PRD_000335
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 | 1.45Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.47Å | 1.49Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.55Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.49Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.47Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | N4 | sing | 1.46Å | 1.45Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| N4 | C23 | sing | 1.37Å | 1.32Å | |
| N4 | H32 | sing | 0.97Å | 1.00Å | |
| C23 | N5 | sing | 1.33Å | 1.33Å | |
| C23 | N6 | doub | 1.33Å | 1.32Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| N5 | H34 | sing | 0.97Å | 1.00Å | |
| N6 | H35 | sing | 0.97Å | 1.00Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| N7 | C24 | sing | 1.46Å | 1.44Å | |
| N7 | H37 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | O6 | doub | 1.21Å | 1.24Å | |
| C25 | O8 | sing | 1.34Å | 29.75Å | |
| C26 | O7 | sing | 1.43Å | 1.42Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| O7 | H41 | sing | 0.97Å | 0.95Å | |
| O8 | H42 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C16 | N3 | sing | 1.35Å | 1.33Å | |
| C19 | N7 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 118.1° | 120.0° |
| O1 | C1 | N1 | 77.4° | 120.0° |
| C1 | O2 | C2 | 118.5° | 117.0° |
| O2 | C1 | N1 | 164.1° | 120.0° |
| O2 | C2 | C3 | 111.2° | 109.5° |
| O2 | C2 | H1 | 109.1° | 109.4° |
| O2 | C2 | H2 | 109.0° | 109.5° |
| C3 | C2 | H1 | 109.0° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C2 | C3 | C4 | 117.9° | 120.0° |
| C2 | C3 | C8 | 121.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| C4 | C3 | C8 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C3 | C8 | C7 | 119.7° | 120.0° |
| C3 | C8 | H7 | 120.1° | 120.1° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| C7 | C8 | H7 | 120.1° | 119.9° |
| C9 | N1 | H8 | 104.6° | 120.0° |
| N1 | C9 | C10 | 111.7° | 109.5° |
| N1 | C9 | C11 | 109.8° | 109.5° |
| N1 | C9 | H9 | 109.1° | 109.5° |
| C9 | N1 | C1 | 150.7° | 120.0° |
| H8 | N1 | C1 | 104.7° | 120.0° |
| C10 | C9 | C11 | 109.3° | 109.4° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C9 | C10 | O3 | 120.2° | 120.0° |
| C9 | C10 | N2 | 115.9° | 120.0° |
| C11 | C9 | H9 | 108.4° | 109.5° |
| C9 | C11 | C12 | 109.5° | 109.5° |
| C9 | C11 | C13 | 110.9° | 109.4° |
| C9 | C11 | H10 | 106.7° | 109.5° |
| O3 | C10 | N2 | 123.6° | 120.0° |
