IY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C7 | doub | 1.30Å | 1.41Å | |
| N2 | C7 | sing | 1.38Å | 1.42Å | |
| N2 | C5 | sing | 1.46Å | 1.45Å | |
| C7 | N4 | sing | 1.37Å | 1.31Å | |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | N1 | sing | 1.35Å | 1.32Å | |
| C24 | N9 | sing | 1.47Å | 1.46Å | |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C23 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C19 | doub | 1.21Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| C21 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | N8 | sing | 1.35Å | 1.34Å | |
| C | C8 | sing | 1.51Å | 1.53Å | |
| O4 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | N6 | sing | 1.35Å | 1.34Å | |
| N8 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N6 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | N7 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.08Å | 1.08Å | |
| C28 | H41 | sing | 1.08Å | 1.08Å | |
| C29 | H42 | sing | 1.08Å | 1.08Å | |
| N5 | H43 | sing | 1.01Å | 1.00Å | |
| N5 | H44 | sing | 1.01Å | 1.00Å | |
| N6 | H46 | sing | 0.97Å | 1.00Å | |
| N7 | H47 | sing | 1.01Å | 1.00Å | |
| N7 | H48 | sing | 1.01Å | 1.00Å | |
| N8 | H50 | sing | 0.97Å | 1.00Å | |
| N9 | H51 | sing | 1.01Å | 1.00Å | |
| N9 | H52 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C7 | N2 | 117.3° | 120.0° |
| N3 | C7 | N4 | 126.3° | 120.0° |
| C7 | N3 | H10 | 112.0° | 120.0° |
| C7 | N2 | C5 | 124.7° | 120.0° |
| N2 | C7 | N4 | 116.4° | 120.0° |
| C7 | N2 | H4 | 117.7° | 120.0° |
| N2 | C5 | C4 | 110.5° | 109.5° |
| N2 | C5 | C6 | 109.9° | 109.5° |
| C5 | N2 | H4 | 117.6° | 120.0° |
| N2 | C5 | H9 | 109.3° | 109.5° |
| C7 | N4 | H17 | 120.0° | 120.0° |
| C7 | N4 | H18 | 120.0° | 120.0° |
| O1 | C6 | C5 | 120.2° | 120.0° |
| O1 | C6 | N1 | 123.2° | 120.0° |
| C5 | C4 | C3 | 112.5° | 109.5° |
| C4 | C5 | C6 | 110.3° | 109.4° |
| C4 | C5 | H9 | 108.3° | 109.4° |
| C5 | C4 | H11 | 108.7° | 109.5° |
| C5 | C4 | H12 | 108.7° | 109.5° |
| C4 | C3 | C2 | 113.5° | 109.4° |
| C3 | C4 | H11 | 108.7° | 109.5° |
| C3 | C4 | H12 | 108.7° | 109.4° |
| C4 | C3 | H13 | 108.5° | 109.5° |
| C4 | C3 | H14 | 108.5° | 109.4° |
| C5 | C6 | N1 | 116.6° | 120.0° |
| C6 | C5 | H9 | 108.3° | 109.5° |
| C6 | N1 | H1 | 120.0° | 120.0° |
| C6 | N1 | H2 | 120.0° | 120.0° |
| N9 | C24 | C23 | 113.2° | 109.4° |
| N9 | C24 | H38 | 108.5° | 109.5° |
| N9 | C24 | H39 | 108.5° | 109.5° |
| C24 | N9 | H51 | 109.5° | 111.0° |
| C24 | N9 | H52 | 109.5° | 111.0° |
| C24 | C23 | C27 | 120.9° | 120.0° |
| C24 | C23 | C22 | 120.6° | 120.0° |
