PRD_000339
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.44Å | |
| O2 | C2 | sing | 1.45Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.57Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.46Å | 1.49Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.60Å | |
| C14 | C16 | sing | 1.53Å | 1.56Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.26Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.25Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | N4 | sing | 1.46Å | 1.46Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| N4 | C22 | sing | 1.37Å | 1.33Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C22 | N5 | sing | 1.33Å | 1.33Å | |
| C22 | N6 | doub | 1.33Å | 1.33Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| N6 | H33 | sing | 0.97Å | 1.00Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| N7 | C23 | sing | 1.47Å | 1.45Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | O6 | doub | 1.21Å | 1.24Å | |
| C24 | O8 | sing | 1.34Å | 1.25Å | |
| C25 | O7 | sing | 1.43Å | 1.40Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| O7 | H39 | sing | 0.97Å | 0.95Å | |
| O8 | H40 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.44Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| C15 | N3 | sing | 1.35Å | 1.34Å | |
| C18 | N7 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 116.2° | 120.0° |
| O1 | C1 | N1 | 132.8° | 120.0° |
| C1 | O2 | C2 | 126.7° | 117.0° |
| O2 | C1 | N1 | 110.9° | 120.0° |
| O2 | C2 | C3 | 109.8° | 109.5° |
| O2 | C2 | H1 | 109.4° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H1 | 109.4° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C2 | C3 | C4 | 124.0° | 120.0° |
| C2 | C3 | C8 | 119.2° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| C4 | C3 | C8 | 116.7° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H3 | 119.7° | 120.0° |
| C3 | C8 | C7 | 122.1° | 120.0° |
| C3 | C8 | H7 | 118.9° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 122.7° | 120.0° |
| C4 | C5 | H4 | 118.7° | 120.0° |
| C6 | C5 | H4 | 118.6° | 120.0° |
| C5 | C6 | C7 | 117.3° | 119.9° |
| C5 | C6 | H5 | 121.3° | 120.0° |
| C7 | C6 | H5 | 121.4° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H6 | 119.7° | 119.9° |
| C8 | C7 | H6 | 119.6° | 120.0° |
| C7 | C8 | H7 | 119.0° | 120.0° |
| C9 | N1 | H8 | 113.5° | 120.0° |
| N1 | C9 | C10 | 129.1° | 109.4° |
| N1 | C9 | C11 | 110.3° | 109.4° |
| N1 | C9 | H9 | 90.8° | 109.5° |
| C9 | N1 | C1 | 133.2° | 120.0° |
| H8 | N1 | C1 | 113.4° | 120.0° |
| C10 | C9 | C11 | 120.6° | 109.5° |
| C10 | C9 | H9 | 90.8° | 109.5° |
| C9 | C10 | O3 | 120.8° | 120.1° |
| C9 | C10 | N2 | 119.6° | 120.0° |
| C11 | C9 | H9 | 90.8° | 109.5° |
| C9 | C11 | C12 | 110.5° | 109.5° |
| C9 | C11 | C13 | 109.8° | 109.5° |
