PRD_000345
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O2 | C7 | doub | 1.21Å | 1.24Å | |
| O3 | P1 | doub | 1.48Å | 1.54Å | |
| O4 | P1 | sing | 1.61Å | 1.55Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| C2 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | C1 | sing | 1.46Å | 1.45Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O6 | C8 | sing | 1.36Å | 1.43Å | |
| O6 | P1 | sing | 1.61Å | 1.63Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C8 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.54Å | |
| C10 | C6 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C7 | sing | 1.51Å | 1.56Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C10 | sing | 1.53Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.59Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| P1 | O5 | sing | 1.61Å | 1.50Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | O7 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | O8 | doub | 1.21Å | 1.25Å | |
| C17 | O9 | sing | 1.34Å | 1.24Å | |
| O9 | H20 | sing | 0.97Å | 0.95Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | O10 | doub | 1.21Å | 1.24Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | O11 | doub | 1.21Å | 1.26Å | |
| C22 | O12 | sing | 1.34Å | 1.26Å | |
| O12 | H27 | sing | 0.97Å | 0.95Å | |
| N4 | C23 | sing | 1.47Å | 1.47Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.57Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | O13 | doub | 1.21Å | 43.87Å | |
| C24 | O14 | sing | 1.34Å | 1.26Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | C28 | sing | 1.53Å | 1.51Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| O14 | H39 | sing | 0.97Å | 0.95Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å | |
| C19 | N4 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H12 | 109.5° | 109.4° |
| H1 | C1 | N1 | 109.5° | 109.5° |
| H2 | C1 | H12 | 109.5° | 109.5° |
| H2 | C1 | N1 | 109.5° | 109.5° |
| H12 | C1 | N1 | 109.5° | 109.4° |
| O2 | C7 | C11 | 118.7° | 120.0° |
| O2 | C7 | N2 | 120.9° | 120.0° |
| O3 | P1 | O4 | 109.8° | 109.5° |
| O3 | P1 | O6 | 102.8° | 109.4° |
| O3 | P1 | O5 | 114.9° | 109.5° |
| P1 | O4 | H3 | 109.5° | 114.0° |
| O4 | P1 | O6 | 108.2° | 109.5° |
| O4 | P1 | O5 | 114.6° | 109.5° |
| H4 | O5 | P1 | 109.5° | 114.0° |
| C4 | C2 | H5 | 121.2° | 120.0° |
| C2 | C4 | H7 | 118.5° | 120.0° |
| C4 | C2 | C8 | 117.6° | 119.9° |
| C2 | C4 | C9 | 123.0° | 120.1° |
| H5 | C2 | C8 | 121.2° | 120.0° |