| C12 | C11 | C13 | 115.7° | 109.4° |
| C12 | C11 | H10 | 106.9° | 109.5° |
| C11 | C12 | C14 | 111.1° | 109.4° |
| C11 | C12 | H11 | 109.1° | 109.5° |
| C11 | C12 | H12 | 109.1° | 109.5° |
| C13 | C11 | H10 | 106.6° | 109.4° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C11 | C13 | H14 | 109.4° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C14 | C12 | H11 | 109.1° | 109.4° |
| C14 | C12 | H12 | 109.1° | 109.4° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H13 | C13 | H15 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| C15 | N2 | H19 | 118.2° | 120.0° |
| N2 | C15 | C16 | 112.4° | 109.5° |
| N2 | C15 | C17 | 109.3° | 109.5° |
| N2 | C15 | H20 | 109.5° | 109.4° |
| C15 | N2 | C10 | 123.6° | 120.0° |
| H19 | N2 | C10 | 118.2° | 120.0° |
| C16 | C15 | C17 | 107.7° | 109.5° |
| C16 | C15 | H20 | 108.7° | 109.4° |
| C15 | C16 | O4 | 120.8° | 120.0° |
| C15 | C16 | N3 | 116.5° | 120.0° |
| C17 | C15 | H20 | 109.1° | 109.5° |
| C15 | C17 | H21 | 109.5° | 109.5° |
| C15 | C17 | H22 | 109.4° | 109.4° |
| C15 | C17 | H23 | 109.5° | 109.5° |
| O4 | C16 | N3 | 122.6° | 120.0° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| C18 | N3 | H24 | 119.5° | 120.0° |
| N3 | C18 | C19 | 119.7° | 109.5° |
| N3 | C18 | C20 | 110.3° | 109.4° |
| N3 | C18 | H25 | 107.0° | 109.5° |
| C18 | N3 | C16 | 120.9° | 120.0° |
| H24 | N3 | C16 | 119.6° | 120.0° |
| C19 | C18 | C20 | 106.2° | 109.5° |
| C19 | C18 | H25 | 106.4° | 109.5° |
| C18 | C19 | O5 | 123.4° | 120.0° |
| C18 | C19 | N7 | 111.0° | 120.0° |
| C20 | C18 | H25 | 106.4° | 109.5° |
| C18 | C20 | C21 | 111.6° | 109.5° |
| C18 | C20 | H26 | 108.9° | 109.5° |
| C18 | C20 | H27 | 109.0° | 109.5° |
| O5 | C19 | N7 | 125.6° | 120.0° |
| C21 | C20 | H26 | 109.0° | 109.5° |
| C21 | C20 | H27 | 108.9° | 109.4° |
| C20 | C21 | C22 | 112.6° | 109.5° |
| C20 | C21 | H28 | 108.7° | 109.5° |
| C20 | C21 | H29 | 108.7° | 109.4° |
| H26 | C20 | H27 | 109.5° | 109.5° |
| C22 | C21 | H28 | 108.7° | 109.5° |
| C22 | C21 | H29 | 108.7° | 109.5° |
| C21 | C22 | N4 | 111.6° | 109.5° |
| C21 | C22 | H30 | 108.9° | 109.5° |
| C21 | C22 | H31 | 108.9° | 109.4° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| N4 | C22 | H30 | 108.9° | 109.5° |
| N4 | C22 | H31 | 108.9° | 109.5° |
| C22 | N4 | C23 | 123.4° | 120.0° |
| C22 | N4 | H32 | 118.3° | 120.0° |
| H30 | C22 | H31 | 109.5° | 109.5° |
| C23 | N4 | H32 | 118.3° | 120.0° |
| N4 | C23 | N5 | 119.7° | 120.0° |
