PRD_000318
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 | 1.47Å | 1.49Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| 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 | 1.47Å | 1.49Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.50Å | |
| 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 | 1.47Å | |
| N3 | C16 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.54Å | 1.55Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | O6 | doub | 1.21Å | 1.27Å | |
| C14 | C15 | sing | 1.55Å | 1.50Å | |
| 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 | 1.58Å | |
| C17 | B1 | sing | 1.57Å | 1.58Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| 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 | 1.51Å | |
| B1 | O8 | sing | 1.42Å | 1.51Å | |
| O7 | H36 | sing | 0.97Å | 0.95Å | |
| O8 | H37 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 47.65Å | |
| C13 | N4 | sing | 1.35Å | 1.30Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| 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° | 109.4° |
| C1 | C2 | H2 | 90.0° | 109.5° |
| C2 | C1 | N1 | 90.0° | 120.0° |
| C3 | C2 | H1 | 90.0° | 109.4° |
| 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° | 120.1° |
| 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° | 109.5° |
| H5 | C5 | H7 | 90.0° | 109.5° |
| H6 | C5 | H7 | 90.0° | 109.5° |
| C6 | N1 | H8 | 152.9° | 120.0° |
| N1 | C6 | C7 | 112.2° | 109.5° |
| N1 | C6 | C8 | 122.2° | 109.5° |
| N1 | C6 | H9 | 106.0° | 109.5° |
| C6 | N1 | C1 | 54.1° | 120.0° |
| H8 | N1 | C1 | 153.0° | 120.0° |
| C7 | C6 | C8 | 104.1° | 109.5° |
| C7 | C6 | H9 | 105.4° | 109.5° |
| C6 | C7 | O4 | 119.4° | 120.0° |
| C6 | C7 | N2 | 112.1° | 120.0° |
| C8 | C6 | H9 | 105.7° | 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 | 128.5° | 120.0° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| C9 | N2 | H13 | 123.0° | 120.0° |
| N2 | C9 | C10 | 107.4° | 109.4° |
| N2 | C9 | C11 | 110.6° | 109.5° |
| N2 | C9 | H14 | 110.1° | 109.5° |
| C9 | N2 | C7 | 114.0° | 120.0° |
| H13 | N2 | C7 | 123.0° | 120.0° |
| C10 | C9 | C11 | 109.1° | 109.5° |
| C10 | C9 | H14 | 109.7° | 109.5° |
| C9 | C10 | O5 | 114.8° | 120.0° |
| C9 | C10 | N3 | 114.7° | 120.0° |
| C11 | C9 | H14 | 109.9° | 109.5° |
| C9 | C11 | H15 | 109.5° | 109.4° |
| C9 | C11 | H16 | 109.5° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| O5 | C10 | N3 | 130.4° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| C12 | N3 | C16 | 112.7° | 108.7° |