| C5 | C3 | C8 | 121.3° | 119.9° |
| C5 | C3 | H6 | 119.3° | 120.1° |
| C3 | C5 | C9 | 118.9° | 120.1° |
| C3 | C5 | H8 | 120.6° | 119.9° |
| C8 | C3 | H6 | 119.4° | 120.0° |
| C3 | C8 | O6 | 120.2° | 120.1° |
| C3 | C8 | C2 | 121.2° | 119.9° |
| H7 | C4 | C9 | 118.5° | 120.0° |
| C9 | C5 | H8 | 120.5° | 120.0° |
| C5 | C9 | C4 | 118.0° | 120.1° |
| C5 | C9 | C12 | 125.9° | 119.9° |
| C1 | N1 | C6 | 120.7° | 120.0° |
| C1 | N1 | H13 | 119.7° | 120.0° |
| C6 | N1 | H13 | 119.7° | 120.0° |
| N1 | C6 | O1 | 123.2° | 120.0° |
| N1 | C6 | C10 | 111.7° | 120.0° |
| C8 | O6 | P1 | 125.3° | 114.0° |
| O6 | C8 | C2 | 118.7° | 120.1° |
| O6 | P1 | O5 | 105.6° | 109.5° |
| O1 | C6 | C10 | 125.1° | 120.0° |
| C4 | C9 | C12 | 116.0° | 119.9° |
| C9 | C12 | C10 | 121.3° | 117.5° |
| C9 | C12 | C11 | 109.1° | 117.5° |
| C9 | C12 | H11 | 117.3° | 115.5° |
| C6 | C10 | C11 | 106.6° | 117.5° |
| C6 | C10 | H9 | 115.8° | 115.5° |
| C6 | C10 | C12 | 124.6° | 117.5° |
| C11 | C10 | H9 | 116.0° | 117.6° |
| C10 | C11 | C7 | 125.2° | 117.5° |
| C10 | C11 | H10 | 115.8° | 117.5° |
| C11 | C10 | C12 | 64.4° | 60.0° |
| C10 | C11 | C12 | 57.1° | 60.0° |
| H9 | C10 | C12 | 116.4° | 117.5° |
| C7 | C11 | H10 | 114.9° | 115.5° |
| C7 | C11 | C12 | 116.0° | 117.5° |
| C11 | C7 | N2 | 120.3° | 120.0° |
| H10 | C11 | C12 | 114.3° | 117.6° |
| C10 | C12 | C11 | 58.5° | 60.0° |
| C10 | C12 | H11 | 118.6° | 117.5° |
| C11 | C12 | H11 | 116.4° | 117.5° |
| C13 | N2 | H14 | 119.8° | 120.0° |
| N2 | C13 | C14 | 120.7° | 109.4° |
| N2 | C13 | C15 | 110.8° | 109.5° |
| N2 | C13 | H15 | 106.1° | 109.4° |
| C13 | N2 | C7 | 120.4° | 120.0° |
| H14 | N2 | C7 | 119.8° | 120.0° |
| C14 | C13 | C15 | 107.2° | 109.5° |
| C14 | C13 | H15 | 105.5° | 109.5° |
| C13 | C14 | O7 | 121.8° | 120.0° |
| C13 | C14 | N3 | 114.5° | 120.0° |
| C15 | C13 | H15 | 105.4° | 109.5° |
| C13 | C15 | C16 | 115.4° | 109.5° |
| C13 | C15 | H16 | 108.0° | 109.5° |
| C13 | C15 | H17 | 108.0° | 109.5° |
| O7 | C14 | N3 | 123.6° | 120.0° |
| C16 | C15 | H16 | 108.0° | 109.5° |
| C16 | C15 | H17 | 108.0° | 109.5° |
| C15 | C16 | C17 | 113.0° | 109.5° |
| C15 | C16 | H18 | 108.6° | 109.5° |
| C15 | C16 | H19 | 108.6° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| C17 | C16 | H18 | 108.6° | 109.5° |
| C17 | C16 | H19 | 108.6° | 109.5° |
| C16 | C17 | O8 | 119.5° | 120.0° |
| C16 | C17 | O9 | 117.3° | 120.0° |
| H18 | C16 | H19 | 109.4° | 109.4° |
| O8 | C17 | O9 | 123.2° | 120.1° |
