PRD_000387
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.41Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.24Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.46Å | 1.49Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.24Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.47Å | 1.48Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.54Å | 1.53Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.27Å | |
| C14 | C15 | sing | 1.55Å | 1.49Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | N4 | sing | 1.46Å | 1.49Å | |
| C17 | P1 | sing | 1.82Å | 1.60Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| N4 | H35 | sing | 0.97Å | 1.00Å | |
| P1 | O6 | doub | 1.48Å | 1.48Å | |
| P1 | O7 | sing | 1.61Å | 37.00Å | |
| O7 | H36 | sing | 0.97Å | 0.00Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | O8 | doub | 1.21Å | 1.24Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | O9 | sing | 1.43Å | 1.48Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| N5 | C24 | sing | 1.46Å | 1.45Å | |
| N5 | H41 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | O10 | doub | 1.21Å | 1.26Å | |
| C25 | O11 | sing | 1.34Å | 1.24Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| O11 | H46 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.31Å | |
| C13 | N4 | sing | 1.35Å | 1.32Å | |
| P1 | O9 | sing | 1.61Å | 1.55Å | |
| C21 | N5 | sing | 1.35Å | 1.31Å | |
| 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 | O2 | 119.7° | 120.0° |
| O1 | C1 | N1 | 124.2° | 120.0° |
| C1 | O2 | C2 | 121.4° | 117.0° |
| O2 | C1 | N1 | 116.1° | 120.0° |
| O2 | C2 | C3 | 110.7° | 109.4° |
| O2 | C2 | C4 | 107.7° | 109.5° |
| O2 | C2 | C5 | 109.1° | 109.5° |
| C3 | C2 | C4 | 111.9° | 109.4° |
| C3 | C2 | C5 | 108.5° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C4 | C2 | C5 | 109.0° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.4° |
| C2 | C4 | H5 | 109.4° | 109.4° |
| C2 | C4 | H6 | 109.4° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.5° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.5° | 109.4° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H1 | C3 | H3 | 109.4° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.4° |
| C6 | N1 | H10 | 116.3° | 120.0° |
| N1 | C6 | C7 | 109.3° | 109.5° |
| N1 | C6 | C8 | 109.5° | 109.5° |
| N1 | C6 | H11 | 109.8° | 109.5° |
| C6 | N1 | C1 | 127.5° | 120.0° |
| H10 | N1 | C1 | 116.2° | 120.0° |
| C7 | C6 | C8 | 110.8° | 109.4° |
| C7 | C6 | H11 | 108.7° | 109.5° |
| C6 | C7 | O3 | 119.4° | 120.0° |