| C9 | C11 | H10 | 109.1° | 109.5° |
| O3 | C10 | N2 | 118.3° | 120.0° |
| C12 | C11 | C13 | 107.9° | 109.5° |
| C12 | C11 | H10 | 110.2° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C13 | C11 | H10 | 109.4° | 109.4° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.4° | 109.4° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.4° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| C14 | N2 | H17 | 115.0° | 120.0° |
| N2 | C14 | C15 | 115.1° | 109.5° |
| N2 | C14 | C16 | 103.9° | 109.5° |
| N2 | C14 | H18 | 109.8° | 109.5° |
| C14 | N2 | C10 | 130.0° | 120.0° |
| H17 | N2 | C10 | 115.0° | 120.0° |
| C15 | C14 | C16 | 110.7° | 109.4° |
| C15 | C14 | H18 | 108.3° | 109.4° |
| C14 | C15 | O4 | 122.8° | 120.0° |
| C14 | C15 | N3 | 115.2° | 120.0° |
| C16 | C14 | H18 | 108.8° | 109.5° |
| C14 | C16 | H19 | 109.5° | 109.4° |
| C14 | C16 | H20 | 109.5° | 109.5° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| O4 | C15 | N3 | 122.0° | 120.0° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.4° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| C17 | N3 | H22 | 117.8° | 120.0° |
| N3 | C17 | C18 | 117.5° | 109.5° |
| N3 | C17 | C19 | 111.4° | 109.4° |
| N3 | C17 | H23 | 110.0° | 109.5° |
| C17 | N3 | C15 | 124.5° | 120.0° |
| H22 | N3 | C15 | 117.7° | 120.0° |
| C18 | C17 | C19 | 99.1° | 109.5° |
| C18 | C17 | H23 | 109.2° | 109.5° |
| C17 | C18 | O5 | 121.9° | 120.0° |
| C17 | C18 | N7 | 115.2° | 120.0° |
| C19 | C17 | H23 | 109.0° | 109.5° |
| C17 | C19 | C20 | 114.4° | 109.5° |
| C17 | C19 | H24 | 108.2° | 109.5° |
| C17 | C19 | H25 | 108.2° | 109.4° |
| O5 | C18 | N7 | 122.8° | 120.0° |
| C20 | C19 | H24 | 108.2° | 109.5° |
| C20 | C19 | H25 | 108.2° | 109.5° |
| C19 | C20 | C21 | 112.5° | 109.4° |
| C19 | C20 | H26 | 108.7° | 109.5° |
| C19 | C20 | H27 | 108.7° | 109.4° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| C21 | C20 | H26 | 108.7° | 109.5° |
| C21 | C20 | H27 | 108.7° | 109.5° |
| C20 | C21 | N4 | 112.7° | 109.4° |
| C20 | C21 | H28 | 108.7° | 109.5° |
| C20 | C21 | H29 | 108.7° | 109.4° |
| H26 | C20 | H27 | 109.4° | 109.5° |
| N4 | C21 | H28 | 108.7° | 109.5° |
| N4 | C21 | H29 | 108.7° | 109.5° |
| C21 | N4 | C22 | 124.2° | 120.0° |
| C21 | N4 | H30 | 117.9° | 120.1° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| C22 | N4 | H30 | 117.9° | 120.0° |
| N4 | C22 | N5 | 120.1° | 120.0° |
| N4 | C22 | N6 | 120.5° | 120.0° |
| N5 | C22 | N6 | 119.4° | 120.1° |
| C22 | N5 | H31 | 120.0° | 120.0° |
| C22 | N5 | H32 | 120.0° | 119.9° |
| C22 | N6 | H33 | 120.0° | 120.0° |
| C22 | N6 | H34 | 120.0° | 119.9° |
| H31 | N5 | H32 | 120.0° | 120.1° |
| H33 | N6 | H34 | 120.0° | 120.0° |
| C23 | N7 | H35 | 118.1° | 120.0° |
| N7 | C23 | C24 | 118.8° | 109.4° |
| N7 | C23 | C25 | 119.3° | 109.5° |