| C23 | C24 | H38 | 108.5° | 109.5° |
| C23 | C24 | H39 | 108.5° | 109.4° |
| C3 | C2 | C1 | 113.4° | 109.4° |
| C2 | C3 | H13 | 108.4° | 109.5° |
| C2 | C3 | H14 | 108.5° | 109.5° |
| C3 | C2 | H15 | 108.5° | 109.5° |
| C3 | C2 | H16 | 108.5° | 109.5° |
| C2 | C1 | N | 112.3° | 109.5° |
| C2 | C1 | H7 | 108.7° | 109.5° |
| C2 | C1 | H8 | 108.8° | 109.4° |
| C1 | C2 | H15 | 108.5° | 109.4° |
| C1 | C2 | H16 | 108.5° | 109.5° |
| C27 | C23 | C22 | 118.5° | 120.0° |
| C23 | C27 | C28 | 120.7° | 120.0° |
| C23 | C27 | H40 | 119.7° | 120.0° |
| C23 | C22 | C21 | 121.5° | 120.0° |
| C23 | C22 | H37 | 119.3° | 120.0° |
| C27 | C28 | C29 | 120.1° | 120.0° |
| C28 | C27 | H40 | 119.6° | 120.0° |
| C27 | C28 | H41 | 120.0° | 120.0° |
| C1 | N | C | 122.6° | 120.0° |
| N | C1 | H7 | 108.8° | 109.5° |
| N | C1 | H8 | 108.8° | 109.4° |
| C1 | N | H19 | 118.7° | 120.0° |
| C22 | C21 | C29 | 118.8° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C21 | C22 | H37 | 119.3° | 120.0° |
| C28 | C29 | C21 | 120.5° | 120.0° |
| C29 | C28 | H41 | 119.9° | 120.1° |
| C28 | C29 | H42 | 119.7° | 120.0° |
| O3 | C19 | C20 | 121.8° | 120.0° |
| O3 | C19 | N8 | 122.8° | 120.0° |
| N | C | O | 123.2° | 120.0° |
| N | C | C8 | 116.5° | 120.0° |
| C | N | H19 | 118.7° | 120.0° |
| C29 | C21 | C20 | 120.9° | 120.0° |
| C21 | C29 | H42 | 119.8° | 120.0° |
| C21 | C20 | C19 | 112.4° | 109.5° |
| C21 | C20 | H35 | 108.7° | 109.4° |
| C21 | C20 | H36 | 108.7° | 109.5° |
| O | C | C8 | 120.3° | 120.0° |
| C20 | C19 | N8 | 115.4° | 120.0° |
| C19 | C20 | H35 | 108.7° | 109.5° |
| C19 | C20 | H36 | 108.7° | 109.5° |
| C19 | N8 | C14 | 123.0° | 120.0° |
| C19 | N8 | H50 | 118.5° | 120.0° |
| C | C8 | N6 | 111.5° | 109.5° |
| C | C8 | C9 | 109.3° | 109.5° |
| C | C8 | H3 | 108.2° | 109.4° |
| O4 | C13 | C14 | 120.3° | 120.0° |
| O4 | C13 | N6 | 123.2° | 119.9° |
| C14 | C13 | N6 | 116.5° | 120.0° |
| C13 | C14 | N8 | 111.8° | 109.5° |
| C13 | C14 | C15 | 108.1° | 109.5° |
| C13 | C14 | H26 | 108.5° | 109.5° |
| C13 | N6 | C8 | 121.8° | 120.0° |
| C13 | N6 | H46 | 119.1° | 120.0° |
| N8 | C14 | C15 | 110.5° | 109.5° |
| N8 | C14 | H26 | 109.4° | 109.4° |
| C14 | N8 | H50 | 118.5° | 120.0° |
| C14 | C15 | C16 | 113.3° | 109.4° |
| C15 | C14 | H26 | 108.4° | 109.5° |
| C14 | C15 | H27 | 108.5° | 109.4° |
| C14 | C15 | H28 | 108.5° | 109.4° |
| N6 | C8 | C9 | 110.4° | 109.5° |
| N6 | C8 | H3 | 109.2° | 109.4° |
| C8 | N6 | H46 | 119.1° | 120.0° |
| C8 | C9 | C10 | 113.2° | 109.5° |
| C9 | C8 | H3 | 108.2° | 109.5° |
| C8 | C9 | H5 | 108.5° | 109.5° |