| C6 | C7 | N2 | 113.6° | 120.0° |
| C8 | C6 | H11 | 108.8° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C6 | C8 | H14 | 109.4° | 109.5° |
| O3 | C7 | N2 | 127.1° | 120.0° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| C9 | N2 | H15 | 121.3° | 120.0° |
| N2 | C9 | C10 | 106.3° | 109.5° |
| N2 | C9 | C11 | 112.0° | 109.5° |
| N2 | C9 | H16 | 109.5° | 109.5° |
| C9 | N2 | C7 | 117.5° | 120.0° |
| H15 | N2 | C7 | 121.2° | 119.9° |
| C10 | C9 | C11 | 111.0° | 109.5° |
| C10 | C9 | H16 | 108.8° | 109.5° |
| C9 | C10 | O4 | 117.3° | 120.0° |
| C9 | C10 | N3 | 115.8° | 120.0° |
| C11 | C9 | H16 | 109.1° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.5° |
| O4 | C10 | N3 | 126.9° | 120.0° |
| H17 | C11 | H18 | 109.5° | 109.4° |
| H17 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C12 | N3 | C16 | 113.7° | 108.7° |
| N3 | C12 | C13 | 107.5° | 109.9° |
| N3 | C12 | C14 | 101.8° | 107.3° |
| N3 | C12 | H20 | 111.7° | 109.9° |
| C12 | N3 | C10 | 120.1° | 125.6° |
| N3 | C16 | C15 | 105.3° | 104.7° |
| N3 | C16 | H25 | 110.5° | 110.3° |
| N3 | C16 | H26 | 110.5° | 110.4° |
| C16 | N3 | C10 | 125.9° | 125.6° |
| C13 | C12 | C14 | 113.8° | 109.9° |
| C13 | C12 | H20 | 110.9° | 109.9° |
| C12 | C13 | O5 | 117.2° | 120.0° |
| C12 | C13 | N4 | 121.9° | 120.0° |
| C14 | C12 | H20 | 110.8° | 110.0° |
| C12 | C14 | C15 | 109.5° | 102.9° |
| C12 | C14 | H21 | 109.4° | 110.7° |
| C12 | C14 | H22 | 109.5° | 110.7° |
| O5 | C13 | N4 | 120.9° | 120.0° |
| C15 | C14 | H21 | 109.5° | 110.7° |
| C15 | C14 | H22 | 109.5° | 110.7° |
| C14 | C15 | C16 | 106.8° | 101.5° |
| C14 | C15 | H23 | 110.1° | 111.0° |
| C14 | C15 | H24 | 110.1° | 111.0° |
| H21 | C14 | H22 | 109.5° | 110.8° |
| C16 | C15 | H23 | 110.1° | 111.2° |
| C16 | C15 | H24 | 110.1° | 110.9° |
| C15 | C16 | H25 | 110.5° | 110.5° |
| C15 | C16 | H26 | 110.5° | 110.4° |
| H23 | C15 | H24 | 109.5° | 110.9° |
| H25 | C16 | H26 | 109.5° | 110.4° |
| C18 | C17 | N4 | 106.7° | 109.5° |
| C18 | C17 | P1 | 114.0° | 109.4° |
| C18 | C17 | H27 | 107.2° | 109.5° |
| C17 | C18 | C19 | 111.8° | 109.5° |
| C17 | C18 | C20 | 113.9° | 109.5° |
| C17 | C18 | H28 | 108.3° | 109.5° |
| N4 | C17 | P1 | 113.8° | 109.5° |
| N4 | C17 | H27 | 108.1° | 109.5° |
| C17 | N4 | H35 | 117.7° | 120.0° |
| C17 | N4 | C13 | 124.7° | 120.0° |
| P1 | C17 | H27 | 106.8° | 109.5° |
| C17 | P1 | O6 | 112.7° | 109.4° |
| C17 | P1 | O7 | 139.1° | 109.5° |
| C17 | P1 | O9 | 107.9° | 109.5° |
| C19 | C18 | C20 | 105.7° | 109.5° |
| C19 | C18 | H28 | 108.4° | 109.5° |
