PRD_000393
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.42Å | |
| O2 | C2 | sing | 1.45Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.53Å | 1.50Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.25Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.46Å | 1.46Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.23Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.54Å | 1.51Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.55Å | 1.50Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N4 | C17 | sing | 1.46Å | 1.44Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | O6 | doub | 1.21Å | 1.22Å | |
| C18 | O9 | sing | 1.34Å | 1.22Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | O7 | doub | 1.21Å | 1.23Å | |
| C21 | O8 | sing | 1.34Å | 1.24Å | |
| O8 | H33 | sing | 0.97Å | 0.95Å | |
| O9 | H34 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C7 | N2 | sing | 1.35Å | 1.32Å | |
| C10 | N3 | sing | 1.35Å | 1.34Å | |
| C13 | N4 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 114.4° | 120.0° |
| O1 | C1 | N1 | 116.8° | 120.0° |
| C1 | O2 | C2 | 123.9° | 117.0° |
| O2 | C1 | N1 | 114.3° | 120.0° |
| O2 | C2 | C3 | 115.9° | 109.5° |
| O2 | C2 | C4 | 110.9° | 109.4° |
| O2 | C2 | C5 | 101.5° | 109.5° |
| C3 | C2 | C4 | 100.6° | 109.5° |
| C3 | C2 | C5 | 114.3° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C4 | C2 | C5 | 114.1° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.4° |
| C2 | C4 | H6 | 109.4° | 109.4° |
| C2 | C5 | H7 | 109.5° | 109.5° |
| C2 | C5 | H8 | 109.5° | 109.4° |
| C2 | C5 | H9 | 109.4° | 109.4° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.4° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| C6 | N1 | H10 | 117.6° | 120.0° |
| N1 | C6 | C7 | 112.7° | 109.5° |
| N1 | C6 | C8 | 111.6° | 109.5° |
| N1 | C6 | H11 | 108.6° | 109.5° |
| C6 | N1 | C1 | 124.8° | 120.0° |
| H10 | N1 | C1 | 117.6° | 120.0° |
| C7 | C6 | C8 | 107.7° | 109.5° |
| C7 | C6 | H11 | 108.0° | 109.5° |
| C6 | C7 | O3 | 121.2° | 120.0° |
| C6 | C7 | N2 | 115.6° | 120.0° |
| C8 | C6 | H11 | 108.1° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.4° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C6 | C8 | H14 | 109.5° | 109.4° |
| O3 | C7 | N2 | 123.1° | 120.0° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C9 | N2 | H15 | 118.8° | 120.0° |
| N2 | C9 | C10 | 109.4° | 109.5° |
| N2 | C9 | C11 | 109.1° | 109.5° |
| N2 | C9 | H16 | 110.5° | 109.5° |
| C9 | N2 | C7 | 122.4° | 120.0° |
