9JM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2B | C2B | sing | 1.43Å | 1.42Å | |
| O3B | C3B | sing | 1.43Å | 1.40Å | |
| O1A | PA | doub | 1.48Å | 1.54Å | |
| C3B | C2B | sing | 1.55Å | 1.49Å | |
| C3B | C4B | sing | 1.54Å | 1.51Å | |
| C2B | C1B | sing | 1.55Å | 1.54Å | |
| PA | O2A | sing | 1.61Å | 1.52Å | |
| PA | O5B | sing | 1.61Å | 1.59Å | |
| PA | O3 | sing | 1.61Å | 1.60Å | |
| O5B | C5B | sing | 1.43Å | 1.47Å | |
| C4B | C5B | sing | 1.53Å | 1.52Å | |
| C4B | O4B | sing | 1.44Å | 1.48Å | |
| C1B | N9A | sing | 1.47Å | 1.48Å | |
| C1B | O4B | sing | 1.44Å | 1.41Å | |
| O3 | PN | sing | 1.61Å | 1.59Å | |
| O2N | PN | doub | 1.48Å | 1.49Å | |
| N3A | C4A | doub | 1.33Å | 1.38Å | Aromatic |
| N3A | C2A | sing | 1.32Å | 1.37Å | Aromatic |
| N9A | C4A | sing | 1.37Å | 1.34Å | Aromatic |
| N9A | C8A | sing | 1.36Å | 1.35Å | Aromatic |
| C4A | C5A | sing | 1.41Å | 1.44Å | Aromatic |
| C2A | N1A | doub | 1.32Å | 1.36Å | Aromatic |
| C8A | N7A | doub | 1.30Å | 1.37Å | Aromatic |
| PN | O1N | sing | 1.61Å | 1.53Å | |
| PN | O5D | sing | 1.61Å | 1.62Å | |
| N1A | C6A | sing | 1.33Å | 1.38Å | Aromatic |
| C5A | N7A | sing | 1.35Å | 1.34Å | Aromatic |
| C5A | C6A | doub | 1.41Å | 1.47Å | Aromatic |
| C6A | N6A | sing | 1.38Å | 1.48Å | |
| O5D | C5D | sing | 1.43Å | 1.46Å | |
| C5D | C4D | sing | 1.53Å | 1.54Å | |
| N7N | C7N | sing | 1.35Å | 1.40Å | |
| O6 | N2 | sing | 1.42Å | 1.41Å | |
| C4D | O4D | sing | 1.44Å | 1.49Å | |
| C4D | C3D | sing | 1.54Å | 1.53Å | |
| C7N | O7N | doub | 1.22Å | 1.20Å | |
| C7N | C3N | sing | 1.48Å | 1.50Å | |
| N2 | C1 | doub | 1.29Å | 1.23Å | |
| C3 | O2 | sing | 1.44Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| O4D | C1D | sing | 1.44Å | 1.44Å | |
| C1 | C18 | sing | 1.47Å | 1.49Å | |
| C3D | C2D | sing | 1.55Å | 1.48Å | |
| C3D | O3D | sing | 1.43Å | 1.44Å | |
| C2N | C3N | doub | 1.40Å | 1.38Å | Aromatic |
| C2N | N1N | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C3N | C4N | sing | 1.40Å | 1.37Å | Aromatic |
| O2 | B1 | sing | 1.38Å | 1.43Å | |
| C4 | C5 | sing | 1.39Å | 1.33Å | Aromatic |
| C2D | C1D | sing | 1.55Å | 1.55Å | |
| C2D | O2D | sing | 1.43Å | 1.41Å | |
| C1D | N1N | sing | 1.46Å | 1.48Å | |
| O4 | C14 | sing | 1.36Å | 1.35Å | |
| O4 | C17 | sing | 1.36Å | 1.38Å | |
| N1N | C6N | doub | 1.32Å | 1.46Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C4N | C5N | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | B1 | sing | 1.56Å | 1.51Å | |
| C5 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| B1 | O2D | sing | 1.37Å | 1.44Å | |
| B1 | O1 | sing | 1.37Å | 1.56Å | |
| C17 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C6N | C5N | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C23 | sing | 1.43Å | 1.27Å | |
| C23 | N7 | trip | 1.14Å | 1.17Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| O2A | H7 | sing | 0.97Å | 0.95Å | |
| C5B | H8 | sing | 1.09Å | 1.10Å | |
| C5B | H9 | sing | 1.09Å | 1.10Å | |
| C4B | H10 | sing | 1.09Å | 1.10Å | |
| C1B | H11 | sing | 1.09Å | 1.10Å | |
| C8A | H12 | sing | 1.08Å | 1.08Å | |
| N6A | H13 | sing | 0.97Å | 1.00Å | |
| N6A | H14 | sing | 0.97Å | 1.00Å | |
| C2A | H15 | sing | 1.08Å | 1.08Å | |
| C2B | H16 | sing | 1.09Å | 1.10Å | |
| O2B | H17 | sing | 0.97Å | 0.95Å | |
| C3B | H18 | sing | 1.09Å | 1.10Å | |
