KTY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | O8 | sing | 1.42Å | 1.36Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N2 | sing | 1.47Å | 1.45Å | |
| C25 | N6 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| N2 | C8 | sing | 1.35Å | 1.33Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | N5 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| O3 | C11 | doub | 1.21Å | 1.22Å | |
| N5 | O6 | sing | 1.42Å | 1.37Å | |
| N5 | C20 | sing | 1.35Å | 1.36Å | |
| C11 | N3 | sing | 1.35Å | 1.36Å | |
| O5 | C20 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C16 | N4 | sing | 1.46Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| N4 | C17 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| N3 | O7 | sing | 1.42Å | 1.38Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | O4 | doub | 1.21Å | 1.23Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| N6 | H44 | sing | 1.01Å | 1.00Å | |
| N6 | H45 | sing | 1.01Å | 1.00Å | |
| O6 | H47 | sing | 0.97Å | 0.95Å | |
| O7 | H48 | sing | 0.97Å | 0.95Å | |
| O8 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 116.9° | 120.0° |
| C1 | C2 | O1 | 120.7° | 120.0° |
| C2 | C1 | H22 | 109.5° | 109.4° |
| C2 | C1 | H23 | 109.5° | 109.4° |
| C2 | C1 | H24 | 109.4° | 109.5° |
| C4 | C3 | N1 | 113.2° | 109.5° |
| C3 | C4 | C5 | 115.8° | 109.5° |
| C3 | C4 | H1 | 107.9° | 109.5° |
| C3 | C4 | H2 | 107.9° | 109.4° |
| C4 | C3 | H20 | 108.5° | 109.5° |
| C4 | C3 | H21 | 108.5° | 109.5° |
| C3 | N1 | C2 | 126.8° | 120.0° |
| C3 | N1 | O8 | 115.2° | 120.0° |
| N1 | C3 | H20 | 108.5° | 109.5° |
| N1 | C3 | H21 | 108.5° | 109.5° |
| C4 | C5 | C6 | 115.9° | 109.5° |
| C5 | C4 | H1 | 107.9° | 109.5° |
| C5 | C4 | H2 | 107.8° | 109.5° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| C4 | C5 | H6 | 107.9° | 109.5° |
| N1 | C2 | O1 | 122.4° | 120.0° |
| C2 | N1 | O8 | 118.0° | 120.0° |
| N1 | O8 | H49 | 109.5° | 114.0° |
| C5 | C6 | C7 | 112.0° | 109.4° |
| C6 | C5 | H5 | 107.8° | 109.5° |
| C6 | C5 | H6 | 107.9° | 109.4° |
| C5 | C6 | H7 | 108.8° | 109.5° |
| C5 | C6 | H8 | 108.8° | 109.5° |
| C6 | C7 | N2 | 111.9° | 109.4° |
| C7 | C6 | H7 | 108.8° | 109.5° |
| C7 | C6 | H8 | 108.8° | 109.4° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C6 | C7 | H10 | 108.8° | 109.5° |
| C7 | N2 | C8 | 123.6° | 120.0° |
| N2 | C7 | H9 | 108.9° | 109.5° |
| N2 | C7 | H10 | 108.8° | 109.4° |
| C7 | N2 | H19 | 118.2° | 120.0° |
