XKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C19 | sing | 1.40Å | 1.33Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | F1 | sing | 1.40Å | 1.37Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| O4 | C22 | doub | 1.21Å | 1.23Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C22 | N3 | sing | 1.35Å | 1.33Å | |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C23 | N3 | sing | 1.47Å | 1.45Å | |
| C16 | C21 | sing | 1.53Å | 1.54Å | |
| C16 | N2 | sing | 1.47Å | 1.46Å | |
| C21 | O3 | sing | 1.43Å | 1.42Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| C5 | C2 | sing | 1.53Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| C15 | O5 | doub | 1.21Å | 1.23Å | |
| C15 | C8 | sing | 1.51Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.51Å | 1.54Å | |
| C | N1 | sing | 1.35Å | 1.35Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| N | C1 | sing | 1.46Å | 1.45Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| N1 | C11 | sing | 1.48Å | 1.47Å | |
| C9 | C14 | sing | 1.55Å | 1.53Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| O1 | C6 | sing | 1.35Å | 1.33Å | |
| O1 | C7 | sing | 1.45Å | 1.45Å | |
| C14 | C13 | sing | 1.55Å | 1.51Å | |
| C6 | O2 | doub | 1.22Å | 1.21Å | |
| C11 | C10 | sing | 1.55Å | 1.52Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C10 | C12 | sing | 1.54Å | 1.54Å | |
| N3 | H36 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| N2 | H26 | sing | 0.97Å | 1.00Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| O3 | H35 | sing | 0.97Å | 0.95Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C19 | C20 | 110.9° | 109.5° |
| F | C19 | F1 | 106.7° | 109.5° |
| F | C19 | C18 | 109.1° | 109.5° |
| C20 | C19 | F1 | 108.7° | 109.4° |
| C20 | C19 | C18 | 112.5° | 109.4° |
| C19 | C20 | H31 | 109.5° | 109.5° |
| C19 | C20 | H32 | 109.5° | 109.4° |
| C19 | C20 | H33 | 109.5° | 109.5° |
| F1 | C19 | C18 | 108.6° | 109.5° |
| C19 | C18 | C17 | 113.9° | 109.4° |
| C19 | C18 | H29 | 108.4° | 109.5° |
| C19 | C18 | H30 | 108.4° | 109.5° |
| O4 | C22 | N3 | 123.4° | 120.0° |
| O4 | C22 | C21 | 119.8° | 120.0° |
| C18 | C17 | C16 | 112.5° | 109.4° |
| C18 | C17 | H27 | 108.7° | 109.4° |
| C18 | C17 | H28 | 108.7° | 109.4° |
| C17 | C18 | H29 | 108.3° | 109.4° |
| C17 | C18 | H30 | 108.4° | 109.4° |
| C17 | C16 | C21 | 113.8° | 109.4° |
| C17 | C16 | N2 | 109.4° | 109.5° |
| C16 | C17 | H27 | 108.7° | 109.5° |
