PRD_000313
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 | 1.47Å | |
| 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 | 1.23Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.47Å | 1.48Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | O5 | doub | 1.21Å | 1.23Å | |
| 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 | 1.48Å | |
| N3 | C16 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.54Å | 1.53Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | O6 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.55Å | 1.49Å | |
| 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 | 1.46Å | 1.48Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | B1 | sing | 1.57Å | 1.55Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| B1 | O7 | sing | 1.42Å | 1.53Å | |
| B1 | O8 | sing | 1.42Å | 1.48Å | |
| O7 | H36 | sing | 0.97Å | 0.95Å | |
| O8 | H37 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 47.75Å | |
| C13 | N4 | sing | 1.35Å | 1.32Å | |
| C7 | N2 | sing | 1.35Å | 1.31Å | |
| C10 | N3 | sing | 1.35Å | 1.32Å |
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° | 109.4° |
| 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° | 109.4° |
| C4 | C3 | H4 | 90.0° | 109.4° |
| C3 | C4 | O2 | 90.0° | 119.9° |
| C3 | C4 | O3 | 90.0° | 120.0° |
| H3 | C3 | H4 | 90.0° | 109.4° |
| O2 | C4 | O3 | 90.0° | 120.1° |
| 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° | 109.4° |
| H6 | C5 | H7 | 90.0° | 109.5° |
| C6 | N1 | H8 | 154.9° | 120.0° |
| N1 | C6 | C7 | 114.7° | 109.5° |
| N1 | C6 | C8 | 113.3° | 109.5° |
| N1 | C6 | H9 | 108.6° | 109.4° |
| C6 | N1 | C1 | 50.1° | 120.0° |
| H8 | N1 | C1 | 155.0° | 120.0° |
| C7 | C6 | C8 | 103.9° | 109.5° |
| C7 | C6 | H9 | 108.0° | 109.5° |
| C6 | C7 | O4 | 120.3° | 119.9° |
| C6 | C7 | N2 | 114.5° | 120.0° |
| C8 | C6 | H9 | 108.0° | 109.4° |
| C6 | C8 | H10 | 109.5° | 109.4° |
| C6 | C8 | H11 | 109.5° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| O4 | C7 | N2 | 125.2° | 120.1° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.4° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| C9 | N2 | H13 | 119.8° | 120.0° |
| N2 | C9 | C10 | 107.2° | 109.5° |
| N2 | C9 | C11 | 114.6° | 109.4° |
| N2 | C9 | H14 | 108.1° | 109.4° |
| C9 | N2 | C7 | 120.5° | 120.0° |
| H13 | N2 | C7 | 119.7° | 120.0° |
| C10 | C9 | C11 | 111.5° | 109.5° |
| C10 | C9 | H14 | 107.6° | 109.5° |
| C9 | C10 | O5 | 119.3° | 120.0° |
| C9 | C10 | N3 | 113.4° | 120.0° |