| H15 | N2 | C7 | 118.8° | 120.0° |
| C10 | C9 | C11 | 108.5° | 109.5° |
| C10 | C9 | H16 | 109.5° | 109.5° |
| C9 | C10 | O4 | 118.7° | 120.0° |
| C9 | C10 | N3 | 121.0° | 120.0° |
| C11 | C9 | H16 | 109.8° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.5° |
| O4 | C10 | N3 | 120.2° | 120.1° |
| H17 | C11 | H18 | 109.5° | 109.4° |
| H17 | C11 | H19 | 109.4° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C12 | N3 | C16 | 110.0° | 108.7° |
| N3 | C12 | C13 | 109.8° | 109.9° |
| N3 | C12 | C14 | 105.0° | 107.3° |
| N3 | C12 | H20 | 110.5° | 109.9° |
| C12 | N3 | C10 | 123.8° | 125.6° |
| N3 | C16 | C15 | 101.8° | 104.7° |
| N3 | C16 | H25 | 111.3° | 110.3° |
| N3 | C16 | H26 | 111.4° | 110.4° |
| C16 | N3 | C10 | 125.6° | 125.7° |
| C13 | C12 | C14 | 112.1° | 109.9° |
| C13 | C12 | H20 | 109.5° | 109.9° |
| C12 | C13 | O5 | 120.0° | 120.0° |
| C12 | C13 | N4 | 118.7° | 120.0° |
| C14 | C12 | H20 | 109.8° | 110.0° |
| C12 | C14 | C15 | 105.0° | 103.0° |
| C12 | C14 | H21 | 110.6° | 110.8° |
| C12 | C14 | H22 | 110.6° | 110.8° |
| O5 | C13 | N4 | 121.2° | 120.0° |
| C15 | C14 | H21 | 110.6° | 110.7° |
| C15 | C14 | H22 | 110.6° | 110.7° |
| C14 | C15 | C16 | 102.6° | 101.5° |
| C14 | C15 | H23 | 111.1° | 111.1° |
| C14 | C15 | H24 | 111.2° | 111.0° |
| H21 | C14 | H22 | 109.5° | 110.8° |
| C16 | C15 | H23 | 111.2° | 111.2° |
| C16 | C15 | H24 | 111.2° | 110.9° |
| C15 | C16 | H25 | 111.3° | 110.5° |
| C15 | C16 | H26 | 111.3° | 110.3° |
| H23 | C15 | H24 | 109.5° | 110.9° |
| H25 | C16 | H26 | 109.5° | 110.4° |
| C17 | N4 | H27 | 119.2° | 120.0° |
| N4 | C17 | C18 | 111.8° | 109.5° |
| N4 | C17 | C19 | 108.1° | 109.5° |
| N4 | C17 | H28 | 109.1° | 109.5° |
| C17 | N4 | C13 | 121.6° | 120.0° |
| H27 | N4 | C13 | 119.2° | 120.0° |
| C18 | C17 | C19 | 111.9° | 109.5° |
| C18 | C17 | H28 | 107.8° | 109.4° |
| C17 | C18 | O6 | 118.3° | 120.0° |
| C17 | C18 | O9 | 121.1° | 120.0° |
| C19 | C17 | H28 | 107.9° | 109.5° |
| C17 | C19 | C20 | 109.2° | 109.5° |
| C17 | C19 | H29 | 109.5° | 109.4° |
| C17 | C19 | H30 | 109.5° | 109.4° |
| O6 | C18 | O9 | 120.5° | 120.0° |
| C18 | O9 | H34 | 109.5° | 116.9° |
| C20 | C19 | H29 | 109.5° | 109.5° |
| C20 | C19 | H30 | 109.5° | 109.5° |
| C19 | C20 | C21 | 115.4° | 109.5° |
| C19 | C20 | H31 | 108.0° | 109.5° |
| C19 | C20 | H32 | 107.9° | 109.5° |
| H29 | C19 | H30 | 109.5° | 109.5° |
| C21 | C20 | H31 | 108.0° | 109.4° |
| C21 | C20 | H32 | 108.0° | 109.5° |
| C20 | C21 | O7 | 120.7° | 120.0° |