| C16 | C17 | H28 | 108.7° | 109.5° |
| C17 | C16 | H4 | 107.8° | 109.5° |
| N3 | C22 | C21 | 116.7° | 119.9° |
| C22 | N3 | C23 | 122.3° | 120.0° |
| C22 | N3 | H36 | 118.8° | 120.1° |
| C22 | C21 | C16 | 113.2° | 109.4° |
| C22 | C21 | O3 | 110.5° | 109.5° |
| C22 | C21 | H34 | 107.6° | 109.4° |
| C23 | N3 | H36 | 118.8° | 120.0° |
| N3 | C23 | H39 | 109.5° | 109.5° |
| N3 | C23 | H38 | 109.5° | 109.5° |
| N3 | C23 | H37 | 109.5° | 109.5° |
| C21 | C16 | N2 | 109.4° | 109.4° |
| C16 | C21 | O3 | 109.0° | 109.5° |
| C16 | C21 | H34 | 107.4° | 109.5° |
| C21 | C16 | H4 | 107.6° | 109.5° |
| C16 | N2 | C15 | 122.7° | 120.0° |
| C16 | N2 | H26 | 118.6° | 120.0° |
| N2 | C16 | H4 | 108.7° | 109.5° |
| O3 | C21 | H34 | 109.0° | 109.5° |
| C21 | O3 | H35 | 109.5° | 114.0° |
| N2 | C15 | O5 | 123.3° | 120.0° |
| N2 | C15 | C8 | 115.3° | 120.0° |
| C15 | N2 | H26 | 118.6° | 120.0° |
| C5 | C2 | C4 | 108.9° | 109.5° |
| C5 | C2 | C1 | 111.8° | 109.5° |
| C5 | C2 | C3 | 108.7° | 109.5° |
| C2 | C5 | H13 | 109.5° | 109.4° |
| C2 | C5 | H11 | 109.5° | 109.5° |
| C2 | C5 | H12 | 109.5° | 109.5° |
| O | C | C1 | 119.3° | 120.0° |
| O | C | N1 | 121.5° | 120.0° |
| O5 | C15 | C8 | 121.2° | 120.0° |
| C15 | C8 | N1 | 111.2° | 109.9° |
| C15 | C8 | C9 | 111.4° | 109.9° |
| C15 | C8 | H1 | 109.9° | 110.0° |
| C4 | C2 | C1 | 109.4° | 109.5° |
| C4 | C2 | C3 | 108.9° | 109.4° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C2 | C4 | H10 | 109.4° | 109.4° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| C1 | C2 | C3 | 109.0° | 109.5° |
| C2 | C1 | C | 114.0° | 109.4° |
| C2 | C1 | N | 112.7° | 109.5° |
| C2 | C1 | H | 106.9° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C1 | C | N1 | 119.2° | 120.0° |
| C | C1 | N | 107.6° | 109.5° |
| C | C1 | H | 107.2° | 109.5° |
| C | N1 | C8 | 119.1° | 127.0° |
| C | N1 | C11 | 128.1° | 127.0° |
| N1 | C8 | C9 | 103.8° | 107.2° |
| C8 | N1 | C11 | 112.9° | 106.0° |
| N1 | C8 | H1 | 110.9° | 109.9° |
| C8 | C9 | C14 | 115.1° | 108.6° |
| C8 | C9 | C10 | 105.8° | 104.9° |
| C9 | C8 | H1 | 109.7° | 109.8° |
| C8 | C9 | H2 | 110.4° | 112.6° |
| C1 | N | C6 | 121.2° | 120.0° |
| N | C1 | H | 108.2° | 109.5° |
| C1 | N | H14 | 119.4° | 120.0° |
| N | C6 | O1 | 110.3° | 120.0° |
| N | C6 | O2 | 125.2° | 120.0° |
| C6 | N | H14 | 119.4° | 120.0° |
| N1 | C11 | C10 | 103.4° | 103.5° |
| N1 | C11 | H18 | 111.0° | 110.6° |
| N1 | C11 | H19 | 110.9° | 110.6° |