| O3B | H19 | sing | 0.97Å | 0.95Å | |
| O1N | H20 | sing | 0.97Å | 0.95Å | |
| C5D | H21 | sing | 1.09Å | 1.10Å | |
| C5D | H22 | sing | 1.09Å | 1.10Å | |
| C4D | H23 | sing | 1.09Å | 1.10Å | |
| C3D | H24 | sing | 1.09Å | 1.10Å | |
| O3D | H25 | sing | 0.97Å | 0.95Å | |
| C2D | H26 | sing | 1.09Å | 1.10Å | |
| C1D | H27 | sing | 1.09Å | 1.10Å | |
| C2N | H28 | sing | 1.08Å | 1.08Å | |
| C6N | H29 | sing | 1.08Å | 1.08Å | |
| C5N | H30 | sing | 1.08Å | 1.08Å | |
| C4N | H31 | sing | 1.08Å | 1.08Å | |
| N7N | H32 | sing | 0.97Å | 1.00Å | |
| N7N | H33 | sing | 0.97Å | 1.00Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| O1 | H36 | sing | 0.97Å | 0.95Å | |
| C1 | H37 | sing | 1.08Å | 1.08Å | |
| O6 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2B | C2B | C3B | 112.8° | 111.0° |
| O2B | C2B | C1B | 115.2° | 110.9° |
| O2B | C2B | H16 | 109.4° | 110.8° |
| C2B | O2B | H17 | 109.5° | 114.0° |
| O3B | C3B | C2B | 112.5° | 110.5° |
| O3B | C3B | C4B | 110.2° | 110.5° |
| O3B | C3B | H18 | 110.8° | 110.5° |
| C3B | O3B | H19 | 109.5° | 114.0° |
| O1A | PA | O2A | 120.2° | 109.5° |
| O1A | PA | O5B | 108.2° | 109.5° |
| O1A | PA | O3 | 111.6° | 109.5° |
| C2B | C3B | C4B | 104.3° | 104.2° |
| C3B | C2B | C1B | 102.5° | 102.1° |
| C3B | C2B | H16 | 108.5° | 110.9° |
| C2B | C3B | H18 | 109.5° | 110.5° |
| C3B | C4B | C5B | 110.5° | 109.9° |
| C3B | C4B | O4B | 106.7° | 107.3° |
| C3B | C4B | H10 | 109.1° | 110.0° |
| C4B | C3B | H18 | 109.3° | 110.5° |
| C2B | C1B | N9A | 111.9° | 110.6° |
| C2B | C1B | O4B | 102.6° | 103.5° |
| C2B | C1B | H11 | 107.7° | 110.8° |
| C1B | C2B | H16 | 107.9° | 110.9° |
| O2A | PA | O5B | 106.0° | 109.5° |
| O2A | PA | O3 | 102.4° | 109.5° |
| PA | O2A | H7 | 109.5° | 114.0° |
| O5B | PA | O3 | 107.7° | 109.4° |
| PA | O5B | C5B | 119.5° | 123.0° |
| PA | O3 | PN | 127.9° | 134.0° |
| O5B | C5B | C4B | 112.8° | 109.4° |
| O5B | C5B | H8 | 108.7° | 109.5° |
| O5B | C5B | H9 | 108.6° | 109.5° |
| C5B | C4B | O4B | 112.0° | 109.9° |
| C4B | C5B | H8 | 108.6° | 109.5° |
| C4B | C5B | H9 | 108.7° | 109.5° |
| C5B | C4B | H10 | 108.9° | 109.9° |
| C4B | O4B | C1B | 103.8° | 106.9° |
| O4B | C4B | H10 | 109.5° | 109.9° |
| N9A | C1B | O4B | 116.7° | 110.6° |
| C1B | N9A | C4A | 123.5° | 126.2° |
| C1B | N9A | C8A | 128.0° | 126.3° |
| N9A | C1B | H11 | 108.3° | 110.6° |
| O4B | C1B | H11 | 109.2° | 110.7° |
| O3 | PN | O2N | 108.5° | 109.4° |
| O3 | PN | O1N | 104.3° | 109.5° |
| O3 | PN | O5D | 103.6° | 109.5° |
| O2N | PN | O1N | 119.9° | 109.5° |
| O2N | PN | O5D | 110.0° | 109.5° |
| C4A | N3A | C2A | 121.4° | 120.7° |
| N3A | C4A | N9A | 133.9° | 135.0° |
| N3A | C4A | C5A | 119.1° | 119.1° |
| N3A | C2A | N1A | 122.0° | 122.5° |
| N3A | C2A | H15 | 119.0° | 118.8° |
| C4A | N9A | C8A | 108.4° | 107.5° |
| N9A | C4A | C5A | 107.0° | 105.9° |
| N9A | C8A | N7A | 109.9° | 109.9° |
| N9A | C8A | H12 | 125.1° | 125.0° |
| C4A | C5A | N7A | 107.2° | 107.2° |
| C4A | C5A | C6A | 117.3° | 118.2° |
| C2A | N1A | C6A | 120.9° | 121.2° |
| N1A | C2A | H15 | 119.0° | 118.8° |
| C8A | N7A | C5A | 107.5° | 109.4° |
| N7A | C8A | H12 | 125.0° | 125.0° |
| O1N | PN | O5D | 109.4° | 109.5° |
| PN | O1N | H20 | 109.5° | 114.0° |
| PN | O5D | C5D | 119.4° | 123.0° |
| N1A | C6A | C5A | 119.2° | 118.4° |
| N1A | C6A | N6A | 120.8° | 120.8° |