| C8 | C9 | H6 | 108.5° | 109.5° |
| C15 | C16 | C17 | 112.8° | 109.4° |
| C16 | C15 | H27 | 108.5° | 109.5° |
| C16 | C15 | H28 | 108.5° | 109.5° |
| C15 | C16 | H29 | 108.6° | 109.5° |
| C15 | C16 | H30 | 108.7° | 109.5° |
| C16 | C17 | C18 | 112.3° | 109.5° |
| C17 | C16 | H29 | 108.6° | 109.5° |
| C17 | C16 | H30 | 108.6° | 109.5° |
| C16 | C17 | H31 | 108.8° | 109.5° |
| C16 | C17 | H32 | 108.8° | 109.5° |
| C9 | C10 | C11 | 114.1° | 109.5° |
| C10 | C9 | H5 | 108.5° | 109.5° |
| C10 | C9 | H6 | 108.5° | 109.4° |
| C9 | C10 | H20 | 108.3° | 109.5° |
| C9 | C10 | H21 | 108.3° | 109.5° |
| C17 | C18 | N7 | 111.7° | 109.5° |
| C18 | C17 | H31 | 108.8° | 109.5° |
| C18 | C17 | H32 | 108.8° | 109.5° |
| C17 | C18 | H33 | 108.9° | 109.5° |
| C17 | C18 | H34 | 108.9° | 109.5° |
| N7 | C18 | H33 | 108.9° | 109.5° |
| N7 | C18 | H34 | 108.9° | 109.5° |
| C18 | N7 | H47 | 109.5° | 111.0° |
| C18 | N7 | H48 | 109.5° | 111.0° |
| C10 | C11 | C12 | 110.9° | 109.5° |
| C11 | C10 | H20 | 108.3° | 109.4° |
| C11 | C10 | H21 | 108.3° | 109.5° |
| C10 | C11 | H22 | 109.1° | 109.4° |
| C10 | C11 | H23 | 109.1° | 109.4° |
| C11 | C12 | N5 | 114.0° | 109.5° |
| C12 | C11 | H22 | 109.1° | 109.5° |
| C12 | C11 | H23 | 109.1° | 109.5° |
| C11 | C12 | H24 | 108.3° | 109.5° |
| C11 | C12 | H25 | 108.3° | 109.4° |
| N5 | C12 | H24 | 108.3° | 109.5° |
| N5 | C12 | H25 | 108.3° | 109.5° |
| C12 | N5 | H43 | 109.5° | 111.0° |
| C12 | N5 | H44 | 109.4° | 111.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.4° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | N4 | H18 | 120.0° | 119.9° |
| H20 | C10 | H21 | 109.5° | 109.4° |
| H22 | C11 | H23 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.5° |
| H29 | C16 | H30 | 109.4° | 109.6° |
| H31 | C17 | H32 | 109.4° | 109.4° |
| H33 | C18 | H34 | 109.5° | 109.4° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.5° | 109.5° |
| H43 | N5 | H44 | 109.5° | 111.0° |
| H47 | N7 | H48 | 109.4° | 111.0° |
| H51 | N9 | H52 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C7 | N2 | N4 | 180.0° | 180.0° |
| N3 | C7 | N2 | C5 | 176.5° | 0.0° |
| N3 | C7 | N2 | H4 | 3.5° | 180.0° |
| N3 | C7 | N4 | H17 | 179.9° | 180.0° |
| N3 | C7 | N4 | H18 | 0.0° | 0.0° |
| C7 | N2 | C5 | H4 | 180.0° | 180.0° |
| C7 | N2 | C5 | C4 | 157.4° | 155.0° |
| C7 | N2 | C5 | C6 | 80.6° | 85.0° |
| C7 | N2 | C5 | H9 | 38.2° | 35.1° |
| N2 | C7 | N3 | H10 | 180.0° | 180.0° |
| N2 | C7 | N4 | H17 | 0.0° | 0.1° |
| N2 | C7 | N4 | H18 | 180.0° | 180.0° |
| C5 | N2 | C7 | N4 | 3.5° | 180.0° |
| N2 | C5 | C6 | O1 | 50.1° | 0.1° |
