1.61Å | 1.51Å | |
| O1A | H1 | sing | 0.97Å | 0.95Å | |
| C5B | H2 | sing | 1.09Å | 1.10Å | |
| C5B | H3 | sing | 1.09Å | 1.10Å | |
| C4B | H4 | sing | 1.09Å | 1.10Å | |
| C3B | H5 | sing | 1.09Å | 1.10Å | |
| O3B | H6 | sing | 0.97Å | 0.95Å | |
| C2B | H7 | sing | 1.09Å | 1.10Å | |
| O2B | H8 | sing | 0.97Å | 0.95Å | |
| C1B | H9 | sing | 1.09Å | 1.10Å | |
| C8A | H10 | sing | 1.08Å | 1.08Å | |
| N6A | H11 | sing | 0.97Å | 1.00Å | |
| N6A | H12 | sing | 0.97Å | 1.00Å | |
| C2A | H13 | sing | 1.08Å | 1.08Å | |
| O1N | H14 | sing | 0.97Å | 0.95Å | |
| C5D | H15 | sing | 1.09Å | 1.10Å | |
| C5D | H16 | sing | 1.09Å | 1.10Å | |
| C4D | H17 | sing | 1.09Å | 1.10Å | |
| C3D | H18 | sing | 1.09Å | 1.10Å | |
| O3D | H19 | sing | 0.97Å | 0.95Å | |
| C2D | H20 | sing | 1.09Å | 1.10Å | |
| C1D | H21 | sing | 1.09Å | 1.10Å | |
| C2N | H22 | sing | 1.08Å | 1.08Å | |
| N7N | H23 | sing | 0.97Å | 1.00Å | |
| N7N | H24 | sing | 0.97Å | 1.00Å | |
| C4N | H25 | sing | 1.08Å | 1.08Å | |
| C5N | H26 | sing | 1.08Å | 1.08Å | |
| C6N | H27 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H35 | sing | 1.08Å | 1.08Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| O1 | H37 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | N1A | C6A | 121.0° | 121.2° |
| N1A | C2A | N3A | 120.9° | 122.5° |
| N1A | C2A | H13 | 119.5° | 118.8° |
| N1A | C6A | N6A | 120.1° | 120.8° |
| N1A | C6A | C5A | 119.2° | 118.4° |
| C2A | N3A | C4A | 120.4° | 120.6° |
| N3A | C2A | H13 | 119.6° | 118.7° |
| N6A | C6A | C5A | 120.7° | 120.8° |
| C6A | N6A | H11 | 109.5° | 120.0° |
| C6A | N6A | H12 | 109.5° | 120.0° |
| C6A | C5A | C4A | 118.7° | 118.1° |
| C6A | C5A | N7A | 133.9° | 134.7° |
| N3A | C4A | C5A | 119.8° | 119.1° |
| N3A | C4A | N9A | 132.6° | 134.9° |
| C4A | C5A | N7A | 107.4° | 107.2° |
| C5A | C4A | N9A | 107.6° | 106.0° |
| C5A | N7A | C8A | 107.6° | 109.4° |
| C4A | N9A | C8A | 108.4° | 107.4° |
| C4A | N9A | C1B | 124.6° | 126.3° |
| O3D | C3D | C4D | 107.4° | 110.5° |
| O3D | C3D | C2D | 111.5° | 110.5° |
| O3D | C3D | H18 | 113.2° | 110.6° |
| C3D | O3D | H19 | 109.5° | 113.9° |
| N7A | C8A | N9A | 108.9° | 110.0° |
| N7A | C8A | H10 | 125.5° | 125.0° |
| C8A | N9A | C1B | 127.0° | 126.3° |
| N9A | C8A | H10 | 125.5° | 125.0° |
| N9A | C1B | O4B | 112.8° | 110.3° |
| N9A | C1B | C2B | 111.7° | 110.4° |
| N9A | C1B | H9 | 108.8° | 110.5° |
| C4D | O4D | C1D | 110.7° | 105.2° |
| O4D | C4D | C3D | 101.9° | 104.8° |
| O4D | C4D | C5D | 111.7° | 110.3° |
| O4D | C4D | H17 | 111.1° | 110.5° |
| O4D | C1D | N1N | 108.8° | 110.4° |
| O4D | C1D | C2D | 103.7° | 104.8° |
| O4D | C1D | H21 | 110.4° | 110.4° |
| C3D | C4D | C5D | 112.2° | 110.4° |
| C4D | C3D | C2D | 100.2° | 104.1° |
| C3D | C4D | H17 | 110.0° | 110.4° |
| C4D | C3D | H18 | 111.9° | 110.5° |
| C4D | C5D | O5D | 112.7° | 109.5° |
| C4D | C5D | H15 | 108.7° | 109.5° |
| C4D | C5D | H16 | 108.6° | 109.4° |
| C5D | C4D | H17 | 109.8° | 110.3° |
| O4B | C1B | C2B | 105.6° | 104.8° |
