PRD_002248
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C23 | sing | 1.43Å | 1.42Å | |
| C23 | C19 | sing | 1.53Å | 1.53Å | |
| O4 | C22 | doub | 1.21Å | 1.19Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | N3 | sing | 1.48Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C22 | N1 | sing | 1.37Å | 1.44Å | |
| C12 | N1 | sing | 1.48Å | 1.45Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N3 | C14 | sing | 1.36Å | 1.45Å | |
| O3 | C14 | doub | 1.21Å | 1.20Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C13 | N2 | sing | 1.48Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| N2 | C7 | sing | 1.37Å | 1.44Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| O2 | C7 | doub | 1.21Å | 1.19Å | |
| C7 | O1 | sing | 1.35Å | 1.38Å | |
| C8 | C6 | sing | 1.53Å | 1.52Å | |
| O1 | C6 | sing | 1.45Å | 1.39Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| N3 | H35 | sing | 0.97Å | 1.00Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| O5 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C23 | C19 | 107.2° | 109.5° |
| O5 | C23 | H41 | 110.0° | 109.5° |
| O5 | C23 | H42 | 110.0° | 109.5° |
| C23 | O5 | H43 | 109.5° | 114.0° |
| C23 | C19 | C20 | 108.8° | 109.6° |
| C23 | C19 | N3 | 109.4° | 109.6° |
| C23 | C19 | H36 | 109.1° | 109.7° |
| C19 | C23 | H41 | 110.0° | 109.4° |
| C19 | C23 | H42 | 110.0° | 109.5° |
| O4 | C22 | C21 | 123.1° | 120.8° |
| O4 | C22 | N1 | 119.5° | 120.7° |
| C20 | C19 | N3 | 110.4° | 108.8° |
| C19 | C20 | C21 | 114.9° | 109.4° |
| C20 | C19 | H36 | 109.0° | 109.6° |
| C19 | C20 | H37 | 108.1° | 109.5° |
| C19 | C20 | H38 | 108.1° | 109.5° |
| C19 | N3 | C14 | 118.5° | 116.2° |
| N3 | C19 | H36 | 110.2° | 109.6° |
| C19 | N3 | H35 | 120.7° | 121.9° |
| C20 | C21 | C22 | 114.7° | 109.4° |
| C21 | C20 | H37 | 108.1° | 109.4° |
| C21 | C20 | H38 | 108.1° | 109.5° |
| C20 | C21 | H39 | 108.1° | 109.4° |
| C20 | C21 | H40 | 108.1° | 109.4° |
| C21 | C22 | N1 | 117.5° | 118.5° |
| C22 | C21 | H39 | 108.2° | 109.5° |
| C22 | C21 | H40 | 108.2° | 109.5° |
| C22 | N1 | C12 | 118.3° | 114.6° |
| C22 | N1 | H23 | 120.8° | 122.7° |
| N1 | C12 | C11 | 106.2° | 108.5° |
| N1 | C12 | H21 | 110.3° | 109.6° |
| N1 | C12 | H22 | 110.3° | 109.7° |
| C12 | N1 | H23 | 120.9° | 122.7° |
| C12 | C11 | C10 | 110.5° | 109.4° |
| C12 | C11 | H19 | 109.3° | 109.5° |
| C12 | C11 | H20 | 109.2° | 109.5° |
| C11 | C12 | H21 | 110.3° | 109.6° |
| C11 | C12 | H22 | 110.3° | 109.6° |
| N3 | C14 | O3 | 120.7° | 120.5° |