| N3 | C12 | C13 | 107.7° | 109.9° |
| N3 | C12 | C14 | 101.3° | 107.2° |
| N3 | C12 | H18 | 111.5° | 109.9° |
| C12 | N3 | C10 | 120.8° | 125.7° |
| N3 | C16 | C15 | 107.3° | 104.7° |
| N3 | C16 | H23 | 110.0° | 110.3° |
| N3 | C16 | H24 | 110.0° | 110.4° |
| C16 | N3 | C10 | 126.0° | 125.6° |
| C13 | C12 | C14 | 115.4° | 109.9° |
| C13 | C12 | H18 | 110.3° | 109.9° |
| C12 | C13 | O6 | 120.8° | 119.9° |
| C12 | C13 | N4 | 118.1° | 120.0° |
| C14 | C12 | H18 | 110.3° | 110.0° |
| C12 | C14 | C15 | 111.1° | 103.0° |
| C12 | C14 | H19 | 109.1° | 110.7° |
| C12 | C14 | H20 | 109.0° | 110.7° |
| O6 | C13 | N4 | 121.1° | 120.0° |
| C15 | C14 | H19 | 109.0° | 110.8° |
| C15 | C14 | H20 | 109.0° | 110.7° |
| C14 | C15 | C16 | 104.7° | 101.5° |
| C14 | C15 | H21 | 110.6° | 111.0° |
| C14 | C15 | H22 | 110.6° | 111.0° |
| H19 | C14 | H20 | 109.5° | 110.8° |
| C16 | C15 | H21 | 110.7° | 111.2° |
| C16 | C15 | H22 | 110.6° | 110.9° |
| C15 | C16 | H23 | 110.0° | 110.5° |
| C15 | C16 | H24 | 110.0° | 110.4° |
| H21 | C15 | H22 | 109.5° | 110.9° |
| H23 | C16 | H24 | 109.4° | 110.4° |
| C17 | N4 | H25 | 118.5° | 120.0° |
| N4 | C17 | C18 | 106.6° | 109.4° |
| N4 | C17 | B1 | 115.2° | 109.4° |
| N4 | C17 | H26 | 109.5° | 109.5° |
| C17 | N4 | C13 | 123.0° | 120.0° |
| H25 | N4 | C13 | 118.5° | 120.0° |
| C18 | C17 | B1 | 108.8° | 109.5° |
| C18 | C17 | H26 | 108.2° | 109.5° |
| C17 | C18 | C19 | 107.5° | 109.5° |
| C17 | C18 | H27 | 110.0° | 109.5° |
| C17 | C18 | H28 | 109.9° | 109.5° |
| B1 | C17 | H26 | 108.3° | 109.5° |
| C17 | B1 | O7 | 117.9° | 120.0° |
| C17 | B1 | O8 | 105.9° | 120.1° |
| C19 | C18 | H27 | 109.9° | 109.5° |
| C19 | C18 | H28 | 110.0° | 109.4° |
| C18 | C19 | C20 | 109.4° | 109.5° |
| C18 | C19 | H29 | 109.5° | 109.5° |
| C18 | C19 | H30 | 109.5° | 109.5° |
| H27 | C18 | H28 | 109.5° | 109.5° |
| C20 | C19 | H29 | 109.5° | 109.4° |
| C20 | C19 | H30 | 109.5° | 109.5° |
| C19 | C20 | C21 | 104.3° | 109.5° |
| C19 | C20 | H31 | 110.7° | 109.4° |
| C19 | C20 | H32 | 110.8° | 109.5° |
| H29 | C19 | H30 | 109.5° | 109.5° |
| C21 | C20 | H31 | 110.8° | 109.4° |
| C21 | C20 | H32 | 110.8° | 109.5° |
| C20 | C21 | H33 | 109.5° | 109.4° |
| C20 | C21 | H34 | 109.5° | 109.5° |
| C20 | C21 | H35 | 109.5° | 109.5° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| H33 | C21 | H34 | 109.5° | 109.5° |
| H33 | C21 | H35 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.5° | 109.5° |