| N6 | C25 | C24 | 115.1° | 109.5° |
| N6 | C25 | H42 | 108.0° | 109.5° |
| N6 | C25 | H43 | 108.0° | 109.5° |
| C25 | N6 | H44 | 109.5° | 111.0° |
| C25 | N6 | H45 | 109.4° | 111.0° |
| C25 | C24 | C23 | 114.2° | 109.5° |
| C25 | C24 | H40 | 108.3° | 109.5° |
| C25 | C24 | H41 | 108.3° | 109.5° |
| C24 | C25 | H42 | 108.0° | 109.5° |
| C24 | C25 | H43 | 108.1° | 109.5° |
| C24 | C23 | C22 | 113.6° | 109.5° |
| C24 | C23 | H38 | 108.4° | 109.5° |
| C24 | C23 | H39 | 108.4° | 109.5° |
| C23 | C24 | H40 | 108.3° | 109.5° |
| C23 | C24 | H41 | 108.3° | 109.5° |
| N2 | C8 | C9 | 115.2° | 120.0° |
| N2 | C8 | O2 | 122.2° | 120.0° |
| C8 | N2 | H19 | 118.2° | 120.0° |
| C23 | C22 | C21 | 116.3° | 109.5° |
| C23 | C22 | H36 | 107.7° | 109.5° |
| C23 | C22 | H37 | 107.7° | 109.5° |
| C22 | C23 | H38 | 108.4° | 109.5° |
| C22 | C23 | H39 | 108.4° | 109.5° |
| C22 | C21 | N5 | 113.0° | 109.5° |
| C22 | C21 | H34 | 108.6° | 109.4° |
| C22 | C21 | H35 | 108.6° | 109.5° |
| C21 | C22 | H36 | 107.7° | 109.5° |
| C21 | C22 | H37 | 107.7° | 109.5° |
| C21 | N5 | O6 | 114.8° | 120.0° |
| C21 | N5 | C20 | 124.0° | 120.0° |
| N5 | C21 | H34 | 108.6° | 109.5° |
| N5 | C21 | H35 | 108.6° | 109.5° |
| C9 | C8 | O2 | 122.3° | 120.0° |
| C8 | C9 | C10 | 112.2° | 109.5° |
| C8 | C9 | H11 | 108.8° | 109.4° |
| C8 | C9 | H12 | 108.8° | 109.5° |
| C9 | C10 | C11 | 111.1° | 109.5° |
| C10 | C9 | H11 | 108.8° | 109.5° |
| C10 | C9 | H12 | 108.8° | 109.5° |
| C9 | C10 | H13 | 109.1° | 109.5° |
| C9 | C10 | H14 | 109.1° | 109.5° |
| C10 | C11 | O3 | 120.5° | 120.0° |
| C10 | C11 | N3 | 115.5° | 120.0° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C11 | C10 | H14 | 109.1° | 109.4° |
| O3 | C11 | N3 | 124.0° | 120.0° |
| O6 | N5 | C20 | 121.2° | 119.9° |
| N5 | O6 | H47 | 109.5° | 114.0° |
| N5 | C20 | O5 | 122.0° | 120.0° |
| N5 | C20 | C19 | 116.3° | 120.1° |
| C11 | N3 | O7 | 122.0° | 120.0° |
| C11 | N3 | C12 | 125.6° | 120.0° |
| O5 | C20 | C19 | 121.7° | 119.9° |
| C20 | C19 | C18 | 113.7° | 109.5° |
| C20 | C19 | H32 | 108.4° | 109.4° |
| C20 | C19 | H33 | 108.4° | 109.5° |
| N4 | C16 | C15 | 113.9° | 109.5° |
| C16 | N4 | C17 | 126.2° | 120.0° |
| N4 | C16 | H27 | 108.3° | 109.5° |
| N4 | C16 | H28 | 108.3° | 109.5° |
| C16 | N4 | H29 | 116.9° | 120.0° |
| C16 | C15 | C14 | 114.4° | 109.4° |
| C16 | C15 | H25 | 108.2° | 109.5° |
| C16 | C15 | H26 | 108.2° | 109.5° |
| C15 | C16 | H27 | 108.3° | 109.5° |
