I0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | N7 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C10 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | O1 | doub | 1.22Å | 1.25Å | |
| C10 | N6 | sing | 1.35Å | 1.35Å | |
| O2 | C28 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N6 | C9 | sing | 1.46Å | 1.46Å | |
| O3 | C29 | sing | 1.43Å | 1.42Å | |
| N2 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.48Å | |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C28 | C29 | sing | 1.55Å | 1.53Å | |
| C28 | C6 | sing | 1.54Å | 1.53Å | |
| C5 | C29 | sing | 1.55Å | 1.53Å | |
| C5 | O | sing | 1.44Å | 1.40Å | |
| C5 | N4 | sing | 1.46Å | 1.45Å | |
| C6 | O | sing | 1.44Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C2 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| N1 | C | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C7 | sing | 1.47Å | 1.45Å | |
| N5 | C18 | sing | 1.47Å | 1.47Å | |
| C | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C | N | sing | 1.38Å | 1.35Å | |
| C3 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.47Å | |
| BR | C24 | sing | 1.89Å | 1.89Å | |
| C23 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| N9 | C21 | sing | 1.38Å | 1.28Å | |
| N9 | C22 | sing | 1.40Å | 1.39Å | |
| N8 | C21 | sing | 1.37Å | 1.28Å | |
| N8 | C20 | sing | 1.46Å | 1.44Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | N10 | doub | 1.30Å | 1.36Å | |
| C22 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| N9 | H16 | sing | 0.97Å | 1.00Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N8 | H18 | sing | 0.97Å | 1.00Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å | |
| O2 | H27 | sing | 0.97Å | 0.95Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| N | H29 | sing | 0.97Å | 1.00Å | |
| N | H30 | sing | 0.97Å | 1.00Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| N7 | H32 | sing | 0.97Å | 1.00Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C15 | H37 | sing | 1.08Å | 1.08Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å | |
| C13 | H39 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N7 | 115.1° | 109.5° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | C17 | 120.4° | 120.0° |
| C12 | C11 | H33 | 108.0° | 109.4° |
| C12 | C11 | H34 | 108.1° | 109.5° |
| C11 | N7 | C10 | 121.7° | 120.0° |
| C11 | N7 | H32 | 119.1° | 120.0° |
| N7 | C11 | H33 | 108.0° | 109.4° |
