PRD_000316
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C3 | C4 | sing | 1.51Å | 0.00Å | |
| C3 | H3 | sing | 1.09Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| C4 | O2 | doub | 1.21Å | 0.00Å | |
| C4 | O3 | sing | 1.34Å | 0.00Å | |
| O3 | C5 | sing | 1.45Å | 0.00Å | |
| C5 | H5 | sing | 1.09Å | 0.00Å | |
| C5 | H6 | sing | 1.09Å | 0.00Å | |
| C5 | H7 | sing | 1.09Å | 0.00Å | |
| N1 | C6 | sing | 1.46Å | 1.48Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.26Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.46Å | 1.49Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | O5 | doub | 1.21Å | 1.22Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.47Å | 1.45Å | |
| N3 | C16 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.54Å | 1.54Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | O6 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.55Å | 1.48Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.51Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | C17 | sing | 1.47Å | 1.48Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | B1 | sing | 1.57Å | 1.55Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | 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 | |
| B1 | O7 | sing | 1.42Å | 1.47Å | |
| B1 | O8 | sing | 1.42Å | 1.49Å | |
| O7 | H34 | sing | 0.97Å | 0.95Å | |
| O8 | H35 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 47.95Å | |
| C13 | N4 | sing | 1.35Å | 1.33Å | |
| C7 | N2 | sing | 1.35Å | 1.32Å | |
| C10 | N3 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 90.0° | 120.0° |
| O1 | C1 | N1 | 90.0° | 120.0° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C1 | C2 | H1 | 90.0° | 109.5° |
| C1 | C2 | H2 | 90.0° | 109.5° |
| C2 | C1 | N1 | 90.0° | 120.0° |
| C3 | C2 | H1 | 90.0° | 109.5° |
| C3 | C2 | H2 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C2 | C3 | H3 | 90.0° | 109.5° |
| C2 | C3 | H4 | 90.0° | 109.5° |
| H1 | C2 | H2 | 90.0° | 109.5° |
| C4 | C3 | H3 | 90.0° | 109.5° |
| C4 | C3 | H4 | 90.0° | 109.5° |
| C3 | C4 | O2 | 90.0° | 120.0° |
| C3 | C4 | O3 | 90.0° | 120.0° |
| H3 | C3 | H4 | 90.0° | 109.4° |
| O2 | C4 | O3 | 90.0° | 120.0° |
| C4 | O3 | C5 | 90.0° | 117.0° |
| O3 | C5 | H5 | 90.0° | 109.5° |
| O3 | C5 | H6 | 90.0° | 109.5° |
| O3 | C5 | H7 | 90.0° | 109.5° |
| H5 | C5 | H6 | 90.0° | 109.4° |
| H5 | C5 | H7 | 90.0° | 109.5° |
| H6 | C5 | H7 | 90.0° | 109.5° |
| C6 | N1 | H8 | 159.5° | 120.0° |
| N1 | C6 | C7 | 118.9° | 109.5° |
| N1 | C6 | C8 | 108.4° | 109.5° |
| N1 | C6 | H9 | 107.2° | 109.5° |
| C6 | N1 | C1 | 41.1° | 120.0° |
| H8 | N1 | C1 | 159.5° | 120.0° |
| C7 | C6 | C8 | 108.2° | 109.5° |