| N2 | C5 | C4 | C6 | 121.8° | 120.0° |
| N2 | C5 | C4 | H9 | 119.7° | 120.0° |
| N2 | C5 | C4 | C3 | 179.3° | 65.0° |
| N2 | C5 | C6 | H9 | 119.4° | 120.0° |
| N2 | C5 | C6 | N1 | 129.8° | 180.0° |
| N2 | C5 | C4 | H11 | 60.2° | 175.0° |
| N2 | C5 | C4 | H12 | 58.8° | 55.0° |
| N4 | C7 | N2 | H4 | 176.5° | 0.0° |
| N4 | C7 | N3 | H10 | 0.0° | 0.0° |
| C7 | N4 | H17 | H18 | 180.0° | 179.9° |
| O1 | C6 | C5 | C4 | 72.1° | 120.0° |
| O1 | C6 | C5 | N1 | 179.9° | 179.9° |
| O1 | C6 | N1 | H1 | 0.0° | 0.1° |
| O1 | C6 | N1 | H2 | 180.0° | 179.7° |
| O1 | C6 | C5 | H9 | 169.5° | 120.0° |
| C5 | C4 | C3 | H11 | 120.5° | 120.0° |
| C5 | C4 | C3 | H12 | 120.5° | 120.0° |
| C4 | C5 | C6 | H9 | 118.5° | 120.0° |
| C4 | C5 | C6 | N1 | 108.1° | 60.1° |
| C5 | C4 | C3 | C2 | 174.8° | 180.0° |
| C4 | C5 | N2 | H4 | 22.6° | 25.0° |
| C5 | C4 | H11 | H12 | 118.6° | 120.0° |
| C5 | C4 | C3 | H13 | 54.2° | 60.0° |
| C5 | C4 | C3 | H14 | 64.6° | 60.0° |
| C3 | C4 | C5 | C6 | 58.9° | 175.0° |
| C4 | C3 | C2 | H13 | 120.6° | 120.0° |
| C4 | C3 | C2 | H14 | 120.6° | 120.0° |
| C4 | C3 | C2 | C1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H9 | 59.6° | 55.0° |
| C3 | C4 | H11 | H12 | 118.7° | 120.0° |
| C4 | C3 | H13 | H14 | 118.2° | 120.0° |
| C4 | C3 | C2 | H15 | 60.2° | 60.0° |
| C4 | C3 | C2 | H16 | 58.6° | 60.0° |
| C5 | C6 | N1 | H1 | 179.9° | 180.0° |
| C5 | C6 | N1 | H2 | 0.1° | 0.4° |
| C6 | C5 | N2 | H4 | 99.4° | 95.0° |
| C6 | C5 | C4 | H11 | 61.6° | 55.0° |
| C6 | C5 | C4 | H12 | 179.4° | 65.0° |
| C6 | N1 | H1 | H2 | 180.0° | 179.6° |
| N1 | C6 | C5 | H9 | 10.4° | 59.9° |
| N9 | C24 | C23 | H38 | 120.5° | 120.1° |
| N9 | C24 | C23 | H39 | 120.5° | 120.0° |
| N9 | C24 | C23 | C27 | 156.0° | 90.0° |
| N9 | C24 | C23 | C22 | 23.9° | 90.1° |
| N9 | C24 | H38 | H39 | 118.3° | 120.0° |
| C24 | N9 | H51 | H52 | 120.0° | 123.9° |
| C24 | C23 | C27 | C22 | 179.9° | 179.9° |
| C24 | C23 | C27 | C28 | 179.6° | 180.0° |
| C24 | C23 | C22 | C21 | 179.8° | 180.0° |
| C24 | C23 | C22 | H37 | 0.2° | 0.0° |
| C23 | C24 | H38 | H39 | 118.3° | 120.0° |
| C24 | C23 | C27 | H40 | 0.4° | 0.1° |
| C23 | C24 | N9 | H51 | 180.0° | 56.1° |
| C23 | C24 | N9 | H52 | 60.0° | 180.0° |
| C3 | C2 | C1 | H15 | 120.6° | 120.0° |
| C3 | C2 | C1 | H16 | 120.6° | 120.0° |
| C3 | C2 | C1 | N | 57.4° | 180.0° |
| C3 | C2 | C1 | H7 | 63.0° | 60.0° |
| C3 | C2 | C1 | H8 | 177.9° | 60.0° |
| C2 | C3 | C4 | H11 | 64.8° | 60.0° |
| C2 | C3 | C4 | H12 | 54.3° | 60.0° |
| C2 | C3 | H13 | H14 | 118.2° | 120.0° |
| C3 | C2 | H15 | H16 | 118.2° | 120.0° |