| N7 | C11 | H34 | 108.0° | 109.5° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | C17 | 118.8° | 120.0° |
| C12 | C13 | H39 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C13 | C14 | H38 | 119.9° | 120.0° |
| C14 | C13 | H39 | 119.7° | 120.0° |
| C12 | C17 | C16 | 120.5° | 120.0° |
| C12 | C17 | H35 | 119.8° | 120.0° |
| N7 | C10 | O1 | 123.7° | 120.0° |
| N7 | C10 | N6 | 114.6° | 120.0° |
| C10 | N7 | H32 | 119.1° | 120.0° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C14 | C15 | H37 | 120.3° | 119.9° |
| C15 | C14 | H38 | 119.9° | 120.1° |
| O1 | C10 | N6 | 121.7° | 120.0° |
| C10 | N6 | C9 | 118.4° | 120.0° |
| C10 | N6 | H31 | 120.8° | 119.9° |
| O2 | C28 | C29 | 114.0° | 110.5° |
| O2 | C28 | C6 | 107.5° | 110.5° |
| O2 | C28 | H26 | 111.6° | 110.5° |
| C28 | O2 | H27 | 109.5° | 114.0° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C17 | H35 | 119.8° | 120.0° |
| C17 | C16 | H36 | 119.8° | 119.9° |
| C15 | C16 | H36 | 119.8° | 120.0° |
| C16 | C15 | H37 | 120.3° | 120.0° |
| N6 | C9 | C8 | 111.9° | 109.5° |
| N6 | C9 | H5 | 108.8° | 109.5° |
| N6 | C9 | H6 | 108.9° | 109.5° |
| C9 | N6 | H31 | 120.8° | 120.1° |
| O3 | C29 | C28 | 113.0° | 110.9° |
| O3 | C29 | C5 | 107.9° | 110.9° |
| C29 | O3 | H11 | 109.5° | 114.0° |
| O3 | C29 | H28 | 112.7° | 110.8° |
| C1 | N2 | C2 | 111.4° | 120.7° |
| N2 | C1 | N1 | 128.7° | 122.5° |
| N2 | C1 | H7 | 115.7° | 118.7° |
| N2 | C2 | N4 | 127.9° | 134.9° |
| N2 | C2 | C3 | 126.3° | 119.1° |
| C9 | C8 | N5 | 111.4° | 109.5° |
| C9 | C8 | H3 | 109.0° | 109.5° |
| C9 | C8 | H4 | 109.0° | 109.5° |
| C8 | C9 | H5 | 108.9° | 109.5° |
| C8 | C9 | H6 | 108.8° | 109.4° |
| C1 | N1 | C | 119.0° | 121.2° |
| N1 | C1 | H7 | 115.7° | 118.8° |
| C29 | C28 | C6 | 103.7° | 104.2° |
| C28 | C29 | C5 | 100.6° | 102.1° |
| C29 | C28 | H26 | 109.9° | 110.5° |
| C28 | C29 | H28 | 111.0° | 110.9° |
| C28 | C6 | O | 106.1° | 107.3° |
| C28 | C6 | C7 | 115.7° | 109.9° |
| C28 | C6 | H9 | 108.7° | 110.0° |
| C6 | C28 | H26 | 109.9° | 110.5° |
| C29 | C5 | O | 104.4° | 103.5° |
| C29 | C5 | N4 | 117.5° | 110.6° |
| C29 | C5 | H8 | 108.6° | 110.6° |
| C5 | C29 | H28 | 111.0° | 111.0° |
| O | C5 | N4 | 105.9° | 110.6° |
| C5 | O | C6 | 109.9° | 107.0° |
| O | C5 | H8 | 110.5° | 110.6° |
| C5 | N4 | C2 | 127.1° | 126.3° |
| C5 | N4 | C4 | 126.0° | 126.3° |
| N4 | C5 | H8 | 109.8° | 110.7° |
| O | C6 | C7 | 107.1° | 109.9° |
| O | C6 | H9 | 110.1° | 109.9° |
| C6 | C7 | N5 | 111.4° | 109.4° |