| C7 | C6 | H9 | 106.8° | 109.5° |
| C6 | C7 | O4 | 124.9° | 120.0° |
| C6 | C7 | N2 | 113.1° | 120.0° |
| C8 | C6 | H9 | 106.8° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.5° |
| C6 | C8 | H11 | 109.5° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| O4 | C7 | N2 | 122.0° | 120.0° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| C9 | N2 | H13 | 119.2° | 120.0° |
| N2 | C9 | C10 | 107.3° | 109.5° |
| N2 | C9 | C11 | 107.9° | 109.5° |
| N2 | C9 | H14 | 110.7° | 109.5° |
| C9 | N2 | C7 | 121.6° | 120.0° |
| H13 | N2 | C7 | 119.2° | 120.0° |
| C10 | C9 | C11 | 110.3° | 109.5° |
| C10 | C9 | H14 | 110.2° | 109.5° |
| C9 | C10 | O5 | 116.7° | 120.0° |
| C9 | C10 | N3 | 116.5° | 120.0° |
| C11 | C9 | H14 | 110.3° | 109.5° |
| C9 | C11 | H15 | 109.5° | 109.5° |
| C9 | C11 | H16 | 109.5° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.4° |
| O5 | C10 | N3 | 126.7° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| C12 | N3 | C16 | 113.1° | 108.7° |
| N3 | C12 | C13 | 109.5° | 109.9° |
| N3 | C12 | C14 | 104.6° | 107.3° |
| N3 | C12 | H18 | 113.5° | 109.9° |
| C12 | N3 | C10 | 122.5° | 125.6° |
| N3 | C16 | C15 | 103.5° | 104.7° |
| N3 | C16 | H23 | 110.9° | 110.4° |
| N3 | C16 | H24 | 110.9° | 110.3° |
| C16 | N3 | C10 | 124.4° | 125.6° |
| C13 | C12 | C14 | 104.3° | 109.9° |
| C13 | C12 | H18 | 112.2° | 109.9° |
| C12 | C13 | O6 | 119.3° | 120.0° |
| C12 | C13 | N4 | 118.5° | 120.0° |
| C14 | C12 | H18 | 112.1° | 110.0° |
| C12 | C14 | C15 | 106.1° | 102.9° |
| C12 | C14 | H19 | 110.3° | 110.7° |
| C12 | C14 | H20 | 110.3° | 110.7° |
| O6 | C13 | N4 | 122.0° | 120.0° |
| C15 | C14 | H19 | 110.3° | 110.7° |
| C15 | C14 | H20 | 110.3° | 110.8° |
| C14 | C15 | C16 | 108.4° | 101.5° |
| C14 | C15 | H21 | 109.7° | 111.0° |
| C14 | C15 | H22 | 109.7° | 110.9° |
| H19 | C14 | H20 | 109.4° | 110.8° |
| C16 | C15 | H21 | 109.7° | 111.2° |
| C16 | C15 | H22 | 109.8° | 110.9° |
| C15 | C16 | H23 | 111.0° | 110.5° |
| C15 | C16 | H24 | 111.0° | 110.4° |
| H21 | C15 | H22 | 109.5° | 110.9° |
| H23 | C16 | H24 | 109.5° | 110.4° |
| C17 | N4 | H25 | 118.0° | 120.0° |
| N4 | C17 | C18 | 111.1° | 109.5° |
| N4 | C17 | B1 | 108.3° | 109.5° |
| N4 | C17 | H26 | 108.1° | 109.4° |
| C17 | N4 | C13 | 124.0° | 120.0° |
| H25 | N4 | C13 | 118.0° | 120.0° |
| C18 | C17 | B1 | 114.6° | 109.5° |
| C18 | C17 | H26 | 107.3° | 109.5° |
| C17 | C18 | C19 | 110.5° | 109.5° |
| C17 | C18 | C20 | 115.7° | 109.5° |
| C17 | C18 | H27 | 106.7° | 109.5° |
| B1 | C17 | H26 | 107.2° | 109.5° |
| C17 | B1 | O7 | 114.2° | 120.0° |
| C17 | B1 | O8 | 111.0° | 119.9° |
| C19 | C18 | C20 | 109.6° | 109.4° |
| C19 | C18 | H27 | 107.1° | 109.5° |