| C2 | C1 | N | H7 | 120.4° | 120.1° |
| C2 | C1 | N | H8 | 120.4° | 119.9° |
| C2 | C1 | N | C | 96.6° | 180.0° |
| C2 | C1 | H7 | H8 | 118.7° | 120.0° |
| C1 | C2 | C3 | H13 | 58.6° | 60.0° |
| C1 | C2 | C3 | H14 | 60.2° | 60.0° |
| C1 | C2 | H15 | H16 | 118.2° | 120.0° |
| C2 | C1 | N | H19 | 83.4° | 0.0° |
| C23 | C27 | C28 | H40 | 180.0° | 179.9° |
| C27 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C27 | C28 | C29 | 0.2° | 0.1° |
| C27 | C23 | C22 | H37 | 179.9° | 180.0° |
| C27 | C23 | C24 | H38 | 83.5° | 149.9° |
| C27 | C23 | C24 | H39 | 35.5° | 29.9° |
| C23 | C27 | C28 | H41 | 179.8° | 180.0° |
| C22 | C23 | C27 | C28 | 0.3° | 0.1° |
| C23 | C22 | C21 | H37 | 180.0° | 180.0° |
| C23 | C22 | C21 | C29 | 0.1° | 0.0° |
| C23 | C22 | C21 | C20 | 179.8° | 179.7° |
| C22 | C23 | C24 | H38 | 96.6° | 30.0° |
| C22 | C23 | C24 | H39 | 144.4° | 150.0° |
| C22 | C23 | C27 | H40 | 179.8° | 180.0° |
| C27 | C28 | C29 | H41 | 180.0° | 180.0° |
| C27 | C28 | C29 | C21 | 0.0° | 0.0° |
| C27 | C28 | C29 | H42 | 180.0° | 179.8° |
| C1 | N | C | H19 | 180.0° | 179.9° |
| C1 | N | C | O | 4.6° | 0.1° |
| C1 | N | C | C8 | 174.3° | 180.0° |
| N | C1 | H7 | H8 | 118.7° | 120.0° |
| N | C1 | C2 | H15 | 178.0° | 60.1° |
| N | C1 | C2 | H16 | 63.2° | 60.0° |
| C22 | C21 | C29 | C28 | 0.1° | 0.0° |
| C22 | C21 | C29 | C20 | 179.9° | 179.7° |
| C22 | C21 | C20 | C19 | 117.3° | 89.8° |
| C22 | C21 | C20 | H35 | 122.2° | 150.2° |
| C22 | C21 | C20 | H36 | 3.1° | 30.3° |
| C22 | C21 | C29 | H42 | 179.8° | 179.8° |
| C28 | C29 | C21 | H42 | 180.0° | 179.8° |
| C28 | C29 | C21 | C20 | 179.7° | 179.7° |
| C29 | C28 | C27 | H40 | 179.8° | 180.0° |
| O3 | C19 | C20 | C21 | 43.8° | 0.1° |
| O3 | C19 | C20 | N8 | 179.8° | 179.9° |
| O3 | C19 | N8 | C14 | 2.9° | 0.0° |
| O3 | C19 | C20 | H35 | 164.2° | 120.0° |
| O3 | C19 | C20 | H36 | 76.6° | 120.0° |
| O3 | C19 | N8 | H50 | 177.1° | 180.0° |
| N | C | O | C8 | 178.9° | 179.9° |
| N | C | C8 | N6 | 103.0° | 180.0° |
| N | C | C8 | C9 | 134.7° | 60.0° |
| N | C | C8 | H3 | 17.1° | 60.1° |
| C | N | C1 | H7 | 23.8° | 59.9° |
| C | N | C1 | H8 | 142.9° | 60.1° |
| C29 | C21 | C20 | C19 | 62.5° | 90.0° |
| C29 | C21 | C20 | H35 | 57.9° | 30.0° |
| C29 | C21 | C20 | H36 | 177.1° | 150.0° |
| C29 | C21 | C22 | H37 | 179.9° | 180.0° |
| C21 | C29 | C28 | H41 | 180.0° | 180.0° |
| C21 | C20 | C19 | H35 | 120.4° | 120.0° |
| C21 | C20 | C19 | H36 | 120.4° | 120.0° |
| C21 | C20 | C19 | N8 | 136.0° | 180.0° |
| C21 | C20 | H35 | H36 | 118.7° | 120.0° |
| C20 | C21 | C22 | H37 | 0.2° | 0.3° |