| O7 | B1 | O8 | 117.5° | 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° | 179.8° |
| O1 | C1 | C2 | C3 | 90.0° | 0.0° |
| O1 | C1 | C2 | H1 | 90.0° | 119.9° |
| 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° | 119.9° |
| C1 | C2 | C3 | H2 | 90.0° | 120.0° |
| C1 | C2 | H1 | H2 | 90.0° | 120.1° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C1 | C2 | C3 | H3 | 90.0° | 60.0° |
| C1 | C2 | C3 | H4 | 90.0° | 59.9° |
| C2 | C1 | N1 | C6 | 90.0° | 179.8° |
| C2 | C1 | N1 | H8 | 90.0° | 0.2° |
| C3 | C2 | H1 | H2 | 90.0° | 120.0° |
| C2 | C3 | C4 | H3 | 90.0° | 120.0° |
| C2 | C3 | C4 | H4 | 90.0° | 120.1° |
| 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° | 179.8° |
| H1 | C2 | C3 | C4 | 90.0° | 60.1° |
| H1 | C2 | C3 | H3 | 90.0° | 179.9° |
| H1 | C2 | C3 | H4 | 90.0° | 60.0° |
| H1 | C2 | C1 | N1 | 90.0° | 59.8° |
| 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° | 60.2° |
| 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° | 59.9° |
| O2 | C4 | O3 | C5 | 90.0° | 0.0° |
| C4 | O3 | C5 | H5 | 90.0° | 60.0° |
| C4 | O3 | C5 | H6 | 90.0° | 180.0° |
| C4 | O3 | C5 | H7 | 90.0° | 60.1° |
| 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° | 120.0° |
| C6 | N1 | H8 | C1 | 179.9° | 179.9° |
| N1 | C6 | C7 | C8 | 134.1° | 120.0° |
| N1 | C6 | C7 | H9 | 114.9° | 120.0° |
| N1 | C6 | C8 | H9 | 121.0° | 120.0° |
| N1 | C6 | C7 | O4 | 49.3° | 0.1° |
| 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 | 132.5° | 180.0° |
| H8 | N1 | C6 | C7 | 147.3° | 25.0° |
| H8 | N1 | C6 | C8 | 22.7° | 95.0° |
| H8 | N1 | C6 | H9 | 98.1° | 145.0° |
| C7 | C6 | C8 | H9 | 110.8° | 120.0° |
| C6 | C7 | O4 | N2 | 177.9° | 179.9° |
| C7 | C6 | C8 | H10 | 51.8° | 60.0° |
| C7 | C6 | C8 | H11 | 171.8° | 180.0° |
| C7 | C6 | C8 | H12 | 68.2° | 60.0° |
| C6 | C7 | N2 | C9 | 177.4° | 180.0° |
| C6 | C7 | N2 | H13 | 2.6° | 0.1° |
| C7 | C6 | N1 | C1 | 32.7° | 154.9° |
| C8 | C6 | C7 | O4 | 84.8° | 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 | 157.3° | 85.0° |
| C8 | C6 | C7 | N2 | 93.4° | 59.9° |
| H9 | C6 | C7 | O4 | 164.2° | 120.0° |
| H9 | C6 | C8 | H10 | 59.0° | 60.0° |
| H9 | C6 | C8 | H11 | 61.0° | 60.0° |
| H9 | C6 | C8 | H12 | 179.0° | 180.0° |
| H9 | C6 | N1 | C1 | 81.9° | 35.0° |
| H9 | C6 | C7 | N2 | 17.6° | 60.1° |
| O4 | C7 | N2 | C9 | 0.6° | 0.1° |
| O4 | C7 | N2 | H13 | 179.4° | 180.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| C9 | N2 | H13 | C7 | 180.0° | 179.9° |