| C1B | O4B | C4B | 108.2° | 105.3° |
| O4B | C1B | H9 | 109.5° | 110.4° |
| C1B | C2B | O2B | 111.6° | 110.6° |
| C1B | C2B | C3B | 104.2° | 104.0° |
| C1B | C2B | H7 | 109.2° | 110.5° |
| C2B | C1B | H9 | 108.3° | 110.3° |
| C3D | C2D | C1D | 99.8° | 104.1° |
| C3D | C2D | O2D | 114.2° | 110.5° |
| C2D | C3D | H18 | 111.8° | 110.5° |
| C3D | C2D | H20 | 108.4° | 110.5° |
| N1N | C1D | C2D | 114.4° | 110.4° |
| C1D | N1N | C6N | 116.6° | 119.0° |
| C1D | N1N | C2N | 122.4° | 119.1° |
| N1N | C1D | H21 | 110.1° | 110.3° |
| C1D | C2D | O2D | 115.9° | 110.5° |
| C1D | C2D | H20 | 108.3° | 110.6° |
| C2D | C1D | H21 | 109.3° | 110.5° |
| O4B | C4B | C3B | 106.9° | 104.8° |
| O4B | C4B | C5B | 111.8° | 110.4° |
| O4B | C4B | H4 | 109.9° | 110.5° |
| C5N | C6N | N1N | 120.7° | 121.1° |
| C6N | C5N | C4N | 119.6° | 119.3° |
| C6N | C5N | H26 | 120.2° | 120.3° |
| C5N | C6N | H27 | 119.6° | 119.4° |
| C6N | N1N | C2N | 121.0° | 121.9° |
| N1N | C6N | H27 | 119.7° | 119.5° |
| O2B | C2B | C3B | 112.0° | 110.6° |
| O2B | C2B | H7 | 110.5° | 110.4° |
| C2B | O2B | H8 | 109.5° | 113.9° |
| C5D | O5D | PN | 121.2° | 123.0° |
| O5D | C5D | H15 | 108.6° | 109.5° |
| O5D | C5D | H16 | 108.7° | 109.5° |
| C5N | C4N | C3N | 118.6° | 118.3° |
| C5N | C4N | H25 | 120.7° | 120.8° |
| C4N | C5N | H26 | 120.2° | 120.4° |
| N1N | C2N | C3N | 120.3° | 120.5° |
| N1N | C2N | H22 | 119.9° | 119.7° |
| C2D | O2D | B1 | 115.2° | 114.0° |
| O2D | C2D | H20 | 109.6° | 110.4° |
| C2B | C3B | C4B | 105.4° | 104.1° |
| C2B | C3B | O3B | 111.5° | 110.5° |
| C2B | C3B | H5 | 109.1° | 110.6° |
| C3B | C2B | H7 | 109.2° | 110.6° |
| C3B | C4B | C5B | 110.9° | 110.4° |
| C4B | C3B | O3B | 111.2° | 110.5° |
| C3B | C4B | H4 | 108.6° | 110.4° |
| C4B | C3B | H5 | 109.0° | 110.5° |
| C4B | C5B | O5B | 107.1° | 109.5° |
| C4B | C5B | H2 | 110.1° | 109.5° |
| C4B | C5B | H3 | 110.0° | 109.4° |
| C5B | C4B | H4 | 108.6° | 110.3° |
| O2D | B1 | O2 | 114.5° | 110.1° |
| O2D | B1 | C5 | 115.3° | 110.1° |
| O2D | B1 | O1 | 109.8° | 110.2° |
| O5D | PN | O2N | 108.3° | 109.5° |
| O5D | PN | O1N | 107.3° | 109.4° |
| O5D | PN | O3 | 105.2° | 109.5° |
| O3B | C3B | H5 | 110.4° | 110.4° |
| C3B | O3B | H6 | 109.5° | 114.1° |
| C3 | O2 | B1 | 114.3° | 106.0° |
| O2 | C3 | C4 | 102.8° | 106.5° |
| O2 | C3 | H28 | 111.1° | 110.1° |
| O2 | C3 | H29 | 111.1° | 110.1° |
| O2 | B1 | C5 | 102.6° | 105.9° |
| O2 | B1 | O1 | 106.5° | 110.2° |
| C3 | C4 | C5 | 111.3° | 106.3° |
| C3 | C4 | C15 | 127.2° | 133.6° |
| C4 | C3 | H28 | 111.1° | 110.1° |
| C4 | C3 | H29 | 111.1° | 110.0° |
| C2N | C3N | C4N | 119.8° | 118.9° |
| C2N | C3N | C7N | 120.7° | 120.5° |
| C3N | C2N | H22 | 119.9° | 119.7° |
| C4N | C3N | C7N | 119.6° | 120.6° |
| C3N | C4N | H25 | 120.7° | 120.9° |
| C5B | O5B | PA | 122.9° | 123.0° |
| O5B | C5B | H2 | 110.1° | 109.5° |
| O5B | C5B | H3 | 110.1° | 109.5° |
| C5 | B1 | O1 | 107.4° | 110.1° |
| B1 | C5 | C4 | 109.0° | 106.2° |