| C18 | C19 | H28 | 109.5° | 109.5° |
| C18 | C19 | H29 | 109.5° | 109.5° |
| C18 | C19 | H30 | 109.5° | 109.4° |
| C20 | C18 | H27 | 106.8° | 109.4° |
| C18 | C20 | H31 | 109.5° | 109.5° |
| C18 | C20 | H32 | 109.5° | 109.5° |
| C18 | C20 | H33 | 109.4° | 109.5° |
| H28 | C19 | H29 | 109.4° | 109.5° |
| H28 | C19 | H30 | 109.5° | 109.5° |
| H29 | C19 | H30 | 109.5° | 109.4° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| H31 | C20 | H33 | 109.5° | 109.4° |
| H32 | C20 | H33 | 109.5° | 109.4° |
| O7 | B1 | O8 | 111.9° | 120.1° |
| B1 | O7 | H34 | 109.5° | 114.0° |
| B1 | O8 | H35 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 90.0° | 179.6° |
| O1 | C1 | C2 | C3 | 90.0° | 0.1° |
| O1 | C1 | C2 | H1 | 90.0° | 119.9° |
| O1 | C1 | C2 | H2 | 90.0° | 120.1° |
| O1 | C1 | N1 | C6 | 90.0° | 0.1° |
| O1 | C1 | N1 | H8 | 90.0° | 180.0° |
| C1 | C2 | C3 | H1 | 90.0° | 120.0° |
| C1 | C2 | C3 | H2 | 90.0° | 120.0° |
| C1 | C2 | H1 | H2 | 90.0° | 120.0° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C1 | C2 | C3 | H3 | 90.0° | 60.0° |
| C1 | C2 | C3 | H4 | 90.0° | 60.0° |
| C2 | C1 | N1 | C6 | 90.0° | 179.7° |
| C2 | C1 | N1 | H8 | 90.0° | 0.3° |
| C3 | C2 | H1 | H2 | 90.0° | 120.0° |
| C2 | C3 | C4 | H3 | 90.0° | 120.0° |
| C2 | C3 | C4 | H4 | 90.0° | 120.0° |
| C2 | C3 | H3 | H4 | 90.0° | 120.0° |
| C2 | C3 | C4 | O2 | 90.0° | 0.0° |
| C2 | C3 | C4 | O3 | 90.0° | 180.0° |
| C3 | C2 | C1 | N1 | 90.0° | 179.7° |
| H1 | C2 | C3 | C4 | 90.0° | 60.0° |
| H1 | C2 | C3 | H3 | 90.0° | 180.0° |
| H1 | C2 | C3 | H4 | 90.0° | 60.0° |
| H1 | C2 | C1 | N1 | 90.0° | 59.7° |
| H2 | C2 | C3 | C4 | 90.0° | 60.0° |
| H2 | C2 | C3 | H3 | 90.0° | 60.0° |
| H2 | C2 | C3 | H4 | 90.0° | 180.0° |
| H2 | C2 | C1 | N1 | 90.0° | 60.3° |
| C4 | C3 | H3 | H4 | 90.0° | 120.0° |
| C3 | C4 | O2 | O3 | 90.0° | 180.0° |
| C3 | C4 | O3 | C5 | 90.0° | 180.0° |
| H3 | C3 | C4 | O2 | 90.0° | 120.0° |
| H3 | C3 | C4 | O3 | 90.0° | 60.0° |
| H4 | C3 | C4 | O2 | 90.0° | 120.0° |
| H4 | C3 | C4 | O3 | 90.0° | 60.0° |
| O2 | C4 | O3 | C5 | 90.0° | 0.0° |
| C4 | O3 | C5 | H5 | 90.0° | 60.0° |
| C4 | O3 | C5 | H6 | 90.0° | 179.9° |
| C4 | O3 | C5 | H7 | 90.0° | 60.0° |
| O3 | C5 | H5 | H6 | 90.0° | 119.9° |
| O3 | C5 | H5 | H7 | 90.0° | 120.1° |
| O3 | C5 | H6 | H7 | 90.0° | 120.1° |
| H5 | C5 | H6 | H7 | 90.0° | 120.0° |
| C6 | N1 | H8 | C1 | 179.9° | 180.0° |
| N1 | C6 | C7 | C8 | 124.1° | 120.0° |
| N1 | C6 | C7 | H9 | 121.3° | 120.0° |
| N1 | C6 | C8 | H9 | 115.2° | 120.0° |
| N1 | C6 | C7 | O4 | 41.5° | 0.0° |
| N1 | C6 | C8 | H10 | 180.0° | 60.0° |
| N1 | C6 | C8 | H11 | 60.0° | 180.0° |
| N1 | C6 | C8 | H12 | 60.0° | 60.0° |