| C17 | O9 | H20 | 109.5° | 117.0° |
| C18 | N3 | H21 | 118.5° | 120.0° |
| N3 | C18 | C19 | 109.1° | 109.5° |
| N3 | C18 | C20 | 110.1° | 109.4° |
| N3 | C18 | H22 | 110.2° | 109.5° |
| C18 | N3 | C14 | 123.0° | 120.0° |
| H21 | N3 | C14 | 118.5° | 120.0° |
| C19 | C18 | C20 | 108.9° | 109.5° |
| C19 | C18 | H22 | 109.3° | 109.5° |
| C18 | C19 | O10 | 120.2° | 120.0° |
| C18 | C19 | N4 | 117.1° | 120.0° |
| C20 | C18 | H22 | 109.4° | 109.4° |
| C18 | C20 | C21 | 115.0° | 109.5° |
| C18 | C20 | H23 | 108.1° | 109.5° |
| C18 | C20 | H24 | 108.0° | 109.4° |
| O10 | C19 | N4 | 122.7° | 120.0° |
| C21 | C20 | H23 | 108.1° | 109.5° |
| C21 | C20 | H24 | 108.1° | 109.5° |
| C20 | C21 | C22 | 111.4° | 109.5° |
| C20 | C21 | H25 | 109.0° | 109.5° |
| C20 | C21 | H26 | 109.0° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.4° |
| C22 | C21 | H25 | 109.0° | 109.4° |
| C22 | C21 | H26 | 109.0° | 109.5° |
| C21 | C22 | O11 | 118.5° | 120.0° |
| C21 | C22 | O12 | 118.2° | 120.0° |
| H25 | C21 | H26 | 109.5° | 109.5° |
| O11 | C22 | O12 | 123.3° | 120.0° |
| C22 | O12 | H27 | 109.5° | 117.0° |
| C23 | N4 | H28 | 119.1° | 120.0° |
| N4 | C23 | C24 | 106.5° | 109.5° |
| N4 | C23 | C25 | 113.2° | 109.5° |
| N4 | C23 | H29 | 111.0° | 109.5° |
| C23 | N4 | C19 | 121.8° | 120.0° |
| H28 | N4 | C19 | 119.1° | 120.0° |
| C24 | C23 | C25 | 106.4° | 109.4° |
| C24 | C23 | H29 | 110.0° | 109.5° |
| C23 | C24 | O13 | 34.4° | 120.0° |
| C23 | C24 | O14 | 114.4° | 120.0° |
| C25 | C23 | H29 | 109.6° | 109.4° |
| C23 | C25 | C26 | 111.4° | 109.5° |
| C23 | C25 | C27 | 110.5° | 109.5° |
| C23 | C25 | H30 | 108.6° | 109.5° |
| O13 | C24 | O14 | 105.2° | 120.0° |
| C24 | O14 | H39 | 109.5° | 117.0° |
| C26 | C25 | C27 | 108.1° | 109.5° |
| C26 | C25 | H30 | 109.2° | 109.5° |
| C25 | C26 | C28 | 111.6° | 109.5° |
| C25 | C26 | H31 | 108.9° | 109.5° |
| C25 | C26 | H32 | 108.9° | 109.4° |
| C27 | C25 | H30 | 109.0° | 109.4° |
| C25 | C27 | H33 | 109.5° | 109.4° |
| C25 | C27 | H34 | 109.4° | 109.5° |
| C25 | C27 | H35 | 109.5° | 109.5° |
| C28 | C26 | H31 | 108.9° | 109.5° |
| C28 | C26 | H32 | 108.9° | 109.4° |
| C26 | C28 | H36 | 109.5° | 109.4° |
| C26 | C28 | H37 | 109.4° | 109.5° |
| C26 | C28 | H38 | 109.5° | 109.4° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| H33 | C27 | H34 | 109.5° | 109.5° |
| H33 | C27 | H35 | 109.5° | 109.5° |
| H34 | C27 | H35 | 109.5° | 109.5° |
| H36 | C28 | H37 | 109.5° | 109.5° |
| H36 | C28 | H38 | 109.4° | 109.5° |