| C11 | C9 | H14 | 107.6° | 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 | 127.3° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.4° |
| C12 | N3 | C16 | 111.6° | 108.7° |
| N3 | C12 | C13 | 108.8° | 109.9° |
| N3 | C12 | C14 | 102.2° | 107.3° |
| N3 | C12 | H18 | 109.5° | 109.9° |
| C12 | N3 | C10 | 120.9° | 125.6° |
| N3 | C16 | C15 | 102.3° | 104.7° |
| N3 | C16 | H23 | 111.2° | 110.4° |
| N3 | C16 | H24 | 111.2° | 110.4° |
| C16 | N3 | C10 | 127.4° | 125.6° |
| C13 | C12 | C14 | 118.5° | 109.9° |
| C13 | C12 | H18 | 108.7° | 109.9° |
| C12 | C13 | O6 | 119.0° | 120.0° |
| C12 | C13 | N4 | 117.9° | 120.1° |
| C14 | C12 | H18 | 108.8° | 110.0° |
| C12 | C14 | C15 | 109.0° | 102.9° |
| C12 | C14 | H19 | 109.6° | 110.7° |
| C12 | C14 | H20 | 109.6° | 110.7° |
| O6 | C13 | N4 | 123.1° | 120.0° |
| C15 | C14 | H19 | 109.6° | 110.7° |
| C15 | C14 | H20 | 109.6° | 110.7° |
| C14 | C15 | C16 | 107.1° | 101.5° |
| C14 | C15 | H21 | 110.1° | 111.0° |
| C14 | C15 | H22 | 110.1° | 111.0° |
| H19 | C14 | H20 | 109.5° | 110.8° |
| C16 | C15 | H21 | 110.1° | 111.2° |
| C16 | C15 | H22 | 110.1° | 110.9° |
| C15 | C16 | H23 | 111.2° | 110.5° |
| C15 | C16 | H24 | 111.3° | 110.3° |
| H21 | C15 | H22 | 109.5° | 110.9° |
| H23 | C16 | H24 | 109.4° | 110.5° |
| C17 | N4 | H25 | 119.7° | 120.0° |
| N4 | C17 | C18 | 111.1° | 109.5° |
| N4 | C17 | B1 | 115.3° | 109.5° |
| N4 | C17 | H26 | 105.8° | 109.5° |
| C17 | N4 | C13 | 120.5° | 120.0° |
| H25 | N4 | C13 | 119.7° | 120.0° |
| C18 | C17 | B1 | 113.5° | 109.5° |
| C18 | C17 | H26 | 105.1° | 109.5° |
| C17 | C18 | C19 | 109.8° | 109.4° |
| C17 | C18 | C20 | 116.9° | 109.5° |
| C17 | C18 | H27 | 107.5° | 109.5° |
| B1 | C17 | H26 | 105.1° | 109.5° |
| C17 | B1 | O7 | 116.8° | 120.0° |
| C17 | B1 | O8 | 111.0° | 120.0° |
| C19 | C18 | C20 | 106.9° | 109.5° |
| C19 | C18 | H27 | 107.6° | 109.5° |
| C18 | C19 | C21 | 110.2° | 109.5° |
| C18 | C19 | H28 | 109.3° | 109.5° |
| C18 | C19 | H29 | 109.2° | 109.5° |
| C20 | C18 | H27 | 107.8° | 109.5° |
| C18 | C20 | H30 | 109.5° | 109.5° |
| C18 | C20 | H31 | 109.5° | 109.5° |
| C18 | C20 | H32 | 109.5° | 109.5° |
| C21 | C19 | H28 | 109.3° | 109.4° |
| C21 | C19 | H29 | 109.3° | 109.4° |
| C19 | C21 | H33 | 109.5° | 109.5° |
| C19 | C21 | H34 | 109.4° | 109.5° |
| C19 | C21 | H35 | 109.5° | 109.4° |
| H28 | C19 | H29 | 109.5° | 109.5° |
| H30 | C20 | H31 | 109.4° | 109.4° |
| H30 | C20 | H32 | 109.5° | 109.4° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| H33 | C21 | H34 | 109.5° | 109.5° |