| C20 | C21 | O8 | 117.2° | 120.0° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| O7 | C21 | O8 | 122.1° | 120.0° |
| C21 | O8 | H33 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 138.4° | 179.7° |
| O1 | C1 | O2 | C2 | 56.3° | 0.0° |
| O1 | C1 | N1 | C6 | 177.7° | 0.0° |
| O1 | C1 | N1 | H10 | 2.4° | 180.0° |
| C1 | O2 | C2 | C3 | 25.2° | 60.0° |
| C1 | O2 | C2 | C4 | 88.7° | 180.0° |
| C1 | O2 | C2 | C5 | 149.7° | 60.0° |
| O2 | C1 | N1 | C6 | 40.3° | 179.7° |
| O2 | C1 | N1 | H10 | 139.7° | 0.3° |
| O2 | C2 | C3 | C4 | 119.6° | 120.0° |
| O2 | C2 | C3 | C5 | 117.6° | 120.0° |
| O2 | C2 | C4 | C5 | 113.9° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.0° |
| O2 | C2 | C4 | H4 | 180.0° | 60.0° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.0° |
| O2 | C2 | C5 | H7 | 180.0° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.0° |
| C2 | O2 | C1 | N1 | 165.3° | 179.7° |
| C3 | C2 | C4 | C5 | 122.9° | 120.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 56.8° | 180.0° |
| C3 | C2 | C4 | H5 | 63.2° | 60.0° |
| C3 | C2 | C4 | H6 | 176.8° | 60.0° |
| C3 | C2 | C5 | H7 | 54.4° | 60.0° |
| C3 | C2 | C5 | H8 | 174.4° | 60.1° |
| C3 | C2 | C5 | H9 | 65.6° | 180.0° |
| C4 | C2 | C3 | H1 | 60.3° | 60.0° |
| C4 | C2 | C3 | H2 | 179.6° | 60.0° |
| C4 | C2 | C3 | H3 | 59.6° | 180.0° |
| C2 | C4 | H4 | H5 | 120.0° | 120.0° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | C2 | C5 | H7 | 60.7° | 180.0° |
| C4 | C2 | C5 | H8 | 59.3° | 60.0° |
| C4 | C2 | C5 | H9 | 179.3° | 59.9° |
| C5 | C2 | C3 | H1 | 62.4° | 180.0° |
| C5 | C2 | C3 | H2 | 57.6° | 60.0° |
| C5 | C2 | C3 | H3 | 177.6° | 60.0° |
| C5 | C2 | C4 | H4 | 66.1° | 60.0° |
| C5 | C2 | C4 | H5 | 173.9° | 60.1° |
| C5 | C2 | C4 | H6 | 53.9° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 119.9° |
| H1 | C3 | H2 | H3 | 120.0° | 119.9° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| C6 | N1 | H10 | C1 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 123.5° | 120.0° |
| N1 | C6 | C7 | H11 | 120.0° | 120.0° |
| N1 | C6 | C8 | H11 | 119.4° | 120.0° |
| N1 | C6 | C7 | O3 | 40.5° | 0.0° |
| N1 | C6 | C8 | H12 | 180.0° | 180.0° |
| N1 | C6 | C8 | H13 | 60.0° | 60.0° |
| N1 | C6 | C8 | H14 | 60.0° | 60.0° |
| N1 | C6 | C7 | N2 | 137.8° | 180.0° |
| H10 | N1 | C6 | C7 | 127.0° | 25.0° |
| H10 | N1 | C6 | C8 | 5.6° | 95.0° |
| H10 | N1 | C6 | H11 | 113.5° | 145.0° |
| C7 | C6 | C8 | H11 | 116.4° | 120.0° |
| C6 | C7 | O3 | N2 | 178.2° | 180.0° |
| C7 | C6 | C8 | H12 | 55.9° | 60.0° |