| C15 | C16 | H28 | 108.4° | 109.5° |
| N4 | C17 | C18 | 117.2° | 120.0° |
| N4 | C17 | O4 | 121.6° | 120.0° |
| C17 | N4 | H29 | 116.9° | 120.0° |
| C15 | C14 | C13 | 114.7° | 109.5° |
| C15 | C14 | H3 | 108.1° | 109.5° |
| C15 | C14 | H4 | 108.2° | 109.5° |
| C14 | C15 | H25 | 108.2° | 109.5° |
| C14 | C15 | H26 | 108.2° | 109.5° |
| C14 | C13 | C12 | 113.8° | 109.5° |
| C13 | C14 | H3 | 108.2° | 109.5° |
| C13 | C14 | H4 | 108.2° | 109.4° |
| C14 | C13 | H17 | 108.4° | 109.4° |
| C14 | C13 | H18 | 108.4° | 109.5° |
| O7 | N3 | C12 | 112.4° | 120.0° |
| N3 | O7 | H48 | 109.5° | 114.0° |
| N3 | C12 | C13 | 112.1° | 109.5° |
| N3 | C12 | H15 | 108.8° | 109.5° |
| N3 | C12 | H16 | 108.8° | 109.4° |
| C19 | C18 | C17 | 114.7° | 109.4° |
| C19 | C18 | H30 | 108.1° | 109.5° |
| C19 | C18 | H31 | 108.2° | 109.5° |
| C18 | C19 | H32 | 108.4° | 109.5° |
| C18 | C19 | H33 | 108.4° | 109.5° |
| C13 | C12 | H15 | 108.8° | 109.5° |
| C13 | C12 | H16 | 108.8° | 109.5° |
| C12 | C13 | H17 | 108.4° | 109.5° |
| C12 | C13 | H18 | 108.4° | 109.5° |
| C18 | C17 | O4 | 121.1° | 120.0° |
| C17 | C18 | H30 | 108.2° | 109.5° |
| C17 | C18 | H31 | 108.1° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H20 | C3 | H21 | 109.5° | 109.4° |
| H22 | C1 | H23 | 109.4° | 109.5° |
| H22 | C1 | H24 | 109.5° | 109.5° |
| H23 | C1 | H24 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.4° | 109.5° |
| H27 | C16 | H28 | 109.5° | 109.4° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H32 | C19 | H33 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.5° | 109.4° |
| H36 | C22 | H37 | 109.5° | 109.5° |
| H38 | C23 | H39 | 109.5° | 109.5° |
| H40 | C24 | H41 | 109.5° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.5° |
| H44 | N6 | H45 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C3 | 3.3° | 180.0° |
| C1 | C2 | N1 | O1 | 179.5° | 179.9° |
| C1 | C2 | N1 | O8 | 178.8° | 0.0° |
| C2 | C1 | H22 | H23 | 120.0° | 119.9° |
| C2 | C1 | H22 | H24 | 120.0° | 120.0° |
| C2 | C1 | H23 | H24 | 120.0° | 120.0° |
| C4 | C3 | N1 | H20 | 120.5° | 120.0° |
| C4 | C3 | N1 | H21 | 120.5° | 120.0° |
| C3 | C4 | C5 | H1 | 120.9° | 120.0° |
| C3 | C4 | C5 | H2 | 120.9° | 120.0° |
| C4 | C3 | N1 | C2 | 115.0° | 75.0° |
| C4 | C3 | N1 | O8 | 67.0° | 105.0° |
| C3 | C4 | C5 | C6 | 46.8° | 180.0° |
| C3 | C4 | H1 | H2 | 117.1° | 119.9° |
| C3 | C4 | C5 | H5 | 74.1° | 60.0° |
| C3 | C4 | C5 | H6 | 167.8° | 60.0° |