| B1 | C5 | C12 | 128.4° | 133.5° |
| B1 | O1 | H37 | 109.5° | 114.0° |
| C5 | C4 | C15 | 121.5° | 120.1° |
| C4 | C5 | C12 | 122.6° | 120.2° |
| C4 | C15 | C14 | 117.0° | 119.9° |
| C4 | C15 | H32 | 121.5° | 120.0° |
| C5 | C12 | C13 | 117.1° | 119.8° |
| C5 | C12 | H30 | 121.5° | 120.2° |
| C15 | C14 | C13 | 122.0° | 120.0° |
| C15 | C14 | H31 | 119.0° | 120.0° |
| C14 | C15 | H32 | 121.5° | 120.0° |
| F26 | C23 | C20 | 108.1° | 109.5° |
| F26 | C23 | F25 | 109.9° | 109.5° |
| F26 | C23 | F24 | 111.6° | 109.4° |
| C3N | C7N | O7N | 119.6° | 120.0° |
| C3N | C7N | N7N | 118.8° | 120.0° |
| C12 | C13 | C14 | 119.7° | 119.9° |
| C12 | C13 | O16 | 119.5° | 120.1° |
| C13 | C12 | H30 | 121.4° | 120.0° |
| O5B | PA | O3 | 101.5° | 109.5° |
| O5B | PA | O2A | 109.7° | 109.5° |
| O5B | PA | O1A | 106.8° | 109.4° |
| C14 | C13 | O16 | 120.8° | 120.0° |
| C13 | C14 | H31 | 119.0° | 120.0° |
| C13 | O16 | C17 | 121.7° | 118.0° |
| O2N | PN | O1N | 119.2° | 109.5° |
| O2N | PN | O3 | 109.1° | 109.5° |
| O1N | PN | O3 | 106.9° | 109.5° |
| PN | O1N | H14 | 109.5° | 114.0° |
| PN | O3 | PA | 124.2° | 134.0° |
| C21 | C22 | C17 | 121.5° | 119.9° |
| C22 | C21 | C20 | 119.6° | 120.1° |
| C22 | C21 | H35 | 120.2° | 119.9° |
| C21 | C22 | H36 | 119.3° | 120.1° |
| C22 | C17 | O16 | 121.4° | 120.1° |
| C22 | C17 | C18 | 118.8° | 119.9° |
| C17 | C22 | H36 | 119.2° | 120.0° |
| C21 | C20 | C23 | 120.1° | 120.0° |
| C21 | C20 | C19 | 119.7° | 120.1° |
| C20 | C21 | H35 | 120.2° | 120.0° |
| O16 | C17 | C18 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.9° | 119.9° |
| C17 | C18 | H33 | 120.1° | 120.0° |
| C23 | C20 | C19 | 120.3° | 119.9° |
| C20 | C23 | F25 | 110.0° | 109.5° |
| C20 | C23 | F24 | 108.9° | 109.5° |
| C20 | C19 | C18 | 120.6° | 120.1° |
| C20 | C19 | H34 | 119.7° | 120.0° |
| F25 | C23 | F24 | 108.3° | 109.5° |
| C19 | C18 | H33 | 120.1° | 120.0° |
| C18 | C19 | H34 | 119.7° | 120.0° |
| O3 | PA | O2A | 107.0° | 109.5° |
| O3 | PA | O1A | 110.8° | 109.5° |
| O7N | C7N | N7N | 121.6° | 120.1° |
| C7N | N7N | H23 | 120.0° | 120.0° |
| C7N | N7N | H24 | 120.0° | 120.0° |
| O2A | PA | O1A | 119.6° | 109.5° |
| PA | O1A | H1 | 109.5° | 114.0° |
| H2 | C5B | H3 | 109.5° | 109.5° |
| H11 | N6A | H12 | 109.5° | 120.0° |
| H15 | C5D | H16 | 109.5° | 109.5° |
| H23 | N7N | H24 | 120.0° | 120.0° |
| H28 | C3 | H29 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1A | C2A | N3A | H13 | 180.0° | 179.9° |
| C2A | N1A | C6A | N6A | 180.0° | 180.0° |
| C2A | N1A | C6A | C5A | 0.1° | 0.1° |
| N1A | C2A | N3A | C4A | 0.0° | 0.0° |
| C6A | N1A | C2A | N3A | 0.1° | 0.0° |
| N1A | C6A | N6A | C5A | 179.9° | 179.9° |
| N1A | C6A | C5A | C4A | 0.0° | 0.1° |
| N1A | C6A | C5A | N7A | 179.9° | 179.5° |
| N1A | C6A | N6A | H11 | 0.0° | 180.0° |
| N1A | C6A | N6A | H12 | 120.0° | 0.1° |
| C6A | N1A | C2A | H13 | 179.9° | 179.9° |
| C2A | N3A | C4A | C5A | 0.0° | 0.0° |
| C2A | N3A | C4A | N9A | 179.9° | 179.9° |