| N2 | C9 | C10 | C11 | 119.9° | 120.0° |
| N2 | C9 | C10 | H14 | 119.7° | 119.9° |
| N2 | C9 | C11 | H14 | 121.8° | 120.0° |
| N2 | C9 | C10 | O5 | 32.8° | 25.4° |
| N2 | C9 | C11 | H15 | 180.0° | 55.1° |
| N2 | C9 | C11 | H16 | 60.0° | 64.9° |
| N2 | C9 | C11 | H17 | 60.0° | 175.1° |
| N2 | C9 | C10 | N3 | 151.2° | 154.6° |
| H13 | N2 | C9 | C10 | 43.4° | 25.1° |
| H13 | N2 | C9 | C11 | 75.6° | 94.9° |
| H13 | N2 | C9 | H14 | 162.8° | 145.0° |
| C10 | C9 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | O5 | N3 | 175.2° | 180.0° |
| C10 | C9 | C11 | H15 | 62.1° | 175.0° |
| C10 | C9 | C11 | H16 | 177.9° | 55.0° |
| C10 | C9 | C11 | H17 | 57.9° | 65.0° |
| C9 | C10 | N3 | C12 | 172.5° | 175.4° |
| C9 | C10 | N3 | C16 | 0.1° | 4.4° |
| C10 | C9 | N2 | C7 | 136.6° | 155.0° |
| C11 | C9 | C10 | O5 | 87.1° | 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 | 104.4° | 85.0° |
| C11 | C9 | C10 | N3 | 88.9° | 85.3° |
| H14 | C9 | C10 | O5 | 152.5° | 145.3° |
| H14 | C9 | C11 | H15 | 58.2° | 65.0° |
| H14 | C9 | C11 | H16 | 61.8° | 175.0° |
| H14 | C9 | C11 | H17 | 178.2° | 55.0° |
| H14 | C9 | N2 | C7 | 17.3° | 35.1° |
| H14 | C9 | C10 | N3 | 31.5° | 34.7° |
| O5 | C10 | N3 | C12 | 2.7° | 4.6° |
| O5 | C10 | N3 | C16 | 175.1° | 175.7° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| C12 | N3 | C16 | C10 | 172.9° | 179.8° |
| N3 | C12 | C13 | C14 | 112.2° | 117.8° |
| N3 | C12 | C13 | H18 | 121.9° | 121.1° |
| N3 | C12 | C14 | H18 | 118.2° | 119.5° |
| N3 | C12 | C13 | O6 | 37.2° | 0.0° |
| N3 | C12 | C14 | C15 | 14.0° | 22.2° |
| N3 | C12 | C14 | H19 | 134.3° | 140.6° |
| N3 | C12 | C14 | H20 | 106.2° | 96.2° |
| C12 | N3 | C16 | C15 | 15.0° | 24.4° |
| C12 | N3 | C16 | H23 | 134.6° | 94.5° |
| C12 | N3 | C16 | H24 | 104.7° | 143.2° |
| N3 | C12 | C13 | N4 | 144.0° | 180.0° |
| C16 | N3 | C12 | C13 | 104.0° | 120.7° |
| C16 | N3 | C12 | C14 | 17.5° | 1.3° |
| C16 | N3 | C12 | H18 | 134.9° | 118.3° |
| N3 | C16 | C15 | C14 | 4.9° | 37.2° |
| N3 | C16 | C15 | H23 | 119.7° | 118.8° |
| N3 | C16 | C15 | H24 | 119.6° | 118.8° |
| N3 | C16 | C15 | H21 | 124.1° | 80.9° |
| N3 | C16 | C15 | H22 | 114.3° | 155.2° |
| N3 | C16 | H23 | H24 | 121.0° | 122.3° |
| C13 | C12 | C14 | H18 | 125.8° | 121.1° |
| C12 | C13 | O6 | N4 | 178.8° | 180.0° |
| C13 | C12 | C14 | C15 | 101.9° | 97.3° |
| C13 | C12 | C14 | H19 | 18.3° | 21.2° |
| C13 | C12 | C14 | H20 | 137.8° | 144.4° |