| N4 | C23 | N6 | 120.5° | 120.0° |
| N5 | C23 | N6 | 119.8° | 120.0° |
| C23 | N5 | H33 | 120.0° | 120.0° |
| C23 | N5 | H34 | 120.0° | 120.0° |
| C23 | N6 | H35 | 120.0° | 120.0° |
| C23 | N6 | H36 | 120.0° | 120.0° |
| H33 | N5 | H34 | 120.0° | 120.1° |
| H35 | N6 | H36 | 120.0° | 120.0° |
| C24 | N7 | H37 | 116.6° | 120.0° |
| N7 | C24 | C25 | 102.9° | 109.5° |
| N7 | C24 | C26 | 112.4° | 109.5° |
| N7 | C24 | H38 | 111.5° | 109.5° |
| C24 | N7 | C19 | 126.7° | 120.0° |
| H37 | N7 | C19 | 116.6° | 120.0° |
| C25 | C24 | C26 | 109.1° | 109.5° |
| C25 | C24 | H38 | 110.3° | 109.4° |
| C24 | C25 | O6 | 119.8° | 120.0° |
| C24 | C25 | O8 | 49.0° | 120.0° |
| C26 | C24 | H38 | 110.4° | 109.5° |
| C24 | C26 | O7 | 109.3° | 109.5° |
| C24 | C26 | H39 | 109.5° | 109.6° |
| C24 | C26 | H40 | 109.5° | 109.5° |
| O6 | C25 | O8 | 90.6° | 120.0° |
| C25 | O8 | H42 | 90.0° | 117.0° |
| O7 | C26 | H39 | 109.5° | 109.5° |
| O7 | C26 | H40 | 109.5° | 109.4° |
| C26 | O7 | H41 | 109.5° | 114.0° |
| H39 | C26 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 166.1° | 179.6° |
| O1 | C1 | O2 | C2 | 175.6° | 0.1° |
| O1 | C1 | N1 | C9 | 108.0° | 4.6° |
| O1 | C1 | N1 | H8 | 72.0° | 175.4° |
| C1 | O2 | C2 | C3 | 177.8° | 180.0° |
| C1 | O2 | C2 | H1 | 62.0° | 60.0° |
| C1 | O2 | C2 | H2 | 57.5° | 60.0° |
| O2 | C1 | N1 | C9 | 84.5° | 175.0° |
| O2 | C1 | N1 | H8 | 95.5° | 5.0° |
| O2 | C2 | C3 | H1 | 120.2° | 120.0° |
| O2 | C2 | C3 | H2 | 120.2° | 120.1° |
| O2 | C2 | H1 | H2 | 119.2° | 120.0° |
| O2 | C2 | C3 | C4 | 179.7° | 90.0° |
| O2 | C2 | C3 | C8 | 0.3° | 90.3° |
| C2 | O2 | C1 | N1 | 9.5° | 179.7° |
| C3 | C2 | H1 | H2 | 119.2° | 120.0° |
| C2 | C3 | C4 | C8 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 0.3° | 0.0° |
| C2 | C3 | C8 | C7 | 179.8° | 179.8° |
| C2 | C3 | C8 | H7 | 0.2° | 0.1° |
| H1 | C2 | C3 | C4 | 60.0° | 30.0° |
| H1 | C2 | C3 | C8 | 120.0° | 149.7° |
| H2 | C2 | C3 | C4 | 59.5° | 149.9° |
| H2 | C2 | C3 | C8 | 120.5° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | H7 | 179.8° | 179.8° |
| C8 | C3 | C4 | C5 | 0.2° | 0.3° |
| C8 | C3 | C4 | H3 | 179.8° | 179.7° |
| C3 | C8 | C7 | C6 | 0.1° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 179.9° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 179.8° | 179.9° |
| H3 | C4 | C5 | C6 | 179.7° | 180.0° |