| C7 | C6 | C8 | H13 | 175.8° | 180.0° |
| C7 | C6 | C8 | H14 | 64.2° | 60.0° |
| C6 | C7 | N2 | C9 | 179.8° | 180.0° |
| C6 | C7 | N2 | H15 | 0.3° | 0.0° |
| C7 | C6 | N1 | C1 | 53.0° | 155.0° |
| C8 | C6 | C7 | O3 | 83.1° | 120.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H14 | 120.0° | 119.9° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C6 | N1 | C1 | 174.4° | 85.0° |
| C8 | C6 | C7 | N2 | 98.6° | 60.0° |
| H11 | C6 | C7 | O3 | 160.4° | 120.0° |
| H11 | C6 | C8 | H12 | 60.6° | 60.0° |
| H11 | C6 | C8 | H13 | 59.4° | 60.0° |
| H11 | C6 | C8 | H14 | 179.4° | 180.0° |
| H11 | C6 | N1 | C1 | 66.5° | 35.0° |
| H11 | C6 | C7 | N2 | 17.9° | 60.0° |
| O3 | C7 | N2 | C9 | 2.0° | 0.0° |
| O3 | C7 | N2 | H15 | 178.0° | 180.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| C9 | N2 | H15 | C7 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 119.0° | 120.0° |
| N2 | C9 | C10 | H16 | 121.2° | 120.0° |
| N2 | C9 | C11 | H16 | 121.2° | 120.0° |
| N2 | C9 | C10 | O4 | 33.4° | 25.3° |
| N2 | C9 | C11 | H17 | 180.0° | 175.0° |
| N2 | C9 | C11 | H18 | 60.0° | 55.1° |
| N2 | C9 | C11 | H19 | 60.0° | 65.0° |
| N2 | C9 | C10 | N3 | 145.2° | 154.6° |
| H15 | N2 | C9 | C10 | 40.9° | 25.0° |
| H15 | N2 | C9 | C11 | 77.7° | 95.0° |
| H15 | N2 | C9 | H16 | 161.5° | 145.0° |
| C10 | C9 | C11 | H16 | 119.7° | 120.0° |
| C9 | C10 | O4 | N3 | 178.6° | 179.9° |
| C10 | C9 | C11 | H17 | 60.9° | 65.0° |
| C10 | C9 | C11 | H18 | 179.1° | 175.1° |
| C10 | C9 | C11 | H19 | 59.1° | 55.0° |
| C9 | C10 | N3 | C12 | 170.6° | 175.4° |
| C9 | C10 | N3 | C16 | 0.5° | 4.4° |
| C10 | C9 | N2 | C7 | 139.2° | 155.0° |
| C11 | C9 | C10 | O4 | 85.5° | 94.7° |
| C9 | C11 | H17 | H18 | 120.0° | 119.9° |
| C9 | C11 | H17 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H19 | 120.0° | 120.1° |
| C11 | C9 | N2 | C7 | 102.3° | 85.0° |
| C11 | C9 | C10 | N3 | 95.9° | 85.4° |
| H16 | C9 | C10 | O4 | 154.7° | 145.3° |
| H16 | C9 | C11 | H17 | 58.8° | 55.0° |
| H16 | C9 | C11 | H18 | 61.2° | 64.9° |
| H16 | C9 | C11 | H19 | 178.7° | 175.0° |
| H16 | C9 | N2 | C7 | 18.5° | 35.0° |
| H16 | C9 | C10 | N3 | 23.9° | 34.6° |
| O4 | C10 | N3 | C12 | 10.8° | 4.5° |
| O4 | C10 | N3 | C16 | 179.1° | 175.7° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| C12 | N3 | C16 | C10 | 171.3° | 179.8° |
| N3 | C12 | C13 | C14 | 116.3° | 117.8° |
| N3 | C12 | C13 | H20 | 121.6° | 121.0° |
| N3 | C12 | C14 | H20 | 118.8° | 119.5° |
| N3 | C12 | C13 | O5 | 39.6° | 0.1° |