| H33 | C21 | H35 | 109.5° | 109.4° |
| H34 | C21 | H35 | 109.4° | 109.5° |
| O7 | B1 | O8 | 119.2° | 120.0° |
| B1 | O7 | H36 | 109.5° | 114.0° |
| B1 | O8 | H37 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 90.0° | 179.7° |
| O1 | C1 | C2 | C3 | 90.0° | 0.0° |
| O1 | C1 | C2 | H1 | 90.0° | 120.0° |
| O1 | C1 | C2 | H2 | 90.0° | 120.0° |
| O1 | C1 | N1 | C6 | 90.0° | 0.0° |
| O1 | C1 | N1 | H8 | 90.0° | 180.0° |
| C1 | C2 | C3 | H1 | 90.0° | 120.1° |
| 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° | 119.9° |
| C2 | C3 | C4 | H3 | 90.0° | 120.1° |
| 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° | 179.9° |
| C3 | C2 | C1 | N1 | 90.0° | 179.8° |
| H1 | C2 | C3 | C4 | 90.0° | 59.9° |
| 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° | 119.9° |
| 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° | 59.9° |
| O2 | C4 | O3 | C5 | 90.0° | 0.1° |
| C4 | O3 | C5 | H5 | 90.0° | 59.9° |
| C4 | O3 | C5 | H6 | 90.0° | 180.0° |
| C4 | O3 | C5 | H7 | 90.0° | 60.0° |
| O3 | C5 | H5 | H6 | 90.0° | 120.0° |
| O3 | C5 | H5 | H7 | 90.0° | 120.0° |
| O3 | C5 | H6 | H7 | 90.0° | 120.0° |
| H5 | C5 | H6 | H7 | 90.0° | 119.9° |
| C6 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 124.2° | 120.1° |
| N1 | C6 | C7 | H9 | 121.3° | 120.0° |
| N1 | C6 | C8 | H9 | 120.4° | 120.0° |
| N1 | C6 | C7 | O4 | 43.6° | 0.0° |
| N1 | C6 | C8 | H10 | 180.0° | 180.0° |
| N1 | C6 | C8 | H11 | 60.0° | 60.0° |
| N1 | C6 | C8 | H12 | 60.0° | 60.0° |
| N1 | C6 | C7 | N2 | 138.0° | 180.0° |
| H8 | N1 | C6 | C7 | 143.6° | 25.1° |
| H8 | N1 | C6 | C8 | 24.6° | 95.0° |
| H8 | N1 | C6 | H9 | 95.5° | 145.1° |
| C7 | C6 | C8 | H9 | 114.5° | 120.0° |
| C6 | C7 | O4 | N2 | 178.2° | 180.0° |
| C7 | C6 | C8 | H10 | 54.9° | 60.0° |
| C7 | C6 | C8 | H11 | 174.9° | 180.0° |
| C7 | C6 | C8 | H12 | 65.1° | 60.0° |
| C6 | C7 | N2 | C9 | 179.3° | 180.0° |
| C6 | C7 | N2 | H13 | 0.7° | 0.1° |
| C7 | C6 | N1 | C1 | 36.4° | 155.0° |
| C8 | C6 | C7 | O4 | 80.6° | 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 | 155.5° | 85.0° |
| C8 | C6 | C7 | N2 | 97.8° | 60.0° |
| H9 | C6 | C7 | O4 | 164.9° | 120.0° |
| H9 | C6 | C8 | H10 | 59.6° | 60.0° |
| H9 | C6 | C8 | H11 | 60.4° | 60.0° |
| H9 | C6 | C8 | H12 | 179.6° | 180.0° |
| H9 | C6 | N1 | C1 | 84.5° | 35.0° |
| H9 | C6 | C7 | N2 | 16.7° | 60.0° |
| O4 | C7 | N2 | C9 | 0.9° | 0.0° |
| O4 | C7 | N2 | H13 | 179.1° | 180.0° |
| H10 | C8 | H11 | H12 | 119.9° | 120.0° |