| N7A | C5A | C6A | 135.5° | 134.6° |
| C5A | C6A | N6A | 120.0° | 120.8° |
| C6A | N6A | H13 | 109.5° | 120.0° |
| C6A | N6A | H14 | 109.5° | 120.0° |
| O5D | C5D | C4D | 112.7° | 109.5° |
| O5D | C5D | H21 | 108.6° | 109.5° |
| O5D | C5D | H22 | 108.6° | 109.5° |
| C5D | C4D | O4D | 112.2° | 109.9° |
| C5D | C4D | C3D | 110.3° | 109.9° |
| C4D | C5D | H21 | 108.7° | 109.4° |
| C4D | C5D | H22 | 108.7° | 109.5° |
| C5D | C4D | H23 | 109.0° | 109.9° |
| N7N | C7N | O7N | 120.4° | 120.0° |
| N7N | C7N | C3N | 120.6° | 120.0° |
| C7N | N7N | H32 | 120.0° | 120.0° |
| C7N | N7N | H33 | 120.0° | 120.0° |
| O6 | N2 | C1 | 119.3° | 120.0° |
| N2 | O6 | H38 | 109.5° | 114.1° |
| O4D | C4D | C3D | 106.7° | 107.3° |
| C4D | O4D | C1D | 106.4° | 107.0° |
| O4D | C4D | H23 | 109.6° | 109.9° |
| C4D | C3D | C2D | 102.6° | 104.2° |
| C4D | C3D | O3D | 109.9° | 110.5° |
| C3D | C4D | H23 | 109.0° | 110.0° |
| C4D | C3D | H24 | 110.2° | 110.5° |
| O7N | C7N | C3N | 119.1° | 120.0° |
| C7N | C3N | C2N | 121.5° | 120.6° |
| C7N | C3N | C4N | 118.7° | 120.5° |
| N2 | C1 | C18 | 121.7° | 120.0° |
| N2 | C1 | H37 | 119.1° | 120.0° |
| O2 | C3 | C4 | 101.2° | 106.5° |
| C3 | O2 | B1 | 114.2° | 106.1° |
| O2 | C3 | H1 | 111.5° | 110.1° |
| O2 | C3 | H2 | 111.5° | 110.1° |
| C3 | C4 | C15 | 126.2° | 133.6° |
| C3 | C4 | C5 | 111.6° | 106.4° |
| C4 | C3 | H1 | 111.5° | 110.0° |
| C4 | C3 | H2 | 111.5° | 110.0° |
| O4D | C1D | C2D | 103.9° | 103.5° |
| O4D | C1D | N1N | 116.2° | 110.7° |
| O4D | C1D | H27 | 109.3° | 110.6° |
| C1 | C18 | C17 | 117.4° | 120.1° |
| C1 | C18 | C19 | 122.7° | 120.2° |
| C18 | C1 | H37 | 119.2° | 120.0° |
| C2D | C3D | O3D | 111.4° | 110.5° |
| C3D | C2D | C1D | 101.3° | 102.1° |
| C3D | C2D | O2D | 113.6° | 110.9° |
| C2D | C3D | H24 | 110.8° | 110.5° |
| C3D | C2D | H26 | 109.0° | 110.9° |
| O3D | C3D | H24 | 111.6° | 110.6° |
| C3D | O3D | H25 | 109.5° | 114.0° |
| C3N | C2N | N1N | 120.8° | 120.6° |
| C2N | C3N | C4N | 119.7° | 118.9° |
| C3N | C2N | H28 | 119.6° | 119.7° |
| C2N | N1N | C1D | 121.6° | 119.1° |
| C2N | N1N | C6N | 122.3° | 121.9° |
| N1N | C2N | H28 | 119.6° | 119.7° |
| C4 | C15 | C14 | 118.4° | 119.8° |
| C15 | C4 | C5 | 122.1° | 120.1° |
| C4 | C15 | H34 | 120.8° | 120.1° |
| C15 | C14 | O4 | 118.5° | 120.1° |
| C15 | C14 | C13 | 120.3° | 119.9° |
| C14 | C15 | H34 | 120.8° | 120.1° |
| C3N | C4N | C5N | 121.1° | 118.2° |
| C3N | C4N | H31 | 119.4° | 120.9° |
| O2 | B1 | C5 | 101.7° | 105.9° |
| O2 | B1 | O2D | 115.4° | 110.1° |
| O2 | B1 | O1 | 108.8° | 110.2° |
| C4 | C5 | B1 | 111.0° | 106.2° |
| C4 | C5 | C12 | 121.4° | 120.2° |
| C1D | C2D | O2D | 114.3° | 110.9° |
| C2D | C1D | N1N | 110.3° | 110.6° |
| C1D | C2D | H26 | 108.2° | 110.9° |
| C2D | C1D | H27 | 107.9° | 110.6° |
| C2D | O2D | B1 | 120.8° | 114.0° |
| O2D | C2D | H26 | 110.0° | 110.8° |
| C1D | N1N | C6N | 116.1° | 119.0° |
| N1N | C1D | H27 | 108.7° | 110.7° |
| C14 | O4 | C17 | 128.6° | 118.0° |
| O4 | C14 | C13 | 121.2° | 120.0° |
| O4 | C17 | C18 | 116.3° | 120.0° |
| O4 | C17 | C22 | 123.4° | 120.0° |
| N1N | C6N | C5N | 113.6° | 121.0° |
| N1N | C6N | H29 | 123.2° | 119.5° |
| C17 | C18 | C19 | 119.9° | 119.7° |
| C18 | C17 | C22 | 120.4° | 120.0° |
| C18 | C19 | C20 | 119.4° | 119.8° |