| C18 | C19 | H29 | 109.5° | 109.5° |
| C18 | C19 | H30 | 109.5° | 109.4° |
| C18 | C19 | H31 | 109.5° | 109.5° |
| C20 | C18 | H28 | 108.6° | 109.4° |
| C18 | C20 | H32 | 109.5° | 109.5° |
| C18 | C20 | H33 | 109.5° | 109.5° |
| C18 | C20 | H34 | 109.5° | 109.5° |
| H29 | C19 | H30 | 109.5° | 109.4° |
| H29 | C19 | H31 | 109.4° | 109.5° |
| H30 | C19 | H31 | 109.5° | 109.5° |
| H32 | C20 | H33 | 109.4° | 109.4° |
| H32 | C20 | H34 | 109.5° | 109.4° |
| H33 | C20 | H34 | 109.5° | 109.4° |
| H35 | N4 | C13 | 117.6° | 120.0° |
| O6 | P1 | O7 | 55.6° | 109.5° |
| O6 | P1 | O9 | 111.8° | 109.5° |
| P1 | O7 | H36 | 90.0° | 113.9° |
| O7 | P1 | O9 | 57.5° | 109.5° |
| C22 | C21 | O8 | 120.8° | 120.0° |
| C21 | C22 | C23 | 112.3° | 109.5° |
| C21 | C22 | O9 | 106.4° | 109.5° |
| C21 | C22 | H37 | 108.0° | 109.5° |
| C22 | C21 | N5 | 114.1° | 120.0° |
| O8 | C21 | N5 | 125.1° | 120.1° |
| C23 | C22 | O9 | 113.7° | 109.5° |
| C23 | C22 | H37 | 107.9° | 109.4° |
| C22 | C23 | H38 | 109.5° | 109.5° |
| C22 | C23 | H39 | 109.5° | 109.5° |
| C22 | C23 | H40 | 109.5° | 109.5° |
| O9 | C22 | H37 | 108.5° | 109.5° |
| C22 | O9 | P1 | 126.8° | 123.0° |
| H38 | C23 | H39 | 109.4° | 109.4° |
| H38 | C23 | H40 | 109.5° | 109.4° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| C24 | N5 | H41 | 116.9° | 120.0° |
| N5 | C24 | C25 | 104.5° | 109.5° |
| N5 | C24 | C26 | 116.4° | 109.5° |
| N5 | C24 | H42 | 109.1° | 109.5° |
| C24 | N5 | C21 | 126.2° | 120.0° |
| H41 | N5 | C21 | 116.9° | 120.0° |
| C25 | C24 | C26 | 110.6° | 109.5° |
| C25 | C24 | H42 | 107.9° | 109.4° |
| C24 | C25 | O10 | 119.5° | 120.0° |
| C24 | C25 | O11 | 117.9° | 120.0° |
| C26 | C24 | H42 | 108.0° | 109.5° |
| C24 | C26 | H43 | 109.5° | 109.5° |
| C24 | C26 | H44 | 109.5° | 109.5° |
| C24 | C26 | H45 | 109.5° | 109.5° |
| O10 | C25 | O11 | 122.6° | 120.0° |
| C25 | O11 | H46 | 109.5° | 117.0° |
| H43 | C26 | H44 | 109.5° | 109.5° |
| H43 | C26 | H45 | 109.4° | 109.5° |
| H44 | C26 | H45 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 179.3° | 179.8° |
| O1 | C1 | O2 | C2 | 12.4° | 0.0° |
| O1 | C1 | N1 | C6 | 177.9° | 0.1° |
| O1 | C1 | N1 | H10 | 2.1° | 180.0° |
| C1 | O2 | C2 | C3 | 57.9° | 60.0° |
| C1 | O2 | C2 | C4 | 64.7° | 180.0° |
| C1 | O2 | C2 | C5 | 177.1° | 59.9° |
| O2 | C1 | N1 | C6 | 2.9° | 179.7° |
| O2 | C1 | N1 | H10 | 177.1° | 0.2° |
| O2 | C2 | C3 | C4 | 120.1° | 120.0° |
| O2 | C2 | C3 | C5 | 119.6° | 120.0° |
| O2 | C2 | C4 | C5 | 118.2° | 120.1° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.0° |