| N3 | C14 | C13 | 117.4° | 119.0° |
| C14 | N3 | H35 | 120.8° | 121.9° |
| O3 | C14 | C13 | 121.9° | 120.5° |
| C11 | C10 | C9 | 113.2° | 109.4° |
| C11 | C10 | H17 | 108.5° | 109.5° |
| C11 | C10 | H18 | 108.5° | 109.5° |
| C10 | C11 | H19 | 109.2° | 109.5° |
| C10 | C11 | H20 | 109.2° | 109.5° |
| C14 | C13 | C15 | 111.8° | 109.8° |
| C14 | C13 | N2 | 110.0° | 108.5° |
| C14 | C13 | H25 | 108.5° | 109.6° |
| C13 | C15 | C16 | 113.8° | 109.4° |
| C15 | C13 | N2 | 108.5° | 109.7° |
| C15 | C13 | H25 | 108.4° | 109.6° |
| C13 | C15 | H26 | 108.4° | 109.5° |
| C13 | C15 | H27 | 108.4° | 109.5° |
| C15 | C16 | C17 | 110.8° | 109.4° |
| C15 | C16 | C18 | 113.9° | 109.5° |
| C16 | C15 | H26 | 108.3° | 109.4° |
| C16 | C15 | H27 | 108.4° | 109.5° |
| C15 | C16 | H28 | 107.3° | 109.4° |
| C10 | C9 | C8 | 110.1° | 109.4° |
| C10 | C9 | H15 | 109.3° | 109.5° |
| C10 | C9 | H16 | 109.3° | 109.5° |
| C9 | C10 | H17 | 108.5° | 109.5° |
| C9 | C10 | H18 | 108.5° | 109.5° |
| C13 | N2 | C7 | 118.9° | 114.6° |
| N2 | C13 | H25 | 109.6° | 109.6° |
| C13 | N2 | H24 | 120.5° | 122.7° |
| C9 | C8 | C6 | 110.7° | 109.4° |
| C9 | C8 | H13 | 109.1° | 109.5° |
| C9 | C8 | H14 | 109.2° | 109.5° |
| C8 | C9 | H15 | 109.3° | 109.5° |
| C8 | C9 | H16 | 109.3° | 109.5° |
| C17 | C16 | C18 | 109.8° | 109.5° |
| C17 | C16 | H28 | 107.4° | 109.5° |
| C16 | C17 | H29 | 109.5° | 109.4° |
| C16 | C17 | H30 | 109.5° | 109.5° |
| C16 | C17 | H31 | 109.5° | 109.4° |
| N2 | C7 | O2 | 123.3° | 120.8° |
| N2 | C7 | O1 | 114.2° | 118.4° |
| C7 | N2 | H24 | 120.6° | 122.7° |
| C18 | C16 | H28 | 107.4° | 109.5° |
| C16 | C18 | H32 | 109.5° | 109.5° |
| C16 | C18 | H33 | 109.5° | 109.5° |
| C16 | C18 | H34 | 109.4° | 109.5° |
| O2 | C7 | O1 | 122.6° | 120.8° |
| C7 | O1 | C6 | 117.9° | 117.0° |
| C8 | C6 | O1 | 106.5° | 109.5° |
| C8 | C6 | C5 | 112.4° | 109.5° |
| C8 | C6 | H12 | 110.1° | 109.5° |
| C6 | C8 | H13 | 109.2° | 109.5° |
| C6 | C8 | H14 | 109.1° | 109.5° |
| O1 | C6 | C5 | 105.6° | 109.4° |
| O1 | C6 | H12 | 112.0° | 109.5° |
| C6 | C5 | C4 | 110.4° | 109.5° |
| C6 | C5 | H10 | 109.2° | 109.5° |
| C6 | C5 | H11 | 109.2° | 109.4° |
| C5 | C6 | H12 | 110.2° | 109.5° |
| C5 | C4 | C3 | 110.3° | 109.5° |
| C5 | C4 | H8 | 109.2° | 109.5° |
| C5 | C4 | H9 | 109.3° | 109.4° |
| C4 | C5 | H10 | 109.2° | 109.5° |
| C4 | C5 | H11 | 109.3° | 109.4° |
| C4 | C3 | C2 | 113.0° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C4 | C3 | H7 | 108.6° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.5° |