| C4 | C3 | H20 | H21 | 118.3° | 120.0° |
| N1 | C3 | C4 | C5 | 60.1° | 180.0° |
| C3 | N1 | C2 | O8 | 177.9° | 180.0° |
| C3 | N1 | C2 | O1 | 176.1° | 0.1° |
| N1 | C3 | C4 | H1 | 60.8° | 59.9° |
| N1 | C3 | C4 | H2 | 179.0° | 60.0° |
| N1 | C3 | H20 | H21 | 118.3° | 120.0° |
| C3 | N1 | O8 | H49 | 177.4° | 180.0° |
| C4 | C5 | C6 | H5 | 120.9° | 120.0° |
| C4 | C5 | C6 | H6 | 121.0° | 120.0° |
| C4 | C5 | C6 | C7 | 135.4° | 180.0° |
| C5 | C4 | H1 | H2 | 117.1° | 120.0° |
| C4 | C5 | H5 | H6 | 117.1° | 120.0° |
| C4 | C5 | C6 | H7 | 104.3° | 60.0° |
| C4 | C5 | C6 | H8 | 15.0° | 60.0° |
| C5 | C4 | C3 | H20 | 60.4° | 60.0° |
| C5 | C4 | C3 | H21 | 179.4° | 60.0° |
| C2 | N1 | C3 | H20 | 124.5° | 45.0° |
| C2 | N1 | C3 | H21 | 5.5° | 165.0° |
| N1 | C2 | C1 | H22 | 179.4° | 90.1° |
| N1 | C2 | C1 | H23 | 59.5° | 150.0° |
| N1 | C2 | C1 | H24 | 60.5° | 29.9° |
| C2 | N1 | O8 | H49 | 0.8° | 0.0° |
| O1 | C2 | N1 | O8 | 1.8° | 180.0° |
| O1 | C2 | C1 | H22 | 0.0° | 90.0° |
| O1 | C2 | C1 | H23 | 120.0° | 29.9° |
| O1 | C2 | C1 | H24 | 120.0° | 150.0° |
| O8 | N1 | C3 | H20 | 53.5° | 135.0° |
| O8 | N1 | C3 | H21 | 172.5° | 15.0° |
| C5 | C6 | C7 | H7 | 120.4° | 120.0° |
| C5 | C6 | C7 | H8 | 120.4° | 120.0° |
| C5 | C6 | C7 | N2 | 70.7° | 180.0° |
| C6 | C5 | C4 | H1 | 167.7° | 60.0° |
| C6 | C5 | C4 | H2 | 74.1° | 60.0° |
| C6 | C5 | H5 | H6 | 117.1° | 120.0° |
| C5 | C6 | H7 | H8 | 118.8° | 120.0° |
| C5 | C6 | C7 | H9 | 169.0° | 60.0° |
| C5 | C6 | C7 | H10 | 49.7° | 60.1° |
| C6 | C7 | N2 | H9 | 120.3° | 120.0° |
| C6 | C7 | N2 | H10 | 120.4° | 120.0° |
| C6 | C7 | N2 | C8 | 164.8° | 180.0° |
| C7 | C6 | C5 | H5 | 14.4° | 60.0° |
| C7 | C6 | C5 | H6 | 103.7° | 60.0° |
| C7 | C6 | H7 | H8 | 118.8° | 120.0° |
| C6 | C7 | H9 | H10 | 118.9° | 120.0° |
| C6 | C7 | N2 | H19 | 15.2° | 0.1° |
| C7 | N2 | C8 | H19 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 114.0° | 180.0° |
| C7 | N2 | C8 | O2 | 60.8° | 0.0° |
| N2 | C7 | C6 | H7 | 49.7° | 60.0° |
| N2 | C7 | C6 | H8 | 168.9° | 60.1° |
| N2 | C7 | H9 | H10 | 118.9° | 120.0° |
| N6 | C25 | C24 | H42 | 120.8° | 120.0° |
| N6 | C25 | C24 | H43 | 120.8° | 120.0° |
| N6 | C25 | C24 | C23 | 132.1° | 180.0° |
| N6 | C25 | C24 | H40 | 107.2° | 60.0° |
| N6 | C25 | C24 | H41 | 11.4° | 60.0° |
| N6 | C25 | H42 | H43 | 117.4° | 120.0° |
| C25 | N6 | H44 | H45 | 120.0° | 123.9° |
| C25 | C24 | C23 | H40 | 120.7° | 120.0° |
| C25 | C24 | C23 | H41 | 120.7° | 120.0° |