| H37 | C28 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H1 | C1 | H2 | H12 | 120.0° | 120.0° |
| H1 | C1 | H2 | N1 | 120.0° | 120.1° |
| H1 | C1 | H12 | N1 | 120.0° | 120.0° |
| H1 | C1 | N1 | C6 | 180.0° | 180.0° |
| H1 | C1 | N1 | H13 | 0.0° | 0.1° |
| H2 | C1 | H12 | N1 | 120.0° | 120.0° |
| H2 | C1 | N1 | C6 | 60.0° | 59.9° |
| H2 | C1 | N1 | H13 | 120.0° | 120.0° |
| H12 | C1 | N1 | C6 | 60.0° | 60.0° |
| H12 | C1 | N1 | H13 | 120.0° | 120.0° |
| O2 | C7 | C11 | C10 | 26.8° | 68.6° |
| O2 | C7 | C11 | N2 | 177.0° | 179.9° |
| O2 | C7 | C11 | H10 | 176.9° | 145.8° |
| O2 | C7 | C11 | C12 | 39.9° | 0.0° |
| O2 | C7 | N2 | C13 | 1.3° | 0.1° |
| O2 | C7 | N2 | H14 | 178.7° | 180.0° |
| O3 | P1 | O4 | O6 | 111.5° | 120.0° |
| O3 | P1 | O4 | O5 | 131.0° | 120.1° |
| O3 | P1 | O4 | H3 | 0.0° | 60.0° |
| O3 | P1 | O5 | H4 | 0.0° | 180.0° |
| O3 | P1 | O6 | C8 | 164.9° | 55.0° |
| O3 | P1 | O6 | O5 | 120.7° | 120.0° |
| O4 | P1 | O5 | H4 | 128.4° | 60.0° |
| O4 | P1 | O6 | C8 | 79.0° | 175.0° |
| O4 | P1 | O6 | O5 | 123.2° | 120.0° |
| H3 | O4 | P1 | O6 | 111.5° | 180.0° |
| H3 | O4 | P1 | O5 | 131.0° | 60.1° |
| H4 | O5 | P1 | O6 | 112.5° | 60.0° |
| C4 | C2 | H5 | C8 | 180.0° | 179.7° |
| C4 | C2 | C8 | C3 | 0.5° | 0.0° |
| C2 | C4 | H7 | C9 | 180.0° | 179.9° |
| C2 | C4 | C9 | C5 | 0.4° | 0.0° |
| C4 | C2 | C8 | O6 | 179.2° | 179.9° |
| C2 | C4 | C9 | C12 | 179.7° | 179.4° |
| H5 | C2 | C8 | C3 | 179.5° | 179.7° |
| H5 | C2 | C4 | H7 | 0.1° | 0.1° |
| H5 | C2 | C8 | O6 | 0.9° | 0.2° |
| H5 | C2 | C4 | C9 | 179.9° | 180.0° |
| C5 | C3 | C8 | H6 | 180.0° | 179.1° |
| C3 | C5 | C9 | H8 | 180.0° | 179.1° |
| C5 | C3 | C8 | O6 | 179.2° | 179.5° |
| C5 | C3 | C8 | C2 | 0.4° | 0.6° |
| C3 | C5 | C9 | C4 | 0.4° | 0.6° |
| C3 | C5 | C9 | C12 | 179.6° | 180.0° |
| C8 | C3 | C5 | C9 | 0.0° | 0.9° |
| C8 | C3 | C5 | H8 | 179.9° | 180.0° |
| C3 | C8 | O6 | C2 | 179.6° | 179.9° |
| C3 | C8 | O6 | P1 | 114.0° | 90.0° |
| H6 | C3 | C5 | C9 | 180.0° | 180.0° |
| H6 | C3 | C5 | H8 | 0.1° | 0.8° |
| H6 | C3 | C8 | O6 | 0.8° | 0.4° |
| H6 | C3 | C8 | C2 | 179.6° | 179.7° |
| H7 | C4 | C9 | C5 | 179.6° | 179.9° |
| H7 | C4 | C2 | C8 | 179.9° | 179.8° |
| H7 | C4 | C9 | C12 | 0.4° | 0.5° |
| C5 | C9 | C4 | C12 | 179.3° | 179.4° |
| C5 | C9 | C12 | C10 | 107.8° | 66.5° |
| C5 | C9 | C12 | C11 | 43.8° | 2.1° |
| C5 | C9 | C12 | H11 | 91.3° | 147.8° |
| H8 | C5 | C9 | C4 | 179.5° | 179.7° |
| H8 | C5 | C9 | C12 | 0.4° | 0.9° |