| C3 | C4 | H9 | 109.3° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.4° |
| C3 | C2 | H5 | 109.0° | 109.4° |
| C2 | C3 | H6 | 108.6° | 109.4° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.5° |
| H29 | C17 | H30 | 109.5° | 109.5° |
| H29 | C17 | H31 | 109.4° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.4° |
| H32 | C18 | H34 | 109.4° | 109.4° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| H37 | C20 | H38 | 109.5° | 109.5° |
| H39 | C21 | H40 | 109.5° | 109.5° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| H21 | C12 | H22 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C23 | C19 | H41 | 119.6° | 120.0° |
| O5 | C23 | C19 | H42 | 119.6° | 120.0° |
| O5 | C23 | C19 | C20 | 175.1° | 175.0° |
| O5 | C23 | C19 | N3 | 64.2° | 65.7° |
| O5 | C23 | C19 | H36 | 56.4° | 54.6° |
| O5 | C23 | H41 | H42 | 121.0° | 120.0° |
| C23 | C19 | C20 | N3 | 120.1° | 119.8° |
| C23 | C19 | C20 | H36 | 118.8° | 120.5° |
| C23 | C19 | N3 | H36 | 119.9° | 120.5° |
| C23 | C19 | C20 | C21 | 175.6° | 128.3° |
| C23 | C19 | N3 | C14 | 136.4° | 105.6° |
| C23 | C19 | C20 | H37 | 63.6° | 111.7° |
| C23 | C19 | C20 | H38 | 54.9° | 8.3° |
| C19 | C23 | H41 | H42 | 121.0° | 120.0° |
| C23 | C19 | N3 | H35 | 43.6° | 74.5° |
| C19 | C23 | O5 | H43 | 180.0° | 180.0° |
| O4 | C22 | C21 | C20 | 0.4° | 10.5° |
| O4 | C22 | C21 | N1 | 179.7° | 180.0° |
| O4 | C22 | N1 | C12 | 1.5° | 0.1° |
| O4 | C22 | C21 | H39 | 120.4° | 130.4° |
| O4 | C22 | C21 | H40 | 121.2° | 109.4° |
| O4 | C22 | N1 | H23 | 178.5° | 180.0° |
| C20 | C19 | N3 | H36 | 120.4° | 119.8° |
| C19 | C20 | C21 | H37 | 120.8° | 120.0° |
| C19 | C20 | C21 | H38 | 120.8° | 120.0° |
| C19 | C20 | C21 | C22 | 69.5° | 122.6° |
| C20 | C19 | N3 | C14 | 103.9° | 134.7° |
| C19 | C20 | H37 | H38 | 117.5° | 120.1° |
| C19 | C20 | C21 | H39 | 51.3° | 117.4° |
| C19 | C20 | C21 | H40 | 169.8° | 2.6° |
| C20 | C19 | C23 | H41 | 65.2° | 55.0° |
| C20 | C19 | C23 | H42 | 55.5° | 65.0° |
| C20 | C19 | N3 | H35 | 76.1° | 45.3° |
| N3 | C19 | C20 | C21 | 64.3° | 111.9° |
| C19 | N3 | C14 | H35 | 180.0° | 180.0° |
| C19 | N3 | C14 | O3 | 1.8° | 0.3° |
| C19 | N3 | C14 | C13 | 179.0° | 179.7° |
| N3 | C19 | C20 | H37 | 56.5° | 8.1° |
| N3 | C19 | C20 | H38 | 174.9° | 128.1° |
| N3 | C19 | C23 | H41 | 55.4° | 174.3° |
| N3 | C19 | C23 | H42 | 176.2° | 54.3° |
| C20 | C21 | C22 | H39 | 120.7° | 119.9° |
| C20 | C21 | C22 | H40 | 120.8° | 120.0° |