| C20 | C21 | C29 | H42 | 0.3° | 0.1° |
| O | C | C8 | N6 | 76.0° | 0.1° |
| O | C | C8 | C9 | 46.4° | 119.9° |
| O | C | C8 | H3 | 163.9° | 120.0° |
| O | C | N | H19 | 175.3° | 180.0° |
| C20 | C19 | N8 | C14 | 176.9° | 180.0° |
| C19 | C20 | H35 | H36 | 118.6° | 120.1° |
| C20 | C19 | N8 | H50 | 3.1° | 0.1° |
| C19 | N8 | C14 | C13 | 93.3° | 155.0° |
| C19 | N8 | C14 | H50 | 180.0° | 180.0° |
| C19 | N8 | C14 | C15 | 146.2° | 85.0° |
| C19 | N8 | C14 | H26 | 26.8° | 35.0° |
| N8 | C19 | C20 | H35 | 15.6° | 60.1° |
| N8 | C19 | C20 | H36 | 103.6° | 60.0° |
| C | C8 | N6 | C13 | 108.6° | 155.0° |
| C | C8 | N6 | C9 | 121.7° | 120.0° |
| C | C8 | N6 | H3 | 119.5° | 119.9° |
| C | C8 | C9 | H3 | 117.6° | 120.0° |
| C | C8 | C9 | C10 | 177.7° | 175.0° |
| C | C8 | C9 | H5 | 57.1° | 65.1° |
| C | C8 | C9 | H6 | 61.8° | 55.0° |
| C8 | C | N | H19 | 5.7° | 0.1° |
| C | C8 | N6 | H46 | 71.4° | 25.0° |
| O4 | C13 | C14 | N6 | 179.3° | 180.0° |
| O4 | C13 | C14 | N8 | 169.1° | 0.0° |
| O4 | C13 | C14 | C15 | 69.0° | 120.0° |
| O4 | C13 | N6 | C8 | 9.4° | 0.0° |
| O4 | C13 | C14 | H26 | 48.4° | 120.0° |
| O4 | C13 | N6 | H46 | 170.6° | 180.0° |
| C13 | C14 | N8 | C15 | 120.5° | 120.0° |
| C13 | C14 | N8 | H26 | 120.2° | 120.0° |
| C13 | C14 | C15 | H26 | 117.4° | 120.0° |
| C14 | C13 | N6 | C8 | 169.9° | 180.0° |
| C13 | C14 | C15 | C16 | 164.0° | 175.0° |
| C13 | C14 | C15 | H27 | 75.4° | 65.0° |
| C13 | C14 | C15 | H28 | 43.4° | 55.0° |
| C14 | C13 | N6 | H46 | 10.1° | 0.0° |
| C13 | C14 | N8 | H50 | 86.7° | 25.0° |
| N6 | C13 | C14 | N8 | 11.6° | 180.0° |
| N6 | C13 | C14 | C15 | 110.3° | 60.0° |
| C13 | N6 | C8 | H46 | 180.0° | 179.9° |
| C13 | N6 | C8 | C9 | 129.7° | 85.0° |
| C13 | N6 | C8 | H3 | 10.9° | 35.0° |
| N6 | C13 | C14 | H26 | 132.3° | 60.0° |
| N8 | C14 | C15 | H26 | 119.9° | 119.9° |
| N8 | C14 | C15 | C16 | 73.3° | 65.0° |
| N8 | C14 | C15 | H27 | 47.3° | 55.0° |
| N8 | C14 | C15 | H28 | 166.1° | 175.0° |
| C14 | C15 | C16 | H27 | 120.6° | 120.0° |
| C14 | C15 | C16 | H28 | 120.6° | 119.9° |
| C14 | C15 | C16 | C17 | 176.3° | 180.0° |
| C14 | C15 | H27 | H28 | 118.3° | 119.9° |
| C14 | C15 | C16 | H29 | 55.8° | 60.0° |
| C14 | C15 | C16 | H30 | 63.2° | 60.1° |
| C15 | C14 | N8 | H50 | 33.8° | 95.0° |
| N6 | C8 | C9 | H3 | 119.4° | 120.0° |
| N6 | C8 | C9 | C10 | 54.7° | 65.0° |
| N6 | C8 | C9 | H5 | 65.9° | 55.0° |
| N6 | C8 | C9 | H6 | 175.2° | 175.1° |
| C8 | C9 | C10 | H5 | 120.6° | 120.0° |
| C8 | C9 | C10 | H6 | 120.6° | 120.0° |
| C8 | C9 | C10 | C11 | 61.6° | 180.0° |
| C8 | C9 | H5 | H6 | 118.3° | 120.0° |