| N7 | C23 | H36 | 99.1° | 109.4° |
| C23 | N7 | C18 | 123.7° | 120.0° |
| H35 | N7 | C18 | 118.2° | 120.0° |
| C24 | C23 | C25 | 115.1° | 109.5° |
| C24 | C23 | H36 | 98.5° | 109.4° |
| C23 | C24 | O6 | 118.9° | 120.0° |
| C23 | C24 | O8 | 117.9° | 120.0° |
| C25 | C23 | H36 | 98.6° | 109.5° |
| C23 | C25 | O7 | 108.8° | 109.5° |
| C23 | C25 | H37 | 109.6° | 109.5° |
| C23 | C25 | H38 | 109.7° | 109.5° |
| O6 | C24 | O8 | 123.2° | 120.0° |
| C24 | O8 | H40 | 109.5° | 116.9° |
| O7 | C25 | H37 | 109.6° | 109.4° |
| O7 | C25 | H38 | 109.7° | 109.4° |
| C25 | O7 | H39 | 109.5° | 114.0° |
| H37 | C25 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 176.6° | 179.8° |
| O1 | C1 | O2 | C2 | 179.5° | 0.0° |
| O1 | C1 | N1 | C9 | 72.2° | 0.0° |
| O1 | C1 | N1 | H8 | 107.8° | 180.0° |
| C1 | O2 | C2 | C3 | 179.9° | 180.0° |
| C1 | O2 | C2 | H1 | 60.1° | 60.1° |
| C1 | O2 | C2 | H2 | 59.8° | 60.0° |
| O2 | C1 | N1 | C9 | 112.0° | 179.7° |
| O2 | C1 | N1 | H8 | 68.0° | 0.2° |
| O2 | C2 | C3 | H1 | 120.1° | 120.0° |
| O2 | C2 | C3 | H2 | 120.1° | 120.0° |
| O2 | C2 | H1 | H2 | 119.9° | 120.0° |
| O2 | C2 | C3 | C4 | 0.1° | 90.0° |
| O2 | C2 | C3 | C8 | 179.6° | 90.3° |
| C2 | O2 | C1 | N1 | 2.9° | 179.7° |
| C3 | C2 | H1 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | C8 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 0.0° | 0.1° |
| C2 | C3 | C8 | C7 | 179.9° | 179.8° |
| C2 | C3 | C8 | H7 | 0.0° | 0.1° |
| H1 | C2 | C3 | C4 | 120.0° | 30.0° |
| H1 | C2 | C3 | C8 | 60.3° | 149.7° |
| H2 | C2 | C3 | C4 | 120.2° | 150.0° |
| H2 | C2 | C3 | C8 | 59.5° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C3 | C8 | C7 | 0.2° | 0.5° |
| C4 | C3 | C8 | H7 | 179.8° | 179.8° |
| C8 | C3 | C4 | C5 | 0.3° | 0.3° |
| C8 | C3 | C4 | H3 | 179.7° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 179.8° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| H3 | C4 | C5 | C6 | 179.7° | 180.0° |
| H3 | C4 | C5 | H4 | 0.3° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.2° |
| C5 | C6 | C7 | H6 | 179.8° | 180.0° |
| H4 | C5 | C6 | C7 | 179.7° | 179.9° |
| H4 | C5 | C6 | H5 | 0.3° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.7° | 179.8° |
| H5 | C6 | C7 | C8 | 179.7° | 179.8° |
| H5 | C6 | C7 | H6 | 0.2° | 0.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 177.0° | 120.0° |
| N1 | C9 | C10 | H9 | 91.7° | 120.0° |
| N1 | C9 | C11 | H9 | 91.2° | 120.0° |
| N1 | C9 | C10 | O3 | 92.8° | 22.5° |
| N1 | C9 | C11 | C12 | 177.5° | 65.5° |
| N1 | C9 | C11 | C13 | 63.6° | 54.5° |
| N1 | C9 | C11 | H10 | 56.3° | 174.5° |
| N1 | C9 | C10 | N2 | 73.9° | 157.6° |
| H8 | N1 | C9 | C10 | 59.2° | 25.0° |
| H8 | N1 | C9 | C11 | 123.6° | 95.0° |
| H8 | N1 | C9 | H9 | 32.5° | 145.0° |
| C10 | C9 | C11 | H9 | 91.3° | 120.1° |