| C20 | C21 | C22 | N1 | 179.3° | 169.5° |
| C21 | C20 | C19 | H36 | 56.8° | 7.9° |
| C21 | C20 | H37 | H38 | 117.5° | 120.0° |
| C20 | C21 | H39 | H40 | 117.6° | 119.9° |
| C21 | C22 | N1 | C12 | 178.8° | 180.0° |
| C22 | C21 | C20 | H37 | 169.8° | 2.6° |
| C22 | C21 | C20 | H38 | 51.3° | 117.4° |
| C22 | C21 | H39 | H40 | 117.6° | 120.1° |
| C21 | C22 | N1 | H23 | 1.2° | 0.0° |
| C22 | N1 | C12 | H23 | 180.0° | 179.9° |
| C22 | N1 | C12 | C11 | 96.8° | 104.0° |
| N1 | C22 | C21 | H39 | 59.9° | 49.6° |
| N1 | C22 | C21 | H40 | 58.5° | 70.5° |
| C22 | N1 | C12 | H21 | 143.7° | 136.4° |
| C22 | N1 | C12 | H22 | 22.7° | 15.7° |
| N1 | C12 | C11 | H21 | 119.5° | 119.7° |
| N1 | C12 | C11 | H22 | 119.5° | 119.7° |
| N1 | C12 | C11 | C10 | 64.1° | 121.4° |
| N1 | C12 | C11 | H19 | 175.7° | 1.4° |
| N1 | C12 | C11 | H20 | 56.0° | 118.6° |
| N1 | C12 | H21 | H22 | 121.5° | 120.5° |
| C12 | C11 | C10 | H19 | 120.2° | 120.0° |
| C12 | C11 | C10 | H20 | 120.1° | 120.0° |
| C12 | C11 | C10 | C9 | 157.6° | 148.0° |
| C12 | C11 | C10 | H17 | 37.1° | 92.0° |
| C12 | C11 | C10 | H18 | 81.8° | 28.0° |
| C12 | C11 | H19 | H20 | 119.5° | 120.0° |
| C11 | C12 | H21 | H22 | 121.5° | 120.5° |
| C11 | C12 | N1 | H23 | 83.2° | 76.1° |
| N3 | C14 | O3 | C13 | 179.1° | 180.0° |
| N3 | C14 | C13 | C15 | 87.3° | 100.8° |
| N3 | C14 | C13 | N2 | 152.1° | 139.4° |
| N3 | C14 | C13 | H25 | 32.3° | 19.7° |
| C14 | N3 | C19 | H36 | 16.5° | 14.9° |
| O3 | C14 | C13 | C15 | 91.9° | 79.2° |
| O3 | C14 | C13 | N2 | 28.7° | 40.6° |
| O3 | C14 | C13 | H25 | 148.6° | 160.3° |
| O3 | C14 | N3 | H35 | 178.2° | 179.7° |
| C11 | C10 | C9 | H17 | 120.5° | 120.0° |
| C11 | C10 | C9 | H18 | 120.5° | 120.0° |
| C11 | C10 | C9 | C8 | 169.4° | 88.7° |
| C11 | C10 | C9 | H15 | 70.5° | 31.3° |
| C11 | C10 | C9 | H16 | 49.3° | 151.3° |
| C11 | C10 | H17 | H18 | 118.3° | 120.0° |
| C10 | C11 | H19 | H20 | 119.5° | 120.0° |
| C10 | C11 | C12 | H21 | 55.4° | 118.9° |
| C10 | C11 | C12 | H22 | 176.4° | 1.7° |
| C14 | C13 | C15 | N2 | 121.5° | 119.1° |
| C14 | C13 | C15 | H25 | 119.6° | 120.5° |
| C14 | C13 | C15 | C16 | 170.8° | 177.5° |
| C14 | C13 | N2 | H25 | 119.2° | 119.7° |
| C14 | C13 | N2 | C7 | 59.6° | 75.5° |
| C14 | C13 | C15 | H26 | 68.6° | 62.5° |
| C14 | C13 | C15 | H27 | 50.1° | 57.5° |
| C14 | C13 | N2 | H24 | 120.4° | 104.6° |
| C13 | C14 | N3 | H35 | 1.0° | 0.4° |
| C13 | C15 | C16 | H26 | 120.6° | 120.0° |
| C13 | C15 | C16 | H27 | 120.7° | 120.0° |