| C6 | C7 | H1 | 109.0° | 109.4° |
| C6 | C7 | H2 | 109.0° | 109.4° |
| C7 | C6 | H9 | 109.0° | 109.9° |
| N4 | C2 | C3 | 105.7° | 106.0° |
| C2 | N4 | C4 | 105.6° | 107.4° |
| C2 | C3 | C | 116.9° | 118.1° |
| C2 | C3 | N3 | 110.7° | 107.1° |
| N1 | C | C3 | 117.7° | 118.5° |
| N1 | C | N | 118.0° | 120.8° |
| N4 | C4 | N3 | 114.1° | 110.0° |
| N4 | C4 | H10 | 122.9° | 125.0° |
| C8 | N5 | C7 | 110.7° | 111.1° |
| C8 | N5 | C18 | 112.6° | 111.0° |
| N5 | C8 | H3 | 109.0° | 109.4° |
| N5 | C8 | H4 | 109.0° | 109.5° |
| C7 | N5 | C18 | 112.1° | 111.0° |
| N5 | C7 | H1 | 109.0° | 109.5° |
| N5 | C7 | H2 | 109.0° | 109.5° |
| N5 | C18 | C19 | 114.1° | 109.5° |
| N5 | C18 | H23 | 108.3° | 109.5° |
| N5 | C18 | H24 | 108.3° | 109.5° |
| C3 | C | N | 124.3° | 120.7° |
| C | C3 | N3 | 132.3° | 134.7° |
| C | N | H29 | 109.5° | 119.9° |
| C | N | H30 | 109.5° | 120.0° |
| C3 | N3 | C4 | 103.8° | 109.5° |
| N3 | C4 | H10 | 122.9° | 125.0° |
| C18 | C19 | C20 | 115.4° | 109.5° |
| C18 | C19 | H21 | 108.0° | 109.4° |
| C18 | C19 | H22 | 108.0° | 109.5° |
| C19 | C18 | H23 | 108.3° | 109.4° |
| C19 | C18 | H24 | 108.3° | 109.5° |
| C19 | C20 | N8 | 106.5° | 109.5° |
| C19 | C20 | H19 | 110.2° | 109.4° |
| C19 | C20 | H20 | 110.2° | 109.5° |
| C20 | C19 | H21 | 107.9° | 109.4° |
| C20 | C19 | H22 | 108.0° | 109.5° |
| BR | C24 | C23 | 116.4° | 120.0° |
| BR | C24 | C25 | 120.5° | 120.0° |
| C24 | C23 | C22 | 118.4° | 119.9° |
| C23 | C24 | C25 | 122.4° | 120.1° |
| C24 | C23 | H12 | 120.8° | 120.1° |
| C23 | C22 | N9 | 107.0° | 120.1° |
| C23 | C22 | C27 | 121.1° | 119.8° |
| C22 | C23 | H12 | 120.8° | 120.0° |
| C21 | N9 | C22 | 111.0° | 120.0° |
| N9 | C21 | N8 | 115.8° | 120.0° |
| N9 | C21 | N10 | 114.3° | 120.0° |
| C21 | N9 | H16 | 124.5° | 120.0° |
| N9 | C22 | C27 | 131.5° | 120.1° |
| C22 | N9 | H16 | 124.5° | 120.0° |
| C21 | N8 | C20 | 126.3° | 120.0° |
| N8 | C21 | N10 | 129.4° | 120.0° |
| C21 | N8 | H18 | 116.9° | 120.0° |
| C20 | N8 | H18 | 116.9° | 120.0° |
| N8 | C20 | H19 | 110.2° | 109.5° |
| N8 | C20 | H20 | 110.2° | 109.5° |
| C24 | C25 | C26 | 118.8° | 120.1° |
| C24 | C25 | H13 | 120.6° | 119.9° |
| C21 | N10 | H17 | 112.0° | 120.0° |
| C22 | C27 | C26 | 119.5° | 120.0° |
| C22 | C27 | H15 | 120.2° | 120.0° |
| C25 | C26 | C27 | 119.6° | 120.1° |
| C26 | C25 | H13 | 120.6° | 119.9° |
| C25 | C26 | H14 | 120.2° | 120.0° |
| C27 | C26 | H14 | 120.2° | 120.0° |