| C9 | C10 | O3 | N2 | 166.9° | 179.9° |
| C10 | C9 | C11 | C12 | 0.0° | 174.5° |
| C10 | C9 | C11 | C13 | 118.8° | 65.5° |
| C10 | C9 | C11 | H10 | 121.2° | 54.5° |
| C9 | C10 | N2 | C14 | 173.6° | 175.1° |
| C9 | C10 | N2 | H17 | 6.3° | 4.7° |
| C10 | C9 | N1 | C1 | 120.9° | 155.0° |
| C11 | C9 | C10 | O3 | 90.2° | 97.5° |
| C9 | C11 | C12 | C13 | 120.0° | 120.0° |
| C9 | C11 | C12 | H10 | 120.6° | 120.0° |
| C9 | C11 | C13 | H10 | 119.7° | 120.0° |
| C9 | C11 | C12 | H11 | 180.0° | 60.0° |
| C9 | C11 | C12 | H12 | 60.0° | 180.0° |
| C9 | C11 | C12 | H13 | 60.0° | 60.1° |
| C9 | C11 | C13 | H14 | 180.0° | 64.9° |
| C9 | C11 | C13 | H15 | 60.0° | 175.1° |
| C9 | C11 | C13 | H16 | 60.0° | 55.2° |
| C11 | C9 | N1 | C1 | 56.4° | 85.0° |
| C11 | C9 | C10 | N2 | 103.1° | 82.4° |
| H9 | C9 | C10 | O3 | 1.1° | 142.5° |
| H9 | C9 | C11 | C12 | 91.3° | 54.5° |
| H9 | C9 | C11 | C13 | 27.5° | 174.5° |
| H9 | C9 | C11 | H10 | 147.4° | 65.6° |
| H9 | C9 | N1 | C1 | 147.5° | 34.9° |
| H9 | C9 | C10 | N2 | 165.6° | 37.6° |
| O3 | C10 | N2 | C14 | 19.3° | 5.0° |
| O3 | C10 | N2 | H17 | 160.7° | 175.1° |
| C12 | C11 | C13 | H10 | 119.9° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 59.6° | 175.1° |
| C12 | C11 | C13 | H15 | 60.5° | 55.1° |
| C12 | C11 | C13 | H16 | 179.5° | 64.8° |
| C13 | C11 | C12 | H11 | 60.0° | 60.0° |
| C13 | C11 | C12 | H12 | 180.0° | 60.0° |
| C13 | C11 | C12 | H13 | 60.0° | 180.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 59.4° | 179.9° |
| H10 | C11 | C12 | H12 | 60.6° | 60.0° |
| H10 | C11 | C12 | H13 | 179.4° | 60.0° |
| H10 | C11 | C13 | H14 | 60.3° | 55.2° |
| H10 | C11 | C13 | H15 | 179.7° | 64.8° |
| H10 | C11 | C13 | H16 | 59.7° | 175.2° |
| H11 | C12 | H12 | H13 | 119.9° | 120.1° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
| C14 | N2 | H17 | C10 | 180.0° | 179.9° |
| N2 | C14 | C15 | C16 | 117.5° | 120.0° |
| N2 | C14 | C15 | H18 | 123.3° | 120.0° |
| N2 | C14 | C16 | H18 | 117.0° | 120.0° |
| N2 | C14 | C15 | O4 | 37.7° | 0.0° |
| N2 | C14 | C16 | H19 | 180.0° | 60.0° |
| N2 | C14 | C16 | H20 | 60.0° | 60.0° |
| N2 | C14 | C16 | H21 | 60.0° | 180.0° |
| N2 | C14 | C15 | N3 | 145.0° | 179.9° |
| H17 | N2 | C14 | C15 | 35.3° | 25.1° |
| H17 | N2 | C14 | C16 | 85.9° | 94.9° |
| H17 | N2 | C14 | H18 | 157.8° | 145.0° |
| C15 | C14 | C16 | H18 | 118.9° | 119.9° |
| C14 | C15 | O4 | N3 | 177.1° | 179.9° |
| C15 | C14 | C16 | H19 | 55.9° | 180.0° |
| C15 | C14 | C16 | H20 | 175.9° | 60.0° |
| C15 | C14 | C16 | H21 | 64.1° | 60.0° |
| C14 | C15 | N3 | C17 | 179.8° | 180.0° |
| C14 | C15 | N3 | H22 | 0.2° | 0.0° |
| C15 | C14 | N2 | C10 | 144.7° | 155.1° |
| C16 | C14 | C15 | O4 | 79.7° | 120.1° |
| C14 | C16 | H19 | H20 | 120.0° | 120.0° |
| C14 | C16 | H19 | H21 | 120.0° | 120.0° |