| H3 | C4 | C5 | H4 | 0.3° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H4 | C5 | C6 | C7 | 179.8° | 180.0° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.9° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.9° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 121.6° | 120.0° |
| N1 | C9 | C10 | H9 | 120.3° | 120.0° |
| N1 | C9 | C11 | H9 | 119.0° | 120.0° |
| N1 | C9 | C10 | O3 | 50.0° | 0.5° |
| N1 | C9 | C11 | C12 | 73.1° | 53.7° |
| N1 | C9 | C11 | C13 | 158.0° | 66.3° |
| N1 | C9 | C11 | H10 | 42.2° | 173.8° |
| N1 | C9 | C10 | N2 | 124.8° | 179.5° |
| H8 | N1 | C9 | C10 | 69.9° | 37.9° |
| H8 | N1 | C9 | C11 | 51.5° | 82.1° |
| H8 | N1 | C9 | H9 | 170.1° | 157.9° |
| C10 | C9 | C11 | H9 | 118.2° | 120.0° |
| C9 | C10 | O3 | N2 | 174.4° | 180.0° |
| C10 | C9 | C11 | C12 | 164.1° | 66.3° |
| C10 | C9 | C11 | C13 | 35.2° | 173.8° |
| C10 | C9 | C11 | H10 | 80.5° | 53.8° |
| C9 | C10 | N2 | C15 | 170.2° | 175.0° |
| C9 | C10 | N2 | H19 | 9.8° | 5.1° |
| C10 | C9 | N1 | C1 | 110.1° | 142.1° |
| C11 | C9 | C10 | O3 | 71.6° | 119.5° |
| C9 | C11 | C12 | C13 | 126.2° | 120.0° |
| C9 | C11 | C12 | H10 | 115.3° | 120.1° |
| C9 | C11 | C13 | H10 | 115.8° | 120.0° |
| C9 | C11 | C12 | C14 | 79.0° | 68.1° |
| C9 | C11 | C12 | H11 | 160.8° | 171.9° |
| C9 | C11 | C12 | H12 | 41.3° | 51.8° |
| C9 | C11 | C13 | H13 | 180.0° | 65.9° |
| C9 | C11 | C13 | H14 | 60.0° | 174.1° |
| C9 | C11 | C13 | H15 | 60.0° | 54.1° |
| C11 | C9 | N1 | C1 | 128.5° | 97.9° |
| C11 | C9 | C10 | N2 | 113.6° | 60.5° |
| H9 | C9 | C10 | O3 | 170.4° | 120.5° |
| H9 | C9 | C11 | C12 | 45.9° | 173.7° |
| H9 | C9 | C11 | C13 | 82.9° | 53.8° |
| H9 | C9 | C11 | H10 | 161.3° | 66.2° |
| H9 | C9 | N1 | C1 | 9.9° | 22.1° |
| H9 | C9 | C10 | N2 | 4.4° | 59.5° |
| O3 | C10 | N2 | C15 | 15.2° | 5.0° |
| O3 | C10 | N2 | H19 | 164.8° | 174.9° |
| C12 | C11 | C13 | H10 | 118.7° | 120.0° |
| C11 | C12 | C14 | H11 | 120.2° | 120.0° |
| C11 | C12 | C14 | H12 | 120.3° | 120.0° |
| C11 | C12 | H11 | H12 | 119.3° | 120.1° |
| C12 | C11 | C13 | H13 | 54.5° | 54.1° |
| C12 | C11 | C13 | H14 | 174.5° | 65.9° |
| C12 | C11 | C13 | H15 | 65.5° | 174.1° |
| C11 | C12 | C14 | H16 | 180.0° | 165.0° |
| C11 | C12 | C14 | H17 | 60.0° | 75.0° |
| C11 | C12 | C14 | H18 | 60.0° | 45.0° |
| C13 | C11 | C12 | C14 | 154.8° | 171.9° |
| C13 | C11 | C12 | H11 | 34.6° | 51.9° |
| C13 | C11 | C12 | H12 | 84.9° | 68.2° |
| C11 | C13 | H13 | H14 | 120.0° | 120.0° |
| C11 | C13 | H13 | H15 | 120.0° | 120.1° |