| C14 | C9 | C10 | 104.1° | 104.3° |
| C9 | C14 | C13 | 104.8° | 103.2° |
| C14 | C9 | H2 | 110.6° | 112.6° |
| C9 | C14 | H25 | 110.6° | 110.6° |
| C9 | C14 | H24 | 110.6° | 110.7° |
| C9 | C10 | C11 | 103.8° | 102.9° |
| C9 | C10 | C12 | 105.7° | 106.7° |
| C9 | C10 | H3 | 110.9° | 112.5° |
| C10 | C9 | H2 | 110.5° | 113.3° |
| C6 | O1 | C7 | 115.5° | 117.0° |
| O1 | C6 | O2 | 124.4° | 120.0° |
| O1 | C7 | H17 | 109.5° | 109.5° |
| O1 | C7 | H16 | 109.5° | 109.5° |
| O1 | C7 | H15 | 109.4° | 109.5° |
| C14 | C13 | C12 | 108.4° | 104.2° |
| C14 | C13 | H23 | 109.7° | 110.5° |
| C14 | C13 | H22 | 109.7° | 110.6° |
| C13 | C14 | H25 | 110.6° | 110.7° |
| C13 | C14 | H24 | 110.6° | 110.7° |
| C11 | C10 | C12 | 113.9° | 109.1° |
| C11 | C10 | H3 | 111.2° | 112.8° |
| C10 | C11 | H18 | 111.0° | 110.6° |
| C10 | C11 | H19 | 111.0° | 110.6° |
| C13 | C12 | C10 | 105.8° | 106.7° |
| C12 | C13 | H23 | 109.7° | 110.5° |
| C12 | C13 | H22 | 109.8° | 110.5° |
| C13 | C12 | H20 | 110.4° | 110.0° |
| C13 | C12 | H21 | 110.4° | 110.0° |
| C12 | C10 | H3 | 110.9° | 112.3° |
| C10 | C12 | H20 | 110.4° | 110.0° |
| C10 | C12 | H21 | 110.4° | 110.0° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H10 | C4 | H8 | 109.4° | 109.5° |
| H13 | C5 | H11 | 109.5° | 109.5° |
| H13 | C5 | H12 | 109.4° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H17 | C7 | H16 | 109.5° | 109.5° |
| H17 | C7 | H15 | 109.5° | 109.5° |
| H16 | C7 | H15 | 109.5° | 109.5° |
| H23 | C13 | H22 | 109.5° | 110.4° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H31 | C20 | H32 | 109.5° | 109.4° |
| H31 | C20 | H33 | 109.5° | 109.5° |
| H32 | C20 | H33 | 109.4° | 109.5° |
| H39 | C23 | H38 | 109.5° | 109.5° |
| H39 | C23 | H37 | 109.4° | 109.4° |
| H38 | C23 | H37 | 109.5° | 109.4° |
| H29 | C18 | H30 | 109.4° | 109.5° |
| H25 | C14 | H24 | 109.5° | 110.7° |
| H20 | C12 | H21 | 109.5° | 110.0° |
| H18 | C11 | H19 | 109.5° | 110.7° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H7 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C19 | C20 | F1 | 117.0° | 120.0° |
| F | C19 | C20 | C18 | 122.6° | 120.0° |
| F | C19 | F1 | C18 | 117.5° | 120.0° |
| F | C19 | C18 | C17 | 46.5° | 60.0° |
| F | C19 | C20 | H31 | 180.0° | 180.0° |
| F | C19 | C20 | H32 | 60.0° | 60.0° |
| F | C19 | C20 | H33 | 60.0° | 60.0° |
| F | C19 | C18 | H29 | 167.2° | 180.0° |
| F | C19 | C18 | H30 | 74.1° | 60.0° |