| C12 | C13 | N4 | C17 | 179.5° | 180.0° |
| C12 | C13 | N4 | H25 | 0.5° | 0.0° |
| C13 | C12 | N3 | C10 | 69.4° | 59.5° |
| C14 | C12 | C13 | O6 | 75.0° | 117.8° |
| C12 | C14 | C15 | H19 | 120.2° | 118.4° |
| C12 | C14 | C15 | H20 | 120.2° | 118.4° |
| C12 | C14 | H19 | H20 | 119.3° | 123.2° |
| C12 | C14 | C15 | C16 | 5.9° | 35.6° |
| C12 | C14 | C15 | H21 | 113.4° | 82.6° |
| C12 | C14 | C15 | H22 | 125.1° | 153.6° |
| C14 | C12 | C13 | N4 | 103.8° | 62.2° |
| C14 | C12 | N3 | C10 | 169.1° | 179.0° |
| H18 | C12 | C13 | O6 | 159.1° | 121.1° |
| H18 | C12 | C14 | C15 | 132.3° | 141.7° |
| H18 | C12 | C14 | H19 | 107.5° | 99.9° |
| H18 | C12 | C14 | H20 | 12.0° | 23.3° |
| H18 | C12 | C13 | N4 | 22.0° | 58.9° |
| H18 | C12 | N3 | C10 | 51.8° | 61.5° |
| O6 | C13 | N4 | C17 | 1.7° | 0.0° |
| O6 | C13 | N4 | H25 | 178.3° | 180.0° |
| C15 | C14 | H19 | H20 | 119.2° | 123.2° |
| C14 | C15 | C16 | H21 | 119.2° | 118.1° |
| C14 | C15 | C16 | H22 | 119.2° | 118.0° |
| C14 | C15 | H21 | H22 | 122.2° | 123.9° |
| C14 | C15 | C16 | H23 | 124.6° | 81.5° |
| C14 | C15 | C16 | H24 | 114.7° | 156.1° |
| H19 | C14 | C15 | C16 | 126.1° | 154.0° |
| H19 | C14 | C15 | H21 | 6.9° | 35.8° |
| H19 | C14 | C15 | H22 | 114.7° | 88.0° |
| H20 | C14 | C15 | C16 | 114.4° | 82.7° |
| H20 | C14 | C15 | H21 | 126.4° | 159.1° |
| H20 | C14 | C15 | H22 | 4.9° | 35.2° |
| C16 | C15 | H21 | H22 | 122.2° | 123.9° |
| C15 | C16 | H23 | H24 | 121.0° | 122.4° |
| C15 | C16 | N3 | C10 | 172.1° | 155.8° |
| H21 | C15 | C16 | H23 | 116.2° | 160.4° |
| H21 | C15 | C16 | H24 | 4.5° | 38.0° |
| H22 | C15 | C16 | H23 | 5.4° | 36.5° |
| H22 | C15 | C16 | H24 | 126.0° | 86.0° |
| H23 | C16 | N3 | C10 | 52.4° | 85.3° |
| H24 | C16 | N3 | C10 | 68.2° | 37.0° |
| C17 | N4 | H25 | C13 | 180.0° | 180.0° |
| N4 | C17 | C18 | B1 | 124.8° | 120.0° |
| N4 | C17 | C18 | H26 | 117.7° | 120.0° |
| N4 | C17 | B1 | H26 | 123.0° | 120.0° |
| N4 | C17 | C18 | C19 | 56.7° | 180.0° |
| N4 | C17 | C18 | H27 | 63.0° | 60.0° |
| N4 | C17 | C18 | H28 | 176.4° | 60.0° |
| N4 | C17 | B1 | O7 | 170.3° | 150.0° |
| N4 | C17 | B1 | O8 | 55.8° | 30.0° |
| H25 | N4 | C17 | C18 | 58.1° | 45.0° |
| H25 | N4 | C17 | B1 | 62.7° | 75.0° |
| H25 | N4 | C17 | H26 | 175.0° | 165.0° |
| C18 | C17 | B1 | H26 | 117.4° | 120.0° |
| C17 | C18 | C19 | H27 | 119.7° | 120.0° |
| C17 | C18 | C19 | H28 | 119.7° | 120.0° |
| C17 | C18 | H27 | H28 | 120.9° | 120.0° |
| C17 | C18 | C19 | C20 | 96.7° | 180.0° |