| C9 | N2 | H13 | C7 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 126.2° | 120.0° |
| N2 | C9 | C10 | H14 | 116.1° | 120.0° |
| N2 | C9 | C11 | H14 | 120.3° | 119.9° |
| N2 | C9 | C10 | O5 | 31.3° | 25.3° |
| N2 | C9 | C11 | H15 | 180.0° | 55.0° |
| N2 | C9 | C11 | H16 | 60.0° | 65.1° |
| N2 | C9 | C11 | H17 | 60.0° | 175.0° |
| N2 | C9 | C10 | N3 | 150.5° | 154.7° |
| H13 | N2 | C9 | C10 | 36.1° | 25.0° |
| H13 | N2 | C9 | C11 | 88.2° | 95.0° |
| H13 | N2 | C9 | H14 | 151.8° | 145.1° |
| C10 | C9 | C11 | H14 | 117.7° | 120.1° |
| C9 | C10 | O5 | N3 | 177.9° | 179.9° |
| C10 | C9 | C11 | H15 | 58.0° | 175.0° |
| C10 | C9 | C11 | H16 | 178.0° | 54.9° |
| C10 | C9 | C11 | H17 | 62.0° | 65.0° |
| C9 | C10 | N3 | C12 | 176.4° | 175.3° |
| C9 | C10 | N3 | C16 | 1.4° | 4.4° |
| C10 | C9 | N2 | C7 | 144.0° | 155.0° |
| C11 | C9 | C10 | O5 | 94.8° | 94.7° |
| C9 | C11 | H15 | H16 | 120.0° | 120.1° |
| C9 | C11 | H15 | H17 | 120.0° | 120.0° |
| C9 | C11 | H16 | H17 | 120.0° | 119.9° |
| C11 | C9 | N2 | C7 | 91.7° | 85.0° |
| C11 | C9 | C10 | N3 | 83.3° | 85.4° |
| H14 | C9 | C10 | O5 | 147.4° | 145.3° |
| H14 | C9 | C11 | H15 | 59.7° | 64.9° |
| H14 | C9 | C11 | H16 | 60.3° | 175.0° |
| H14 | C9 | C11 | H17 | 179.8° | 55.1° |
| H14 | C9 | N2 | C7 | 28.3° | 35.0° |
| H14 | C9 | C10 | N3 | 34.4° | 34.6° |
| O5 | C10 | N3 | C12 | 1.6° | 4.6° |
| O5 | C10 | N3 | C16 | 176.6° | 175.7° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| C12 | N3 | C16 | C10 | 175.4° | 179.7° |
| N3 | C12 | C13 | C14 | 116.1° | 117.8° |
| N3 | C12 | C13 | H18 | 119.2° | 121.0° |
| N3 | C12 | C14 | H18 | 115.8° | 119.5° |
| N3 | C12 | C13 | O6 | 38.7° | 0.0° |
| N3 | C12 | C14 | C15 | 6.0° | 22.2° |
| N3 | C12 | C14 | H19 | 125.9° | 140.5° |
| N3 | C12 | C14 | H20 | 113.9° | 96.2° |
| C12 | N3 | C16 | C15 | 29.2° | 24.4° |
| C12 | N3 | C16 | H23 | 148.0° | 94.4° |
| C12 | N3 | C16 | H24 | 89.7° | 143.2° |
| N3 | C12 | C13 | N4 | 141.8° | 180.0° |
| C16 | N3 | C12 | C13 | 103.9° | 120.7° |
| C16 | N3 | C12 | C14 | 22.2° | 1.3° |
| C16 | N3 | C12 | H18 | 137.4° | 118.3° |
| N3 | C16 | C15 | C14 | 23.7° | 37.3° |
| N3 | C16 | C15 | H23 | 118.9° | 118.8° |
| N3 | C16 | C15 | H24 | 118.8° | 118.7° |
| N3 | C16 | C15 | H21 | 143.3° | 80.8° |
| N3 | C16 | C15 | H22 | 95.9° | 155.3° |
| N3 | C16 | H23 | H24 | 123.3° | 122.3° |
| C13 | C12 | C14 | H18 | 124.7° | 121.1° |
| C12 | C13 | O6 | N4 | 179.4° | 180.0° |
| C13 | C12 | C14 | C15 | 113.5° | 97.2° |