| N6A | C6A | C5A | C4A | 180.0° | 180.0° |
| N6A | C6A | C5A | N7A | 0.0° | 0.5° |
| C6A | N6A | H11 | H12 | 120.0° | 180.0° |
| C6A | C5A | C4A | N3A | 0.0° | 0.0° |
| C6A | C5A | C4A | N7A | 180.0° | 179.6° |
| C6A | C5A | C4A | N9A | 180.0° | 180.0° |
| C6A | C5A | N7A | C8A | 179.9° | 179.8° |
| C5A | C6A | N6A | H11 | 180.0° | 0.1° |
| C5A | C6A | N6A | H12 | 60.0° | 180.0° |
| N3A | C4A | C5A | N9A | 179.9° | 180.0° |
| N3A | C4A | C5A | N7A | 179.9° | 179.6° |
| N3A | C4A | N9A | C8A | 179.9° | 179.7° |
| N3A | C4A | N9A | C1B | 0.1° | 0.0° |
| C4A | N3A | C2A | H13 | 180.0° | 180.0° |
| C4A | C5A | N7A | C8A | 0.0° | 0.3° |
| C5A | C4A | N9A | C8A | 0.0° | 0.4° |
| C5A | C4A | N9A | C1B | 180.0° | 179.9° |
| N7A | C5A | C4A | N9A | 0.0° | 0.4° |
| C5A | N7A | C8A | N9A | 0.0° | 0.0° |
| C5A | N7A | C8A | H10 | 180.0° | 180.0° |
| C4A | N9A | C8A | N7A | 0.0° | 0.2° |
| C4A | N9A | C8A | C1B | 180.0° | 179.7° |
| C4A | N9A | C1B | O4B | 137.7° | 156.8° |
| C4A | N9A | C1B | C2B | 103.6° | 87.9° |
| C4A | N9A | C1B | H9 | 16.0° | 34.4° |
| C4A | N9A | C8A | H10 | 180.0° | 179.8° |
| O3D | C3D | C4D | O4D | 74.0° | 142.6° |
| O3D | C3D | C4D | C2D | 116.6° | 118.6° |
| O3D | C3D | C4D | H18 | 124.8° | 122.8° |
| O3D | C3D | C4D | C5D | 166.4° | 98.6° |
| O3D | C3D | C2D | H18 | 127.9° | 122.7° |
| O3D | C3D | C2D | C1D | 66.1° | 118.6° |
| O3D | C3D | C2D | O2D | 58.2° | 0.0° |
| O3D | C3D | C4D | H17 | 43.9° | 23.6° |
| O3D | C3D | C2D | H20 | 179.3° | 122.5° |
| N7A | C8A | N9A | H10 | 180.0° | 180.0° |
| N7A | C8A | N9A | C1B | 180.0° | 179.9° |
| C8A | N9A | C1B | O4B | 42.4° | 23.6° |
| C8A | N9A | C1B | C2B | 76.4° | 91.8° |
| C8A | N9A | C1B | H9 | 164.1° | 145.9° |
| N9A | C1B | O4B | C2B | 122.2° | 118.8° |
| N9A | C1B | O4B | H9 | 121.3° | 122.4° |
| N9A | C1B | C2B | H9 | 119.8° | 122.4° |
| N9A | C1B | O4B | C4B | 154.8° | 159.3° |
| N9A | C1B | C2B | O2B | 89.7° | 98.5° |
| N9A | C1B | C2B | C3B | 149.3° | 142.8° |
| N9A | C1B | C2B | H7 | 32.7° | 24.1° |
| C1B | N9A | C8A | H10 | 0.0° | 0.1° |
| O4D | C4D | C3D | C5D | 119.6° | 118.8° |
| O4D | C4D | C3D | H17 | 117.9° | 119.0° |
| O4D | C4D | C5D | H17 | 123.7° | 122.3° |
| O4D | C4D | C3D | C2D | 42.5° | 24.0° |
| C4D | O4D | C1D | N1N | 130.8° | 159.3° |
| C4D | O4D | C1D | C2D | 8.7° | 40.5° |
| O4D | C4D | C5D | O5D | 128.4° | 69.6° |
| O4D | C4D | C5D | H15 | 7.9° | 50.4° |
| O4D | C4D | C5D | H16 | 111.1° | 170.4° |
| O4D | C4D | C3D | H18 | 161.2° | 94.6° |
| C4D | O4D | C1D | H21 | 108.3° | 78.5° |
| C1D | O4D | C4D | C3D | 21.3° | 40.6° |
| C1D | O4D | C4D | C5D | 98.6° | 159.4° |
| O4D | C1D | C2D | C3D | 34.9° | 24.0° |
| O4D | C1D | N1N | C2D | 115.4° | 115.4° |
| O4D | C1D | N1N | H21 | 121.1° | 122.3° |
| O4D | C1D | C2D | H21 | 117.8° | 118.9° |
| O4D | C1D | N1N | C6N | 51.8° | 38.2° |
| O4D | C1D | N1N | C2N | 128.1° | 141.4° |
| O4D | C1D | C2D | O2D | 158.0° | 142.7° |
| C1D | O4D | C4D | H17 | 138.5° | 78.4° |