| N1 | C6 | C7 | N2 | 139.2° | 180.0° |
| H8 | N1 | C6 | C7 | 133.2° | 25.0° |
| H8 | N1 | C6 | C8 | 9.2° | 95.0° |
| H8 | N1 | C6 | H9 | 105.7° | 145.0° |
| C7 | C6 | C8 | H9 | 114.6° | 120.0° |
| C6 | C7 | O4 | N2 | 179.2° | 180.0° |
| C7 | C6 | C8 | H10 | 49.8° | 60.0° |
| C7 | C6 | C8 | H11 | 169.8° | 60.0° |
| C7 | C6 | C8 | H12 | 70.2° | 180.0° |
| C6 | C7 | N2 | C9 | 180.0° | 180.0° |
| C6 | C7 | N2 | H13 | 0.0° | 0.0° |
| C7 | C6 | N1 | C1 | 46.9° | 155.0° |
| C8 | C6 | C7 | O4 | 82.6° | 120.0° |
| C6 | C8 | H10 | H11 | 120.0° | 120.0° |
| C6 | C8 | H10 | H12 | 120.0° | 120.0° |
| C6 | C8 | H11 | H12 | 120.0° | 120.0° |
| C8 | C6 | N1 | C1 | 170.9° | 85.0° |
| C8 | C6 | C7 | N2 | 96.7° | 60.0° |
| H9 | C6 | C7 | O4 | 162.9° | 120.0° |
| H9 | C6 | C8 | H10 | 64.8° | 180.0° |
| H9 | C6 | C8 | H11 | 55.2° | 60.0° |
| H9 | C6 | C8 | H12 | 175.2° | 60.0° |
| H9 | C6 | N1 | C1 | 74.2° | 35.0° |
| H9 | C6 | C7 | N2 | 17.9° | 60.0° |
| O4 | C7 | N2 | C9 | 0.7° | 0.0° |
| O4 | C7 | N2 | H13 | 179.3° | 180.0° |
| H10 | C8 | H11 | H12 | 120.0° | 119.9° |
| C9 | N2 | H13 | C7 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 117.3° | 120.0° |
| N2 | C9 | C10 | H14 | 120.6° | 120.0° |
| N2 | C9 | C11 | H14 | 121.0° | 120.0° |
| N2 | C9 | C10 | O5 | 31.9° | 25.3° |
| N2 | C9 | C11 | H15 | 180.0° | 65.0° |
| N2 | C9 | C11 | H16 | 60.0° | 175.1° |
| N2 | C9 | C11 | H17 | 60.0° | 55.0° |
| N2 | C9 | C10 | N3 | 150.0° | 154.7° |
| H13 | N2 | C9 | C10 | 38.9° | 25.0° |
| H13 | N2 | C9 | C11 | 80.0° | 95.0° |
| H13 | N2 | C9 | H14 | 159.2° | 145.0° |
| C10 | C9 | C11 | H14 | 122.0° | 120.0° |
| C9 | C10 | O5 | N3 | 177.9° | 180.0° |
| C10 | C9 | C11 | H15 | 63.1° | 55.0° |
| C10 | C9 | C11 | H16 | 176.9° | 65.0° |
| C10 | C9 | C11 | H17 | 56.9° | 175.0° |
| C9 | C10 | N3 | C12 | 176.4° | 175.4° |
| C9 | C10 | N3 | C16 | 0.5° | 4.3° |
| C10 | C9 | N2 | C7 | 141.2° | 155.0° |
| C11 | C9 | C10 | O5 | 85.4° | 94.7° |
| C9 | C11 | H15 | H16 | 120.0° | 120.0° |
| C9 | C11 | H15 | H17 | 120.0° | 120.0° |
| C9 | C11 | H16 | H17 | 120.0° | 120.0° |
| C11 | C9 | N2 | C7 | 100.0° | 85.0° |
| C11 | C9 | C10 | N3 | 92.7° | 85.3° |
| H14 | C9 | C10 | O5 | 152.5° | 145.3° |
| H14 | C9 | C11 | H15 | 58.9° | 175.0° |
| H14 | C9 | C11 | H16 | 61.1° | 55.0° |
| H14 | C9 | C11 | H17 | 179.0° | 65.0° |
| H14 | C9 | N2 | C7 | 20.8° | 35.0° |
| H14 | C9 | C10 | N3 | 29.4° | 34.6° |
| O5 | C10 | N3 | C12 | 1.5° | 4.6° |
| O5 | C10 | N3 | C16 | 178.4° | 175.7° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| C12 | N3 | C16 | C10 | 177.2° | 179.7° |
| N3 | C12 | C13 | C14 | 111.5° | 117.8° |
| N3 | C12 | C13 | H18 | 127.0° | 121.0° |
