PRD_000301
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.50Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | C8 | sing | 1.53Å | 1.50Å | |
| 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 | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.25Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C13 | O5 | sing | 1.34Å | 1.30Å | |
| O5 | H21 | sing | 0.97Å | 0.95Å | |
| N3 | C14 | sing | 1.47Å | 1.45Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.22Å | |
| C16 | O7 | sing | 1.43Å | 1.41Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| O7 | H25 | sing | 0.97Å | 0.95Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | O8 | sing | 1.43Å | 1.40Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | H31 | sing | 0.97Å | 1.00Å | |
| O8 | H32 | sing | 0.97Å | 0.95Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | O10 | doub | 1.21Å | 1.27Å | |
| C21 | O9 | sing | 1.34Å | 1.24Å | |
| O9 | H36 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C10 | N3 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.5° | 120.0° |
| O1 | C1 | N1 | 123.8° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 115.6° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 119.3° | 120.0° |
| N1 | C3 | C4 | 110.1° | 109.5° |
| N1 | C3 | C5 | 108.3° | 109.5° |
| N1 | C3 | H5 | 110.3° | 109.5° |
| C3 | N1 | C1 | 121.4° | 120.0° |
| H4 | N1 | C1 | 119.3° | 120.0° |
| C4 | C3 | C5 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.8° | 109.4° |
| C3 | C4 | O2 | 122.4° | 120.0° |
| C3 | C4 | N2 | 115.5° | 120.0° |
| C5 | C3 | H5 | 109.3° | 109.5° |
| C3 | C5 | C6 | 111.6° | 109.5° |
| C3 | C5 | C7 | 112.0° | 109.5° |
| C3 | C5 | H6 | 106.4° | 109.5° |
| O2 | C4 | N2 | 121.8° | 120.0° |
| C6 | C5 | C7 | 112.7° | 109.5° |
| C6 | C5 | H6 | 106.7° | 109.5° |
| C5 | C6 | C8 | 112.2° | 109.4° |
| C5 | C6 | H7 | 108.8° | 109.5° |
| C5 | C6 | H8 | 108.8° | 109.4° |
| C7 | C5 | H6 | 107.0° | 109.5° |
| C5 | C7 | H9 | 109.5° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.5° |
| C5 | C7 | H11 | 109.5° | 109.5° |
| C8 | C6 | H7 | 108.8° | 109.5° |
| C8 | C6 | H8 | 108.8° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.4° |
| C6 | C8 | H13 | 109.5° | 109.4° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C9 | N2 | H15 | 118.4° | 120.0° |
| N2 | C9 | C10 | 110.1° | 109.5° |
| N2 | C9 | C11 | 110.5° | 109.5° |
| N2 | C9 | H16 | 109.5° | 109.4° |
| C9 | N2 | C4 | 123.2° | 120.0° |
| H15 | N2 | C4 | 118.4° | 120.0° |
| C10 | C9 | C11 | 109.6° | 109.5° |