| C26 | C27 | H15 | 120.2° | 120.0° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.4° |
| H29 | N | H30 | 109.5° | 120.1° |
| H33 | C11 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N7 | H33 | 120.8° | 120.0° |
| C12 | C11 | N7 | H34 | 120.8° | 120.0° |
| C11 | C12 | C13 | C17 | 177.4° | 179.8° |
| C11 | C12 | C13 | C14 | 175.5° | 179.7° |
| C12 | C11 | N7 | C10 | 88.8° | 180.0° |
| C11 | C12 | C17 | C16 | 176.9° | 180.0° |
| C12 | C11 | N7 | H32 | 91.2° | 0.1° |
| C12 | C11 | H33 | H34 | 117.4° | 120.0° |
| C11 | C12 | C17 | H35 | 3.1° | 0.1° |
| C11 | C12 | C13 | H39 | 4.4° | 0.0° |
| N7 | C11 | C12 | C13 | 164.6° | 90.3° |
| N7 | C11 | C12 | C17 | 18.1° | 89.9° |
| C11 | N7 | C10 | H32 | 180.0° | 179.9° |
| C11 | N7 | C10 | O1 | 4.7° | 0.0° |
| C11 | N7 | C10 | N6 | 176.6° | 180.0° |
| N7 | C11 | H33 | H34 | 117.4° | 120.0° |
| C12 | C13 | C14 | H39 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 2.7° | 0.5° |
| C13 | C12 | C17 | C16 | 0.4° | 0.2° |
| C13 | C12 | C11 | H33 | 43.7° | 149.7° |
| C13 | C12 | C11 | H34 | 74.6° | 29.7° |
| C13 | C12 | C17 | H35 | 179.6° | 179.7° |
| C12 | C13 | C14 | H38 | 177.2° | 179.7° |
| C14 | C13 | C12 | C17 | 1.8° | 0.5° |
| C13 | C14 | C15 | H38 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 2.2° | 0.3° |
| C13 | C14 | C15 | H37 | 177.8° | 179.7° |
| C12 | C17 | C16 | H35 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C12 | C11 | H33 | 139.0° | 30.1° |
| C17 | C12 | C11 | H34 | 102.7° | 150.1° |
| C12 | C17 | C16 | H36 | 180.0° | 180.0° |
| C17 | C12 | C13 | H39 | 178.2° | 179.8° |
| N7 | C10 | O1 | N6 | 178.6° | 180.0° |
| N7 | C10 | N6 | C9 | 177.9° | 180.0° |
| N7 | C10 | N6 | H31 | 2.0° | 0.0° |
| C10 | N7 | C11 | H33 | 32.1° | 60.0° |
| C10 | N7 | C11 | H34 | 150.4° | 60.0° |
| C14 | C15 | C16 | C17 | 0.9° | 0.0° |
| C14 | C15 | C16 | H37 | 180.0° | 180.0° |
| C14 | C15 | C16 | H36 | 179.2° | 180.0° |
| C15 | C14 | C13 | H39 | 177.3° | 179.7° |
| O1 | C10 | N6 | C9 | 3.3° | 0.0° |
| O1 | C10 | N6 | H31 | 176.7° | 180.0° |
| O1 | C10 | N7 | H32 | 175.3° | 180.0° |
| C10 | N6 | C9 | H31 | 180.0° | 179.9° |
| C10 | N6 | C9 | C8 | 122.0° | 180.0° |
| C10 | N6 | C9 | H5 | 1.6° | 60.0° |
| C10 | N6 | C9 | H6 | 117.6° | 60.0° |
| N6 | C10 | N7 | H32 | 3.4° | 0.1° |
| O2 | C28 | C29 | O3 | 29.6° | 20.4° |
| O2 | C28 | C29 | C6 | 116.5° | 118.7° |
| O2 | C28 | C29 | H26 | 126.1° | 122.7° |
| O2 | C28 | C6 | H26 | 121.6° | 122.6° |