| C1 | N1 | C6 | H13 | 180.0° | 179.9° |
| C1 | N1 | C6 | O1 | 25.2° | 0.1° |
| C1 | N1 | C6 | C10 | 155.5° | 180.0° |
| N1 | C6 | O1 | C10 | 179.2° | 179.9° |
| N1 | C6 | C10 | C11 | 178.1° | 62.0° |
| N1 | C6 | C10 | H9 | 47.4° | 83.7° |
| N1 | C6 | C10 | C12 | 111.9° | 130.6° |
| H13 | N1 | C6 | O1 | 154.8° | 180.0° |
| H13 | N1 | C6 | C10 | 24.5° | 0.1° |
| C8 | O6 | P1 | O5 | 44.2° | 65.0° |
| P1 | O6 | C8 | C2 | 66.3° | 89.9° |
| O1 | C6 | C10 | C11 | 2.6° | 118.0° |
| O1 | C6 | C10 | H9 | 133.4° | 96.3° |
| O1 | C6 | C10 | C12 | 67.4° | 49.3° |
| C8 | C2 | C4 | C9 | 0.0° | 0.3° |
| C4 | C9 | C12 | C10 | 71.3° | 114.1° |
| C4 | C9 | C12 | C11 | 135.4° | 177.3° |
| C4 | C9 | C12 | H11 | 89.5° | 31.6° |
| C9 | C12 | C10 | C6 | 1.2° | 0.1° |
| C9 | C12 | C11 | C10 | 115.7° | 107.5° |
| C9 | C12 | C10 | H9 | 157.9° | 145.0° |
| C9 | C12 | C11 | C7 | 127.6° | 145.0° |
| C9 | C12 | C11 | H10 | 9.6° | 0.0° |
| C9 | C12 | C10 | H11 | 160.6° | 145.0° |
| C9 | C12 | C11 | H11 | 135.5° | 145.0° |
| C6 | C10 | C11 | H9 | 130.6° | 145.0° |
| C6 | C10 | C11 | C12 | 121.0° | 107.5° |
| C6 | C10 | H9 | C12 | 161.0° | 145.6° |
| C6 | C10 | C11 | C7 | 138.5° | 145.0° |
| C6 | C10 | C11 | H10 | 17.6° | 0.0° |
| C6 | C10 | C12 | H11 | 161.8° | 145.0° |
| C11 | C10 | H9 | C12 | 72.9° | 68.7° |
| C10 | C11 | C7 | H10 | 156.3° | 145.7° |
| C10 | C11 | C7 | C12 | 66.7° | 68.6° |
| C10 | C11 | H10 | C12 | 63.7° | 68.6° |
| C11 | C10 | C12 | H11 | 105.1° | 107.5° |
| C10 | C11 | C7 | N2 | 150.2° | 111.3° |
| H9 | C10 | C11 | C7 | 7.9° | 0.0° |
| H9 | C10 | C11 | H10 | 148.2° | 144.9° |
| H9 | C10 | C12 | H11 | 2.7° | 0.0° |
| C7 | C11 | H10 | C12 | 137.7° | 145.7° |
| C7 | C11 | C12 | H11 | 7.9° | 0.0° |
| C11 | C7 | N2 | C13 | 175.7° | 180.0° |
| C11 | C7 | N2 | H14 | 4.4° | 0.1° |
| H10 | C11 | C12 | H11 | 145.2° | 145.0° |
| H10 | C11 | C7 | N2 | 6.1° | 34.3° |
| C12 | C11 | C7 | N2 | 143.0° | 180.0° |
| C13 | N2 | H14 | C7 | 180.0° | 179.9° |
| N2 | C13 | C14 | C15 | 128.0° | 120.0° |
| N2 | C13 | C14 | H15 | 120.0° | 120.0° |
| N2 | C13 | C15 | H15 | 114.4° | 120.0° |
| N2 | C13 | C14 | O7 | 25.8° | 0.0° |
| N2 | C13 | C15 | C16 | 54.7° | 65.0° |
| N2 | C13 | C15 | H16 | 66.2° | 55.0° |
| N2 | C13 | C15 | H17 | 175.6° | 175.0° |
| N2 | C13 | C14 | N3 | 155.1° | 180.0° |
| H14 | N2 | C13 | C14 | 114.9° | 25.0° |
| H14 | N2 | C13 | C15 | 11.5° | 95.0° |
| H14 | N2 | C13 | H15 | 125.5° | 145.0° |
| C14 | C13 | C15 | H15 | 112.1° | 120.1° |