| C11 | C13 | H14 | H15 | 120.0° | 120.1° |
| H10 | C11 | C12 | C14 | 36.3° | 51.9° |
| H10 | C11 | C12 | H11 | 83.9° | 68.0° |
| H10 | C11 | C12 | H12 | 156.5° | 171.9° |
| H10 | C11 | C13 | H13 | 64.2° | 174.1° |
| H10 | C11 | C13 | H14 | 55.8° | 54.1° |
| H10 | C11 | C13 | H15 | 175.8° | 65.9° |
| C14 | C12 | H11 | H12 | 119.3° | 119.9° |
| C12 | C14 | H16 | H17 | 120.0° | 120.1° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H11 | C12 | C14 | H16 | 59.7° | 45.0° |
| H11 | C12 | C14 | H17 | 179.7° | 165.0° |
| H11 | C12 | C14 | H18 | 60.2° | 75.0° |
| H12 | C12 | C14 | H16 | 59.8° | 75.0° |
| H12 | C12 | C14 | H17 | 60.2° | 45.0° |
| H12 | C12 | C14 | H18 | 179.7° | 165.0° |
| H13 | C13 | H14 | H15 | 120.0° | 119.9° |
| H16 | C14 | H17 | H18 | 120.0° | 119.9° |
| C15 | N2 | H19 | C10 | 180.0° | 180.0° |
| N2 | C15 | C16 | C17 | 120.4° | 120.0° |
| N2 | C15 | C16 | H20 | 121.4° | 119.9° |
| N2 | C15 | C17 | H20 | 119.7° | 120.0° |
| N2 | C15 | C16 | O4 | 41.8° | 0.0° |
| N2 | C15 | C17 | H21 | 180.0° | 60.0° |
| N2 | C15 | C17 | H22 | 60.0° | 180.0° |
| N2 | C15 | C17 | H23 | 60.0° | 60.0° |
| N2 | C15 | C16 | N3 | 141.8° | 180.0° |
| H19 | N2 | C15 | C16 | 92.2° | 25.0° |
| H19 | N2 | C15 | C17 | 27.4° | 95.0° |
| H19 | N2 | C15 | H20 | 146.9° | 145.0° |
| C16 | C15 | C17 | H20 | 117.9° | 120.0° |
| C15 | C16 | O4 | N3 | 176.2° | 180.0° |
| C16 | C15 | C17 | H21 | 57.6° | 60.0° |
| C16 | C15 | C17 | H22 | 177.6° | 60.0° |
| C16 | C15 | C17 | H23 | 62.4° | 180.0° |
| C15 | C16 | N3 | C18 | 179.1° | 180.0° |
| C15 | C16 | N3 | H24 | 0.8° | 0.0° |
| C16 | C15 | N2 | C10 | 87.8° | 155.0° |
| C17 | C15 | C16 | O4 | 78.6° | 120.0° |
| C15 | C17 | H21 | H22 | 120.0° | 119.9° |
| C15 | C17 | H21 | H23 | 120.0° | 120.0° |
| C15 | C17 | H22 | H23 | 120.0° | 120.0° |
| C17 | C15 | N2 | C10 | 152.7° | 85.0° |
| C17 | C15 | C16 | N3 | 97.8° | 60.0° |
| H20 | C15 | C16 | O4 | 163.2° | 119.9° |
| H20 | C15 | C17 | H21 | 60.3° | 180.0° |
| H20 | C15 | C17 | H22 | 59.7° | 60.0° |
| H20 | C15 | C17 | H23 | 179.7° | 60.0° |
| H20 | C15 | N2 | C10 | 33.2° | 35.0° |
| H20 | C15 | C16 | N3 | 20.3° | 60.0° |
| O4 | C16 | N3 | C18 | 4.5° | 0.1° |
| O4 | C16 | N3 | H24 | 175.5° | 180.0° |
| H21 | C17 | H22 | H23 | 120.0° | 120.0° |
| C18 | N3 | H24 | C16 | 180.0° | 180.0° |
| N3 | C18 | C19 | C20 | 125.6° | 120.0° |
| N3 | C18 | C19 | H25 | 121.3° | 120.0° |
| N3 | C18 | C20 | H25 | 115.8° | 120.0° |