| C17 | C18 | C19 | H29 | 23.3° | 60.0° |
| C17 | C18 | C19 | H30 | 143.3° | 60.0° |
| C18 | C17 | B1 | O7 | 50.7° | 90.0° |
| C18 | C17 | B1 | O8 | 175.4° | 90.0° |
| C18 | C17 | N4 | C13 | 121.9° | 135.0° |
| B1 | C17 | C18 | C19 | 178.5° | 60.0° |
| B1 | C17 | C18 | H27 | 61.8° | 180.0° |
| B1 | C17 | C18 | H28 | 58.8° | 59.9° |
| C17 | B1 | O7 | O8 | 128.6° | 180.0° |
| C17 | B1 | O7 | H36 | 180.0° | 0.0° |
| C17 | B1 | O8 | H37 | 180.0° | 0.0° |
| B1 | C17 | N4 | C13 | 117.3° | 105.0° |
| H26 | C17 | C18 | C19 | 61.1° | 60.0° |
| H26 | C17 | C18 | H27 | 179.3° | 60.0° |
| H26 | C17 | C18 | H28 | 58.6° | 180.0° |
| H26 | C17 | B1 | O7 | 66.8° | 30.0° |
| H26 | C17 | B1 | O8 | 67.1° | 150.0° |
| H26 | C17 | N4 | C13 | 5.0° | 15.0° |
| C19 | C18 | H27 | H28 | 120.9° | 120.0° |
| C18 | C19 | C20 | H29 | 120.0° | 120.0° |
| C18 | C19 | C20 | H30 | 120.0° | 120.0° |
| C18 | C19 | H29 | H30 | 120.0° | 120.0° |
| C18 | C19 | C20 | C21 | 135.9° | 180.0° |
| C18 | C19 | C20 | H31 | 104.9° | 60.0° |
| C18 | C19 | C20 | H32 | 16.7° | 60.0° |
| H27 | C18 | C19 | C20 | 143.7° | 60.0° |
| H27 | C18 | C19 | H29 | 96.3° | 180.0° |
| H27 | C18 | C19 | H30 | 23.7° | 60.0° |
| H28 | C18 | C19 | C20 | 23.0° | 60.0° |
| H28 | C18 | C19 | H29 | 143.0° | 60.0° |
| H28 | C18 | C19 | H30 | 97.0° | 180.0° |
| C20 | C19 | H29 | H30 | 120.0° | 120.0° |
| C19 | C20 | C21 | H31 | 119.2° | 119.9° |
| C19 | C20 | C21 | H32 | 119.2° | 120.1° |
| C19 | C20 | H31 | H32 | 122.4° | 120.0° |
| C19 | C20 | C21 | H33 | 180.0° | 60.0° |
| C19 | C20 | C21 | H34 | 60.0° | 59.9° |
| C19 | C20 | C21 | H35 | 60.0° | 180.0° |
| H29 | C19 | C20 | C21 | 15.9° | 60.0° |
| H29 | C19 | C20 | H31 | 135.1° | 180.0° |
| H29 | C19 | C20 | H32 | 103.3° | 60.1° |
| H30 | C19 | C20 | C21 | 104.1° | 59.9° |
| H30 | C19 | C20 | H31 | 15.1° | 60.0° |
| H30 | C19 | C20 | H32 | 136.7° | 180.0° |
| C21 | C20 | H31 | H32 | 122.4° | 120.0° |
| C20 | C21 | H33 | H34 | 120.0° | 119.9° |
| C20 | C21 | H33 | H35 | 120.0° | 120.0° |
| C20 | C21 | H34 | H35 | 120.0° | 120.0° |
| H31 | C20 | C21 | H33 | 60.8° | 180.0° |
| H31 | C20 | C21 | H34 | 179.2° | 60.0° |
| H31 | C20 | C21 | H35 | 59.2° | 60.1° |
| H32 | C20 | C21 | H33 | 60.8° | 60.1° |
| H32 | C20 | C21 | H34 | 59.2° | 180.0° |
| H32 | C20 | C21 | H35 | 179.2° | 59.9° |
| H33 | C21 | H34 | H35 | 120.0° | 120.1° |
| O7 | B1 | O8 | H37 | 45.9° | 180.0° |
| O8 | B1 | O7 | H36 | 51.4° | 180.0° |