| C25 | C24 | C23 | C22 | 149.3° | NaN° |
| C25 | C24 | C23 | H38 | 90.1° | 60.0° |
| C25 | C24 | C23 | H39 | 28.7° | 60.0° |
| C25 | C24 | H40 | H41 | 117.8° | 120.0° |
| C24 | C25 | H42 | H43 | 117.5° | 120.0° |
| C24 | C25 | N6 | H44 | 180.0° | 56.1° |
| C24 | C25 | N6 | H45 | 60.0° | 180.0° |
| C24 | C23 | C22 | H38 | 120.6° | 120.0° |
| C24 | C23 | C22 | H39 | 120.6° | 120.0° |
| C24 | C23 | C22 | C21 | 164.2° | 180.0° |
| C24 | C23 | C22 | H36 | 43.2° | 60.0° |
| C24 | C23 | C22 | H37 | 74.8° | 60.0° |
| C24 | C23 | H38 | H39 | 118.1° | 120.0° |
| C23 | C24 | H40 | H41 | 117.8° | 120.0° |
| C23 | C24 | C25 | H42 | 11.3° | 60.0° |
| C23 | C24 | C25 | H43 | 107.1° | 60.0° |
| N2 | C8 | C9 | O2 | 174.8° | 180.0° |
| N2 | C8 | C9 | C10 | 92.0° | 180.0° |
| C8 | N2 | C7 | H9 | 44.4° | 60.0° |
| C8 | N2 | C7 | H10 | 74.9° | 60.0° |
| N2 | C8 | C9 | H11 | 28.5° | 60.0° |
| N2 | C8 | C9 | H12 | 147.6° | 60.0° |
| C23 | C22 | C21 | H36 | 121.0° | 120.0° |
| C23 | C22 | C21 | H37 | 121.0° | 120.0° |
| C23 | C22 | C21 | N5 | 86.8° | 180.0° |
| C23 | C22 | C21 | H34 | 33.7° | 60.0° |
| C23 | C22 | C21 | H35 | 152.7° | 60.0° |
| C23 | C22 | H36 | H37 | 116.9° | 120.0° |
| C22 | C23 | H38 | H39 | 118.1° | 120.0° |
| C22 | C23 | C24 | H40 | 28.5° | 60.0° |
| C22 | C23 | C24 | H41 | 90.0° | 60.0° |
| C22 | C21 | N5 | H34 | 120.5° | 120.0° |
| C22 | C21 | N5 | H35 | 120.5° | 120.0° |
| C22 | C21 | N5 | O6 | 9.4° | 105.0° |
| C22 | C21 | N5 | C20 | 167.9° | 75.0° |
| C22 | C21 | H34 | H35 | 118.4° | 120.0° |
| C21 | C22 | H36 | H37 | 116.9° | 120.0° |
| C21 | C22 | C23 | H38 | 75.2° | 60.0° |
| C21 | C22 | C23 | H39 | 43.6° | 60.0° |
| C21 | N5 | O6 | C20 | 177.4° | 180.0° |
| C21 | N5 | C20 | O5 | 67.3° | 0.0° |
| C21 | N5 | C20 | C19 | 114.5° | 180.0° |
| N5 | C21 | H34 | H35 | 118.4° | 120.0° |
| N5 | C21 | C22 | H36 | 152.2° | 60.0° |
| N5 | C21 | C22 | H37 | 34.2° | 60.0° |
| C21 | N5 | O6 | H47 | 180.0° | 0.0° |
| C8 | C9 | C10 | H11 | 120.4° | 120.0° |
| C8 | C9 | C10 | H12 | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 150.6° | 180.0° |
| C8 | C9 | H11 | H12 | 118.8° | 120.0° |
| C8 | C9 | C10 | H13 | 30.3° | 60.0° |
| C8 | C9 | C10 | H14 | 89.2° | 60.0° |
| C9 | C8 | N2 | H19 | 66.0° | 0.1° |
| O2 | C8 | C9 | C10 | 93.2° | 0.0° |
| O2 | C8 | C9 | H11 | 146.4° | 120.0° |
| O2 | C8 | C9 | H12 | 27.2° | 120.0° |