| C20 | C19 | F1 | C18 | 122.8° | 119.9° |
| C20 | C19 | C18 | C17 | 170.1° | 180.0° |
| C19 | C20 | H31 | H32 | 120.0° | 120.0° |
| C19 | C20 | H31 | H33 | 120.0° | 120.0° |
| C19 | C20 | H32 | H33 | 120.0° | 120.0° |
| C20 | C19 | C18 | H29 | 69.2° | 60.0° |
| C20 | C19 | C18 | H30 | 49.5° | 60.1° |
| F1 | C19 | C18 | C17 | 69.4° | 60.0° |
| F1 | C19 | C20 | H31 | 63.0° | 60.0° |
| F1 | C19 | C20 | H32 | 57.0° | 180.0° |
| F1 | C19 | C20 | H33 | 177.0° | 60.0° |
| F1 | C19 | C18 | H29 | 51.2° | 60.0° |
| F1 | C19 | C18 | H30 | 169.9° | 180.0° |
| C19 | C18 | C17 | H29 | 120.7° | 120.1° |
| C19 | C18 | C17 | H30 | 120.7° | 120.0° |
| C19 | C18 | C17 | C16 | 168.7° | 180.0° |
| C19 | C18 | C17 | H27 | 70.9° | 59.9° |
| C19 | C18 | C17 | H28 | 48.2° | 60.1° |
| C18 | C19 | C20 | H31 | 57.4° | 60.0° |
| C18 | C19 | C20 | H32 | 177.4° | 60.0° |
| C18 | C19 | C20 | H33 | 62.6° | 180.0° |
| C19 | C18 | H29 | H30 | 118.0° | 120.1° |
| O4 | C22 | N3 | C21 | 178.8° | 180.0° |
| O4 | C22 | N3 | C23 | 11.0° | 5.3° |
| O4 | C22 | C21 | C16 | 66.8° | 69.0° |
| O4 | C22 | C21 | O3 | 170.6° | 171.0° |
| O4 | C22 | N3 | H36 | 169.0° | 174.7° |
| O4 | C22 | C21 | H34 | 51.7° | 50.9° |
| C18 | C17 | C16 | H27 | 120.4° | 120.0° |
| C18 | C17 | C16 | H28 | 120.5° | 119.9° |
| C18 | C17 | C16 | C21 | 165.6° | 178.5° |
| C18 | C17 | C16 | N2 | 71.8° | 61.6° |
| C18 | C17 | H27 | H28 | 118.6° | 120.0° |
| C18 | C17 | C16 | H4 | 46.3° | 58.5° |
| C17 | C18 | H29 | H30 | 118.0° | 119.9° |
| C17 | C16 | C21 | C22 | 71.3° | 66.2° |
| C17 | C16 | C21 | N2 | 122.7° | 120.0° |
| C17 | C16 | C21 | H4 | 119.4° | 120.0° |
| C17 | C16 | N2 | H4 | 117.5° | 120.0° |
| C17 | C16 | C21 | O3 | 165.2° | 173.8° |
| C17 | C16 | N2 | C15 | 123.9° | 155.0° |
| C16 | C17 | H27 | H28 | 118.6° | 120.1° |
| C17 | C16 | C21 | H34 | 47.3° | 53.7° |
| C17 | C16 | N2 | H26 | 56.1° | 25.0° |
| C16 | C17 | C18 | H29 | 48.0° | 59.9° |
| C16 | C17 | C18 | H30 | 70.7° | 60.0° |
| C22 | N3 | C23 | H36 | 180.0° | 180.0° |
| N3 | C22 | C21 | C16 | 112.0° | 111.0° |
| N3 | C22 | C21 | O3 | 10.6° | 9.0° |
| N3 | C22 | C21 | H34 | 129.5° | 129.1° |
| C22 | N3 | C23 | H39 | 180.0° | 180.0° |
| C22 | N3 | C23 | H38 | 60.0° | 60.0° |
| C22 | N3 | C23 | H37 | 60.0° | 60.0° |
| C21 | C22 | N3 | C23 | 167.7° | 174.7° |
| C22 | C21 | C16 | O3 | 123.4° | 120.0° |
| C22 | C21 | C16 | H34 | 118.7° | 120.0° |
| C22 | C21 | C16 | N2 | 165.9° | 173.8° |