| C10 | C9 | H16 | 108.5° | 109.4° |
| C9 | C10 | O3 | 118.8° | 120.0° |
| C9 | C10 | N3 | 117.1° | 120.0° |
| C11 | C9 | H16 | 108.5° | 109.5° |
| C9 | C11 | C12 | 111.2° | 109.5° |
| C9 | C11 | H17 | 109.0° | 109.5° |
| C9 | C11 | H18 | 109.0° | 109.5° |
| O3 | C10 | N3 | 124.0° | 120.1° |
| C12 | C11 | H17 | 109.1° | 109.5° |
| C12 | C11 | H18 | 109.1° | 109.4° |
| C11 | C12 | C13 | 114.3° | 109.5° |
| C11 | C12 | H19 | 108.2° | 109.5° |
| C11 | C12 | H20 | 108.2° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.4° |
| C13 | C12 | H19 | 108.3° | 109.4° |
| C13 | C12 | H20 | 108.3° | 109.4° |
| C12 | C13 | O4 | 123.8° | 120.0° |
| C12 | C13 | O5 | 116.4° | 120.0° |
| H19 | C12 | H20 | 109.5° | 109.6° |
| O4 | C13 | O5 | 119.7° | 120.0° |
| C13 | O5 | H21 | 109.5° | 117.1° |
| C14 | N3 | H22 | 119.3° | 120.0° |
| N3 | C14 | C15 | 111.0° | 109.4° |
| N3 | C14 | C16 | 112.1° | 109.5° |
| N3 | C14 | H23 | 108.7° | 109.5° |
| C14 | N3 | C10 | 121.4° | 120.0° |
| H22 | N3 | C10 | 119.3° | 120.1° |
| C15 | C14 | C16 | 109.4° | 109.5° |
| C15 | C14 | H23 | 107.9° | 109.5° |
| C14 | C15 | O6 | 121.9° | 120.0° |
| C14 | C15 | N4 | 115.5° | 120.0° |
| C16 | C14 | H23 | 107.7° | 109.5° |
| C14 | C16 | O7 | 110.4° | 109.5° |
| C14 | C16 | C17 | 111.6° | 109.5° |
| C14 | C16 | H24 | 107.9° | 109.5° |
| O6 | C15 | N4 | 122.6° | 120.0° |
| O7 | C16 | C17 | 109.2° | 109.5° |
| O7 | C16 | H24 | 109.4° | 109.5° |
| C16 | O7 | H25 | 109.5° | 114.0° |
| C17 | C16 | H24 | 108.4° | 109.5° |
| C16 | C17 | H26 | 109.5° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.5° |
| C16 | C17 | H28 | 109.5° | 109.4° |
| H26 | C17 | H27 | 109.4° | 109.5° |
| H26 | C17 | H28 | 109.4° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| O8 | C18 | C19 | 113.0° | 109.5° |
| O8 | C18 | H29 | 108.6° | 109.5° |
| O8 | C18 | H30 | 108.6° | 109.5° |
| C18 | O8 | H32 | 109.5° | 114.0° |
| C19 | C18 | H29 | 108.6° | 109.5° |
| C19 | C18 | H30 | 108.6° | 109.5° |
| C18 | C19 | N4 | 109.4° | 109.5° |
| C18 | C19 | C20 | 109.9° | 109.5° |
| C18 | C19 | H33 | 109.6° | 109.5° |
| H29 | C18 | H30 | 109.4° | 109.4° |
| C19 | N4 | H31 | 119.0° | 120.0° |
| N4 | C19 | C20 | 108.8° | 109.5° |
| N4 | C19 | H33 | 110.2° | 109.4° |
| C19 | N4 | C15 | 121.9° | 120.0° |
| H31 | N4 | C15 | 119.0° | 120.0° |
| C20 | C19 | H33 | 108.8° | 109.5° |
| C19 | C20 | C21 | 111.2° | 109.5° |
| C19 | C20 | H34 | 109.0° | 109.5° |
| C19 | C20 | H35 | 109.0° | 109.5° |
| C21 | C20 | H34 | 109.0° | 109.5° |
| C21 | C20 | H35 | 109.0° | 109.4° |