| O2 | C8 | N2 | H19 | 119.2° | 179.9° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | O3 | 99.5° | 0.0° |
| C9 | C10 | C11 | N3 | 78.4° | 180.0° |
| C10 | C9 | H11 | H12 | 118.7° | 120.0° |
| C9 | C10 | H13 | H14 | 119.3° | 120.0° |
| C10 | C11 | O3 | N3 | 177.7° | 180.0° |
| C10 | C11 | N3 | O7 | 8.3° | 0.0° |
| C10 | C11 | N3 | C12 | 171.5° | 180.0° |
| C11 | C10 | C9 | H11 | 89.0° | 60.0° |
| C11 | C10 | C9 | H12 | 30.1° | 60.0° |
| C11 | C10 | H13 | H14 | 119.3° | 119.9° |
| O3 | C11 | N3 | O7 | 169.5° | 180.0° |
| O3 | C11 | N3 | C12 | 10.7° | 0.0° |
| O3 | C11 | C10 | H13 | 140.3° | 120.0° |
| O3 | C11 | C10 | H14 | 20.8° | 120.0° |
| O6 | N5 | C20 | O5 | 109.9° | 180.0° |
| O6 | N5 | C20 | C19 | 68.3° | 0.0° |
| O6 | N5 | C21 | H34 | 111.1° | 15.0° |
| O6 | N5 | C21 | H35 | 130.0° | 135.0° |
| N5 | C20 | O5 | C19 | 178.1° | 180.0° |
| N5 | C20 | C19 | C18 | 178.8° | 180.0° |
| N5 | C20 | C19 | H32 | 58.2° | 60.0° |
| N5 | C20 | C19 | H33 | 60.5° | 60.0° |
| C20 | N5 | C21 | H34 | 71.5° | 165.0° |
| C20 | N5 | C21 | H35 | 47.4° | 45.0° |
| C20 | N5 | O6 | H47 | 2.6° | 180.0° |
| C11 | N3 | O7 | C12 | 179.8° | 180.0° |
| C11 | N3 | C12 | C13 | 113.7° | 75.0° |
| N3 | C11 | C10 | H13 | 41.8° | 59.9° |
| N3 | C11 | C10 | H14 | 161.3° | 60.0° |
| C11 | N3 | C12 | H15 | 125.9° | 45.0° |
| C11 | N3 | C12 | H16 | 6.7° | 165.0° |
| C11 | N3 | O7 | H48 | 180.0° | 180.0° |
| O5 | C20 | C19 | C18 | 0.6° | 0.0° |
| O5 | C20 | C19 | H32 | 120.0° | 120.0° |
| O5 | C20 | C19 | H33 | 121.3° | 120.0° |
| C20 | C19 | C18 | H32 | 120.6° | 120.0° |
| C20 | C19 | C18 | H33 | 120.6° | 120.0° |
| C20 | C19 | C18 | C17 | 115.8° | 180.0° |
| C20 | C19 | C18 | H30 | 4.9° | 60.0° |
| C20 | C19 | C18 | H31 | 123.4° | 60.0° |
| C20 | C19 | H32 | H33 | 118.0° | 120.0° |
| N4 | C16 | C15 | H27 | 120.6° | 120.0° |
| N4 | C16 | C15 | H28 | 120.7° | 120.0° |
| C16 | N4 | C17 | H29 | 180.0° | 180.0° |
| N4 | C16 | C15 | C14 | 76.3° | 180.0° |
| C16 | N4 | C17 | C18 | 155.2° | 180.0° |
| C16 | N4 | C17 | O4 | 21.4° | 0.1° |
| N4 | C16 | C15 | H25 | 163.0° | 60.0° |
| N4 | C16 | C15 | H26 | 44.5° | 60.0° |
| N4 | C16 | H27 | H28 | 117.9° | 120.0° |
| C15 | C16 | N4 | C17 | 57.4° | 180.0° |
| C16 | C15 | C14 | H25 | 120.7° | 120.0° |
| C16 | C15 | C14 | H26 | 120.7° | 120.0° |
| C16 | C15 | C14 | C13 | 128.3° | 180.0° |
| C16 | C15 | C14 | H3 | 7.5° | 60.0° |
| C16 | C15 | C14 | H4 | 110.9° | 60.0° |
| C16 | C15 | H25 | H26 | 117.8° | 120.0° |