| O4D | C1D | C2D | H20 | 78.4° | 94.7° |
| C3D | C4D | C5D | H17 | 122.6° | 122.3° |
| C4D | C3D | C2D | H18 | 118.7° | 118.7° |
| C4D | C3D | C2D | C1D | 47.4° | 0.0° |
| C3D | C4D | C5D | O5D | 14.7° | 175.0° |
| C4D | C3D | C2D | O2D | 171.7° | 118.6° |
| C3D | C4D | C5D | H15 | 105.8° | 65.0° |
| C3D | C4D | C5D | H16 | 135.2° | 55.0° |
| C4D | C3D | O3D | H19 | 180.0° | 61.5° |
| C4D | C3D | C2D | H20 | 65.8° | 118.8° |
| C5D | C4D | C3D | C2D | 77.0° | 142.8° |
| C4D | C5D | O5D | H15 | 120.5° | 120.0° |
| C4D | C5D | O5D | H16 | 120.5° | 120.0° |
| C4D | C5D | O5D | PN | 158.5° | 180.0° |
| C4D | C5D | H15 | H16 | 118.5° | 119.9° |
| C5D | C4D | C3D | H18 | 41.6° | 24.2° |
| O4B | C1B | C2B | H9 | 117.3° | 118.8° |
| O4B | C1B | C2B | O2B | 147.4° | 142.7° |
| O4B | C1B | C2B | C3B | 26.4° | 24.0° |
| C1B | O4B | C4B | C3B | 25.3° | 40.6° |
| C1B | O4B | C4B | C5B | 146.8° | 159.4° |
| C1B | O4B | C4B | H4 | 92.5° | 78.4° |
| O4B | C1B | C2B | H7 | 90.2° | 94.7° |
| C2B | C1B | O4B | C4B | 32.6° | 40.5° |
| C1B | C2B | O2B | C3B | 116.3° | 114.7° |
| C1B | C2B | O2B | H7 | 121.7° | 122.6° |
| C1B | C2B | C3B | H7 | 116.6° | 118.6° |
| C1B | C2B | C3B | C4B | 11.1° | 0.0° |
| C1B | C2B | C3B | O3B | 109.7° | 118.7° |
| C1B | C2B | C3B | H5 | 128.1° | 118.7° |
| C1B | C2B | O2B | H8 | 180.0° | 176.1° |
| C3D | C2D | C1D | N1N | 153.1° | 142.8° |
| C3D | C2D | C1D | O2D | 123.2° | 118.7° |
| C3D | C2D | C1D | H20 | 113.2° | 118.7° |
| C3D | C2D | O2D | H20 | 121.8° | 122.6° |
| C3D | C2D | O2D | B1 | 77.1° | 99.4° |
| C2D | C3D | C4D | H17 | 160.5° | 95.0° |
| C2D | C3D | O3D | H19 | 71.2° | 176.1° |
| C3D | C2D | C1D | H21 | 82.9° | 94.9° |
| N1N | C1D | C2D | H21 | 123.9° | 122.3° |
| C1D | N1N | C6N | C5N | 179.9° | 179.8° |
| C1D | N1N | C6N | C2N | 179.9° | 179.7° |
| N1N | C1D | C2D | O2D | 83.7° | 98.5° |
| C1D | N1N | C2N | C3N | 180.0° | 180.0° |
| N1N | C1D | C2D | H20 | 39.9° | 24.1° |
| C1D | N1N | C2N | H22 | 0.0° | 0.1° |
| C1D | N1N | C6N | H27 | 0.1° | 0.3° |
| C2D | C1D | N1N | C6N | 167.1° | 77.1° |
| C2D | C1D | N1N | C2N | 12.8° | 103.2° |
| C1D | C2D | O2D | H20 | 122.9° | 122.8° |
| C1D | C2D | O2D | B1 | 167.6° | 145.9° |
| C1D | C2D | C3D | H18 | 166.0° | 118.6° |
| O4B | C4B | C3B | C2B | 7.7° | 24.0° |
| O4B | C4B | C3B | C5B | 122.1° | 118.8° |
| O4B | C4B | C3B | H4 | 118.6° | 119.0° |
| O4B | C4B | C5B | H4 | 121.5° | 122.3° |
| O4B | C4B | C3B | O3B | 128.8° | 142.6° |
| O4B | C4B | C5B | O5B | 170.8° | 69.6° |
| O4B | C4B | C5B | H2 | 69.5° | 50.4° |
| O4B | C4B | C5B | H3 | 51.2° | 170.4° |
| O4B | C4B | C3B | H5 | 109.3° | 94.8° |
| C4B | O4B | C1B | H9 | 83.9° | 78.3° |
| C5N | C6N | N1N | H27 | 180.0° | 179.5° |
| C6N | C5N | C4N | H26 | 180.0° | 179.7° |
| C5N | C6N | N1N | C2N | 0.0° | 0.6° |
| C6N | C5N | C4N | C3N | 0.0° | 0.3° |
| C6N | C5N | C4N | H25 | 180.0° | 179.8° |
| N1N | C6N | C5N | C4N | 0.0° | 0.5° |
| C6N | N1N | C2N | C3N | 0.1° | 0.3° |
| C6N | N1N | C1D | H21 | 69.3° | 160.5° |