| C15 | C13 | N2 | H25 | 118.2° | 120.4° |
| C13 | C15 | C16 | C17 | 175.4° | 174.1° |
| C15 | C13 | N2 | C7 | 177.8° | 164.6° |
| C13 | C15 | C16 | C18 | 60.3° | 65.9° |
| C13 | C15 | H26 | H27 | 118.0° | 120.1° |
| C13 | C15 | C16 | H28 | 58.5° | 54.1° |
| C15 | C13 | N2 | H24 | 2.2° | 15.3° |
| C16 | C15 | C13 | N2 | 67.7° | 63.4° |
| C15 | C16 | C17 | C18 | 126.6° | 120.0° |
| C15 | C16 | C17 | H28 | 116.9° | 120.0° |
| C15 | C16 | C18 | H28 | 118.7° | 120.0° |
| C16 | C15 | C13 | H25 | 51.2° | 57.0° |
| C16 | C15 | H26 | H27 | 118.0° | 120.0° |
| C15 | C16 | C17 | H29 | 180.0° | 177.0° |
| C15 | C16 | C17 | H30 | 60.0° | 63.0° |
| C15 | C16 | C17 | H31 | 60.0° | 57.1° |
| C15 | C16 | C18 | H32 | 180.0° | 60.0° |
| C15 | C16 | C18 | H33 | 60.0° | 180.0° |
| C15 | C16 | C18 | H34 | 60.0° | 60.0° |
| C10 | C9 | C8 | H15 | 120.1° | 120.0° |
| C10 | C9 | C8 | H16 | 120.1° | 120.0° |
| C10 | C9 | C8 | C6 | 76.3° | 152.6° |
| C10 | C9 | C8 | H13 | 43.9° | 32.6° |
| C10 | C9 | C8 | H14 | 163.5° | 87.4° |
| C10 | C9 | H15 | H16 | 119.7° | 120.0° |
| C9 | C10 | H17 | H18 | 118.3° | 120.0° |
| C9 | C10 | C11 | H19 | 82.2° | 28.0° |
| C9 | C10 | C11 | H20 | 37.5° | 92.0° |
| C13 | N2 | C7 | H24 | 180.0° | 180.0° |
| C13 | N2 | C7 | O2 | 2.1° | 1.2° |
| C13 | N2 | C7 | O1 | 178.7° | 178.8° |
| N2 | C13 | C15 | H26 | 52.9° | 56.6° |
| N2 | C13 | C15 | H27 | 171.6° | 176.6° |
| C9 | C8 | C6 | H13 | 120.2° | 120.0° |
| C9 | C8 | C6 | H14 | 120.2° | 120.0° |
| C9 | C8 | C6 | O1 | 66.7° | 171.6° |
| C9 | C8 | C6 | C5 | 178.1° | 51.6° |
| C9 | C8 | C6 | H12 | 54.9° | 68.4° |
| C9 | C8 | H13 | H14 | 119.4° | 120.0° |
| C8 | C9 | H15 | H16 | 119.7° | 120.0° |
| C8 | C9 | C10 | H17 | 48.8° | 151.3° |
| C8 | C9 | C10 | H18 | 70.1° | 31.3° |
| C17 | C16 | C18 | H28 | 116.4° | 120.1° |
| C17 | C16 | C15 | H26 | 54.8° | 54.1° |
| C17 | C16 | C15 | H27 | 63.9° | 65.8° |
| C16 | C17 | H29 | H30 | 120.0° | 120.0° |
| C16 | C17 | H29 | H31 | 120.0° | 119.9° |
| C16 | C17 | H30 | H31 | 120.0° | 120.0° |
| C17 | C16 | C18 | H32 | 55.1° | 180.0° |
| C17 | C16 | C18 | H33 | 64.9° | 60.1° |
| C17 | C16 | C18 | H34 | 175.1° | 60.0° |
| N2 | C7 | O2 | O1 | 179.2° | 180.0° |
| N2 | C7 | O1 | C6 | 172.2° | 179.8° |
| C7 | N2 | C13 | H25 | 59.5° | 44.2° |
| C18 | C16 | C15 | H26 | 179.1° | 174.1° |
| C18 | C16 | C15 | H27 | 60.4° | 54.1° |
| C18 | C16 | C17 | H29 | 53.3° | 57.0° |
| C18 | C16 | C17 | H30 | 173.4° | 177.0° |
| C18 | C16 | C17 | H31 | 66.6° | 62.9° |