| C15 | C16 | H27 | H28 | 118.0° | 120.0° |
| C15 | C16 | N4 | H29 | 122.6° | 0.0° |
| N4 | C17 | C18 | C19 | 50.5° | 180.0° |
| N4 | C17 | C18 | O4 | 176.6° | 179.9° |
| C17 | N4 | C16 | H27 | 178.0° | 60.0° |
| C17 | N4 | C16 | H28 | 63.3° | 59.9° |
| N4 | C17 | C18 | H30 | 70.2° | 60.0° |
| N4 | C17 | C18 | H31 | 171.3° | 60.0° |
| C15 | C14 | C13 | H3 | 120.7° | 120.1° |
| C15 | C14 | C13 | H4 | 120.8° | 120.0° |
| C15 | C14 | C13 | C12 | 139.6° | 180.0° |
| C15 | C14 | H3 | H4 | 117.6° | 120.0° |
| C15 | C14 | C13 | H17 | 18.9° | 60.0° |
| C15 | C14 | C13 | H18 | 99.8° | 59.9° |
| C14 | C15 | H25 | H26 | 117.7° | 120.0° |
| C14 | C15 | C16 | H27 | 44.4° | 60.0° |
| C14 | C15 | C16 | H28 | 163.1° | 60.0° |
| C14 | C13 | C12 | N3 | 77.6° | 179.9° |
| C14 | C13 | C12 | H17 | 120.7° | 119.9° |
| C14 | C13 | C12 | H18 | 120.6° | 120.0° |
| C13 | C14 | H3 | H4 | 117.6° | 119.9° |
| C14 | C13 | C12 | H15 | 162.0° | 60.1° |
| C14 | C13 | C12 | H16 | 42.8° | 60.0° |
| C14 | C13 | H17 | H18 | 118.0° | 120.0° |
| C13 | C14 | C15 | H25 | 111.0° | 60.0° |
| C13 | C14 | C15 | H26 | 7.5° | 60.1° |
| O7 | N3 | C12 | C13 | 66.5° | 105.0° |
| O7 | N3 | C12 | H15 | 53.9° | 135.0° |
| O7 | N3 | C12 | H16 | 173.1° | 15.0° |
| N3 | C12 | C13 | H15 | 120.4° | 120.0° |
| N3 | C12 | C13 | H16 | 120.4° | 120.0° |
| N3 | C12 | H15 | H16 | 118.8° | 120.0° |
| N3 | C12 | C13 | H17 | 161.7° | 60.0° |
| N3 | C12 | C13 | H18 | 43.0° | 60.1° |
| C12 | N3 | O7 | H48 | 0.2° | 0.0° |
| C19 | C18 | C17 | H30 | 120.8° | 120.0° |
| C19 | C18 | C17 | H31 | 120.8° | 120.0° |
| C19 | C18 | C17 | O4 | 132.9° | 0.1° |
| C19 | C18 | H30 | H31 | 117.6° | 120.0° |
| C18 | C19 | H32 | H33 | 118.1° | 120.0° |
| C12 | C13 | C14 | H3 | 99.7° | 59.9° |
| C12 | C13 | C14 | H4 | 18.8° | 60.0° |
| C13 | C12 | H15 | H16 | 118.8° | 120.0° |
| C12 | C13 | H17 | H18 | 118.0° | 120.1° |
| C18 | C17 | N4 | H29 | 24.8° | 0.0° |
| C17 | C18 | H30 | H31 | 117.6° | 120.0° |
| C17 | C18 | C19 | H32 | 123.5° | 60.0° |
| C17 | C18 | C19 | H33 | 4.8° | 60.0° |
| O4 | C17 | N4 | H29 | 158.6° | 179.9° |
| O4 | C17 | C18 | H30 | 106.4° | 120.1° |
| O4 | C17 | C18 | H31 | 12.1° | 119.9° |
| H1 | C4 | C5 | H5 | 46.8° | 60.0° |
| H1 | C4 | C5 | H6 | 71.3° | 180.0° |
| H1 | C4 | C3 | H20 | 178.6° | NaN° |
| H1 | C4 | C3 | H21 | 59.7° | 60.1° |
| H2 | C4 | C5 | H5 | 165.0° | 180.0° |
| H2 | C4 | C5 | H6 | 46.9° | 60.0° |
| H2 | C4 | C3 | H20 | 60.4° | 60.1° |