| O2 | C2 | C4 | H4 | 180.0° | 60.1° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.0° |
| O2 | C2 | C5 | H7 | 180.0° | 59.9° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.1° |
| C2 | O2 | C1 | N1 | 168.3° | 179.8° |
| C3 | C2 | C4 | C5 | 120.0° | 120.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 58.2° | 180.0° |
| C3 | C2 | C4 | H5 | 61.8° | 60.1° |
| C3 | C2 | C4 | H6 | 178.2° | 60.0° |
| C3 | C2 | C5 | H7 | 59.4° | 60.0° |
| C3 | C2 | C5 | H8 | 179.4° | 60.1° |
| C3 | C2 | C5 | H9 | 60.7° | 180.0° |
| C4 | C2 | C3 | H1 | 59.9° | 60.0° |
| C4 | C2 | C3 | H2 | 179.9° | 60.0° |
| C4 | C2 | C3 | H3 | 60.0° | 180.0° |
| C2 | C4 | H4 | H5 | 120.0° | 119.9° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | C2 | C5 | H7 | 62.7° | 180.0° |
| C4 | C2 | C5 | H8 | 57.4° | 59.9° |
| C4 | C2 | C5 | H9 | 177.3° | 60.0° |
| C5 | C2 | C3 | H1 | 60.4° | 180.0° |
| C5 | C2 | C3 | H2 | 59.7° | 60.0° |
| C5 | C2 | C3 | H3 | 179.7° | 59.9° |
| C5 | C2 | C4 | H4 | 61.8° | 60.0° |
| C5 | C2 | C4 | H5 | 178.2° | 59.9° |
| C5 | C2 | C4 | H6 | 58.3° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 119.9° |
| H1 | C3 | H2 | H3 | 120.0° | 119.9° |
| H4 | C4 | H5 | H6 | 120.0° | 120.1° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| C6 | N1 | H10 | C1 | 180.0° | 179.9° |
| N1 | C6 | C7 | C8 | 120.7° | 120.0° |
| N1 | C6 | C7 | H11 | 119.8° | 120.0° |
| N1 | C6 | C8 | H11 | 120.0° | 120.0° |
| N1 | C6 | C7 | O3 | 35.7° | 0.0° |
| N1 | C6 | C8 | H12 | 180.0° | 59.9° |
| N1 | C6 | C8 | H13 | 60.0° | 179.9° |
| N1 | C6 | C8 | H14 | 60.0° | 60.0° |
| N1 | C6 | C7 | N2 | 144.5° | 180.0° |
| H10 | N1 | C6 | C7 | 121.7° | 25.0° |
| H10 | N1 | C6 | C8 | 0.2° | 95.0° |
| H10 | N1 | C6 | H11 | 119.2° | 145.0° |
| C7 | C6 | C8 | H11 | 119.4° | 120.0° |
| C6 | C7 | O3 | N2 | 179.7° | 180.0° |
| C7 | C6 | C8 | H12 | 59.4° | 60.1° |
| C7 | C6 | C8 | H13 | 179.4° | 60.0° |
| C7 | C6 | C8 | H14 | 60.6° | 180.0° |
| C6 | C7 | N2 | C9 | 177.6° | 180.0° |
| C6 | C7 | N2 | H15 | 2.4° | 0.0° |
| C7 | C6 | N1 | C1 | 58.3° | 155.0° |
| C8 | C6 | C7 | O3 | 85.0° | 120.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.1° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C6 | N1 | C1 | 179.8° | 85.1° |
| C8 | C6 | C7 | N2 | 94.8° | 60.0° |
| H11 | C6 | C7 | O3 | 155.5° | 120.0° |
| H11 | C6 | C8 | H12 | 60.0° | 180.0° |
| H11 | C6 | C8 | H13 | 60.1° | 60.0° |
| H11 | C6 | C8 | H14 | 180.0° | 60.0° |
| H11 | C6 | N1 | C1 | 60.8° | 35.0° |
| H11 | C6 | C7 | N2 | 24.7° | 60.0° |
| O3 | C7 | N2 | C9 | 2.2° | 0.0° |