| C8 | C9 | C10 | H20 | 59.1° | 60.0° |
| C8 | C9 | C10 | H21 | 177.7° | 60.0° |
| C9 | C8 | N6 | H46 | 50.3° | 95.0° |
| C15 | C16 | C17 | H29 | 120.5° | 120.0° |
| C15 | C16 | C17 | H30 | 120.5° | 119.9° |
| C15 | C16 | C17 | C18 | 177.2° | 180.0° |
| C16 | C15 | C14 | H26 | 46.6° | 54.9° |
| C16 | C15 | H27 | H28 | 118.2° | 120.1° |
| C15 | C16 | H29 | H30 | 118.5° | 120.0° |
| C15 | C16 | C17 | H31 | 56.7° | 60.0° |
| C15 | C16 | C17 | H32 | 62.4° | 60.0° |
| C16 | C17 | C18 | H31 | 120.4° | 120.0° |
| C16 | C17 | C18 | H32 | 120.4° | 120.1° |
| C16 | C17 | C18 | N7 | 170.3° | 180.0° |
| C17 | C16 | C15 | H27 | 63.2° | 60.1° |
| C17 | C16 | C15 | H28 | 55.7° | 60.1° |
| C17 | C16 | H29 | H30 | 118.5° | 120.0° |
| C16 | C17 | H31 | H32 | 118.7° | 120.0° |
| C16 | C17 | C18 | H33 | 69.3° | 60.0° |
| C16 | C17 | C18 | H34 | 50.0° | 59.9° |
| C9 | C10 | C11 | H20 | 120.7° | 120.1° |
| C9 | C10 | C11 | H21 | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 169.1° | 180.0° |
| C10 | C9 | C8 | H3 | 64.7° | 55.0° |
| C10 | C9 | H5 | H6 | 118.3° | 120.0° |
| C9 | C10 | H20 | H21 | 117.9° | 120.0° |
| C9 | C10 | C11 | H22 | 70.7° | 59.9° |
| C9 | C10 | C11 | H23 | 48.9° | 60.0° |
| C17 | C18 | N7 | H33 | 120.4° | 120.0° |
| C17 | C18 | N7 | H34 | 120.3° | 120.0° |
| C18 | C17 | C16 | H29 | 62.3° | 60.1° |
| C18 | C17 | C16 | H30 | 56.6° | 60.0° |
| C18 | C17 | H31 | H32 | 118.7° | 120.0° |
| C17 | C18 | H33 | H34 | 119.0° | 120.0° |
| C17 | C18 | N7 | H47 | 180.0° | 56.0° |
| C17 | C18 | N7 | H48 | 60.0° | 180.0° |
| N7 | C18 | C17 | H31 | 49.9° | 60.0° |
| N7 | C18 | C17 | H32 | 69.2° | 59.9° |
| N7 | C18 | H33 | H34 | 119.0° | 120.0° |
| C18 | N7 | H47 | H48 | 120.0° | 124.0° |
| C10 | C11 | C12 | H22 | 120.2° | 120.0° |
| C10 | C11 | C12 | H23 | 120.2° | 120.0° |
| C10 | C11 | C12 | N5 | 153.6° | 180.0° |
| C11 | C10 | C9 | H5 | 177.8° | 60.0° |
| C11 | C10 | C9 | H6 | 58.9° | 60.0° |
| C11 | C10 | H20 | H21 | 117.9° | 120.0° |
| C10 | C11 | H22 | H23 | 119.3° | 119.9° |
| C10 | C11 | C12 | H24 | 85.7° | 60.0° |
| C10 | C11 | C12 | H25 | 33.0° | 60.0° |
| C11 | C12 | N5 | H24 | 120.7° | 120.1° |
| C11 | C12 | N5 | H25 | 120.7° | 119.9° |
| C12 | C11 | C10 | H20 | 48.4° | 59.9° |
| C12 | C11 | C10 | H21 | 70.2° | 60.0° |
| C12 | C11 | H22 | H23 | 119.3° | 120.0° |
| C11 | C12 | H24 | H25 | 118.0° | 119.9° |
| C11 | C12 | N5 | H43 | 180.0° | 180.0° |
| C11 | C12 | N5 | H44 | 60.0° | 56.0° |
| N5 | C12 | C11 | H22 | 33.4° | 60.0° |
| N5 | C12 | C11 | H23 | 86.2° | 60.1° |
| N5 | C12 | H24 | H25 | 117.9° | 120.0° |