| C20 | C21 | O10 | 118.9° | 120.0° |
| C20 | C21 | O9 | 120.2° | 120.0° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| O10 | C21 | O9 | 120.8° | 120.0° |
| C21 | O9 | H36 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 177.1° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 3.0° | 0.0° |
| O1 | C1 | N1 | H4 | 177.0° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 180.0° | 179.7° |
| C2 | C1 | N1 | H4 | 0.0° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 177.1° | 179.8° |
| H2 | C2 | C1 | N1 | 62.9° | 59.7° |
| H3 | C2 | C1 | N1 | 57.1° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 118.6° | 120.0° |
| N1 | C3 | C4 | H5 | 121.6° | 120.0° |
| N1 | C3 | C5 | H5 | 120.2° | 120.0° |
| N1 | C3 | C4 | O2 | 27.7° | 20.0° |
| N1 | C3 | C5 | C6 | 152.5° | 60.0° |
| N1 | C3 | C5 | C7 | 80.1° | 180.0° |
| N1 | C3 | C5 | H6 | 36.5° | 60.0° |
| N1 | C3 | C4 | N2 | 146.2° | 160.0° |
| H4 | N1 | C3 | C4 | 112.5° | 120.0° |
| H4 | N1 | C3 | C5 | 6.6° | 120.0° |
| H4 | N1 | C3 | H5 | 126.2° | 0.0° |
| C4 | C3 | C5 | H5 | 120.0° | 119.9° |
| C3 | C4 | O2 | N2 | 173.4° | 180.0° |
| C4 | C3 | C5 | C6 | 87.8° | 180.0° |
| C4 | C3 | C5 | C7 | 39.7° | 60.0° |
| C4 | C3 | C5 | H6 | 156.3° | 60.0° |
| C3 | C4 | N2 | C9 | 178.3° | 180.0° |
| C3 | C4 | N2 | H15 | 1.7° | 0.0° |
| C4 | C3 | N1 | C1 | 67.5° | 60.0° |
| C5 | C3 | C4 | O2 | 91.0° | 100.0° |
| C3 | C5 | C6 | C7 | 127.1° | 120.0° |
| C3 | C5 | C6 | H6 | 115.8° | 120.0° |
| C3 | C5 | C7 | H6 | 116.3° | 120.0° |
| C3 | C5 | C6 | C8 | 178.2° | 175.0° |
| C3 | C5 | C6 | H7 | 57.8° | 65.0° |
| C3 | C5 | C6 | H8 | 61.4° | 55.0° |
| C3 | C5 | C7 | H9 | 180.0° | 60.0° |
| C3 | C5 | C7 | H10 | 60.0° | 180.0° |
| C3 | C5 | C7 | H11 | 60.0° | 60.0° |
| C5 | C3 | N1 | C1 | 173.4° | 60.0° |
| C5 | C3 | C4 | N2 | 95.2° | 80.0° |
| H5 | C3 | C4 | O2 | 149.3° | 140.0° |
| H5 | C3 | C5 | C6 | 32.3° | 60.0° |
| H5 | C3 | C5 | C7 | 159.7° | 60.0° |
| H5 | C3 | C5 | H6 | 83.7° | 179.9° |
| H5 | C3 | N1 | C1 | 53.8° | 180.0° |
| H5 | C3 | C4 | N2 | 24.5° | 40.0° |
| O2 | C4 | N2 | C9 | 4.5° | 0.1° |
| O2 | C4 | N2 | H15 | 175.5° | 180.0° |
| C6 | C5 | C7 | H6 | 116.9° | 120.0° |
| C5 | C6 | C8 | H7 | 120.4° | 120.0° |
| C5 | C6 | C8 | H8 | 120.4° | 120.0° |
| C5 | C6 | H7 | H8 | 118.7° | 119.9° |
| C6 | C5 | C7 | H9 | 53.1° | 60.0° |
| C6 | C5 | C7 | H10 | 173.2° | 60.0° |
| C6 | C5 | C7 | H11 | 66.8° | 180.0° |
| C5 | C6 | C8 | H12 | 180.0° | 60.0° |
| C5 | C6 | C8 | H13 | 60.0° | 180.0° |
| C5 | C6 | C8 | H14 | 60.0° | 60.0° |