| C6N | N1N | C2N | H22 | 179.9° | 179.7° |
| N1N | C6N | C5N | H26 | 180.0° | 179.7° |
| O2B | C2B | C3B | H7 | 122.7° | 122.6° |
| O2B | C2B | C3B | C4B | 131.9° | 118.8° |
| O2B | C2B | C3B | O3B | 11.0° | 0.1° |
| O2B | C2B | C3B | H5 | 111.1° | 122.5° |
| O2B | C2B | C1B | H9 | 30.1° | 23.9° |
| C5D | O5D | PN | O2N | 74.1° | 55.0° |
| C5D | O5D | PN | O1N | 55.8° | 65.0° |
| C5D | O5D | PN | O3 | 169.4° | 175.0° |
| O5D | C5D | H15 | H16 | 118.5° | 120.0° |
| O5D | C5D | C4D | H17 | 107.9° | 52.7° |
| C5N | C4N | C3N | C2N | 0.0° | 0.0° |
| C5N | C4N | C3N | H25 | 180.0° | 180.0° |
| C5N | C4N | C3N | C7N | 179.8° | 180.0° |
| C4N | C5N | C6N | H27 | 180.0° | 180.0° |
| N1N | C2N | C3N | H22 | 180.0° | 180.0° |
| N1N | C2N | C3N | C4N | 0.1° | 0.0° |
| N1N | C2N | C3N | C7N | 179.9° | 180.0° |
| C2N | N1N | C1D | H21 | 110.8° | 19.2° |
| C2N | N1N | C6N | H27 | 180.0° | 180.0° |
| C2D | O2D | B1 | O2 | 56.7° | 56.4° |
| C2D | O2D | B1 | C5 | 175.4° | 172.9° |
| C2D | O2D | B1 | O1 | 63.1° | 65.4° |
| O2D | C2D | C3D | H18 | 69.7° | 122.7° |
| O2D | C2D | C1D | H21 | 40.2° | 23.7° |
| C2B | C3B | C4B | O3B | 121.0° | 118.7° |
| C2B | C3B | C4B | H5 | 117.1° | 118.8° |
| C2B | C3B | C4B | C5B | 129.8° | 142.8° |
| C2B | C3B | O3B | H5 | 121.5° | 122.7° |
| C2B | C3B | C4B | H4 | 110.8° | 95.0° |
| C2B | C3B | O3B | H6 | 180.0° | 65.3° |
| C3B | C2B | O2B | H8 | 63.7° | 61.4° |
| C3B | C2B | C1B | H9 | 90.9° | 94.8° |
| C3B | C4B | C5B | H4 | 119.3° | 122.3° |
| C4B | C3B | O3B | H5 | 121.1° | 122.6° |
| C3B | C4B | C5B | O5B | 70.0° | 175.0° |
| C3B | C4B | C5B | H2 | 49.7° | 65.0° |
| C3B | C4B | C5B | H3 | 170.4° | 55.0° |
| C4B | C3B | O3B | H6 | 62.6° | 180.0° |
| C4B | C3B | C2B | H7 | 105.4° | 118.6° |
| C5B | C4B | C3B | O3B | 109.2° | 98.5° |
| C4B | C5B | O5B | H2 | 119.6° | 120.0° |
| C4B | C5B | O5B | H3 | 119.6° | 120.0° |
| C4B | C5B | O5B | PA | 159.4° | 180.0° |
| C4B | C5B | H2 | H3 | 121.1° | 120.0° |
| C5B | C4B | C3B | H5 | 12.8° | 24.0° |
| O2D | B1 | O2 | C3 | 124.8° | 148.2° |
| O2D | B1 | O2 | C5 | 125.6° | 119.1° |
| O2D | B1 | O2 | O1 | 121.6° | 121.8° |
| O2D | B1 | C5 | O1 | 122.8° | 121.8° |
| O2D | B1 | C5 | C4 | 124.9° | 137.2° |
| O2D | B1 | C5 | C12 | 55.5° | 42.8° |
| B1 | O2D | C2D | H20 | 44.7° | 23.2° |
| O2D | B1 | O1 | H37 | 180.0° | 67.1° |
| O5D | PN | O2N | O1N | 122.9° | 120.0° |
| O5D | PN | O2N | O3 | 114.0° | 120.0° |
| O5D | PN | O1N | O3 | 112.4° | 120.0° |
| O5D | PN | O3 | PA | 97.9° | 160.0° |
| O5D | PN | O1N | H14 | 123.4° | 60.0° |
| PN | O5D | C5D | H15 | 38.0° | 60.0° |
| PN | O5D | C5D | H16 | 81.0° | 60.1° |
| O3B | C3B | C4B | H4 | 10.2° | 23.7° |
| O3B | C3B | C2B | H7 | 133.7° | 122.7° |
| O2 | C3 | C4 | H28 | 118.9° | 119.3° |
| O2 | C3 | C4 | H29 | 118.9° | 119.3° |
| C3 | O2 | B1 | C5 | 0.9° | 29.1° |
| C3 | O2 | B1 | O1 | 113.6° | 90.0° |
| O2 | C3 | C4 | C5 | 0.8° | 17.6° |
| O2 | C3 | C4 | C15 | 179.6° | 162.4° |