| C13 | C12 | C14 | H19 | 6.4° | 21.1° |
| C13 | C12 | C14 | H20 | 126.5° | 144.4° |
| C12 | C13 | N4 | C17 | 179.6° | 180.0° |
| C12 | C13 | N4 | H25 | 0.4° | 0.0° |
| C13 | C12 | N3 | C10 | 71.8° | 59.6° |
| C14 | C12 | C13 | O6 | 77.3° | 117.9° |
| C12 | C14 | C15 | H19 | 119.9° | 118.3° |
| C12 | C14 | C15 | H20 | 119.9° | 118.4° |
| C12 | C14 | H19 | H20 | 120.2° | 123.3° |
| C12 | C14 | C15 | C16 | 11.3° | 35.7° |
| C12 | C14 | C15 | H21 | 130.9° | 82.5° |
| C12 | C14 | C15 | H22 | 108.3° | 153.6° |
| C14 | C12 | C13 | N4 | 102.2° | 62.2° |
| C14 | C12 | N3 | C10 | 162.1° | 179.0° |
| H18 | C12 | C13 | O6 | 158.0° | 121.0° |
| H18 | C12 | C14 | C15 | 121.8° | 141.7° |
| H18 | C12 | C14 | H19 | 118.3° | 100.0° |
| H18 | C12 | C14 | H20 | 1.9° | 23.3° |
| H18 | C12 | C13 | N4 | 22.6° | 59.0° |
| H18 | C12 | N3 | C10 | 46.9° | 61.5° |
| O6 | C13 | N4 | C17 | 0.1° | 0.0° |
| O6 | C13 | N4 | H25 | 179.9° | 179.9° |
| C15 | C14 | H19 | H20 | 120.2° | 123.2° |
| C14 | C15 | C16 | H21 | 119.6° | 118.1° |
| C14 | C15 | C16 | H22 | 119.6° | 118.0° |
| C14 | C15 | H21 | H22 | 121.1° | 123.9° |
| C14 | C15 | C16 | H23 | 142.5° | 81.5° |
| C14 | C15 | C16 | H24 | 95.2° | 156.0° |
| H19 | C14 | C15 | C16 | 108.6° | 154.0° |
| H19 | C14 | C15 | H21 | 11.0° | 35.8° |
| H19 | C14 | C15 | H22 | 131.8° | 88.1° |
| H20 | C14 | C15 | C16 | 131.2° | 82.7° |
| H20 | C14 | C15 | H21 | 109.1° | 159.1° |
| H20 | C14 | C15 | H22 | 11.6° | 35.2° |
| C16 | C15 | H21 | H22 | 121.1° | 123.9° |
| C15 | C16 | H23 | H24 | 123.3° | 122.4° |
| C15 | C16 | N3 | C10 | 155.5° | 155.8° |
| H21 | C15 | C16 | H23 | 97.9° | 160.4° |
| H21 | C15 | C16 | H24 | 24.4° | 37.9° |
| H22 | C15 | C16 | H23 | 22.9° | 36.5° |
| H22 | C15 | C16 | H24 | 145.2° | 86.0° |
| H23 | C16 | N3 | C10 | 36.6° | 85.3° |
| H24 | C16 | N3 | C10 | 85.7° | 37.1° |
| C17 | N4 | H25 | C13 | 180.0° | 179.9° |
| N4 | C17 | C18 | B1 | 131.8° | 120.0° |
| N4 | C17 | C18 | H26 | 114.0° | 120.0° |
| N4 | C17 | B1 | H26 | 116.0° | 120.0° |
| N4 | C17 | C18 | C19 | 64.5° | 175.0° |
| N4 | C17 | C18 | C20 | 57.4° | 55.0° |
| N4 | C17 | C18 | H27 | 178.8° | 65.0° |
| N4 | C17 | B1 | O7 | 162.8° | 150.0° |
| N4 | C17 | B1 | O8 | 56.1° | 30.0° |
| H25 | N4 | C17 | C18 | 58.0° | 45.0° |
| H25 | N4 | C17 | B1 | 72.9° | 75.0° |
| H25 | N4 | C17 | H26 | 171.5° | 165.0° |
| C18 | C17 | B1 | H26 | 114.2° | 120.0° |
| C17 | C18 | C19 | C20 | 127.7° | 120.0° |
| C17 | C18 | C19 | H27 | 116.7° | 120.0° |
| C17 | C18 | C20 | H27 | 121.2° | 120.0° |