| C7 | C5 | C6 | C8 | 51.1° | 65.0° |
| C7 | C5 | C6 | H7 | 69.3° | 55.0° |
| C7 | C5 | C6 | H8 | 171.5° | 175.0° |
| C5 | C7 | H9 | H10 | 120.1° | 120.0° |
| C5 | C7 | H9 | H11 | 120.0° | 120.0° |
| C5 | C7 | H10 | H11 | 120.0° | 120.0° |
| H6 | C5 | C6 | C8 | 66.0° | 55.0° |
| H6 | C5 | C6 | H7 | 173.6° | 175.0° |
| H6 | C5 | C6 | H8 | 54.4° | 65.0° |
| H6 | C5 | C7 | H9 | 63.8° | 180.0° |
| H6 | C5 | C7 | H10 | 56.3° | 60.0° |
| H6 | C5 | C7 | H11 | 176.3° | 60.0° |
| C8 | C6 | H7 | H8 | 118.8° | 120.1° |
| C6 | C8 | H12 | H13 | 120.0° | 119.9° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| H7 | C6 | C8 | H12 | 59.6° | 60.0° |
| H7 | C6 | C8 | H13 | 179.6° | 60.0° |
| H7 | C6 | C8 | H14 | 60.4° | 180.0° |
| H8 | C6 | C8 | H12 | 59.6° | 180.0° |
| H8 | C6 | C8 | H13 | 60.4° | 60.1° |
| H8 | C6 | C8 | H14 | 179.6° | 59.9° |
| H9 | C7 | H10 | H11 | 119.9° | 120.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.1° |
| C9 | N2 | H15 | C4 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 121.7° | 120.0° |
| N2 | C9 | C10 | H16 | 119.9° | 119.9° |
| N2 | C9 | C11 | H16 | 120.1° | 120.0° |
| N2 | C9 | C10 | O3 | 18.3° | 0.0° |
| N2 | C9 | C11 | C12 | 60.2° | 65.0° |
| N2 | C9 | C11 | H17 | 60.0° | 55.0° |
| N2 | C9 | C11 | H18 | 179.5° | 175.0° |
| N2 | C9 | C10 | N3 | 161.2° | 180.0° |
| H15 | N2 | C9 | C10 | 57.1° | 25.0° |
| H15 | N2 | C9 | C11 | 64.1° | 95.0° |
| H15 | N2 | C9 | H16 | 176.4° | 145.0° |
| C10 | C9 | C11 | H16 | 118.4° | 120.0° |
| C9 | C10 | O3 | N3 | 179.4° | 179.9° |
| C10 | C9 | C11 | C12 | 178.2° | 175.0° |
| C10 | C9 | C11 | H17 | 61.5° | 65.0° |
| C10 | C9 | C11 | H18 | 58.0° | 55.0° |
| C9 | C10 | N3 | C14 | 178.3° | 179.9° |
| C9 | C10 | N3 | H22 | 1.7° | 0.0° |
| C10 | C9 | N2 | C4 | 122.9° | 155.0° |
| C11 | C9 | C10 | O3 | 103.5° | 120.0° |
| C9 | C11 | C12 | H17 | 120.3° | 120.0° |
| C9 | C11 | C12 | H18 | 120.3° | 120.0° |
| C9 | C11 | H17 | H18 | 119.2° | 120.0° |
| C9 | C11 | C12 | C13 | 175.6° | 180.0° |
| C9 | C11 | C12 | H19 | 54.9° | 60.1° |
| C9 | C11 | C12 | H20 | 63.6° | 60.0° |
| C11 | C9 | N2 | C4 | 115.9° | 85.0° |
| C11 | C9 | C10 | N3 | 77.1° | 59.9° |
| H16 | C9 | C10 | O3 | 138.2° | 120.0° |
| H16 | C9 | C11 | C12 | 59.9° | 55.0° |
| H16 | C9 | C11 | H17 | 179.9° | 175.0° |
| H16 | C9 | C11 | H18 | 60.4° | 65.0° |
| H16 | C9 | N2 | C4 | 3.6° | 35.0° |
| H16 | C9 | C10 | N3 | 41.3° | 60.1° |
| O3 | C10 | N3 | C14 | 2.4° | 0.0° |
| O3 | C10 | N3 | H22 | 177.6° | 180.0° |
| C12 | C11 | H17 | H18 | 119.2° | 120.0° |