| N3 | C12 | C14 | C15 | 15.6° | 22.2° |
| N3 | C12 | C14 | H21 | 103.7° | 140.6° |
| N3 | C12 | C14 | H22 | 134.9° | 96.1° |
| C12 | N3 | C16 | C15 | 30.8° | 24.4° |
| C12 | N3 | C16 | H25 | 149.5° | 94.5° |
| C12 | N3 | C16 | H26 | 88.0° | 143.2° |
| N3 | C12 | C13 | N4 | 144.2° | 180.0° |
| C16 | N3 | C12 | C13 | 110.8° | 120.6° |
| C16 | N3 | C12 | C14 | 9.9° | 1.2° |
| C16 | N3 | C12 | H20 | 128.2° | 118.3° |
| N3 | C16 | C15 | C14 | 39.1° | 37.3° |
| N3 | C16 | C15 | H25 | 118.7° | 118.8° |
| N3 | C16 | C15 | H26 | 118.8° | 118.8° |
| N3 | C16 | C15 | H23 | 158.0° | 80.9° |
| N3 | C16 | C15 | H24 | 79.8° | 155.3° |
| N3 | C16 | H25 | H26 | 123.6° | 122.4° |
| C13 | C12 | C14 | H20 | 122.0° | 121.1° |
| C12 | C13 | O5 | N4 | 176.2° | 179.9° |
| C13 | C12 | C14 | C15 | 134.8° | 97.2° |
| C13 | C12 | C14 | H21 | 15.5° | 21.1° |
| C13 | C12 | C14 | H22 | 105.9° | 144.4° |
| C12 | C13 | N4 | C17 | 179.4° | 180.0° |
| C12 | C13 | N4 | H27 | 0.6° | 0.0° |
| C13 | C12 | N3 | C10 | 60.6° | 59.5° |
| C14 | C12 | C13 | O5 | 76.8° | 117.9° |
| C12 | C14 | C15 | H21 | 119.3° | 118.4° |
| C12 | C14 | C15 | H22 | 119.3° | 118.4° |
| C12 | C14 | H21 | H22 | 122.1° | 123.3° |
| C12 | C14 | C15 | C16 | 33.9° | 35.7° |
| C12 | C14 | C15 | H23 | 152.8° | 82.6° |
| C12 | C14 | C15 | H24 | 85.0° | 153.5° |
| C14 | C12 | N3 | C10 | 178.7° | 178.9° |
| C14 | C12 | C13 | N4 | 99.5° | 62.2° |
| H20 | C12 | C13 | O5 | 161.1° | 120.9° |
| H20 | C12 | C14 | C15 | 103.2° | 141.7° |
| H20 | C12 | C14 | H21 | 137.5° | 100.0° |
| H20 | C12 | C14 | H22 | 16.1° | 23.3° |
| H20 | C12 | N3 | C10 | 60.4° | 61.5° |
| H20 | C12 | C13 | N4 | 22.6° | 59.0° |
| O5 | C13 | N4 | C17 | 4.3° | 0.1° |
| O5 | C13 | N4 | H27 | 175.6° | 179.9° |
| C15 | C14 | H21 | H22 | 122.1° | 123.2° |
| C14 | C15 | C16 | H23 | 118.9° | 118.2° |
| C14 | C15 | C16 | H24 | 118.9° | 118.0° |
| C14 | C15 | H23 | H24 | 123.2° | 124.0° |
| C14 | C15 | C16 | H25 | 157.9° | 81.5° |
| C14 | C15 | C16 | H26 | 79.6° | 156.1° |
| H21 | C14 | C15 | C16 | 85.4° | 154.1° |
| H21 | C14 | C15 | H23 | 33.5° | 35.8° |
| H21 | C14 | C15 | H24 | 155.7° | 88.1° |
| H22 | C14 | C15 | C16 | 153.2° | 82.7° |
| H22 | C14 | C15 | H23 | 87.9° | 159.0° |
| H22 | C14 | C15 | H24 | 34.3° | 35.1° |
| C16 | C15 | H23 | H24 | 123.2° | 123.8° |
| C15 | C16 | H25 | H26 | 123.6° | 122.3° |
| C15 | C16 | N3 | C10 | 158.0° | 155.8° |
| H23 | C15 | C16 | H25 | 83.3° | 160.3° |
| H23 | C15 | C16 | H26 | 39.3° | 37.9° |