| C22 | C21 | O3 | H34 | 118.1° | 120.0° |
| C21 | C22 | N3 | H36 | 12.2° | 5.3° |
| C22 | C21 | C16 | H4 | 48.0° | 53.8° |
| C22 | C21 | O3 | H35 | 180.0° | 180.0° |
| N3 | C23 | H39 | H38 | 120.0° | 120.0° |
| N3 | C23 | H39 | H37 | 120.0° | 120.0° |
| N3 | C23 | H38 | H37 | 120.0° | 120.0° |
| C21 | C16 | N2 | H4 | 117.2° | 120.0° |
| C16 | C21 | O3 | H34 | 116.9° | 120.0° |
| C21 | C16 | N2 | C15 | 110.8° | 85.0° |
| C21 | C16 | C17 | H27 | 45.1° | 61.5° |
| C21 | C16 | C17 | H28 | 74.0° | 58.5° |
| C21 | C16 | N2 | H26 | 69.2° | 95.0° |
| C16 | C21 | O3 | H35 | 54.9° | 60.0° |
| N2 | C16 | C21 | O3 | 42.5° | 53.8° |
| C16 | N2 | C15 | H26 | 180.0° | 180.0° |
| C16 | N2 | C15 | O5 | 14.5° | 0.0° |
| C16 | N2 | C15 | C8 | 168.9° | 180.0° |
| N2 | C16 | C17 | H27 | 167.8° | 58.4° |
| N2 | C16 | C17 | H28 | 48.7° | 178.5° |
| N2 | C16 | C21 | H34 | 75.4° | 66.3° |
| O3 | C21 | C16 | H4 | 75.4° | 66.2° |
| N2 | C15 | O5 | C8 | 176.3° | 180.0° |
| N2 | C15 | C8 | N1 | 139.4° | 161.5° |
| N2 | C15 | C8 | C9 | 105.4° | 80.8° |
| N2 | C15 | C8 | H1 | 16.3° | 40.3° |
| C15 | N2 | C16 | H4 | 6.4° | 35.0° |
| C5 | C2 | C4 | C1 | 122.5° | 120.0° |
| C5 | C2 | C4 | C3 | 118.4° | 120.0° |
| C5 | C2 | C1 | C3 | 120.3° | 120.0° |
| C5 | C2 | C1 | C | 63.0° | 58.3° |
| C5 | C2 | C1 | N | 60.1° | 178.3° |
| C5 | C2 | C4 | H9 | 180.0° | 60.0° |
| C5 | C2 | C4 | H10 | 60.0° | 180.0° |
| C5 | C2 | C4 | H8 | 60.0° | 60.0° |
| C2 | C5 | H13 | H11 | 120.0° | 120.0° |
| C2 | C5 | H13 | H12 | 120.0° | 120.0° |
| C2 | C5 | H11 | H12 | 120.0° | 120.0° |
| C5 | C2 | C1 | H | 178.7° | 61.6° |
| C5 | C2 | C3 | H7 | 180.0° | 60.0° |
| C5 | C2 | C3 | H6 | 60.0° | 180.0° |
| C5 | C2 | C3 | H5 | 60.0° | 60.0° |
| O | C | C1 | C2 | 63.5° | 88.2° |
| O | C | C1 | N1 | 178.6° | 180.0° |
| O | C | N1 | C8 | 3.9° | 4.7° |
| O | C | C1 | N | 62.3° | 31.8° |
| O | C | N1 | C11 | 177.5° | 174.9° |
| O | C | C1 | H | 178.4° | 151.9° |
| O5 | C15 | C8 | N1 | 37.2° | 18.5° |
| O5 | C15 | C8 | C9 | 78.0° | 99.2° |
| O5 | C15 | C8 | H1 | 160.3° | 139.7° |
| O5 | C15 | N2 | H26 | 165.4° | 180.0° |
| C15 | C8 | N1 | C | 63.4° | 34.7° |
| C15 | C8 | N1 | C9 | 119.8° | 119.4° |
| C15 | C8 | N1 | H1 | 122.5° | 121.2° |
| C15 | C8 | C9 | H1 | 121.8° | 121.2° |
| C15 | C8 | N1 | C11 | 115.4° | 145.6° |
| C15 | C8 | C9 | C14 | 110.1° | 127.0° |
| C15 | C8 | C9 | C10 | 135.6° | 121.9° |
| C8 | C15 | N2 | H26 | 11.1° | 0.0° |