| C14 | C16 | H20 | H21 | 120.0° | 120.0° |
| C16 | C14 | N2 | C10 | 94.1° | 84.9° |
| C16 | C14 | C15 | N3 | 97.5° | 60.0° |
| H18 | C14 | C15 | O4 | 161.0° | 120.0° |
| H18 | C14 | C16 | H19 | 63.0° | 60.1° |
| H18 | C14 | C16 | H20 | 57.0° | 179.9° |
| H18 | C14 | C16 | H21 | 177.0° | 60.0° |
| H18 | C14 | N2 | C10 | 22.2° | 35.1° |
| H18 | C14 | C15 | N3 | 21.7° | 60.0° |
| O4 | C15 | N3 | C17 | 2.9° | 0.1° |
| O4 | C15 | N3 | H22 | 177.1° | 180.0° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
| C17 | N3 | H22 | C15 | 180.0° | 180.0° |
| N3 | C17 | C18 | C19 | 119.9° | 119.9° |
| N3 | C17 | C18 | H23 | 126.2° | 120.1° |
| N3 | C17 | C19 | H23 | 121.5° | 120.0° |
| N3 | C17 | C18 | O5 | 150.3° | 0.0° |
| N3 | C17 | C19 | C20 | 165.9° | 65.0° |
| N3 | C17 | C19 | H24 | 45.1° | 55.0° |
| N3 | C17 | C19 | H25 | 73.4° | 175.0° |
| N3 | C17 | C18 | N7 | 27.5° | 179.9° |
| H22 | N3 | C17 | C18 | 117.8° | 95.0° |
| H22 | N3 | C17 | C19 | 129.0° | 25.0° |
| H22 | N3 | C17 | H23 | 8.0° | 144.9° |
| C18 | C17 | C19 | H23 | 114.1° | 120.0° |
| C17 | C18 | O5 | N7 | 177.6° | 179.9° |
| C18 | C17 | C19 | C20 | 69.7° | 175.0° |
| C18 | C17 | C19 | H24 | 169.5° | 65.0° |
| C18 | C17 | C19 | H25 | 51.0° | 55.0° |
| C17 | C18 | N7 | C23 | 166.4° | 179.9° |
| C17 | C18 | N7 | H35 | 13.6° | 0.1° |
| C18 | C17 | N3 | C15 | 62.2° | 85.0° |
| C19 | C17 | C18 | O5 | 89.8° | 119.9° |
| C17 | C19 | C20 | H24 | 120.7° | 120.0° |
| C17 | C19 | C20 | H25 | 120.7° | 119.9° |
| C17 | C19 | H24 | H25 | 117.8° | 119.9° |
| C17 | C19 | C20 | C21 | 65.6° | 180.0° |
| C17 | C19 | C20 | H26 | 174.0° | 60.0° |
| C17 | C19 | C20 | H27 | 54.9° | 60.0° |
| C19 | C17 | N3 | C15 | 51.1° | 155.0° |
| C19 | C17 | C18 | N7 | 92.5° | 60.0° |
| H23 | C17 | C18 | O5 | 24.1° | 120.1° |
| H23 | C17 | C19 | C20 | 44.3° | 54.9° |
| H23 | C17 | C19 | H24 | 76.4° | 175.0° |
| H23 | C17 | C19 | H25 | 165.0° | 65.0° |
| H23 | C17 | N3 | C15 | 172.0° | 35.1° |
| H23 | C17 | C18 | N7 | 153.6° | 60.0° |
| O5 | C18 | N7 | C23 | 15.9° | 0.1° |
| O5 | C18 | N7 | H35 | 164.1° | 180.0° |
| C20 | C19 | H24 | H25 | 117.7° | 120.1° |
| C19 | C20 | C21 | H26 | 120.5° | 120.0° |
| C19 | C20 | C21 | H27 | 120.5° | 119.9° |
| C19 | C20 | H26 | H27 | 118.6° | 120.0° |
| C19 | C20 | C21 | N4 | 136.4° | 180.0° |
| C19 | C20 | C21 | H28 | 103.1° | 60.0° |
| C19 | C20 | C21 | H29 | 15.9° | 60.1° |
| H24 | C19 | C20 | C21 | 55.1° | 60.0° |
| H24 | C19 | C20 | H26 | 65.3° | 180.0° |
| H24 | C19 | C20 | H27 | 175.6° | 60.0° |
| H25 | C19 | C20 | C21 | 173.7° | 60.1° |
| H25 | C19 | C20 | H26 | 53.2° | 59.9° |
| H25 | C19 | C20 | H27 | 65.8° | 180.0° |
| C21 | C20 | H26 | H27 | 118.6° | 120.1° |
| C20 | C21 | N4 | H28 | 120.5° | 120.0° |
| C20 | C21 | N4 | H29 | 120.5° | 119.9° |