| H24 | C15 | C16 | H25 | 38.9° | 36.5° |
| H24 | C15 | C16 | H26 | 161.5° | 85.9° |
| H25 | C16 | N3 | C10 | 39.2° | 85.4° |
| H26 | C16 | N3 | C10 | 83.3° | 37.0° |
| C17 | N4 | H27 | C13 | 180.0° | 180.0° |
| N4 | C17 | C18 | C19 | 121.5° | 120.0° |
| N4 | C17 | C18 | H28 | 119.9° | 119.9° |
| N4 | C17 | C19 | H28 | 117.9° | 120.0° |
| N4 | C17 | C18 | O6 | 37.5° | 0.0° |
| N4 | C17 | C18 | O9 | 143.6° | 180.0° |
| N4 | C17 | C19 | C20 | 72.9° | 65.0° |
| N4 | C17 | C19 | H29 | 47.1° | 55.0° |
| N4 | C17 | C19 | H30 | 167.1° | 175.0° |
| H27 | N4 | C17 | C18 | 63.2° | 95.1° |
| H27 | N4 | C17 | C19 | 60.5° | 25.0° |
| H27 | N4 | C17 | H28 | 177.6° | 145.0° |
| C18 | C17 | C19 | H28 | 118.5° | 120.0° |
| C17 | C18 | O6 | O9 | 178.9° | 179.9° |
| C18 | C17 | C19 | C20 | 163.5° | 175.0° |
| C18 | C17 | C19 | H29 | 76.6° | 65.0° |
| C18 | C17 | C19 | H30 | 43.5° | 54.9° |
| C17 | C18 | O9 | H34 | 178.9° | 180.0° |
| C18 | C17 | N4 | C13 | 116.8° | 84.9° |
| C19 | C17 | C18 | O6 | 159.0° | 120.0° |
| C19 | C17 | C18 | O9 | 22.1° | 60.0° |
| C17 | C19 | C20 | H29 | 120.0° | 120.0° |
| C17 | C19 | C20 | H30 | 120.0° | 120.0° |
| C17 | C19 | H29 | H30 | 120.1° | 119.9° |
| C17 | C19 | C20 | C21 | 178.1° | 180.0° |
| C17 | C19 | C20 | H31 | 61.0° | 60.0° |
| C17 | C19 | C20 | H32 | 57.3° | 60.0° |
| C19 | C17 | N4 | C13 | 119.5° | 155.0° |
| H28 | C17 | C18 | O6 | 82.4° | 120.0° |
| H28 | C17 | C18 | O9 | 96.5° | 60.1° |
| H28 | C17 | C19 | C20 | 44.9° | 55.0° |
| H28 | C17 | C19 | H29 | 164.9° | 175.0° |
| H28 | C17 | C19 | H30 | 75.0° | 65.0° |
| H28 | C17 | N4 | C13 | 2.4° | 35.0° |
| O6 | C18 | O9 | H34 | 0.0° | 0.0° |
| C20 | C19 | H29 | H30 | 120.1° | 120.1° |
| C19 | C20 | C21 | H31 | 120.9° | 120.0° |
| C19 | C20 | C21 | H32 | 120.8° | 120.0° |
| C19 | C20 | H31 | H32 | 117.3° | 120.0° |
| C19 | C20 | C21 | O7 | 27.2° | 0.0° |
| C19 | C20 | C21 | O8 | 154.1° | 180.0° |
| H29 | C19 | C20 | C21 | 58.1° | 60.0° |
| H29 | C19 | C20 | H31 | 179.0° | 180.0° |
| H29 | C19 | C20 | H32 | 62.7° | 60.0° |
| H30 | C19 | C20 | C21 | 61.9° | 60.0° |
| H30 | C19 | C20 | H31 | 59.0° | 60.0° |
| H30 | C19 | C20 | H32 | 177.2° | 180.0° |
| C21 | C20 | H31 | H32 | 117.3° | 120.0° |
| C20 | C21 | O7 | O8 | 178.6° | 180.0° |
| C20 | C21 | O8 | H33 | 178.7° | 179.9° |
| H31 | C20 | C21 | O7 | 148.0° | 120.0° |
| H31 | C20 | C21 | O8 | 33.3° | 60.0° |
| H32 | C20 | C21 | O7 | 93.7° | 120.0° |
| H32 | C20 | C21 | O8 | 85.0° | 60.0° |
| O7 | C21 | O8 | H33 | 0.0° | 0.0° |