| N3 | C18 | C19 | O5 | 1.4° | 0.0° |
| N3 | C18 | C20 | C21 | 76.9° | 65.0° |
| N3 | C18 | C20 | H26 | 43.4° | 55.0° |
| N3 | C18 | C20 | H27 | 162.8° | 175.0° |
| N3 | C18 | C19 | N7 | 179.4° | 180.0° |
| H24 | N3 | C18 | C19 | 111.5° | 95.0° |
| H24 | N3 | C18 | C20 | 12.1° | 25.0° |
| H24 | N3 | C18 | H25 | 127.5° | 145.0° |
| C19 | C18 | C20 | H25 | 113.1° | 120.0° |
| C18 | C19 | O5 | N7 | 179.1° | 180.0° |
| C19 | C18 | C20 | C21 | 152.0° | 175.0° |
| C19 | C18 | C20 | H26 | 87.7° | 65.0° |
| C19 | C18 | C20 | H27 | 31.6° | 55.0° |
| C18 | C19 | N7 | C24 | 177.9° | 180.0° |
| C18 | C19 | N7 | H37 | 2.0° | 0.0° |
| C19 | C18 | N3 | C16 | 68.5° | 85.0° |
| C20 | C18 | C19 | O5 | 127.0° | 120.0° |
| C18 | C20 | C21 | H26 | 120.3° | 120.1° |
| C18 | C20 | C21 | H27 | 120.3° | 120.0° |
| C18 | C20 | H26 | H27 | 119.1° | 120.0° |
| C18 | C20 | C21 | C22 | 136.8° | 180.0° |
| C18 | C20 | C21 | H28 | 16.3° | 59.9° |
| C18 | C20 | C21 | H29 | 102.7° | 60.0° |
| C20 | C18 | N3 | C16 | 167.9° | 155.0° |
| C20 | C18 | C19 | N7 | 53.8° | 60.0° |
| H25 | C18 | C19 | O5 | 119.9° | 120.0° |
| H25 | C18 | C20 | C21 | 38.9° | 55.0° |
| H25 | C18 | C20 | H26 | 159.2° | 175.0° |
| H25 | C18 | C20 | H27 | 81.4° | 65.0° |
| H25 | C18 | N3 | C16 | 52.5° | 35.0° |
| H25 | C18 | C19 | N7 | 59.3° | 60.0° |
| O5 | C19 | N7 | C24 | 2.9° | 0.0° |
| O5 | C19 | N7 | H37 | 177.1° | 180.0° |
| C21 | C20 | H26 | H27 | 119.0° | 119.9° |
| C20 | C21 | C22 | H28 | 120.5° | 120.0° |
| C20 | C21 | C22 | H29 | 120.5° | 119.9° |
| C20 | C21 | H28 | H29 | 118.6° | 119.9° |
| C20 | C21 | C22 | N4 | 110.6° | 180.0° |
| C20 | C21 | C22 | H30 | 9.7° | 59.9° |
| C20 | C21 | C22 | H31 | 129.1° | 60.0° |
| H26 | C20 | C21 | C22 | 102.9° | 59.9° |
| H26 | C20 | C21 | H28 | 136.6° | 180.0° |
| H26 | C20 | C21 | H29 | 17.6° | 60.0° |
| H27 | C20 | C21 | C22 | 16.5° | 60.0° |
| H27 | C20 | C21 | H28 | 104.0° | 60.0° |
| H27 | C20 | C21 | H29 | 136.9° | 180.0° |
| C22 | C21 | H28 | H29 | 118.6° | 120.0° |
| C21 | C22 | N4 | H30 | 120.3° | 120.0° |
| C21 | C22 | N4 | H31 | 120.3° | 119.9° |
| C21 | C22 | H30 | H31 | 119.0° | 119.9° |
| C21 | C22 | N4 | C23 | 144.1° | 179.9° |
| C21 | C22 | N4 | H32 | 36.0° | 0.0° |
| H28 | C21 | C22 | N4 | 129.0° | 60.0° |
| H28 | C21 | C22 | H30 | 110.7° | 180.0° |
| H28 | C21 | C22 | H31 | 8.7° | 60.0° |
| H29 | C21 | C22 | N4 | 9.9° | 60.0° |
| H29 | C21 | C22 | H30 | 130.2° | 60.0° |