| C15 | C8 | C9 | H2 | 16.0° | 1.7° |
| C4 | C2 | C1 | C3 | 119.0° | 120.0° |
| C4 | C2 | C1 | C | 57.7° | 61.7° |
| C4 | C2 | C1 | N | 179.2° | 58.3° |
| C2 | C4 | H9 | H10 | 120.0° | 120.0° |
| C2 | C4 | H9 | H8 | 120.0° | 120.0° |
| C2 | C4 | H10 | H8 | 120.0° | 120.0° |
| C4 | C2 | C5 | H13 | 180.0° | 64.4° |
| C4 | C2 | C5 | H11 | 60.0° | 175.6° |
| C4 | C2 | C5 | H12 | 60.0° | 55.6° |
| C4 | C2 | C1 | H | 60.5° | 178.3° |
| C4 | C2 | C3 | H7 | 61.5° | 180.0° |
| C4 | C2 | C3 | H6 | 178.5° | 60.0° |
| C4 | C2 | C3 | H5 | 58.5° | 60.0° |
| C2 | C1 | C | N | 125.8° | 120.0° |
| C2 | C1 | C | H | 118.1° | 119.9° |
| C2 | C1 | C | N1 | 115.1° | 91.8° |
| C2 | C1 | N | H | 117.9° | 120.0° |
| C2 | C1 | N | C6 | 127.0° | 85.0° |
| C1 | C2 | C4 | H9 | 57.5° | 179.9° |
| C1 | C2 | C4 | H10 | 177.5° | 60.0° |
| C1 | C2 | C4 | H8 | 62.5° | 60.0° |
| C1 | C2 | C5 | H13 | 59.0° | 55.7° |
| C1 | C2 | C5 | H11 | 61.0° | 64.3° |
| C1 | C2 | C5 | H12 | 178.9° | 175.7° |
| C1 | C2 | C3 | H7 | 57.8° | 60.0° |
| C1 | C2 | C3 | H6 | 62.2° | 59.9° |
| C1 | C2 | C3 | H5 | 177.8° | 180.0° |
| C2 | C1 | N | H14 | 53.0° | 94.9° |
| C3 | C2 | C1 | C | 176.7° | 178.3° |
| C3 | C2 | C1 | N | 60.2° | 61.7° |
| C3 | C2 | C4 | H9 | 61.5° | 60.0° |
| C3 | C2 | C4 | H10 | 58.5° | 60.0° |
| C3 | C2 | C4 | H8 | 178.4° | 180.0° |
| C3 | C2 | C5 | H13 | 61.4° | 175.7° |
| C3 | C2 | C5 | H11 | 178.6° | 55.7° |
| C3 | C2 | C5 | H12 | 58.5° | 64.3° |
| C3 | C2 | C1 | H | 58.5° | 58.4° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.1° |
| C2 | C3 | H6 | H5 | 120.0° | 120.1° |
| C1 | C | N1 | C8 | 174.6° | 175.3° |
| C | C1 | N | H | 115.5° | 120.0° |
| C | C1 | N | C6 | 106.5° | 155.0° |
| C1 | C | N1 | C11 | 4.0° | 5.1° |
| C | C1 | N | H14 | 73.6° | 25.0° |
| C | N1 | C8 | C11 | 178.8° | 179.7° |
| C | N1 | C8 | C9 | 176.8° | 154.2° |
| N1 | C | C1 | N | 119.2° | 148.2° |
| C | N1 | C11 | C10 | 158.3° | 141.0° |
| C | N1 | C8 | H1 | 59.1° | 86.5° |
| C | N1 | C11 | H18 | 39.3° | 100.5° |
| C | N1 | C11 | H19 | 82.6° | 22.6° |
| N1 | C | C1 | H | 3.0° | 28.1° |
| N1 | C8 | C9 | H1 | 118.5° | 119.4° |
| N1 | C8 | C9 | C14 | 130.2° | 113.5° |
| N1 | C8 | C9 | C10 | 15.9° | 2.5° |
| C8 | N1 | C11 | C10 | 23.0° | 39.3° |
| N1 | C8 | C9 | H2 | 103.7° | 121.1° |
| C8 | N1 | C11 | H18 | 142.1° | 79.2° |
| C8 | N1 | C11 | H19 | 96.0° | 157.8° |
| C9 | C8 | N1 | C11 | 4.5° | 26.1° |