| O2 | C28 | C29 | C5 | 85.2° | 97.8° |
| O2 | C28 | C6 | O | 107.2° | 120.7° |
| O2 | C28 | C6 | C7 | 134.3° | 119.8° |
| O2 | C28 | C6 | H9 | 11.2° | 1.2° |
| O2 | C28 | C29 | H28 | 157.2° | 144.0° |
| C17 | C16 | C15 | H36 | 180.0° | 180.0° |
| C17 | C16 | C15 | H37 | 179.2° | 180.0° |
| C15 | C16 | C17 | H35 | 180.0° | 180.0° |
| C16 | C15 | C14 | H38 | 177.8° | 179.9° |
| N6 | C9 | C8 | H5 | 120.4° | 120.0° |
| N6 | C9 | C8 | H6 | 120.4° | 120.0° |
| N6 | C9 | C8 | N5 | 166.5° | 174.7° |
| N6 | C9 | C8 | H3 | 46.2° | 65.3° |
| N6 | C9 | C8 | H4 | 73.2° | 54.6° |
| N6 | C9 | H5 | H6 | 118.9° | 120.0° |
| O3 | C29 | C28 | C5 | 114.8° | 118.2° |
| O3 | C29 | C28 | H28 | 127.7° | 123.5° |
| O3 | C29 | C28 | C6 | 146.0° | 139.1° |
| O3 | C29 | C5 | H28 | 123.9° | 123.6° |
| O3 | C29 | C5 | O | 157.7° | 155.3° |
| O3 | C29 | C5 | N4 | 85.5° | 86.3° |
| O3 | C29 | C5 | H8 | 39.8° | 36.8° |
| O3 | C29 | C28 | H26 | 96.5° | 102.3° |
| N2 | C1 | N1 | H7 | 180.0° | 180.0° |
| C1 | N2 | C2 | N4 | 178.9° | 180.0° |
| C1 | N2 | C2 | C3 | 2.2° | 0.1° |
| N2 | C1 | N1 | C | 0.4° | 0.0° |
| C2 | N2 | C1 | N1 | 1.6° | 0.0° |
| N2 | C2 | N4 | C5 | 15.9° | 0.0° |
| N2 | C2 | N4 | C3 | 179.1° | 179.9° |
| N2 | C2 | N4 | C4 | 176.7° | 179.9° |
| N2 | C2 | C3 | C | 1.7° | 0.1° |
| N2 | C2 | C3 | N3 | 176.9° | 179.9° |
| C2 | N2 | C1 | H7 | 178.4° | 179.9° |
| C9 | C8 | N5 | H3 | 120.3° | 120.0° |
| C9 | C8 | N5 | H4 | 120.3° | 120.0° |
| C9 | C8 | N5 | C7 | 103.3° | 71.2° |
| C9 | C8 | N5 | C18 | 130.4° | 164.8° |
| C9 | C8 | H3 | H4 | 119.1° | 120.0° |
| C8 | C9 | H5 | H6 | 118.9° | 120.0° |
| C8 | C9 | N6 | H31 | 58.0° | 0.0° |
| C1 | N1 | C | C3 | 0.4° | 0.0° |
| C1 | N1 | C | N | 179.4° | 180.0° |
| C29 | C28 | C6 | H26 | 117.4° | 118.7° |
| C28 | C29 | C5 | H28 | 117.6° | 118.2° |
| C28 | C29 | C5 | O | 39.1° | 37.0° |
| C28 | C29 | C5 | N4 | 156.0° | 155.5° |
| C29 | C28 | C6 | O | 13.8° | 2.0° |
| C29 | C28 | C6 | C7 | 104.7° | 121.5° |
| C28 | C29 | C5 | H8 | 78.7° | 81.4° |
| C29 | C28 | C6 | H9 | 132.2° | 117.5° |
| C28 | C29 | O3 | H11 | 180.0° | 67.3° |
| C29 | C28 | O2 | H27 | 180.0° | 61.5° |
| C6 | C28 | C29 | C5 | 31.3° | 20.9° |
| C28 | C6 | O | C5 | 11.6° | 26.5° |
| C28 | C6 | O | C7 | 124.1° | 119.4° |
| C28 | C6 | O | H9 | 117.5° | 119.6° |
| C28 | C6 | C7 | H9 | 122.9° | 121.1° |
| C28 | C6 | C7 | N5 | 65.6° | 175.2° |
| C28 | C6 | C7 | H1 | 54.7° | 55.2° |
| C28 | C6 | C7 | H2 | 174.1° | 64.8° |