| C18 | C19 | H5 | 120.3° | 120.0° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C14 | C13 | H4 | 120.2° | 120.0° |
| C4N | C5N | C6N | 122.6° | 119.3° |
| C4N | C5N | H30 | 118.7° | 120.3° |
| C5N | C4N | H31 | 119.5° | 120.8° |
| B1 | C5 | C12 | 127.6° | 133.6° |
| C5 | B1 | O2D | 116.1° | 110.2° |
| C5 | B1 | O1 | 108.5° | 110.1° |
| C5 | C12 | C13 | 118.1° | 119.9° |
| C5 | C12 | H3 | 120.9° | 120.0° |
| O2D | B1 | O1 | 106.1° | 110.3° |
| B1 | O1 | H36 | 109.5° | 114.0° |
| C17 | C22 | C21 | 120.2° | 120.3° |
| C17 | C22 | H35 | 119.9° | 119.9° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | C23 | 121.7° | 120.0° |
| C20 | C19 | H5 | 120.3° | 120.1° |
| C13 | C12 | H3 | 121.0° | 120.1° |
| C12 | C13 | H4 | 120.2° | 120.0° |
| C5N | C6N | H29 | 123.2° | 119.5° |
| C6N | C5N | H30 | 118.7° | 120.3° |
| C22 | C21 | C20 | 119.8° | 120.2° |
| C22 | C21 | H6 | 120.1° | 119.9° |
| C21 | C22 | H35 | 119.9° | 119.9° |
| C21 | C20 | C23 | 117.9° | 120.0° |
| C20 | C21 | H6 | 120.1° | 119.9° |
| C20 | C23 | N7 | 173.7° | 180.0° |
| H1 | C3 | H2 | 109.5° | 110.0° |
| H8 | C5B | H9 | 109.5° | 109.4° |
| H13 | N6A | H14 | 109.5° | 120.0° |
| H21 | C5D | H22 | 109.5° | 109.5° |
| H32 | N7N | H33 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2B | C2B | C3B | O3B | 28.8° | 20.4° |
| O2B | C2B | C3B | C1B | 124.5° | 118.2° |
| O2B | C2B | C3B | H16 | 121.5° | 123.6° |
| O2B | C2B | C3B | C4B | 148.2° | 139.1° |
| O2B | C2B | C1B | H16 | 122.6° | 123.6° |
| O2B | C2B | C1B | N9A | 68.8° | 86.3° |
| O2B | C2B | C1B | O4B | 165.4° | 155.3° |
| O2B | C2B | C1B | H11 | 50.2° | 36.7° |
| O2B | C2B | C3B | H18 | 94.9° | 102.2° |
| O3B | C3B | C2B | C4B | 119.4° | 118.7° |
| O3B | C3B | C2B | H18 | 123.7° | 122.6° |
| O3B | C3B | C4B | H18 | 122.1° | 122.6° |
| O3B | C3B | C2B | C1B | 95.7° | 97.8° |
| O3B | C3B | C4B | C5B | 115.4° | 119.8° |
| O3B | C3B | C4B | O4B | 122.6° | 120.8° |
| O3B | C3B | C4B | H10 | 4.4° | 1.2° |
| O3B | C3B | C2B | H16 | 150.2° | 144.0° |
| O1A | PA | O2A | O5B | 122.9° | 120.0° |
| O1A | PA | O2A | O3 | 124.4° | 120.0° |
| O1A | PA | O5B | O3 | 120.8° | 119.9° |
| O1A | PA | O5B | C5B | 149.5° | 55.0° |
| O1A | PA | O3 | PN | 79.1° | 45.1° |
| O1A | PA | O2A | H7 | 0.0° | 180.0° |
| C2B | C3B | C4B | H18 | 117.0° | 118.7° |
| C3B | C2B | C1B | H16 | 114.4° | 118.1° |
| C2B | C3B | C4B | C5B | 123.7° | 121.5° |
| C2B | C3B | C4B | O4B | 1.6° | 2.1° |
| C3B | C2B | C1B | N9A | 168.3° | 155.5° |
| C3B | C2B | C1B | O4B | 42.4° | 37.1° |
| C2B | C3B | C4B | H10 | 116.6° | 117.5° |
| C3B | C2B | C1B | H11 | 72.8° | 81.6° |
| C3B | C2B | O2B | H17 | 180.0° | 67.2° |
| C2B | C3B | O3B | H19 | 180.0° | 61.5° |
| C4B | C3B | C2B | C1B | 23.7° | 20.9° |
| C3B | C4B | C5B | O5B | 69.3° | 175.7° |
| C3B | C4B | C5B | O4B | 118.9° | 117.8° |
| C3B | C4B | C5B | H10 | 119.9° | 121.2° |
| C3B | C4B | O4B | H10 | 118.0° | 119.6° |
| C3B | C4B | O4B | C1B | 28.8° | 26.6° |
| C3B | C4B | C5B | H8 | 170.2° | 64.3° |
| C3B | C4B | C5B | H9 | 51.1° | 55.7° |
| C4B | C3B | C2B | H16 | 90.3° | 97.3° |
| C4B | C3B | O3B | H19 | 64.1° | 176.3° |
| C2B | C1B | O4B | C4B | 43.5° | 40.1° |
| C2B | C1B | N9A | O4B | 117.7° | 114.0° |
| C2B | C1B | N9A | H11 | 118.6° | 123.1° |
| C2B | C1B | O4B | H11 | 114.1° | 118.7° |
| C2B | C1B | N9A | C4A | 119.8° | 89.5° |