| N3 | C12 | C14 | H18 | 123.4° | 119.5° |
| N3 | C12 | C13 | O6 | 36.4° | 0.0° |
| N3 | C12 | C14 | C15 | 14.3° | 22.2° |
| N3 | C12 | C14 | H19 | 105.2° | 140.5° |
| N3 | C12 | C14 | H20 | 133.8° | 96.2° |
| C12 | N3 | C16 | C15 | 10.2° | 24.5° |
| C12 | N3 | C16 | H23 | 129.3° | 94.5° |
| C12 | N3 | C16 | H24 | 108.8° | 143.2° |
| N3 | C12 | C13 | N4 | 147.1° | 180.0° |
| C16 | N3 | C12 | C13 | 113.6° | 120.7° |
| C16 | N3 | C12 | C14 | 2.3° | 1.3° |
| C16 | N3 | C12 | H18 | 120.2° | 118.3° |
| N3 | C16 | C15 | C14 | 19.3° | 37.4° |
| N3 | C16 | C15 | H23 | 119.0° | 118.9° |
| N3 | C16 | C15 | H24 | 119.0° | 118.7° |
| N3 | C16 | C15 | H21 | 139.1° | 80.8° |
| N3 | C16 | C15 | H22 | 100.6° | 155.3° |
| N3 | C16 | H23 | H24 | 122.7° | 122.2° |
| C13 | C12 | C14 | H18 | 121.7° | 121.1° |
| C12 | C13 | O6 | N4 | 176.3° | 180.0° |
| C13 | C12 | C14 | C15 | 129.3° | 97.2° |
| C13 | C12 | C14 | H19 | 9.8° | 21.1° |
| C13 | C12 | C14 | H20 | 111.2° | 144.4° |
| C12 | C13 | N4 | C17 | 177.5° | 180.0° |
| C12 | C13 | N4 | H25 | 2.6° | 0.0° |
| C13 | C12 | N3 | C10 | 63.7° | 59.6° |
| C14 | C12 | C13 | O6 | 75.1° | 117.8° |
| C12 | C14 | C15 | H19 | 119.5° | 118.3° |
| C12 | C14 | C15 | H20 | 119.5° | 118.4° |
| C12 | C14 | H19 | H20 | 121.6° | 123.2° |
| C12 | C14 | C15 | C16 | 21.1° | 35.7° |
| C12 | C14 | C15 | H21 | 140.9° | 82.6° |
| C12 | C14 | C15 | H22 | 98.7° | 153.6° |
| C14 | C12 | C13 | N4 | 101.4° | 62.2° |
| C14 | C12 | N3 | C10 | 174.9° | 179.0° |
| H18 | C12 | C13 | O6 | 163.4° | 121.0° |
| H18 | C12 | C14 | C15 | 109.1° | 141.7° |
| H18 | C12 | C14 | H19 | 131.4° | 100.0° |
| H18 | C12 | C14 | H20 | 10.4° | 23.3° |
| H18 | C12 | C13 | N4 | 20.2° | 59.0° |
| H18 | C12 | N3 | C10 | 62.6° | 61.5° |
| O6 | C13 | N4 | C17 | 1.1° | 0.0° |
| O6 | C13 | N4 | H25 | 178.9° | 180.0° |
| C15 | C14 | H19 | H20 | 121.6° | 123.3° |
| C14 | C15 | C16 | H21 | 119.8° | 118.2° |
| C14 | C15 | C16 | H22 | 119.8° | 117.9° |
| C14 | C15 | H21 | H22 | 120.5° | 123.9° |
| C14 | C15 | C16 | H23 | 138.3° | 81.5° |
| C14 | C15 | C16 | H24 | 99.8° | 156.1° |
| H19 | C14 | C15 | C16 | 98.4° | 154.1° |
| H19 | C14 | C15 | H21 | 21.4° | 35.7° |
| H19 | C14 | C15 | H22 | 141.8° | 88.1° |
| H20 | C14 | C15 | C16 | 140.6° | 82.6° |
| H20 | C14 | C15 | H21 | 99.6° | 159.1° |
| H20 | C14 | C15 | H22 | 20.7° | 35.2° |
| C16 | C15 | H21 | H22 | 120.5° | 123.9° |
| C15 | C16 | H23 | H24 | 122.8° | 122.4° |
| C15 | C16 | N3 | C10 | 172.6° | 155.8° |
| H21 | C15 | C16 | H23 | 101.9° | 160.3° |
| H21 | C15 | C16 | H24 | 20.0° | 37.9° |
| H22 | C15 | C16 | H23 | 18.5° | 36.4° |
| H22 | C15 | C16 | H24 | 140.4° | 86.0° |