| C16 | C18 | H32 | H33 | 120.0° | 120.0° |
| C16 | C18 | H32 | H34 | 120.0° | 120.1° |
| C16 | C18 | H33 | H34 | 120.0° | 120.1° |
| O2 | C7 | O1 | C6 | 8.5° | 0.3° |
| O2 | C7 | N2 | H24 | 177.9° | 178.8° |
| C7 | O1 | C6 | C8 | 128.4° | 39.1° |
| C7 | O1 | C6 | C5 | 111.9° | 159.1° |
| C7 | O1 | C6 | H12 | 8.0° | 80.9° |
| O1 | C7 | N2 | H24 | 1.3° | 1.2° |
| C8 | C6 | O1 | C5 | 119.7° | 120.0° |
| C8 | C6 | O1 | H12 | 120.4° | 120.0° |
| C8 | C6 | C5 | H12 | 123.2° | 120.0° |
| C8 | C6 | C5 | C4 | 172.1° | 175.0° |
| C8 | C6 | C5 | H10 | 52.0° | 65.0° |
| C8 | C6 | C5 | H11 | 67.7° | 55.0° |
| C6 | C8 | H13 | H14 | 119.4° | 120.0° |
| C6 | C8 | C9 | H15 | 163.6° | 87.4° |
| C6 | C8 | C9 | H16 | 43.8° | 32.6° |
| O1 | C6 | C5 | H12 | 121.1° | 120.0° |
| O1 | C6 | C5 | C4 | 72.2° | 65.0° |
| O1 | C6 | C5 | H10 | 167.7° | 55.0° |
| O1 | C6 | C5 | H11 | 48.0° | 175.0° |
| O1 | C6 | C8 | H13 | 173.1° | 68.4° |
| O1 | C6 | C8 | H14 | 53.5° | 51.6° |
| C6 | C5 | C4 | H10 | 120.1° | 120.0° |
| C6 | C5 | C4 | H11 | 120.1° | 119.9° |
| C6 | C5 | C4 | C3 | 155.9° | 180.0° |
| C6 | C5 | C4 | H8 | 84.0° | 59.9° |
| C6 | C5 | C4 | H9 | 35.7° | 60.0° |
| C6 | C5 | H10 | H11 | 119.6° | 120.0° |
| C5 | C6 | C8 | H13 | 58.0° | 171.6° |
| C5 | C6 | C8 | H14 | 61.7° | 68.4° |
| C5 | C4 | C3 | H8 | 120.1° | 120.0° |
| C5 | C4 | C3 | H9 | 120.1° | 120.0° |
| C5 | C4 | C3 | C2 | 177.0° | 180.0° |
| C5 | C4 | C3 | H6 | 56.5° | 60.0° |
| C5 | C4 | C3 | H7 | 62.5° | 60.0° |
| C5 | C4 | H8 | H9 | 119.6° | 120.0° |
| C4 | C5 | H10 | H11 | 119.6° | 120.0° |
| C4 | C5 | C6 | H12 | 48.9° | 55.0° |
| C4 | C3 | C2 | C1 | 89.3° | 180.0° |
| C4 | C3 | C2 | H6 | 120.5° | 120.0° |
| C4 | C3 | C2 | H7 | 120.5° | 120.0° |
| C4 | C3 | C2 | H4 | 31.0° | 60.0° |
| C4 | C3 | C2 | H5 | 150.4° | 60.0° |
| C4 | C3 | H6 | H7 | 118.4° | 120.0° |
| C3 | C4 | H8 | H9 | 119.6° | 120.0° |
| C3 | C4 | C5 | H10 | 35.7° | 60.0° |
| C3 | C4 | C5 | H11 | 84.0° | 60.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 119.0° | 120.0° |
| C1 | C2 | C3 | H6 | 31.2° | 60.0° |
| C1 | C2 | C3 | H7 | 150.2° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.0° | 120.0° |
| C2 | C3 | H6 | H7 | 118.4° | 120.0° |
| C2 | C3 | C4 | H8 | 62.9° | 60.0° |
| C2 | C3 | C4 | H9 | 56.8° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 59.7° | 180.0° |
| H1 | C1 | C2 | H5 | 59.7° | 59.9° |
| H2 | C1 | C2 | H4 | 60.3° | 60.0° |
| H2 | C1 | C2 | H5 | 179.6° | 60.1° |
| H3 | C1 | C2 | H4 | 179.7° | 60.0° |