| C2B | C1B | N9A | C8A | 58.5° | 90.2° |
| C1B | C2B | O2B | H17 | 62.7° | 179.9° |
| C1B | C2B | C3B | H18 | 140.5° | 139.6° |
| O2A | PA | O5B | O3 | 109.0° | 120.0° |
| O2A | PA | O5B | C5B | 19.3° | 65.0° |
| O2A | PA | O3 | PN | 151.0° | 75.0° |
| PA | O5B | C5B | C4B | 135.7° | 180.0° |
| O5B | PA | O3 | PN | 39.5° | 165.0° |
| O5B | PA | O2A | H7 | 122.9° | 60.0° |
| PA | O5B | C5B | H8 | 103.9° | 60.0° |
| PA | O5B | C5B | H9 | 15.2° | 60.0° |
| O3 | PA | O5B | C5B | 89.7° | 175.0° |
| PA | O3 | PN | O2N | 45.2° | 40.1° |
| PA | O3 | PN | O1N | 174.0° | 79.9° |
| PA | O3 | PN | O5D | 71.6° | 160.0° |
| O3 | PA | O2A | H7 | 124.4° | 60.0° |
| O5B | C5B | C4B | H8 | 120.5° | 120.0° |
| O5B | C5B | C4B | H9 | 120.5° | 120.1° |
| O5B | C5B | C4B | O4B | 171.8° | 66.5° |
| O5B | C5B | H8 | H9 | 118.5° | 120.0° |
| O5B | C5B | C4B | H10 | 50.5° | 54.6° |
| C5B | C4B | O4B | H10 | 120.9° | 121.0° |
| C5B | C4B | O4B | C1B | 149.9° | 146.0° |
| C4B | C5B | H8 | H9 | 118.5° | 120.0° |
| C5B | C4B | C3B | H18 | 6.7° | 2.8° |
| C4B | O4B | C1B | N9A | 166.1° | 158.6° |
| O4B | C4B | C5B | H8 | 51.3° | 53.5° |
| O4B | C4B | C5B | H9 | 67.8° | 173.5° |
| C4B | O4B | C1B | H11 | 70.6° | 78.6° |
| O4B | C4B | C3B | H18 | 115.4° | 116.6° |
| N9A | C1B | O4B | H11 | 123.3° | 122.8° |
| C1B | N9A | C4A | N3A | 1.4° | 0.7° |
| C1B | N9A | C4A | C8A | 178.5° | 179.8° |
| C1B | N9A | C4A | C5A | 178.9° | 179.9° |
| C1B | N9A | C8A | N7A | 178.9° | 180.0° |
| C1B | N9A | C8A | H12 | 1.1° | 0.0° |
| N9A | C1B | C2B | H16 | 53.8° | 37.4° |
| O4B | C1B | N9A | C4A | 122.5° | 156.4° |
| O4B | C1B | N9A | C8A | 59.3° | 23.8° |
| C1B | O4B | C4B | H10 | 89.1° | 93.0° |
| O4B | C1B | C2B | H16 | 72.0° | 81.1° |
| O3 | PN | O2N | O1N | 119.4° | 120.0° |
| O3 | PN | O2N | O5D | 112.6° | 120.0° |
| O3 | PN | O1N | O5D | 110.2° | 120.0° |
| O3 | PN | O5D | C5D | 132.6° | 175.0° |
| O3 | PN | O1N | H20 | 121.6° | 60.1° |
| O2N | PN | O1N | O5D | 128.2° | 120.0° |
| O2N | PN | O5D | C5D | 16.8° | 55.0° |
| O2N | PN | O1N | H20 | 0.0° | 180.0° |
| N3A | C4A | N9A | C5A | 179.8° | 179.2° |
| N3A | C4A | N9A | C8A | 179.9° | 179.5° |
| C4A | N3A | C2A | N1A | 0.4° | 0.3° |
| N3A | C4A | C5A | N7A | 179.9° | 179.7° |
| N3A | C4A | C5A | C6A | 0.1° | 0.5° |
| C4A | N3A | C2A | H15 | 179.6° | 179.7° |
| C2A | N3A | C4A | N9A | 179.9° | 179.6° |
| C2A | N3A | C4A | C5A | 0.2° | 0.5° |
| N3A | C2A | N1A | H15 | 180.0° | 179.9° |
| N3A | C2A | N1A | C6A | 0.4° | 0.1° |
| C4A | N9A | C8A | N7A | 0.5° | 0.2° |
| N9A | C4A | C5A | N7A | 0.1° | 0.3° |
| N9A | C4A | C5A | C6A | 179.7° | 179.8° |
| C4A | N9A | C1B | H11 | 1.2° | 33.5° |
| C4A | N9A | C8A | H12 | 179.5° | 179.8° |
| C8A | N9A | C4A | C5A | 0.3° | 0.3° |
| N9A | C8A | N7A | H12 | 180.0° | 180.0° |
| N9A | C8A | N7A | C5A | 0.5° | 0.0° |
| C8A | N9A | C1B | H11 | 177.0° | 146.7° |
| C4A | C5A | N7A | C8A | 0.2° | 0.2° |
| C4A | C5A | C6A | N1A | 0.1° | 0.2° |
| C4A | C5A | N7A | C6A | 179.8° | 179.8° |
| C4A | C5A | C6A | N6A | 179.9° | 179.7° |
| C2A | N1A | C6A | C5A | 0.2° | 0.0° |
| C2A | N1A | C6A | N6A | 179.9° | 180.0° |
| C8A | N7A | C5A | C6A | 180.0° | 180.0° |
| O1N | PN | O5D | C5D | 116.8° | 65.0° |
| PN | O5D | C5D | C4D | 123.7° | 180.0° |
| O5D | PN | O1N | H20 | 128.2° | 60.0° |
| PN | O5D | C5D | H21 | 115.7° | 60.0° |