| C11 | C12 | C13 | H19 | 120.7° | 120.0° |
| C11 | C12 | C13 | H20 | 120.7° | 120.0° |
| C11 | C12 | H19 | H20 | 117.7° | 120.0° |
| C11 | C12 | C13 | O4 | 4.4° | 0.0° |
| C11 | C12 | C13 | O5 | 172.3° | 180.0° |
| H17 | C11 | C12 | C13 | 64.1° | 60.0° |
| H17 | C11 | C12 | H19 | 175.2° | 179.9° |
| H17 | C11 | C12 | H20 | 56.6° | 60.0° |
| H18 | C11 | C12 | C13 | 55.4° | 60.0° |
| H18 | C11 | C12 | H19 | 65.3° | 60.0° |
| H18 | C11 | C12 | H20 | 176.1° | 179.9° |
| C13 | C12 | H19 | H20 | 117.9° | 120.0° |
| C12 | C13 | O4 | O5 | 176.6° | 179.9° |
| C12 | C13 | O5 | H21 | 176.8° | 180.0° |
| H19 | C12 | C13 | O4 | 125.1° | 119.9° |
| H19 | C12 | C13 | O5 | 51.6° | 60.0° |
| H20 | C12 | C13 | O4 | 116.3° | 120.0° |
| H20 | C12 | C13 | O5 | 67.0° | 60.1° |
| O4 | C13 | O5 | H21 | 0.0° | 0.0° |
| C14 | N3 | H22 | C10 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 124.2° | 120.0° |
| N3 | C14 | C15 | H23 | 119.0° | 120.0° |
| N3 | C14 | C16 | H23 | 119.5° | 120.0° |
| N3 | C14 | C15 | O6 | 33.3° | 0.0° |
| N3 | C14 | C16 | O7 | 55.2° | 65.0° |
| N3 | C14 | C16 | C17 | 66.4° | 55.0° |
| N3 | C14 | C16 | H24 | 174.7° | 175.0° |
| N3 | C14 | C15 | N4 | 148.8° | 180.0° |
| H22 | N3 | C14 | C15 | 74.6° | 24.9° |
| H22 | N3 | C14 | C16 | 48.0° | 95.0° |
| H22 | N3 | C14 | H23 | 166.9° | 144.9° |
| C15 | C14 | C16 | H23 | 116.9° | 120.0° |
| C14 | C15 | O6 | N4 | 177.8° | 180.0° |
| C15 | C14 | C16 | O7 | 68.4° | 55.0° |
| C15 | C14 | C16 | C17 | 170.1° | 175.0° |
| C15 | C14 | C16 | H24 | 51.2° | 65.0° |
| C14 | C15 | N4 | C19 | 168.7° | 180.0° |
| C14 | C15 | N4 | H31 | 11.3° | 0.0° |
| C15 | C14 | N3 | C10 | 105.4° | 155.0° |
| C16 | C14 | C15 | O6 | 90.9° | 120.0° |
| C14 | C16 | O7 | C17 | 123.0° | 120.0° |
| C14 | C16 | O7 | H24 | 118.6° | 120.0° |
| C14 | C16 | C17 | H24 | 118.6° | 120.0° |
| C14 | C16 | O7 | H25 | 180.0° | 180.0° |
| C14 | C16 | C17 | H26 | 180.0° | 60.0° |
| C14 | C16 | C17 | H27 | 60.0° | 180.0° |
| C14 | C16 | C17 | H28 | 60.0° | 60.0° |
| C16 | C14 | C15 | N4 | 87.0° | 60.0° |
| C16 | C14 | N3 | C10 | 132.0° | 85.0° |
| H23 | C14 | C15 | O6 | 152.3° | 120.0° |
| H23 | C14 | C16 | O7 | 174.7° | 175.0° |
| H23 | C14 | C16 | C17 | 53.1° | 65.0° |
| H23 | C14 | C16 | H24 | 65.8° | 55.0° |
| H23 | C14 | C15 | N4 | 29.8° | 60.0° |
| H23 | C14 | N3 | C10 | 13.1° | 35.0° |
| O6 | C15 | N4 | C19 | 9.2° | 0.0° |
| O6 | C15 | N4 | H31 | 170.8° | 180.0° |
| O7 | C16 | C17 | H24 | 119.1° | 120.0° |
| O7 | C16 | C17 | H26 | 57.7° | 60.0° |
| O7 | C16 | C17 | H27 | 177.7° | 60.0° |