| C13 | C14 | O7 | N3 | 179.0° | 179.9° |
| C14 | C13 | C15 | C16 | 171.8° | 175.0° |
| C14 | C13 | C15 | H16 | 67.4° | 65.0° |
| C14 | C13 | C15 | H17 | 50.9° | 55.0° |
| C13 | C14 | N3 | C18 | 178.5° | 180.0° |
| C13 | C14 | N3 | H21 | 1.5° | 0.0° |
| C14 | C13 | N2 | C7 | 65.1° | 154.9° |
| C15 | C13 | C14 | O7 | 102.2° | 119.9° |
| C13 | C15 | C16 | H16 | 120.9° | 120.0° |
| C13 | C15 | C16 | H17 | 120.9° | 120.0° |
| C13 | C15 | H16 | H17 | 117.3° | 120.0° |
| C13 | C15 | C16 | C17 | 67.5° | 180.0° |
| C13 | C15 | C16 | H18 | 53.0° | 60.0° |
| C13 | C15 | C16 | H19 | 171.9° | 60.0° |
| C15 | C13 | N2 | C7 | 168.5° | 85.1° |
| C15 | C13 | C14 | N3 | 76.9° | 60.0° |
| H15 | C13 | C14 | O7 | 145.8° | 120.0° |
| H15 | C13 | C15 | C16 | 59.7° | 55.0° |
| H15 | C13 | C15 | H16 | 179.5° | 175.0° |
| H15 | C13 | C15 | H17 | 61.2° | 65.0° |
| H15 | C13 | N2 | C7 | 54.6° | 34.9° |
| H15 | C13 | C14 | N3 | 35.1° | 60.1° |
| O7 | C14 | N3 | C18 | 0.6° | 0.0° |
| O7 | C14 | N3 | H21 | 179.4° | 180.0° |
| C16 | C15 | H16 | H17 | 117.3° | 120.0° |
| C15 | C16 | C17 | H18 | 120.5° | 120.1° |
| C15 | C16 | C17 | H19 | 120.5° | 120.0° |
| C15 | C16 | H18 | H19 | 118.4° | 120.0° |
| C15 | C16 | C17 | O8 | 59.7° | 0.0° |
| C15 | C16 | C17 | O9 | 121.0° | 180.0° |
| H16 | C15 | C16 | C17 | 171.6° | 60.0° |
| H16 | C15 | C16 | H18 | 67.9° | 180.0° |
| H16 | C15 | C16 | H19 | 51.0° | 60.0° |
| H17 | C15 | C16 | C17 | 53.4° | 60.0° |
| H17 | C15 | C16 | H18 | 173.9° | 60.0° |
| H17 | C15 | C16 | H19 | 67.2° | 180.0° |
| C17 | C16 | H18 | H19 | 118.4° | 120.0° |
| C16 | C17 | O8 | O9 | 179.3° | 180.0° |
| C16 | C17 | O9 | H20 | 179.3° | 180.0° |
| H18 | C16 | C17 | O8 | 179.8° | 120.1° |
| H18 | C16 | C17 | O9 | 0.4° | 60.0° |
| H19 | C16 | C17 | O8 | 60.8° | 120.0° |
| H19 | C16 | C17 | O9 | 118.5° | 60.0° |
| O8 | C17 | O9 | H20 | 0.0° | 0.1° |
| C18 | N3 | H21 | C14 | 180.0° | 180.0° |
| N3 | C18 | C19 | C20 | 120.1° | 120.0° |
| N3 | C18 | C19 | H22 | 120.5° | 120.1° |
| N3 | C18 | C20 | H22 | 121.2° | 120.0° |
| N3 | C18 | C19 | O10 | 30.7° | 0.0° |
| N3 | C18 | C20 | C21 | 83.8° | 65.0° |
| N3 | C18 | C20 | H23 | 37.1° | 55.0° |
| N3 | C18 | C20 | H24 | 155.4° | 175.0° |
| N3 | C18 | C19 | N4 | 148.1° | 180.0° |
| H21 | N3 | C18 | C19 | 61.1° | 25.0° |
| H21 | N3 | C18 | C20 | 58.3° | 95.0° |
| H21 | N3 | C18 | H22 | 179.0° | 145.0° |
| C19 | C18 | C20 | H22 | 119.3° | 120.0° |
| C18 | C19 | O10 | N4 | 178.7° | 180.0° |