| H2 | C4 | C3 | H21 | 58.5° | 180.0° |
| H3 | C14 | C13 | H17 | 139.6° | 60.0° |
| H3 | C14 | C13 | H18 | 20.9° | 180.0° |
| H3 | C14 | C15 | H25 | 128.3° | 180.0° |
| H3 | C14 | C15 | H26 | 113.2° | 59.9° |
| H4 | C14 | C13 | H17 | 101.9° | 180.0° |
| H4 | C14 | C13 | H18 | 139.4° | 60.0° |
| H4 | C14 | C15 | H25 | 9.8° | 60.0° |
| H4 | C14 | C15 | H26 | 128.3° | NaN° |
| H5 | C5 | C6 | H7 | 134.8° | 180.0° |
| H5 | C5 | C6 | H8 | 106.0° | 60.0° |
| H6 | C5 | C6 | H7 | 16.7° | 60.0° |
| H6 | C5 | C6 | H8 | 135.9° | 180.0° |
| H7 | C6 | C7 | H9 | 70.6° | 180.0° |
| H7 | C6 | C7 | H10 | 170.1° | 60.0° |
| H8 | C6 | C7 | H9 | 48.6° | 60.0° |
| H8 | C6 | C7 | H10 | 70.7° | 180.0° |
| H9 | C7 | N2 | H19 | 135.6° | 119.9° |
| H10 | C7 | N2 | H19 | 105.1° | 120.0° |
| H11 | C9 | C10 | H13 | 150.8° | 60.0° |
| H11 | C9 | C10 | H14 | 31.2° | 180.0° |
| H12 | C9 | C10 | H13 | 90.1° | 180.0° |
| H12 | C9 | C10 | H14 | 150.4° | 60.0° |
| H15 | C12 | C13 | H17 | 41.3° | NaN° |
| H15 | C12 | C13 | H18 | 77.4° | 60.0° |
| H16 | C12 | C13 | H17 | 77.9° | 60.0° |
| H16 | C12 | C13 | H18 | 163.4° | 180.0° |
| H22 | C1 | H23 | H24 | 120.0° | 120.1° |
| H25 | C15 | C16 | H27 | 76.3° | 180.0° |
| H25 | C15 | C16 | H28 | 42.3° | 60.0° |
| H26 | C15 | C16 | H27 | 165.1° | 60.0° |
| H26 | C15 | C16 | H28 | 76.2° | 180.0° |
| H27 | C16 | N4 | H29 | 2.0° | 120.0° |
| H28 | C16 | N4 | H29 | 116.7° | 120.1° |
| H30 | C18 | C19 | H32 | 115.7° | 180.0° |
| H30 | C18 | C19 | H33 | 125.5° | 60.0° |
| H31 | C18 | C19 | H32 | 2.8° | 60.0° |
| H31 | C18 | C19 | H33 | 116.0° | NaN° |
| H34 | C21 | C22 | H36 | 87.3° | 180.0° |
| H34 | C21 | C22 | H37 | 154.7° | 60.0° |
| H35 | C21 | C22 | H36 | 31.7° | 60.0° |
| H35 | C21 | C22 | H37 | 86.3° | 180.0° |
| H36 | C22 | C23 | H38 | 163.8° | 180.0° |
| H36 | C22 | C23 | H39 | 77.4° | 60.0° |
| H37 | C22 | C23 | H38 | 45.8° | 60.0° |
| H37 | C22 | C23 | H39 | 164.6° | 180.0° |
| H38 | C23 | C24 | H40 | 149.2° | 180.0° |
| H38 | C23 | C24 | H41 | 30.6° | 60.0° |
| H39 | C23 | C24 | H40 | 92.1° | 60.0° |
| H39 | C23 | C24 | H41 | 149.4° | 180.0° |
| H40 | C24 | C25 | H42 | 132.0° | 180.0° |
| H40 | C24 | C25 | H43 | 13.7° | 60.0° |
| H41 | C24 | C25 | H42 | 109.4° | 60.0° |
| H41 | C24 | C25 | H43 | 132.2° | 180.0° |
| H42 | C25 | N6 | H44 | 59.2° | 63.9° |
| H42 | C25 | N6 | H45 | 60.8° | 60.0° |
| H43 | C25 | N6 | H44 | 59.2° | 176.1° |
| H43 | C25 | N6 | H45 | 179.1° | 60.0° |