| PN | O5D | C5D | H22 | 3.3° | 60.0° |
| N1A | C6A | C5A | N7A | 179.8° | 180.0° |
| N1A | C6A | C5A | N6A | 179.9° | 180.0° |
| N1A | C6A | N6A | H13 | 0.0° | 180.0° |
| N1A | C6A | N6A | H14 | 120.0° | 0.0° |
| C6A | N1A | C2A | H15 | 179.6° | 180.0° |
| N7A | C5A | C6A | N6A | 0.1° | 0.0° |
| C5A | N7A | C8A | H12 | 179.5° | 180.0° |
| C5A | C6A | N6A | H13 | 179.9° | 0.1° |
| C5A | C6A | N6A | H14 | 59.9° | 180.0° |
| C6A | N6A | H13 | H14 | 120.0° | 179.9° |
| O5D | C5D | C4D | H21 | 120.5° | 120.0° |
| O5D | C5D | C4D | H22 | 120.5° | 120.0° |
| O5D | C5D | C4D | O4D | 78.0° | 66.5° |
| O5D | C5D | C4D | C3D | 40.8° | 175.7° |
| O5D | C5D | H21 | H22 | 118.5° | 120.0° |
| O5D | C5D | C4D | H23 | 160.5° | 54.5° |
| C5D | C4D | O4D | C3D | 120.9° | 119.4° |
| C5D | C4D | O4D | H23 | 121.1° | 121.0° |
| C5D | C4D | C3D | H23 | 119.6° | 121.1° |
| C5D | C4D | O4D | C1D | 125.6° | 145.9° |
| C5D | C4D | C3D | C2D | 99.5° | 121.4° |
| C5D | C4D | C3D | O3D | 141.9° | 119.9° |
| C4D | C5D | H21 | H22 | 118.5° | 120.0° |
| C5D | C4D | C3D | H24 | 18.5° | 2.8° |
| N7N | C7N | O7N | C3N | 179.3° | 180.0° |
| N7N | C7N | C3N | C2N | 18.6° | 180.0° |
| N7N | C7N | C3N | C4N | 162.3° | 0.0° |
| C7N | N7N | H32 | H33 | 180.0° | 180.0° |
| O6 | N2 | C1 | C18 | 178.9° | 180.0° |
| O6 | N2 | C1 | H37 | 1.1° | 0.0° |
| O4D | C4D | C3D | H23 | 118.3° | 119.5° |
| O4D | C4D | C3D | C2D | 22.6° | 2.0° |
| O4D | C4D | C3D | O3D | 96.1° | 120.7° |
| C4D | O4D | C1D | C2D | 29.2° | 40.0° |
| C4D | O4D | C1D | N1N | 150.6° | 158.6° |
| O4D | C4D | C5D | H21 | 161.5° | 53.6° |
| O4D | C4D | C5D | H22 | 42.4° | 173.5° |
| O4D | C4D | C3D | H24 | 140.6° | 116.6° |
| C4D | O4D | C1D | H27 | 85.8° | 78.4° |
| C3D | C4D | O4D | C1D | 4.7° | 26.5° |
| C4D | C3D | C2D | O3D | 117.6° | 118.7° |
| C4D | C3D | C2D | H24 | 117.6° | 118.7° |
| C4D | C3D | O3D | H24 | 122.5° | 122.6° |
| C4D | C3D | C2D | C1D | 39.0° | 20.9° |
| C4D | C3D | C2D | O2D | 162.1° | 139.1° |
| C3D | C4D | C5D | H21 | 79.7° | 64.3° |
| C3D | C4D | C5D | H22 | 161.3° | 55.7° |
| C4D | C3D | O3D | H25 | 180.0° | 61.5° |
| C4D | C3D | C2D | H26 | 74.9° | 97.3° |
| O7N | C7N | C3N | C2N | 160.7° | 0.0° |
| O7N | C7N | C3N | C4N | 18.5° | 180.0° |
| O7N | C7N | N7N | H32 | 0.0° | 0.1° |
| O7N | C7N | N7N | H33 | 180.0° | 180.0° |
| C7N | C3N | C2N | C4N | 179.1° | 180.0° |
| C7N | C3N | C2N | N1N | 179.8° | 180.0° |
| C7N | C3N | C4N | C5N | 179.5° | 179.7° |
| C7N | C3N | C2N | H28 | 0.2° | 0.1° |
| C7N | C3N | C4N | H31 | 0.5° | 0.0° |
| C3N | C7N | N7N | H32 | 179.3° | 180.0° |
| C3N | C7N | N7N | H33 | 0.8° | 0.0° |
| N2 | C1 | C18 | H37 | 180.0° | 180.0° |
| N2 | C1 | C18 | C17 | 174.0° | 0.0° |
| N2 | C1 | C18 | C19 | 3.8° | 180.0° |
| C1 | N2 | O6 | H38 | 180.0° | 180.0° |
| O2 | C3 | C4 | H1 | 118.7° | 119.3° |
| O2 | C3 | C4 | H2 | 118.6° | 119.3° |
| O2 | C3 | C4 | C15 | 176.6° | 162.4° |
| O2 | C3 | C4 | C5 | 3.1° | 17.6° |
| C3 | O2 | B1 | C5 | 5.7° | 29.1° |
| C3 | O2 | B1 | O2D | 120.8° | 90.0° |
| C3 | O2 | B1 | O1 | 120.1° | 148.1° |
| O2 | C3 | H1 | H2 | 123.9° | 121.5° |
| C3 | C4 | C15 | C5 | 179.7° | 180.0° |
| C3 | C4 | C15 | C14 | 179.3° | 180.0° |
| C4 | C3 | O2 | B1 | 5.6° | 29.6° |
| C3 | C4 | C5 | B1 | 0.1° | 0.1° |
| C3 | C4 | C5 | C12 | 179.8° | 179.9° |