| O7 | C16 | C17 | H28 | 62.2° | 180.0° |
| C17 | C16 | O7 | H25 | 57.0° | 60.0° |
| C16 | C17 | H26 | H27 | 120.0° | 120.0° |
| C16 | C17 | H26 | H28 | 120.0° | 120.0° |
| C16 | C17 | H27 | H28 | 120.0° | 120.0° |
| H24 | C16 | O7 | H25 | 61.4° | 60.0° |
| H24 | C16 | C17 | H26 | 61.4° | NaN° |
| H24 | C16 | C17 | H27 | 58.6° | 60.0° |
| H24 | C16 | C17 | H28 | 178.6° | 60.0° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
| O8 | C18 | C19 | H29 | 120.5° | 120.0° |
| O8 | C18 | C19 | H30 | 120.5° | 120.0° |
| O8 | C18 | H29 | H30 | 118.4° | 120.0° |
| O8 | C18 | C19 | N4 | 177.9° | 65.0° |
| O8 | C18 | C19 | C20 | 62.7° | 55.0° |
| O8 | C18 | C19 | H33 | 56.9° | 175.0° |
| C19 | C18 | H29 | H30 | 118.4° | 120.0° |
| C18 | C19 | N4 | C20 | 120.1° | 120.0° |
| C18 | C19 | N4 | H33 | 120.6° | 120.0° |
| C18 | C19 | N4 | H31 | 82.8° | 95.0° |
| C19 | C18 | O8 | H32 | 180.0° | 179.9° |
| C18 | C19 | C20 | H33 | 120.1° | 120.1° |
| C18 | C19 | C20 | C21 | 158.7° | 175.0° |
| C18 | C19 | C20 | H34 | 81.1° | 65.0° |
| C18 | C19 | C20 | H35 | 38.4° | 55.0° |
| C18 | C19 | N4 | C15 | 97.2° | 85.0° |
| H29 | C18 | C19 | N4 | 57.4° | 175.0° |
| H29 | C18 | O8 | H32 | 59.4° | 59.9° |
| H29 | C18 | C19 | C20 | 176.8° | 65.0° |
| H29 | C18 | C19 | H33 | 63.6° | 55.0° |
| H30 | C18 | C19 | N4 | 61.6° | 55.0° |
| H30 | C18 | O8 | H32 | 59.5° | 60.0° |
| H30 | C18 | C19 | C20 | 57.9° | 175.0° |
| H30 | C18 | C19 | H33 | 177.5° | 64.9° |
| C19 | N4 | H31 | C15 | 180.0° | 180.0° |
| N4 | C19 | C20 | H33 | 120.1° | 120.0° |
| N4 | C19 | C20 | C21 | 81.5° | 65.0° |
| N4 | C19 | C20 | H34 | 38.8° | 55.0° |
| N4 | C19 | C20 | H35 | 158.2° | 175.0° |
| H31 | N4 | C19 | C20 | 37.3° | 25.0° |
| H31 | N4 | C19 | H33 | 156.5° | 145.0° |
| C19 | C20 | C21 | H34 | 120.3° | 120.0° |
| C19 | C20 | C21 | H35 | 120.3° | 120.0° |
| C19 | C20 | H34 | H35 | 119.2° | 120.0° |
| C19 | C20 | C21 | O10 | 160.5° | 0.1° |
| C19 | C20 | C21 | O9 | 19.3° | 180.0° |
| C20 | C19 | N4 | C15 | 142.7° | 155.0° |
| H33 | C19 | C20 | C21 | 38.6° | 55.0° |
| H33 | C19 | C20 | H34 | 158.9° | 175.0° |
| H33 | C19 | C20 | H35 | 81.7° | 65.0° |
| H33 | C19 | N4 | C15 | 23.5° | 35.0° |
| C21 | C20 | H34 | H35 | 119.2° | 119.9° |
| C20 | C21 | O10 | O9 | 179.7° | 179.9° |
| C20 | C21 | O9 | H36 | 179.8° | 180.0° |
| H34 | C20 | C21 | O10 | 40.2° | 120.0° |
| H34 | C20 | C21 | O9 | 139.5° | 60.0° |
| H35 | C20 | C21 | O10 | 79.3° | 120.1° |
| H35 | C20 | C21 | O9 | 101.0° | 60.0° |
| O10 | C21 | O9 | H36 | 0.0° | 0.0° |