| H23 | C16 | N3 | C10 | 53.5° | 85.2° |
| H24 | C16 | N3 | C10 | 68.3° | 37.1° |
| C17 | N4 | H25 | C13 | 180.0° | 180.0° |
| N4 | C17 | C18 | B1 | 123.1° | 120.0° |
| N4 | C17 | C18 | H26 | 118.0° | 120.0° |
| N4 | C17 | B1 | H26 | 116.5° | 119.9° |
| N4 | C17 | C18 | C19 | 70.6° | 180.0° |
| N4 | C17 | C18 | C20 | 54.7° | 60.0° |
| N4 | C17 | C18 | H27 | 173.3° | 60.0° |
| N4 | C17 | B1 | O7 | 173.9° | 0.0° |
| N4 | C17 | B1 | O8 | 58.5° | 180.0° |
| H25 | N4 | C17 | C18 | 66.6° | 45.0° |
| H25 | N4 | C17 | B1 | 60.0° | 75.0° |
| H25 | N4 | C17 | H26 | 175.9° | 165.0° |
| C18 | C17 | B1 | H26 | 118.9° | 120.1° |
| C17 | C18 | C19 | C20 | 128.7° | 120.0° |
| C17 | C18 | C19 | H27 | 115.8° | 120.1° |
| C17 | C18 | C20 | H27 | 118.5° | 120.1° |
| C17 | C18 | C19 | H28 | 180.0° | 59.9° |
| C17 | C18 | C19 | H29 | 60.0° | 180.0° |
| C17 | C18 | C19 | H30 | 60.0° | 60.0° |
| C17 | C18 | C20 | H31 | 180.0° | 60.0° |
| C17 | C18 | C20 | H32 | 60.0° | 180.0° |
| C17 | C18 | C20 | H33 | 60.0° | 60.0° |
| C18 | C17 | B1 | O7 | 49.3° | 120.0° |
| C18 | C17 | B1 | O8 | 176.9° | 60.0° |
| C18 | C17 | N4 | C13 | 113.4° | 135.0° |
| B1 | C17 | C18 | C19 | 166.3° | 60.0° |
| B1 | C17 | C18 | C20 | 68.4° | 180.0° |
| B1 | C17 | C18 | H27 | 50.2° | 60.0° |
| C17 | B1 | O7 | O8 | 127.1° | 180.0° |
| C17 | B1 | O7 | H34 | 180.0° | 180.0° |
| C17 | B1 | O8 | H35 | 180.0° | 180.0° |
| B1 | C17 | N4 | C13 | 120.0° | 105.0° |
| H26 | C17 | C18 | C19 | 47.4° | 60.0° |
| H26 | C17 | C18 | C20 | 172.7° | 60.0° |
| H26 | C17 | C18 | H27 | 68.7° | 180.0° |
| H26 | C17 | B1 | O7 | 69.6° | 120.0° |
| H26 | C17 | B1 | O8 | 58.0° | 60.1° |
| H26 | C17 | N4 | C13 | 4.1° | 15.0° |
| C19 | C18 | C20 | H27 | 115.7° | 119.9° |
| C18 | C19 | H28 | H29 | 120.0° | 120.1° |
| C18 | C19 | H28 | H30 | 120.0° | 119.9° |
| C18 | C19 | H29 | H30 | 120.0° | 119.9° |
| C19 | C18 | C20 | H31 | 54.2° | 180.0° |
| C19 | C18 | C20 | H32 | 65.8° | 59.9° |
| C19 | C18 | C20 | H33 | 174.2° | 60.0° |
| C20 | C18 | C19 | H28 | 51.3° | 60.1° |
| C20 | C18 | C19 | H29 | 171.3° | 60.0° |
| C20 | C18 | C19 | H30 | 68.7° | 180.0° |
| C18 | C20 | H31 | H32 | 120.0° | 120.1° |
| C18 | C20 | H31 | H33 | 120.0° | 120.0° |
| C18 | C20 | H32 | H33 | 120.0° | 120.0° |
| H27 | C18 | C19 | H28 | 64.2° | 180.0° |
| H27 | C18 | C19 | H29 | 55.8° | 59.9° |
| H27 | C18 | C19 | H30 | 175.8° | 60.0° |
| H27 | C18 | C20 | H31 | 61.5° | 60.0° |
| H27 | C18 | C20 | H32 | 178.5° | 60.0° |
| H27 | C18 | C20 | H33 | 58.5° | 180.0° |
| H28 | C19 | H29 | H30 | 120.0° | 120.0° |
| H31 | C20 | H32 | H33 | 120.0° | 119.9° |
| O7 | B1 | O8 | H35 | 51.2° | 0.0° |
| O8 | B1 | O7 | H34 | 52.9° | 0.0° |