| O2 | C3 | H28 | H29 | 123.1° | 121.5° |
| B1 | O2 | C3 | C4 | 1.1° | 29.7° |
| O2 | B1 | C5 | O1 | 112.1° | 119.2° |
| O2 | B1 | C5 | C4 | 0.3° | 18.1° |
| O2 | B1 | C5 | C12 | 179.3° | 161.9° |
| B1 | O2 | C3 | H28 | 120.0° | 89.7° |
| B1 | O2 | C3 | H29 | 117.8° | 148.9° |
| O2 | B1 | O1 | H37 | 55.4° | 54.7° |
| C3 | C4 | C5 | B1 | 0.3° | 0.1° |
| C3 | C4 | C5 | C15 | 179.6° | 180.0° |
| C3 | C4 | C5 | C12 | 179.9° | 179.8° |
| C3 | C4 | C15 | C14 | 179.9° | 179.9° |
| C4 | C3 | H28 | H29 | 123.1° | 121.4° |
| C3 | C4 | C15 | H32 | 0.1° | 0.2° |
| C2N | C3N | C4N | C7N | 179.8° | 180.0° |
| C2N | C3N | C7N | O7N | 134.7° | 0.0° |
| C2N | C3N | C7N | N7N | 45.5° | 180.0° |
| C2N | C3N | C4N | H25 | 180.0° | 180.0° |
| C4N | C3N | C7N | O7N | 45.5° | 180.0° |
| C4N | C3N | C7N | N7N | 134.3° | 0.0° |
| C4N | C3N | C2N | H22 | 179.9° | 180.0° |
| C3N | C4N | C5N | H26 | 180.0° | 180.0° |
| C5B | O5B | PA | O3 | 93.3° | 175.0° |
| C5B | O5B | PA | O2A | 19.6° | 55.0° |
| C5B | O5B | PA | O1A | 150.6° | 65.0° |
| O5B | C5B | H2 | H3 | 121.1° | 120.0° |
| O5B | C5B | C4B | H4 | 49.4° | 52.7° |
| B1 | C5 | C4 | C12 | 179.6° | 180.0° |
| B1 | C5 | C4 | C15 | 179.9° | 179.9° |
| B1 | C5 | C12 | C13 | 179.9° | 179.9° |
| B1 | C5 | C12 | H30 | 0.1° | 0.0° |
| C5 | B1 | O1 | H37 | 54.0° | 171.2° |
| O1 | B1 | C5 | C4 | 112.4° | 101.0° |
| O1 | B1 | C5 | C12 | 67.2° | 79.0° |
| C5 | C4 | C15 | C14 | 0.4° | 0.0° |
| C4 | C5 | C12 | C13 | 0.4° | 0.1° |
| C5 | C4 | C3 | H28 | 119.8° | 101.7° |
| C5 | C4 | C3 | H29 | 118.1° | 136.9° |
| C4 | C5 | C12 | H30 | 179.6° | 180.0° |
| C5 | C4 | C15 | H32 | 179.6° | 179.9° |
| C15 | C4 | C5 | C12 | 0.5° | 0.1° |
| C4 | C15 | C14 | H32 | 180.0° | 179.9° |
| C4 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C4 | C3 | H28 | 60.7° | 78.3° |
| C15 | C4 | C3 | H29 | 61.4° | 43.2° |
| C4 | C15 | C14 | H31 | 179.8° | 180.0° |
| C5 | C12 | C13 | H30 | 180.0° | 179.9° |
| C5 | C12 | C13 | C14 | 0.3° | 0.1° |
| C5 | C12 | C13 | O16 | 179.8° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H31 | 180.0° | 179.9° |
| C15 | C14 | C13 | O16 | 179.9° | 180.0° |
| F26 | C23 | C20 | C21 | 99.7° | 30.1° |
| F26 | C23 | C20 | F25 | 120.0° | 120.1° |
| F26 | C23 | C20 | F24 | 121.4° | 119.9° |
| F26 | C23 | C20 | C19 | 80.1° | 150.0° |
| F26 | C23 | F25 | F24 | 122.2° | 120.0° |
| C3N | C7N | O7N | N7N | 179.8° | 180.0° |
| C7N | C3N | C2N | H22 | 0.1° | 0.0° |
| C3N | C7N | N7N | H23 | 179.8° | 0.0° |
| C3N | C7N | N7N | H24 | 0.1° | 180.0° |
| C7N | C3N | C4N | H25 | 0.2° | 0.0° |
| C12 | C13 | C14 | O16 | 179.9° | 180.0° |
| C12 | C13 | O16 | C17 | 171.0° | 177.0° |
| C12 | C13 | C14 | H31 | 179.8° | 180.0° |
| O5B | PA | O3 | PN | 53.0° | 160.0° |
| O5B | PA | O3 | O2A | 114.9° | 120.0° |
| O5B | PA | O3 | O1A | 113.1° | 120.0° |
| O5B | PA | O2A | O1A | 123.8° | 120.0° |
| O5B | PA | O1A | H1 | 125.2° | 60.0° |
| PA | O5B | C5B | H2 | 39.8° | 60.0° |
| PA | O5B | C5B | H3 | 81.0° | 60.0° |