| O3 | C7 | N2 | H15 | 177.9° | 180.0° |
| H12 | C8 | H13 | H14 | 120.0° | 119.9° |
| C9 | N2 | H15 | C7 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 122.0° | 120.0° |
| N2 | C9 | C10 | H16 | 117.9° | 120.0° |
| N2 | C9 | C11 | H16 | 121.5° | 120.0° |
| N2 | C9 | C10 | O4 | 32.2° | 26.7° |
| N2 | C9 | C11 | H17 | 180.0° | 175.7° |
| N2 | C9 | C11 | H18 | 60.0° | 55.7° |
| N2 | C9 | C11 | H19 | 60.0° | 64.4° |
| N2 | C9 | C10 | N3 | 149.3° | 153.2° |
| H15 | N2 | C9 | C10 | 42.0° | 25.0° |
| H15 | N2 | C9 | C11 | 79.4° | 95.0° |
| H15 | N2 | C9 | H16 | 159.4° | 145.0° |
| C10 | C9 | C11 | H16 | 119.9° | 120.0° |
| C9 | C10 | O4 | N3 | 178.3° | 179.9° |
| C10 | C9 | C11 | H17 | 61.4° | 64.3° |
| C10 | C9 | C11 | H18 | 178.6° | 175.7° |
| C10 | C9 | C11 | H19 | 58.6° | 55.6° |
| C9 | C10 | N3 | C12 | 174.3° | 176.2° |
| C9 | C10 | N3 | C16 | 0.8° | 3.6° |
| C10 | C9 | N2 | C7 | 138.0° | 155.0° |
| C11 | C9 | C10 | O4 | 89.8° | 93.3° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H19 | 120.0° | 120.1° |
| C11 | C9 | N2 | C7 | 100.6° | 85.0° |
| C11 | C9 | C10 | N3 | 88.7° | 86.8° |
| H16 | C9 | C10 | O4 | 150.1° | 146.7° |
| H16 | C9 | C11 | H17 | 58.5° | 55.6° |
| H16 | C9 | C11 | H18 | 61.5° | 64.3° |
| H16 | C9 | C11 | H19 | 178.5° | 175.6° |
| H16 | C9 | N2 | C7 | 20.6° | 35.0° |
| H16 | C9 | C10 | N3 | 31.4° | 33.2° |
| O4 | C10 | N3 | C12 | 4.0° | 3.8° |
| O4 | C10 | N3 | C16 | 177.5° | 176.4° |
| H17 | C11 | H18 | H19 | 120.0° | 119.9° |
| C12 | N3 | C16 | C10 | 173.8° | 179.8° |
| N3 | C12 | C13 | C14 | 111.9° | 117.8° |
| N3 | C12 | C13 | H20 | 122.3° | 121.1° |
| N3 | C12 | C14 | H20 | 118.9° | 119.5° |
| N3 | C12 | C13 | O5 | 29.8° | 0.0° |
| N3 | C12 | C14 | C15 | 16.7° | 22.2° |
| N3 | C12 | C14 | H21 | 136.7° | 140.6° |
| N3 | C12 | C14 | H22 | 103.3° | 96.1° |
| C12 | N3 | C16 | C15 | 9.5° | 24.4° |
| C12 | N3 | C16 | H25 | 128.8° | 94.5° |
| C12 | N3 | C16 | H26 | 109.9° | 143.2° |
| N3 | C12 | C13 | N4 | 148.9° | 180.0° |
| C16 | N3 | C12 | C13 | 103.8° | 120.7° |
| C16 | N3 | C12 | C14 | 16.1° | 1.2° |
| C16 | N3 | C12 | H20 | 134.4° | 118.3° |
| N3 | C16 | C15 | C14 | 1.9° | 37.3° |
| N3 | C16 | C15 | H25 | 119.3° | 118.8° |
| N3 | C16 | C15 | H26 | 119.3° | 118.8° |
| N3 | C16 | C15 | H23 | 117.7° | 80.8° |
| N3 | C16 | C15 | H24 | 121.4° | 155.3° |
| N3 | C16 | H25 | H26 | 122.0° | 122.3° |
| C13 | C12 | C14 | H20 | 125.8° | 121.1° |
| C12 | C13 | O5 | N4 | 178.7° | 180.0° |
| C13 | C12 | C14 | C15 | 98.6° | 97.3° |
| C13 | C12 | C14 | H21 | 21.4° | 21.1° |