| C6 | C28 | O2 | H27 | 65.7° | 176.2° |
| C6 | C28 | C29 | H28 | 86.3° | 97.4° |
| C29 | C5 | O | N4 | 124.7° | 118.5° |
| C29 | C5 | O | H8 | 116.6° | 118.5° |
| C29 | C5 | N4 | H8 | 124.7° | 123.0° |
| C29 | C5 | O | C6 | 32.4° | 40.1° |
| C29 | C5 | N4 | C2 | 157.8° | 85.0° |
| C29 | C5 | N4 | C4 | 37.2° | 95.0° |
| C5 | C29 | O3 | H11 | 69.7° | 180.0° |
| C5 | C29 | C28 | H26 | 148.7° | 139.5° |
| O | C5 | N4 | H8 | 119.2° | 123.0° |
| C5 | O | C6 | C7 | 135.8° | 145.9° |
| O | C5 | N4 | C2 | 86.1° | 160.9° |
| O | C5 | N4 | C4 | 78.8° | 19.0° |
| C5 | O | C6 | H9 | 105.8° | 93.1° |
| O | C5 | C29 | H28 | 78.4° | 81.2° |
| N4 | C5 | O | C6 | 157.1° | 158.5° |
| C5 | N4 | C2 | C4 | 167.4° | 180.0° |
| C5 | N4 | C2 | C3 | 165.0° | 180.0° |
| C5 | N4 | C4 | N3 | 165.6° | 180.0° |
| C5 | N4 | C4 | H10 | 14.4° | 0.1° |
| N4 | C5 | C29 | H28 | 38.4° | 37.3° |
| O | C6 | C7 | H9 | 119.1° | 121.1° |
| O | C6 | C7 | N5 | 176.4° | 67.0° |
| O | C6 | C7 | H1 | 63.3° | 173.0° |
| O | C6 | C7 | H2 | 56.1° | 53.0° |
| C6 | O | C5 | H8 | 84.1° | 78.4° |
| O | C6 | C28 | H26 | 131.3° | 116.7° |
| C6 | C7 | N5 | C8 | 75.7° | 53.8° |
| C6 | C7 | N5 | H1 | 120.3° | 119.9° |
| C6 | C7 | N5 | H2 | 120.3° | 120.0° |
| C6 | C7 | N5 | C18 | 157.7° | 70.1° |
| C6 | C7 | H1 | H2 | 119.1° | 120.0° |
| C7 | C6 | C28 | H26 | 12.7° | 2.8° |
| N4 | C2 | C3 | C | 179.3° | 180.0° |
| N4 | C2 | C3 | N3 | 2.2° | 0.0° |
| C2 | N4 | C4 | N3 | 2.0° | 0.0° |
| C2 | N4 | C5 | H8 | 33.1° | 38.0° |
| C2 | N4 | C4 | H10 | 178.0° | 180.0° |
| C2 | C3 | C | N1 | 0.2° | 0.1° |
| C3 | C2 | N4 | C4 | 2.4° | 0.0° |
| C2 | C3 | C | N3 | 178.2° | 179.9° |
| C2 | C3 | C | N | 178.8° | 180.0° |
| C2 | C3 | N3 | C4 | 1.0° | 0.0° |
| N1 | C | C3 | N | 178.9° | 180.0° |
| N1 | C | C3 | N3 | 178.0° | 180.0° |
| C | N1 | C1 | H7 | 179.6° | 180.0° |
| N1 | C | N | H29 | 0.0° | 0.0° |
| N1 | C | N | H30 | 120.0° | 180.0° |
| N4 | C4 | N3 | C3 | 0.6° | 0.0° |
| N4 | C4 | N3 | H10 | 180.0° | 179.9° |
| C4 | N4 | C5 | H8 | 161.9° | 142.0° |
| C8 | N5 | C7 | C18 | 126.6° | 123.9° |
| C8 | N5 | C18 | C19 | 78.2° | 176.2° |
| C8 | N5 | C7 | H1 | 164.0° | 66.1° |
| C8 | N5 | C7 | H2 | 44.6° | 173.8° |
| N5 | C8 | H3 | H4 | 119.1° | 120.0° |
| N5 | C8 | C9 | H5 | 73.2° | 65.3° |
| N5 | C8 | C9 | H6 | 46.1° | 54.7° |
| C8 | N5 | C18 | H23 | 42.5° | 56.2° |
| C8 | N5 | C18 | H24 | 161.1° | 63.8° |
| C7 | N5 | C18 | C19 | 47.3° | 59.8° |