| C14 | C13 | O16 | C17 | 9.1° | 3.0° |
| C14 | C13 | C12 | H30 | 179.7° | 179.9° |
| C13 | C14 | C15 | H32 | 179.8° | 180.0° |
| C13 | O16 | C17 | C22 | 1.1° | 100.8° |
| C13 | O16 | C17 | C18 | 179.1° | 79.5° |
| O16 | C13 | C12 | H30 | 0.2° | 0.1° |
| O16 | C13 | C14 | H31 | 0.1° | 0.0° |
| O2N | PN | O1N | O3 | 124.2° | 120.0° |
| O2N | PN | O3 | PA | 18.1° | 40.0° |
| O2N | PN | O1N | H14 | 0.0° | 180.0° |
| O1N | PN | O3 | PA | 148.2° | 80.0° |
| PN | O3 | PA | O2A | 168.0° | 40.0° |
| PN | O3 | PA | O1A | 60.1° | 80.0° |
| O3 | PN | O1N | H14 | 124.2° | 60.0° |
| C21 | C22 | C17 | H36 | 180.0° | 179.4° |
| C22 | C21 | C20 | H35 | 180.0° | 179.7° |
| C21 | C22 | C17 | O16 | 179.9° | 179.7° |
| C21 | C22 | C17 | C18 | 0.1° | 0.6° |
| C22 | C21 | C20 | C23 | 179.9° | 179.7° |
| C22 | C21 | C20 | C19 | 0.1° | 0.3° |
| C17 | C22 | C21 | C20 | 0.1° | 0.6° |
| C22 | C17 | O16 | C18 | 179.8° | 179.7° |
| C22 | C17 | C18 | C19 | 0.1° | 0.2° |
| C22 | C17 | C18 | H33 | 179.9° | 179.7° |
| C17 | C22 | C21 | H35 | 179.9° | 179.7° |
| C21 | C20 | C23 | C19 | 179.8° | 179.9° |
| C21 | C20 | C23 | F25 | 20.3° | 90.0° |
| C21 | C20 | C23 | F24 | 138.8° | 150.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | H34 | 179.9° | 180.0° |
| C20 | C21 | C22 | H36 | 179.9° | 180.0° |
| O16 | C17 | C18 | C19 | 179.9° | 180.0° |
| O16 | C17 | C18 | H33 | 0.1° | 0.0° |
| O16 | C17 | C22 | H36 | 0.1° | 0.3° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H33 | 180.0° | 180.0° |
| C17 | C18 | C19 | H34 | 179.9° | 180.0° |
| C18 | C17 | C22 | H36 | 179.9° | 180.0° |
| C20 | C23 | F25 | F24 | 118.9° | 120.0° |
| C23 | C20 | C19 | C18 | 180.0° | 180.0° |
| C23 | C20 | C19 | H34 | 0.1° | 0.1° |
| C23 | C20 | C21 | H35 | 0.1° | 0.1° |
| C19 | C20 | C23 | F25 | 159.9° | 89.9° |
| C19 | C20 | C23 | F24 | 41.3° | 30.1° |
| C20 | C19 | C18 | H34 | 180.0° | 179.9° |
| C20 | C19 | C18 | H33 | 179.9° | 180.0° |
| C19 | C20 | C21 | H35 | 179.9° | 180.0° |
| O3 | PA | O2A | O1A | 126.9° | 120.0° |
| O3 | PA | O1A | H1 | 125.1° | 60.0° |
| O7N | C7N | N7N | H23 | 0.0° | 180.0° |
| O7N | C7N | N7N | H24 | 180.0° | 0.1° |
| C7N | N7N | H23 | H24 | 180.0° | 179.9° |
| O2A | PA | O1A | H1 | 0.0° | 180.0° |
| H2 | C5B | C4B | H4 | 169.0° | 172.7° |
| H3 | C5B | C4B | H4 | 70.2° | 67.3° |
| H4 | C4B | C3B | H5 | 132.1° | 146.3° |
| H5 | C3B | O3B | H6 | 58.6° | 57.4° |
| H5 | C3B | C2B | H7 | 11.5° | 0.1° |
| H7 | C2B | O2B | H8 | 58.3° | 61.2° |
| H7 | C2B | C1B | H9 | 152.5° | 146.5° |
| H15 | C5D | C4D | H17 | 131.6° | 172.7° |
| H16 | C5D | C4D | H17 | 12.6° | 67.3° |
| H17 | C4D | C3D | H18 | 80.9° | 146.4° |
| H18 | C3D | O3D | H19 | 56.0° | 61.3° |
| H18 | C3D | C2D | H20 | 52.8° | 0.2° |
| H20 | C2D | C1D | H21 | 163.8° | 146.4° |
| H25 | C4N | C5N | H26 | 0.0° | 0.0° |
| H26 | C5N | C6N | H27 | 0.0° | 0.3° |
| H31 | C14 | C15 | H32 | 0.2° | 0.1° |
| H33 | C18 | C19 | H34 | 0.1° | 0.1° |
| H35 | C21 | C22 | H36 | 0.1° | 0.3° |