| C4 | C3 | H1 | H2 | 123.9° | 121.4° |
| C3 | C4 | C15 | H34 | 0.6° | 0.1° |
| O4D | C1D | C2D | C3D | 43.4° | 37.0° |
| O4D | C1D | N1N | C2N | 60.0° | 141.1° |
| O4D | C1D | C2D | N1N | 125.3° | 118.6° |
| O4D | C1D | C2D | H27 | 116.0° | 118.5° |
| O4D | C1D | C2D | O2D | 165.9° | 155.2° |
| O4D | C1D | N1N | H27 | 123.8° | 122.9° |
| O4D | C1D | N1N | C6N | 121.5° | 38.5° |
| C1D | O4D | C4D | H23 | 113.2° | 93.1° |
| O4D | C1D | C2D | H26 | 71.1° | 81.2° |
| C1 | C18 | C17 | O4 | 1.5° | 0.4° |
| C1 | C18 | C17 | C19 | 177.9° | 179.9° |
| C1 | C18 | C17 | C22 | 179.0° | 180.0° |
| C1 | C18 | C19 | C20 | 178.7° | 180.0° |
| C1 | C18 | C19 | H5 | 1.4° | 0.0° |
| C2D | C3D | O3D | H24 | 124.5° | 122.6° |
| C3D | C2D | C1D | O2D | 122.5° | 118.2° |
| C3D | C2D | C1D | H26 | 114.5° | 118.2° |
| C3D | C2D | O2D | H26 | 122.5° | 123.7° |
| C3D | C2D | C1D | N1N | 168.7° | 155.6° |
| C3D | C2D | O2D | B1 | 112.9° | 91.5° |
| C2D | C3D | C4D | H23 | 140.9° | 117.5° |
| C2D | C3D | O3D | H25 | 67.0° | 176.3° |
| C3D | C2D | C1D | H27 | 72.6° | 81.5° |
| O3D | C3D | C2D | C1D | 78.5° | 97.8° |
| O3D | C3D | C2D | O2D | 44.6° | 20.4° |
| O3D | C3D | C4D | H23 | 22.2° | 1.2° |
| O3D | C3D | C2D | H26 | 167.6° | 144.0° |
| C3N | C2N | N1N | H28 | 180.0° | 179.9° |
| C3N | C2N | N1N | C1D | 179.5° | 180.0° |
| C3N | C2N | N1N | C6N | 1.1° | 0.3° |
| C2N | C3N | C4N | C5N | 0.3° | 0.2° |
| C2N | C3N | C4N | H31 | 179.7° | 179.9° |
| N1N | C2N | C3N | C4N | 1.1° | 0.1° |
| C2N | N1N | C1D | C2D | 57.9° | 104.8° |
| C2N | N1N | C1D | C6N | 178.5° | 179.7° |
| C2N | N1N | C6N | C5N | 0.4° | 0.3° |
| C2N | N1N | C1D | H27 | 176.1° | 18.2° |
| C2N | N1N | C6N | H29 | 179.6° | 179.7° |
| C4 | C15 | C14 | H34 | 180.0° | 179.9° |
| C4 | C15 | C14 | O4 | 179.0° | 179.9° |
| C4 | C15 | C14 | C13 | 0.6° | 0.1° |
| C15 | C4 | C5 | B1 | 179.9° | 179.9° |
| C15 | C4 | C5 | C12 | 0.1° | 0.1° |
| C15 | C4 | C3 | H1 | 64.8° | 43.1° |
| C15 | C4 | C3 | H2 | 57.9° | 78.3° |
| C14 | C15 | C4 | C5 | 0.3° | 0.0° |
| C15 | C14 | O4 | C13 | 178.4° | 180.0° |
| C15 | C14 | O4 | C17 | 116.5° | 67.7° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | H4 | 179.5° | 179.9° |
| C3N | C4N | C5N | H31 | 180.0° | 179.7° |
| C3N | C4N | C5N | C6N | 0.4° | 0.3° |
| C4N | C3N | C2N | H28 | 178.9° | 180.0° |
| C3N | C4N | C5N | H30 | 179.6° | 179.7° |
| O2 | B1 | C5 | C4 | 3.4° | 18.2° |
| O2 | B1 | O2D | C2D | 40.6° | 63.5° |
| O2 | B1 | C5 | O2D | 126.0° | 119.1° |
| O2 | B1 | C5 | O1 | 114.6° | 119.1° |
| O2 | B1 | C5 | C12 | 176.5° | 161.8° |
| O2 | B1 | O2D | O1 | 120.6° | 121.8° |
| B1 | O2 | C3 | H1 | 113.0° | 148.9° |
| B1 | O2 | C3 | H2 | 124.2° | 89.6° |
| O2 | B1 | O1 | H36 | 180.0° | 63.6° |
| C4 | C5 | B1 | C12 | 179.9° | 180.0° |
| C4 | C5 | B1 | O2D | 122.6° | 100.9° |
| C4 | C5 | B1 | O1 | 118.1° | 137.2° |
| C4 | C5 | C12 | C13 | 0.2° | 0.1° |
| C5 | C4 | C3 | H1 | 115.5° | 136.9° |
| C5 | C4 | C3 | H2 | 121.8° | 101.7° |
| C4 | C5 | C12 | H3 | 179.8° | 180.0° |
| C5 | C4 | C15 | H34 | 179.7° | 179.9° |
| C1D | C2D | O2D | H26 | 121.9° | 123.7° |
| C2D | C1D | N1N | H27 | 118.2° | 123.0° |
| C2D | C1D | N1N | C6N | 120.5° | 75.6° |
| C1D | C2D | O2D | B1 | 131.5° | 155.8° |
| C1D | C2D | C3D | H24 | 156.6° | 139.5° |
| O2D | C2D | C1D | N1N | 68.8° | 86.3° |
| C2D | O2D | B1 | C5 | 78.2° | 180.0° |