| C8 | C9 | C14 | C10 | 115.3° | 111.5° |
| C8 | C9 | C14 | H2 | 126.0° | 125.4° |
| C8 | C9 | C10 | H2 | 119.5° | 123.2° |
| C8 | C9 | C14 | C13 | 82.1° | 147.9° |
| C8 | C9 | C10 | C11 | 29.6° | 20.6° |
| C8 | C9 | C10 | C12 | 90.6° | 135.4° |
| C8 | C9 | C10 | H3 | 149.1° | 101.0° |
| C8 | C9 | C14 | H25 | 158.6° | 29.5° |
| C8 | C9 | C14 | H24 | 37.2° | 93.6° |
| C1 | N | C6 | H14 | 180.0° | 180.0° |
| C1 | N | C6 | O1 | 176.3° | 180.0° |
| C1 | N | C6 | O2 | 4.8° | 0.0° |
| N | C6 | O1 | O2 | 178.9° | 180.0° |
| N | C6 | O1 | C7 | 177.6° | 180.0° |
| C6 | N | C1 | H | 9.1° | 35.0° |
| N1 | C11 | C10 | C9 | 31.5° | 36.6° |
| N1 | C11 | C10 | H18 | 119.1° | 118.5° |
| N1 | C11 | C10 | H19 | 119.0° | 118.5° |
| N1 | C11 | C10 | C12 | 83.0° | 149.6° |
| C11 | N1 | C8 | H1 | 122.2° | 93.2° |
| N1 | C11 | C10 | H3 | 150.8° | 84.9° |
| N1 | C11 | H18 | H19 | 122.8° | 123.0° |
| C14 | C9 | C10 | H2 | 118.8° | 122.7° |
| C9 | C14 | C13 | H25 | 119.3° | 118.4° |
| C9 | C14 | C13 | H24 | 119.3° | 118.4° |
| C14 | C9 | C10 | C11 | 151.3° | 93.5° |
| C9 | C14 | C13 | C12 | 23.1° | 37.9° |
| C14 | C9 | C10 | C12 | 31.1° | 21.3° |
| C14 | C9 | C8 | H1 | 11.7° | 5.9° |
| C14 | C9 | C10 | H3 | 89.2° | 144.8° |
| C9 | C14 | C13 | H23 | 143.0° | 80.8° |
| C9 | C14 | C13 | H22 | 96.7° | 156.7° |
| C9 | C14 | H25 | H24 | 122.1° | 123.1° |
| C10 | C9 | C14 | C13 | 33.2° | 36.5° |
| C9 | C10 | C11 | C12 | 114.5° | 113.0° |
| C9 | C10 | C11 | H3 | 119.3° | 121.4° |
| C9 | C10 | C12 | C13 | 17.0° | 2.2° |
| C9 | C10 | C12 | H3 | 120.3° | 123.6° |
| C10 | C9 | C8 | H1 | 102.6° | 116.9° |
| C10 | C9 | C14 | H25 | 86.0° | 82.0° |
| C10 | C9 | C14 | H24 | 152.5° | 154.9° |
| C9 | C10 | C12 | H20 | 136.4° | 117.1° |
| C9 | C10 | C12 | H21 | 102.4° | 121.5° |
| C9 | C10 | C11 | H18 | 150.5° | 81.9° |
| C9 | C10 | C11 | H19 | 87.6° | 155.1° |
| C6 | O1 | C7 | H17 | 180.0° | 60.1° |
| C6 | O1 | C7 | H16 | 60.0° | 60.0° |
| C6 | O1 | C7 | H15 | 60.0° | 180.0° |
| O1 | C6 | N | H14 | 3.7° | 0.0° |
| C7 | O1 | C6 | O2 | 1.3° | 0.0° |
| O1 | C7 | H17 | H16 | 120.0° | 120.0° |
| O1 | C7 | H17 | H15 | 120.0° | 120.0° |
| O1 | C7 | H16 | H15 | 120.0° | 120.0° |
| C14 | C13 | C12 | H23 | 119.8° | 118.7° |
| C14 | C13 | C12 | H22 | 119.8° | 118.8° |
| C14 | C13 | C12 | C10 | 3.8° | 24.9° |
| C14 | C13 | H23 | H22 | 120.5° | 122.7° |
| C13 | C14 | C9 | H2 | 152.0° | 86.7° |
| C13 | C14 | H25 | H24 | 122.2° | 123.2° |