| C12 | N5 | H43 | H44 | 120.0° | 123.9° |
| H3 | C8 | C9 | H5 | 174.7° | 175.0° |
| H3 | C8 | C9 | H6 | 55.8° | 65.0° |
| H3 | C8 | N6 | H46 | 169.1° | 144.9° |
| H4 | N2 | C5 | H9 | 141.8° | 145.0° |
| H5 | C9 | C10 | H20 | 61.5° | 180.0° |
| H5 | C9 | C10 | H21 | 57.2° | 60.0° |
| H6 | C9 | C10 | H20 | 179.6° | 60.0° |
| H6 | C9 | C10 | H21 | 61.7° | 180.0° |
| H7 | C1 | C2 | H15 | 57.6° | 60.0° |
| H7 | C1 | C2 | H16 | 176.4° | 180.0° |
| H7 | C1 | N | H19 | 156.2° | 120.0° |
| H8 | C1 | C2 | H15 | 61.6° | 180.0° |
| H8 | C1 | C2 | H16 | 57.2° | 60.0° |
| H8 | C1 | N | H19 | 37.0° | 120.0° |
| H9 | C5 | C4 | H11 | 180.0° | 65.0° |
| H9 | C5 | C4 | H12 | 60.9° | 175.0° |
| H11 | C4 | C3 | H13 | 174.7° | 180.0° |
| H11 | C4 | C3 | H14 | 55.9° | 60.0° |
| H12 | C4 | C3 | H13 | 66.2° | 60.0° |
| H12 | C4 | C3 | H14 | 174.9° | 180.0° |
| H13 | C3 | C2 | H15 | 179.2° | 60.0° |
| H13 | C3 | C2 | H16 | 62.0° | 180.0° |
| H14 | C3 | C2 | H15 | 60.4° | NaN° |
| H14 | C3 | C2 | H16 | 179.2° | 60.0° |
| H20 | C10 | C11 | H22 | 168.7° | 180.0° |
| H20 | C10 | C11 | H23 | 71.8° | 60.0° |
| H21 | C10 | C11 | H22 | 50.0° | 60.1° |
| H21 | C10 | C11 | H23 | 169.6° | 180.0° |
| H22 | C11 | C12 | H24 | 154.1° | 180.0° |
| H22 | C11 | C12 | H25 | 87.2° | 60.0° |
| H23 | C11 | C12 | H24 | 34.5° | 60.0° |
| H23 | C11 | C12 | H25 | 153.2° | 180.0° |
| H24 | C12 | N5 | H43 | 59.3° | 60.0° |
| H24 | C12 | N5 | H44 | 179.3° | 176.1° |
| H25 | C12 | N5 | H43 | 59.4° | 60.0° |
| H25 | C12 | N5 | H44 | 60.7° | 63.9° |
| H26 | C14 | C15 | H27 | 167.2° | 175.0° |
| H26 | C14 | C15 | H28 | 74.0° | 65.0° |
| H26 | C14 | N8 | H50 | 153.2° | 145.0° |
| H27 | C15 | C16 | H29 | 176.4° | 180.0° |
| H27 | C15 | C16 | H30 | 57.4° | 59.9° |
| H28 | C15 | C16 | H29 | 64.8° | 59.9° |
| H28 | C15 | C16 | H30 | 176.2° | 180.0° |
| H29 | C16 | C17 | H31 | 177.2° | 179.9° |
| H29 | C16 | C17 | H32 | 58.1° | 60.0° |
| H30 | C16 | C17 | H31 | 63.8° | 59.9° |
| H30 | C16 | C17 | H32 | 177.1° | 179.9° |
| H31 | C17 | C18 | H33 | 170.2° | 180.0° |
| H31 | C17 | C18 | H34 | 70.4° | 60.0° |
| H32 | C17 | C18 | H33 | 51.1° | 60.0° |
| H32 | C17 | C18 | H34 | 170.5° | 180.0° |
| H33 | C18 | N7 | H47 | 59.7° | 63.9° |
| H33 | C18 | N7 | H48 | 179.6° | 60.1° |
| H34 | C18 | N7 | H47 | 59.6° | 176.1° |
| H34 | C18 | N7 | H48 | 60.3° | 59.9° |
| H38 | C24 | N9 | H51 | 59.5° | 64.0° |
| H38 | C24 | N9 | H52 | 60.5° | 60.0° |
| H39 | C24 | N9 | H51 | 59.5° | 176.0° |
| H39 | C24 | N9 | H52 | 179.5° | 60.0° |
| H40 | C27 | C28 | H41 | 0.2° | 0.0° |
| H41 | C28 | C29 | H42 | 0.0° | 0.2° |