| C2D | O2D | B1 | O1 | 161.2° | 58.3° |
| O2D | C2D | C3D | H24 | 80.3° | 102.3° |
| O2D | C2D | C1D | H27 | 49.9° | 36.7° |
| C1D | N1N | C6N | C5N | 178.9° | 180.0° |
| N1N | C1D | C2D | H26 | 54.2° | 37.3° |
| C1D | N1N | C2N | H28 | 0.5° | 0.1° |
| C1D | N1N | C6N | H29 | 1.1° | 0.0° |
| C14 | O4 | C17 | C18 | 179.9° | 173.5° |
| C14 | O4 | C17 | C22 | 0.4° | 6.2° |
| O4 | C14 | C13 | C12 | 178.9° | 180.0° |
| O4 | C14 | C13 | H4 | 1.1° | 0.1° |
| O4 | C14 | C15 | H34 | 1.0° | 0.0° |
| O4 | C17 | C18 | C22 | 179.5° | 179.7° |
| O4 | C17 | C18 | C19 | 179.4° | 179.7° |
| C17 | O4 | C14 | C13 | 65.1° | 112.4° |
| O4 | C17 | C22 | C21 | 180.0° | 179.8° |
| O4 | C17 | C22 | H35 | 0.1° | 0.4° |
| N1N | C6N | C5N | C4N | 0.3° | 0.0° |
| N1N | C6N | C5N | H29 | 180.0° | 180.0° |
| C6N | N1N | C1D | H27 | 2.3° | 161.5° |
| C6N | N1N | C2N | H28 | 178.9° | 179.8° |
| N1N | C6N | C5N | H30 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C18 | C17 | C22 | C21 | 0.6° | 0.1° |
| C17 | C18 | C19 | H5 | 179.1° | 179.9° |
| C18 | C17 | C22 | H35 | 179.4° | 180.0° |
| C17 | C18 | C1 | H37 | 6.0° | 180.0° |
| C19 | C18 | C17 | C22 | 1.2° | 0.0° |
| C18 | C19 | C20 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | C23 | 179.5° | 180.0° |
| C19 | C18 | C1 | H37 | 176.2° | 0.0° |
| C14 | C13 | C12 | C5 | 0.1° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | H3 | 179.9° | 179.9° |
| C13 | C14 | C15 | H34 | 179.4° | 180.0° |
| C4N | C5N | C6N | H30 | 180.0° | 180.0° |
| C4N | C5N | C6N | H29 | 179.7° | 180.0° |
| C5 | B1 | O2D | O1 | 120.7° | 121.7° |
| B1 | C5 | C12 | C13 | 179.7° | 179.9° |
| B1 | C5 | C12 | H3 | 0.3° | 0.0° |
| C5 | B1 | O1 | H36 | 70.1° | 180.0° |
| C12 | C5 | B1 | O2D | 57.5° | 79.1° |
| C12 | C5 | B1 | O1 | 61.8° | 42.7° |
| C5 | C12 | C13 | H3 | 180.0° | 179.9° |
| C5 | C12 | C13 | H4 | 179.9° | 180.0° |
| B1 | O2D | C2D | H26 | 9.5° | 32.2° |
| O2D | B1 | O1 | H36 | 55.3° | 58.2° |
| C17 | C22 | C21 | H35 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.3° | 0.1° |
| C17 | C22 | C21 | H6 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.1° |
| C19 | C20 | C21 | C23 | 179.6° | 179.9° |
| C19 | C20 | C23 | N7 | 61.0° | 172.8° |
| C19 | C20 | C21 | H6 | 179.5° | 180.0° |
| C6N | C5N | C4N | H31 | 179.6° | 180.0° |
| C22 | C21 | C20 | H6 | 180.0° | 179.9° |
| C22 | C21 | C20 | C23 | 179.9° | 180.0° |
| C21 | C20 | C23 | N7 | 118.6° | 7.3° |
| C21 | C20 | C19 | H5 | 179.9° | 179.9° |
| C20 | C21 | C22 | H35 | 179.8° | 180.0° |
| C23 | C20 | C19 | H5 | 0.5° | 0.0° |
| C23 | C20 | C21 | H6 | 0.1° | 0.1° |
| H3 | C12 | C13 | H4 | 0.1° | 0.1° |
| H6 | C21 | C22 | H35 | 0.2° | 0.1° |
| H8 | C5B | C4B | H10 | 70.0° | 174.6° |
| H9 | C5B | C4B | H10 | 171.0° | 65.5° |
| H10 | C4B | C3B | H18 | 126.4° | 123.8° |
| H11 | C1B | C2B | H16 | 172.8° | 160.3° |
| H16 | C2B | O2B | H17 | 59.1° | 56.4° |
| H16 | C2B | C3B | H18 | 26.5° | 21.4° |
| H18 | C3B | O3B | H19 | 57.0° | 61.2° |
| H21 | C5D | C4D | H23 | 40.0° | 174.6° |
| H22 | C5D | C4D | H23 | 79.1° | 65.4° |
| H23 | C4D | C3D | H24 | 101.1° | 123.9° |
| H24 | C3D | O3D | H25 | 57.5° | 61.1° |
| H24 | C3D | C2D | H26 | 42.7° | 21.3° |
| H26 | C2D | C1D | H27 | 172.9° | 160.3° |
| H29 | C6N | C5N | H30 | 0.3° | 0.0° |
| H30 | C5N | C4N | H31 | 0.4° | 0.0° |