| C17 | C18 | C19 | C21 | 75.7° | 175.0° |
| C17 | C18 | C19 | H28 | 44.4° | 55.0° |
| C17 | C18 | C19 | H29 | 164.2° | 65.0° |
| C17 | C18 | C20 | H30 | 180.0° | 60.0° |
| C17 | C18 | C20 | H31 | 60.0° | 180.0° |
| C17 | C18 | C20 | H32 | 60.0° | 60.0° |
| C18 | C17 | B1 | O7 | 33.0° | 90.0° |
| C18 | C17 | B1 | O8 | 174.2° | 90.0° |
| C18 | C17 | N4 | C13 | 122.0° | 135.0° |
| B1 | C17 | C18 | C19 | 163.7° | 65.0° |
| B1 | C17 | C18 | C20 | 74.4° | 175.0° |
| B1 | C17 | C18 | H27 | 46.9° | 55.0° |
| C17 | B1 | O7 | O8 | 137.8° | 179.9° |
| C17 | B1 | O7 | H36 | 180.0° | 0.0° |
| C17 | B1 | O8 | H37 | 180.0° | 0.1° |
| B1 | C17 | N4 | C13 | 107.1° | 105.0° |
| H26 | C17 | C18 | C19 | 49.5° | 55.0° |
| H26 | C17 | C18 | C20 | 171.4° | 65.0° |
| H26 | C17 | C18 | H27 | 67.3° | 175.0° |
| H26 | C17 | B1 | O7 | 81.2° | 30.0° |
| H26 | C17 | B1 | O8 | 59.9° | 150.0° |
| H26 | C17 | N4 | C13 | 8.5° | 15.0° |
| C19 | C18 | C20 | H27 | 115.4° | 120.0° |
| C18 | C19 | C21 | H28 | 120.1° | 120.0° |
| C18 | C19 | C21 | H29 | 120.1° | 120.0° |
| C18 | C19 | H28 | H29 | 119.6° | 120.1° |
| C19 | C18 | C20 | H30 | 56.6° | 180.0° |
| C19 | C18 | C20 | H31 | 63.4° | 60.0° |
| C19 | C18 | C20 | H32 | 176.6° | 60.0° |
| C18 | C19 | C21 | H33 | 180.0° | 180.0° |
| C18 | C19 | C21 | H34 | 60.0° | 60.0° |
| C18 | C19 | C21 | H35 | 60.0° | 60.0° |
| C20 | C18 | C19 | C21 | 156.6° | 65.0° |
| C20 | C18 | C19 | H28 | 83.3° | 175.1° |
| C20 | C18 | C19 | H29 | 36.5° | 55.0° |
| C18 | C20 | H30 | H31 | 120.0° | 120.0° |
| C18 | C20 | H30 | H32 | 120.0° | 120.0° |
| C18 | C20 | H31 | H32 | 120.0° | 120.0° |
| H27 | C18 | C19 | C21 | 41.0° | 55.0° |
| H27 | C18 | C19 | H28 | 161.1° | 64.9° |
| H27 | C18 | C19 | H29 | 79.1° | 175.0° |
| H27 | C18 | C20 | H30 | 58.8° | 60.0° |
| H27 | C18 | C20 | H31 | 178.8° | 60.0° |
| H27 | C18 | C20 | H32 | 61.2° | 180.0° |
| C21 | C19 | H28 | H29 | 119.7° | 120.0° |
| C19 | C21 | H33 | H34 | 120.0° | 120.0° |
| C19 | C21 | H33 | H35 | 120.0° | 119.9° |
| C19 | C21 | H34 | H35 | 120.0° | 120.0° |
| H28 | C19 | C21 | H33 | 59.9° | 60.0° |
| H28 | C19 | C21 | H34 | 179.9° | 180.0° |
| H28 | C19 | C21 | H35 | 60.1° | 59.9° |
| H29 | C19 | C21 | H33 | 59.9° | 60.0° |
| H29 | C19 | C21 | H34 | 60.1° | 60.0° |
| H29 | C19 | C21 | H35 | 179.9° | 180.0° |
| H30 | C20 | H31 | H32 | 120.0° | 119.9° |
| H33 | C21 | H34 | H35 | 120.0° | 120.0° |
| O7 | B1 | O8 | H37 | 39.9° | 180.0° |
| O8 | B1 | O7 | H36 | 42.2° | 180.0° |