| C20 | C21 | H28 | H29 | 118.6° | 120.0° |
| C20 | C21 | N4 | C22 | 162.8° | 180.0° |
| C20 | C21 | N4 | H30 | 17.3° | 0.1° |
| H26 | C20 | C21 | N4 | 15.9° | 60.0° |
| H26 | C20 | C21 | H28 | 136.4° | 180.0° |
| H26 | C20 | C21 | H29 | 104.6° | 59.9° |
| H27 | C20 | C21 | N4 | 103.2° | 60.1° |
| H27 | C20 | C21 | H28 | 17.3° | 59.9° |
| H27 | C20 | C21 | H29 | 136.4° | 180.0° |
| N4 | C21 | H28 | H29 | 118.5° | 120.1° |
| C21 | N4 | C22 | H30 | 180.0° | 179.9° |
| C21 | N4 | C22 | N5 | 0.6° | 0.1° |
| C21 | N4 | C22 | N6 | 177.9° | 180.0° |
| H28 | C21 | N4 | C22 | 42.3° | 60.0° |
| H28 | C21 | N4 | H30 | 137.8° | 119.9° |
| H29 | C21 | N4 | C22 | 76.8° | 60.1° |
| H29 | C21 | N4 | H30 | 103.2° | 120.0° |
| N4 | C22 | N5 | N6 | 178.6° | 179.9° |
| N4 | C22 | N5 | H31 | 178.5° | 0.0° |
| N4 | C22 | N5 | H32 | 1.5° | 179.9° |
| N4 | C22 | N6 | H33 | 178.6° | 0.1° |
| N4 | C22 | N6 | H34 | 1.4° | 180.0° |
| H30 | N4 | C22 | N5 | 179.4° | 180.0° |
| H30 | N4 | C22 | N6 | 2.0° | 0.1° |
| C22 | N5 | H31 | H32 | 180.0° | 180.0° |
| N5 | C22 | N6 | H33 | 0.0° | 180.0° |
| N5 | C22 | N6 | H34 | 180.0° | 0.0° |
| N6 | C22 | N5 | H31 | 0.0° | 180.0° |
| N6 | C22 | N5 | H32 | 180.0° | 0.0° |
| C22 | N6 | H33 | H34 | 180.0° | 180.0° |
| C23 | N7 | H35 | C18 | 180.0° | 179.8° |
| N7 | C23 | C24 | C25 | 150.9° | 120.1° |
| N7 | C23 | C24 | H36 | 105.4° | 119.9° |
| N7 | C23 | C25 | H36 | 105.5° | 120.0° |
| N7 | C23 | C24 | O6 | 171.7° | 0.1° |
| N7 | C23 | C24 | O8 | 9.7° | 180.0° |
| N7 | C23 | C25 | O7 | 154.9° | 65.0° |
| N7 | C23 | C25 | H37 | 85.2° | 175.0° |
| N7 | C23 | C25 | H38 | 35.0° | 55.0° |
| H35 | N7 | C23 | C24 | 40.4° | 25.1° |
| H35 | N7 | C23 | C25 | 169.9° | 94.9° |
| H35 | N7 | C23 | H36 | 64.6° | 145.0° |
| C24 | C23 | C25 | H36 | 103.7° | 120.0° |
| C23 | C24 | O6 | O8 | 178.5° | 180.0° |
| C24 | C23 | C25 | O7 | 4.1° | 55.0° |
| C24 | C23 | C25 | H37 | 124.0° | 65.0° |
| C24 | C23 | C25 | H38 | 115.8° | 175.0° |
| C23 | C24 | O8 | H40 | 178.5° | 180.0° |
| C24 | C23 | N7 | C18 | 139.6° | 155.0° |
| C25 | C23 | C24 | O6 | 20.7° | 120.0° |
| C25 | C23 | C24 | O8 | 160.7° | 60.0° |
| C23 | C25 | O7 | H37 | 119.9° | 120.0° |
| C23 | C25 | O7 | H38 | 119.9° | 120.0° |
| C23 | C25 | H37 | H38 | 120.3° | 120.0° |
| C23 | C25 | O7 | H39 | 5.5° | 180.0° |
| C25 | C23 | N7 | C18 | 10.1° | 84.9° |
| H36 | C23 | C24 | O6 | 83.0° | 120.0° |
| H36 | C23 | C24 | O8 | 95.6° | 60.1° |
| H36 | C23 | C25 | O7 | 99.6° | 175.0° |
| H36 | C23 | C25 | H37 | 20.3° | 55.0° |
| H36 | C23 | C25 | H38 | 140.5° | 65.0° |
| H36 | C23 | N7 | C18 | 115.4° | 35.1° |
| O6 | C24 | O8 | H40 | 0.0° | 0.0° |
| O7 | C25 | H37 | H38 | 120.3° | 120.0° |
| H37 | C25 | O7 | H39 | 114.4° | 60.0° |
| H38 | C25 | O7 | H39 | 125.4° | 60.0° |