| H3 | C1 | C2 | H5 | 60.4° | 179.9° |
| H4 | C2 | C3 | H6 | 151.6° | 180.0° |
| H4 | C2 | C3 | H7 | 89.5° | 60.0° |
| H5 | C2 | C3 | H6 | 89.1° | 60.0° |
| H5 | C2 | C3 | H7 | 29.9° | 179.9° |
| H6 | C3 | C4 | H8 | 176.6° | 180.0° |
| H6 | C3 | C4 | H9 | 63.7° | 60.0° |
| H7 | C3 | C4 | H8 | 57.6° | 60.0° |
| H7 | C3 | C4 | H9 | 177.3° | NaN° |
| H8 | C4 | C5 | H10 | 155.8° | 180.0° |
| H8 | C4 | C5 | H11 | 36.1° | 60.0° |
| H9 | C4 | C5 | H10 | 84.4° | 60.0° |
| H9 | C4 | C5 | H11 | 155.9° | 179.9° |
| H10 | C5 | C6 | H12 | 71.2° | 175.0° |
| H11 | C5 | C6 | H12 | 169.1° | 65.0° |
| H12 | C6 | C8 | H13 | 65.3° | 51.6° |
| H12 | C6 | C8 | H14 | 175.1° | 171.7° |
| H25 | C13 | C15 | H26 | 171.8° | 176.9° |
| H25 | C13 | C15 | H27 | 69.4° | 63.0° |
| H25 | C13 | N2 | H24 | 120.5° | 135.7° |
| H26 | C15 | C16 | H28 | 62.1° | 65.9° |
| H27 | C15 | C16 | H28 | 179.1° | 174.2° |
| H28 | C16 | C17 | H29 | 63.1° | 63.0° |
| H28 | C16 | C17 | H30 | 56.9° | 57.0° |
| H28 | C16 | C17 | H31 | 176.9° | 177.0° |
| H28 | C16 | C18 | H32 | 61.3° | 59.9° |
| H28 | C16 | C18 | H33 | 178.7° | 60.0° |
| H28 | C16 | C18 | H34 | 58.7° | 179.9° |
| H29 | C17 | H30 | H31 | 120.0° | 120.0° |
| H32 | C18 | H33 | H34 | 120.0° | 120.0° |
| H36 | C19 | C20 | H37 | 177.6° | 127.8° |
| H36 | C19 | C20 | H38 | 63.9° | 112.1° |
| H36 | C19 | C23 | H41 | 176.0° | 65.3° |
| H36 | C19 | C23 | H42 | 63.2° | 174.7° |
| H36 | C19 | N3 | H35 | 163.5° | 165.1° |
| H37 | C20 | C21 | H39 | 69.5° | 122.6° |
| H37 | C20 | C21 | H40 | 49.0° | 117.4° |
| H38 | C20 | C21 | H39 | 172.1° | 2.6° |
| H38 | C20 | C21 | H40 | 69.4° | 122.6° |
| H41 | C23 | O5 | H43 | 60.4° | 60.0° |
| H42 | C23 | O5 | H43 | 60.4° | 60.0° |
| H13 | C8 | C9 | H15 | 76.2° | 152.6° |
| H13 | C8 | C9 | H16 | 164.0° | 87.4° |
| H14 | C8 | C9 | H15 | 43.4° | 32.6° |
| H14 | C8 | C9 | H16 | 76.4° | 152.6° |
| H15 | C9 | C10 | H17 | 168.9° | 88.7° |
| H15 | C9 | C10 | H18 | 50.0° | 151.3° |
| H16 | C9 | C10 | H17 | 71.3° | 31.3° |
| H16 | C9 | C10 | H18 | 169.8° | 88.7° |
| H17 | C10 | C11 | H19 | 157.3° | 148.0° |
| H17 | C10 | C11 | H20 | 83.0° | 28.0° |
| H18 | C10 | C11 | H19 | 38.3° | 92.0° |
| H18 | C10 | C11 | H20 | 158.0° | 148.0° |
| H19 | C11 | C12 | H21 | 64.8° | 121.1° |
| H19 | C11 | C12 | H22 | 56.2° | 118.3° |
| H20 | C11 | C12 | H21 | 175.5° | 1.1° |
| H20 | C11 | C12 | H22 | 63.5° | 121.7° |
| H21 | C12 | N1 | H23 | 36.3° | 43.6° |
| H22 | C12 | N1 | H23 | 157.3° | 164.2° |