| C19 | C18 | C20 | C21 | 156.7° | 175.0° |
| C19 | C18 | C20 | H23 | 82.4° | 65.0° |
| C19 | C18 | C20 | H24 | 35.9° | 55.0° |
| C18 | C19 | N4 | C23 | 178.8° | 180.0° |
| C18 | C19 | N4 | H28 | 1.2° | 0.0° |
| C19 | C18 | N3 | C14 | 118.9° | 155.0° |
| C20 | C18 | C19 | O10 | 89.5° | 120.0° |
| C18 | C20 | C21 | H23 | 120.8° | 120.0° |
| C18 | C20 | C21 | H24 | 120.8° | 120.0° |
| C18 | C20 | H23 | H24 | 117.5° | 119.9° |
| C18 | C20 | C21 | C22 | 178.5° | 180.0° |
| C18 | C20 | C21 | H25 | 61.2° | 60.1° |
| C18 | C20 | C21 | H26 | 58.2° | 60.0° |
| C20 | C18 | N3 | C14 | 121.7° | 85.0° |
| C20 | C18 | C19 | N4 | 91.8° | 60.0° |
| H22 | C18 | C19 | O10 | 151.1° | 120.1° |
| H22 | C18 | C20 | C21 | 37.4° | 55.0° |
| H22 | C18 | C20 | H23 | 158.2° | 175.0° |
| H22 | C18 | C20 | H24 | 83.4° | 65.0° |
| H22 | C18 | N3 | C14 | 1.0° | 35.0° |
| H22 | C18 | C19 | N4 | 27.6° | 60.0° |
| O10 | C19 | N4 | C23 | 2.5° | 0.0° |
| O10 | C19 | N4 | H28 | 177.5° | 179.9° |
| C21 | C20 | H23 | H24 | 117.5° | 120.1° |
| C20 | C21 | C22 | H25 | 120.3° | 119.9° |
| C20 | C21 | C22 | H26 | 120.3° | 120.0° |
| C20 | C21 | H25 | H26 | 119.2° | 120.1° |
| C20 | C21 | C22 | O11 | 53.7° | 0.1° |
| C20 | C21 | C22 | O12 | 126.1° | 180.0° |
| H23 | C20 | C21 | C22 | 57.7° | 60.0° |
| H23 | C20 | C21 | H25 | 177.9° | 179.9° |
| H23 | C20 | C21 | H26 | 62.6° | 60.0° |
| H24 | C20 | C21 | C22 | 60.7° | 60.0° |
| H24 | C20 | C21 | H25 | 59.6° | 59.9° |
| H24 | C20 | C21 | H26 | 179.0° | 180.0° |
| C22 | C21 | H25 | H26 | 119.1° | 120.0° |
| C21 | C22 | O11 | O12 | 179.8° | 179.9° |
| C21 | C22 | O12 | H27 | 179.7° | 180.0° |
| H25 | C21 | C22 | O11 | 66.6° | 120.0° |
| H25 | C21 | C22 | O12 | 113.7° | 60.1° |
| H26 | C21 | C22 | O11 | 174.0° | 119.9° |
| H26 | C21 | C22 | O12 | 5.8° | 59.9° |
| O11 | C22 | O12 | H27 | 0.0° | 0.1° |
| C23 | N4 | H28 | C19 | 180.0° | 180.0° |
| N4 | C23 | C24 | C25 | 121.0° | 120.0° |
| N4 | C23 | C24 | H29 | 120.4° | 120.1° |
| N4 | C23 | C25 | H29 | 124.4° | 120.0° |
| N4 | C23 | C24 | O13 | 35.3° | 0.0° |
| N4 | C23 | C24 | O14 | 46.0° | 180.0° |
| N4 | C23 | C25 | C26 | 59.5° | 175.0° |
| N4 | C23 | C25 | C27 | 179.7° | 65.0° |
| N4 | C23 | C25 | H30 | 60.8° | 55.0° |
| H28 | N4 | C23 | C24 | 67.0° | 94.9° |
| H28 | N4 | C23 | C25 | 49.6° | 25.0° |
| H28 | N4 | C23 | H29 | 173.2° | 145.0° |
| C24 | C23 | C25 | H29 | 118.9° | 120.0° |
| C23 | C24 | O13 | O14 | 111.1° | 180.0° |
| C24 | C23 | C25 | C26 | 176.2° | 65.0° |