| C14 | C13 | C12 | H20 | 115.6° | 94.5° |
| C14 | C13 | C12 | H21 | 123.2° | 144.1° |
| O2 | C6 | N | H14 | 175.2° | 180.0° |
| C11 | C10 | C12 | C13 | 130.3° | 112.7° |
| C11 | C10 | C12 | H3 | 126.3° | 125.8° |
| C11 | C10 | C9 | H2 | 89.9° | 143.8° |
| C11 | C10 | C12 | H20 | 110.2° | 6.6° |
| C11 | C10 | C12 | H21 | 10.9° | 128.0° |
| C10 | C11 | H18 | H19 | 122.8° | 122.9° |
| C13 | C12 | C10 | H20 | 119.4° | 119.3° |
| C13 | C12 | C10 | H21 | 119.4° | 119.3° |
| C13 | C12 | C10 | H3 | 103.3° | 121.4° |
| C12 | C13 | H23 | H22 | 120.5° | 122.6° |
| C12 | C13 | C14 | H25 | 96.1° | 80.5° |
| C12 | C13 | C14 | H24 | 142.4° | 156.3° |
| C13 | C12 | H20 | H21 | 121.7° | 121.4° |
| C10 | C12 | C13 | H23 | 123.6° | 93.8° |
| C10 | C12 | C13 | H22 | 116.0° | 143.7° |
| C12 | C10 | C9 | H2 | 149.9° | 101.4° |
| C10 | C12 | H20 | H21 | 121.7° | 121.4° |
| C12 | C10 | C11 | H18 | 36.1° | 31.1° |
| C12 | C10 | C11 | H19 | 158.0° | 91.9° |
| H36 | N3 | C23 | H39 | 0.0° | 0.0° |
| H36 | N3 | C23 | H38 | 120.0° | 120.0° |
| H36 | N3 | C23 | H37 | 120.0° | 120.0° |
| H9 | C4 | H10 | H8 | 120.0° | 120.0° |
| H13 | C5 | H11 | H12 | 120.0° | 120.0° |
| H17 | C7 | H16 | H15 | 120.0° | 120.0° |
| H1 | C8 | C9 | H2 | 137.8° | 119.5° |
| H3 | C10 | C9 | H2 | 29.6° | 22.1° |
| H3 | C10 | C12 | H20 | 16.1° | 119.2° |
| H3 | C10 | C12 | H21 | 137.3° | 2.2° |
| H3 | C10 | C11 | H18 | 90.2° | 156.6° |
| H3 | C10 | C11 | H19 | 31.8° | 33.6° |
| H23 | C13 | C14 | H25 | 23.7° | 160.8° |
| H23 | C13 | C14 | H24 | 97.8° | 37.7° |
| H23 | C13 | C12 | H20 | 4.2° | 146.9° |
| H23 | C13 | C12 | H21 | 117.0° | 25.5° |
| H22 | C13 | C14 | H25 | 144.0° | 38.3° |
| H22 | C13 | C14 | H24 | 22.6° | 84.9° |
| H22 | C13 | C12 | H20 | 124.6° | 24.3° |
| H22 | C13 | C12 | H21 | 3.4° | 97.0° |
| H27 | C17 | C16 | H4 | 74.1° | 178.4° |
| H27 | C17 | C18 | H29 | 168.4° | 180.0° |
| H27 | C17 | C18 | H30 | 49.8° | 60.0° |
| H28 | C17 | C16 | H4 | 166.8° | 61.5° |
| H28 | C17 | C18 | H29 | 72.5° | 60.0° |
| H28 | C17 | C18 | H30 | 168.9° | 180.0° |
| H31 | C20 | H32 | H33 | 120.0° | 120.0° |
| H34 | C21 | C16 | H4 | 166.7° | 173.7° |
| H34 | C21 | O3 | H35 | 62.0° | 60.0° |
| H26 | N2 | C16 | H4 | 173.6° | 145.0° |
| H39 | C23 | H38 | H37 | 120.0° | 120.0° |
| H2 | C9 | C14 | H25 | 32.7° | 154.9° |
| H2 | C9 | C14 | H24 | 88.8° | 31.7° |
| H | C1 | N | H14 | 170.9° | 145.1° |
| H7 | C3 | H6 | H5 | 120.0° | 120.0° |