| H29 | C21 | C22 | H31 | 110.4° | 180.0° |
| N4 | C22 | H30 | H31 | 119.0° | 120.0° |
| C22 | N4 | C23 | H32 | 180.0° | 180.0° |
| C22 | N4 | C23 | N5 | 1.0° | 0.0° |
| C22 | N4 | C23 | N6 | 179.6° | 180.0° |
| H30 | C22 | N4 | C23 | 95.6° | 60.0° |
| H30 | C22 | N4 | H32 | 84.3° | 120.0° |
| H31 | C22 | N4 | C23 | 23.8° | 60.0° |
| H31 | C22 | N4 | H32 | 156.3° | 120.0° |
| N4 | C23 | N5 | N6 | 179.5° | 179.9° |
| N4 | C23 | N5 | H33 | 179.5° | 0.0° |
| N4 | C23 | N5 | H34 | 0.5° | 180.0° |
| N4 | C23 | N6 | H35 | 179.5° | 0.1° |
| N4 | C23 | N6 | H36 | 0.6° | 180.0° |
| H32 | N4 | C23 | N5 | 179.0° | 180.0° |
| H32 | N4 | C23 | N6 | 0.5° | 0.1° |
| C23 | N5 | H33 | H34 | 180.0° | 180.0° |
| N5 | C23 | N6 | H35 | 0.0° | 180.0° |
| N5 | C23 | N6 | H36 | 180.0° | 0.1° |
| N6 | C23 | N5 | H33 | 0.0° | 180.0° |
| N6 | C23 | N5 | H34 | 180.0° | 0.1° |
| C23 | N6 | H35 | H36 | 180.0° | 179.9° |
| C24 | N7 | H37 | C19 | 180.0° | 180.0° |
| N7 | C24 | C25 | C26 | 119.6° | 120.0° |
| N7 | C24 | C25 | H38 | 119.0° | 120.0° |
| N7 | C24 | C26 | H38 | 125.1° | 120.0° |
| N7 | C24 | C25 | O6 | 17.6° | 0.1° |
| N7 | C24 | C25 | O8 | 78.8° | 179.9° |
| N7 | C24 | C26 | O7 | 161.3° | 65.0° |
| N7 | C24 | C26 | H39 | 78.7° | 175.0° |
| N7 | C24 | C26 | H40 | 41.4° | 54.9° |
| H37 | N7 | C24 | C25 | 5.3° | 95.0° |
| H37 | N7 | C24 | C26 | 112.0° | 25.0° |
| H37 | N7 | C24 | H38 | 123.5° | 145.0° |
| C25 | C24 | C26 | H38 | 121.4° | 119.9° |
| C24 | C25 | O6 | O8 | 41.4° | 179.9° |
| C25 | C24 | C26 | O7 | 47.9° | 55.1° |
| C25 | C24 | C26 | H39 | 167.8° | 65.0° |
| C25 | C24 | C26 | H40 | 72.1° | 175.0° |
| C24 | C25 | O8 | H42 | 90.0° | 180.0° |
| C25 | C24 | N7 | C19 | 174.7° | 85.0° |
| C26 | C24 | C25 | O6 | 101.9° | 120.0° |
| C26 | C24 | C25 | O8 | 40.7° | 59.9° |
| C24 | C26 | O7 | H39 | 120.0° | 120.1° |
| C24 | C26 | O7 | H40 | 120.0° | 119.9° |
| C24 | C26 | H39 | H40 | 120.1° | 120.0° |
| C24 | C26 | O7 | H41 | 180.0° | 180.0° |
| C26 | C24 | N7 | C19 | 68.1° | 155.0° |
| H38 | C24 | C25 | O6 | 136.7° | 120.1° |
| H38 | C24 | C25 | O8 | 162.2° | 60.0° |
| H38 | C24 | C26 | O7 | 73.5° | 175.0° |
| H38 | C24 | C26 | H39 | 46.4° | 55.0° |
| H38 | C24 | C26 | H40 | 166.5° | 65.1° |
| H38 | C24 | N7 | C19 | 56.5° | 35.0° |
| O6 | C25 | O8 | H42 | 90.0° | 0.1° |
| O7 | C26 | H39 | H40 | 120.1° | 119.9° |
| H39 | C26 | O7 | H41 | 60.0° | 59.9° |
| H40 | C26 | O7 | H41 | 60.0° | 60.0° |