| N5 | C7 | H1 | H2 | 119.1° | 120.1° |
| C7 | N5 | C8 | H3 | 17.0° | 48.8° |
| C7 | N5 | C8 | H4 | 136.4° | 168.8° |
| N5 | C7 | C6 | H9 | 57.3° | 54.0° |
| C7 | N5 | C18 | H23 | 168.0° | 179.8° |
| C7 | N5 | C18 | H24 | 73.3° | 60.2° |
| N5 | C18 | C19 | H23 | 120.7° | 120.0° |
| N5 | C18 | C19 | H24 | 120.7° | 120.1° |
| N5 | C18 | C19 | C20 | 171.7° | 180.0° |
| C18 | N5 | C7 | H1 | 37.4° | 169.9° |
| C18 | N5 | C7 | H2 | 82.0° | 49.9° |
| C18 | N5 | C8 | H3 | 109.3° | 75.2° |
| C18 | N5 | C8 | H4 | 10.1° | 44.8° |
| N5 | C18 | C19 | H21 | 67.4° | 60.0° |
| N5 | C18 | C19 | H22 | 50.9° | 59.9° |
| N5 | C18 | H23 | H24 | 117.9° | 120.0° |
| C | C3 | N3 | C4 | 179.3° | 180.0° |
| C3 | C | N | H29 | 179.0° | 180.0° |
| C3 | C | N | H30 | 58.9° | 0.0° |
| N | C | C3 | N3 | 3.0° | 0.0° |
| C | N | H29 | H30 | 120.0° | 180.0° |
| C3 | N3 | C4 | H10 | 179.4° | 180.0° |
| C18 | C19 | C20 | H21 | 120.9° | 119.9° |
| C18 | C19 | C20 | H22 | 120.9° | 120.1° |
| C18 | C19 | C20 | N8 | 56.9° | 180.0° |
| C18 | C19 | C20 | H19 | 62.6° | 60.0° |
| C18 | C19 | C20 | H20 | 176.5° | 59.9° |
| C18 | C19 | H21 | H22 | 117.3° | 120.0° |
| C19 | C18 | H23 | H24 | 117.9° | 120.0° |
| C19 | C20 | N8 | C21 | 130.5° | 180.0° |
| C19 | C20 | N8 | H19 | 119.6° | 120.0° |
| C19 | C20 | N8 | H20 | 119.5° | 120.0° |
| C19 | C20 | N8 | H18 | 49.5° | 0.0° |
| C19 | C20 | H19 | H20 | 121.4° | 119.9° |
| C20 | C19 | H21 | H22 | 117.3° | 120.0° |
| C20 | C19 | C18 | H23 | 51.0° | 60.0° |
| C20 | C19 | C18 | H24 | 67.6° | 59.9° |
| BR | C24 | C23 | C25 | 170.8° | 179.7° |
| BR | C24 | C23 | C22 | 165.9° | 180.0° |
| BR | C24 | C25 | C26 | 166.4° | 180.0° |
| BR | C24 | C23 | H12 | 14.1° | 0.0° |
| BR | C24 | C25 | H13 | 13.5° | 0.0° |
| C24 | C23 | C22 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | N9 | 174.5° | 180.0° |
| C24 | C23 | C22 | C27 | 2.0° | 0.0° |
| C23 | C24 | C25 | C26 | 4.0° | 0.3° |
| C23 | C24 | C25 | H13 | 176.0° | 179.7° |
| C23 | C22 | N9 | C21 | 173.1° | 31.4° |
| C23 | C22 | N9 | C27 | 171.5° | 180.0° |
| C22 | C23 | C24 | C25 | 4.9° | 0.3° |
| C23 | C22 | C27 | C26 | 1.8° | 0.3° |
| C23 | C22 | C27 | H15 | 178.2° | 180.0° |
| C23 | C22 | N9 | H16 | 6.9° | 148.6° |
| C21 | N9 | C22 | H16 | 180.0° | 180.0° |
| N9 | C21 | N8 | N10 | 171.8° | 180.0° |
| N9 | C21 | N8 | C20 | 178.9° | 180.0° |
| C21 | N9 | C22 | C27 | 15.4° | 148.6° |
| N9 | C21 | N10 | H17 | 171.9° | 180.0° |
| N9 | C21 | N8 | H18 | 1.1° | 0.0° |