| C24 | C23 | C25 | C27 | 63.7° | 55.1° |
| C24 | C23 | C25 | H30 | 55.8° | 175.0° |
| C23 | C24 | O14 | H39 | 35.4° | 180.0° |
| C24 | C23 | N4 | C19 | 113.0° | 85.0° |
| C25 | C23 | C24 | O13 | 156.3° | 120.0° |
| C25 | C23 | C24 | O14 | 75.0° | 59.9° |
| C23 | C25 | C26 | C27 | 121.5° | 120.0° |
| C23 | C25 | C26 | H30 | 120.0° | 120.0° |
| C23 | C25 | C27 | H30 | 119.3° | 120.0° |
| C23 | C25 | C26 | C28 | 177.7° | 175.0° |
| C23 | C25 | C26 | H31 | 62.0° | 65.0° |
| C23 | C25 | C26 | H32 | 57.4° | 55.0° |
| C23 | C25 | C27 | H33 | 180.0° | 60.0° |
| C23 | C25 | C27 | H34 | 60.0° | 180.0° |
| C23 | C25 | C27 | H35 | 60.0° | 60.0° |
| C25 | C23 | N4 | C19 | 130.4° | 155.0° |
| H29 | C23 | C24 | O13 | 85.1° | 120.1° |
| H29 | C23 | C24 | O14 | 166.4° | 60.0° |
| H29 | C23 | C25 | C26 | 64.9° | 55.0° |
| H29 | C23 | C25 | C27 | 55.3° | 175.0° |
| H29 | C23 | C25 | H30 | 174.8° | 65.1° |
| H29 | C23 | N4 | C19 | 6.8° | 35.1° |
| O13 | C24 | O14 | H39 | 0.0° | 0.0° |
| C26 | C25 | C27 | H30 | 118.6° | 120.0° |
| C25 | C26 | C28 | H31 | 120.4° | 120.1° |
| C25 | C26 | C28 | H32 | 120.3° | 120.0° |
| C25 | C26 | H31 | H32 | 119.0° | 120.0° |
| C26 | C25 | C27 | H33 | 57.9° | 60.0° |
| C26 | C25 | C27 | H34 | 177.9° | 60.0° |
| C26 | C25 | C27 | H35 | 62.1° | 180.0° |
| C25 | C26 | C28 | H36 | 180.0° | 180.0° |
| C25 | C26 | C28 | H37 | 60.0° | 59.9° |
| C25 | C26 | C28 | H38 | 60.0° | 60.1° |
| C27 | C25 | C26 | C28 | 60.8° | 65.0° |
| C27 | C25 | C26 | H31 | 59.6° | 55.0° |
| C27 | C25 | C26 | H32 | 178.9° | 175.0° |
| C25 | C27 | H33 | H34 | 120.0° | 120.0° |
| C25 | C27 | H33 | H35 | 120.0° | 120.0° |
| C25 | C27 | H34 | H35 | 120.0° | 120.0° |
| H30 | C25 | C26 | C28 | 57.7° | 54.9° |
| H30 | C25 | C26 | H31 | 178.0° | 175.0° |
| H30 | C25 | C26 | H32 | 62.6° | 65.0° |
| H30 | C25 | C27 | H33 | 60.7° | 180.0° |
| H30 | C25 | C27 | H34 | 59.3° | 60.0° |
| H30 | C25 | C27 | H35 | 179.3° | 60.0° |
| C28 | C26 | H31 | H32 | 119.0° | 120.0° |
| C26 | C28 | H36 | H37 | 120.0° | 120.0° |
| C26 | C28 | H36 | H38 | 120.0° | 119.9° |
| C26 | C28 | H37 | H38 | 120.0° | 120.0° |
| H31 | C26 | C28 | H36 | 59.6° | 60.0° |
| H31 | C26 | C28 | H37 | 179.6° | 180.0° |
| H31 | C26 | C28 | H38 | 60.3° | 60.0° |
| H32 | C26 | C28 | H36 | 59.7° | 60.0° |
| H32 | C26 | C28 | H37 | 60.3° | 60.0° |
| H32 | C26 | C28 | H38 | 179.7° | 180.0° |
| H33 | C27 | H34 | H35 | 120.0° | 120.0° |
| H36 | C28 | H37 | H38 | 120.0° | 120.0° |