| C22 | N9 | C21 | N8 | 173.4° | 174.3° |
| C22 | N9 | C21 | N10 | 13.5° | 5.7° |
| N9 | C22 | C27 | C26 | 168.7° | 179.7° |
| N9 | C22 | C23 | H12 | 5.4° | 0.0° |
| N9 | C22 | C27 | H15 | 11.3° | 0.0° |
| C21 | N8 | C20 | H18 | 180.0° | 180.0° |
| N8 | C21 | N9 | H16 | 6.6° | 5.7° |
| N8 | C21 | N10 | H17 | 0.0° | 0.0° |
| C21 | N8 | C20 | H19 | 10.9° | 60.0° |
| C21 | N8 | C20 | H20 | 110.0° | 60.0° |
| C20 | N8 | C21 | N10 | 9.2° | 0.1° |
| N8 | C20 | H19 | H20 | 121.3° | 120.1° |
| N8 | C20 | C19 | H21 | 177.8° | 60.1° |
| N8 | C20 | C19 | H22 | 63.9° | 59.9° |
| C24 | C25 | C26 | H13 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H12 | 175.1° | 179.7° |
| C24 | C25 | C26 | H14 | 179.9° | 180.0° |
| N10 | C21 | N9 | H16 | 166.5° | 174.4° |
| N10 | C21 | N8 | H18 | 170.8° | 180.0° |
| C22 | C27 | C26 | C25 | 2.7° | 0.3° |
| C22 | C27 | C26 | H15 | 180.0° | 179.8° |
| C27 | C22 | C23 | H12 | 178.0° | 180.0° |
| C22 | C27 | C26 | H14 | 177.3° | 179.7° |
| C27 | C22 | N9 | H16 | 164.6° | 31.4° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C25 | C26 | C27 | H15 | 177.3° | 180.0° |
| C27 | C26 | C25 | H13 | 180.0° | 180.0° |
| H1 | C7 | C6 | H9 | 177.6° | 65.9° |
| H2 | C7 | C6 | H9 | 63.0° | 174.0° |
| H3 | C8 | C9 | H5 | 166.5° | 54.6° |
| H3 | C8 | C9 | H6 | 74.2° | 174.6° |
| H4 | C8 | C9 | H5 | 47.1° | 174.6° |
| H4 | C8 | C9 | H6 | 166.4° | 65.4° |
| H5 | C9 | N6 | H31 | 178.4° | 120.0° |
| H6 | C9 | N6 | H31 | 62.3° | 120.0° |
| H8 | C5 | C29 | H28 | 163.7° | 160.4° |
| H9 | C6 | C28 | H26 | 110.4° | 123.8° |
| H11 | O3 | C29 | H28 | 53.2° | 56.3° |
| H13 | C25 | C26 | H14 | 0.0° | 0.0° |
| H14 | C26 | C27 | H15 | 2.7° | 0.0° |
| H18 | N8 | C20 | H19 | 169.1° | 120.0° |
| H18 | N8 | C20 | H20 | 70.0° | 120.0° |
| H19 | C20 | C19 | H21 | 58.3° | 179.9° |
| H19 | C20 | C19 | H22 | 176.5° | 60.1° |
| H20 | C20 | C19 | H21 | 62.7° | 60.0° |
| H20 | C20 | C19 | H22 | 55.6° | 180.0° |
| H21 | C19 | C18 | H23 | 171.9° | 180.0° |
| H21 | C19 | C18 | H24 | 53.3° | 60.0° |
| H22 | C19 | C18 | H23 | 69.8° | 60.0° |
| H22 | C19 | C18 | H24 | 171.5° | 180.0° |
| H26 | C28 | O2 | H27 | 54.8° | 61.2° |
| H26 | C28 | C29 | H28 | 31.2° | 21.3° |
| H32 | N7 | C11 | H33 | 147.9° | 120.0° |
| H32 | N7 | C11 | H34 | 29.6° | 119.9° |
| H35 | C17 | C16 | H36 | 0.0° | 0.0° |
| H36 | C16 | C15 | H37 | 0.8° | 0.0° |
| H37 | C15 | C14 | H38 | 2.2° | 0.0° |
| H38 | C14 | C13 | H39 | 2.7° | 0.0° |