| C13 | C12 | C14 | H22 | 141.4° | 144.4° |
| C12 | C13 | N4 | C17 | 177.9° | 180.0° |
| C12 | C13 | N4 | H35 | 2.1° | 0.0° |
| C13 | C12 | N3 | C10 | 70.5° | 59.5° |
| C14 | C12 | C13 | O5 | 82.1° | 117.8° |
| C12 | C14 | C15 | H21 | 120.0° | 118.4° |
| C12 | C14 | C15 | H22 | 120.0° | 118.3° |
| C12 | C14 | H21 | H22 | 120.0° | 123.3° |
| C12 | C14 | C15 | C16 | 11.9° | 35.7° |
| C12 | C14 | C15 | H23 | 107.6° | 82.6° |
| C12 | C14 | C15 | H24 | 131.5° | 153.6° |
| C14 | C12 | C13 | N4 | 99.2° | 62.2° |
| C14 | C12 | N3 | C10 | 169.6° | 178.9° |
| H20 | C12 | C13 | O5 | 152.1° | 121.1° |
| H20 | C12 | C14 | C15 | 135.6° | 141.7° |
| H20 | C12 | C14 | H21 | 104.4° | 100.0° |
| H20 | C12 | C14 | H22 | 15.6° | 23.4° |
| H20 | C12 | C13 | N4 | 26.6° | 59.0° |
| H20 | C12 | N3 | C10 | 51.3° | 61.5° |
| O5 | C13 | N4 | C17 | 3.5° | 0.0° |
| O5 | C13 | N4 | H35 | 176.5° | 180.0° |
| C15 | C14 | H21 | H22 | 120.0° | 123.2° |
| C14 | C15 | C16 | H23 | 119.5° | 118.1° |
| C14 | C15 | C16 | H24 | 119.6° | 118.0° |
| C14 | C15 | H23 | H24 | 121.2° | 123.9° |
| C14 | C15 | C16 | H25 | 117.5° | 81.5° |
| C14 | C15 | C16 | H26 | 121.2° | 156.1° |
| H21 | C14 | C15 | C16 | 131.9° | 154.0° |
| H21 | C14 | C15 | H23 | 12.3° | 35.8° |
| H21 | C14 | C15 | H24 | 108.5° | 88.1° |
| H22 | C14 | C15 | C16 | 108.1° | 82.7° |
| H22 | C14 | C15 | H23 | 132.3° | 159.1° |
| H22 | C14 | C15 | H24 | 11.5° | 35.2° |
| C16 | C15 | H23 | H24 | 121.3° | 123.9° |
| C15 | C16 | H25 | H26 | 121.9° | 122.4° |
| C15 | C16 | N3 | C10 | 176.7° | 155.8° |
| H23 | C15 | C16 | H25 | 123.0° | 160.4° |
| H23 | C15 | C16 | H26 | 1.7° | 38.0° |
| H24 | C15 | C16 | H25 | 2.1° | 36.5° |
| H24 | C15 | C16 | H26 | 119.2° | 85.9° |
| H25 | C16 | N3 | C10 | 57.4° | 85.3° |
| H26 | C16 | N3 | C10 | 64.0° | 37.0° |
| C18 | C17 | N4 | P1 | 126.5° | 119.9° |
| C18 | C17 | N4 | H27 | 115.0° | 120.0° |
| C18 | C17 | P1 | H27 | 118.2° | 120.0° |
| C17 | C18 | C19 | C20 | 124.4° | 120.0° |
| C17 | C18 | C19 | H28 | 119.3° | 120.0° |
| C17 | C18 | C20 | H28 | 120.7° | 120.0° |
| C17 | C18 | C19 | H29 | 180.0° | 59.6° |
| C17 | C18 | C19 | H30 | 60.0° | 179.5° |
| C17 | C18 | C19 | H31 | 60.0° | 60.5° |
| C17 | C18 | C20 | H32 | 180.0° | 60.0° |
| C17 | C18 | C20 | H33 | 60.0° | 180.0° |
| C17 | C18 | C20 | H34 | 60.0° | 60.0° |
| C18 | C17 | N4 | H35 | 67.7° | 45.0° |
| C18 | C17 | P1 | O6 | 38.9° | 166.8° |
| C18 | C17 | P1 | O7 | 102.0° | 46.9° |
| C18 | C17 | N4 | C13 | 112.3° | 135.0° |
| C18 | C17 | P1 | O9 | 162.8° | 73.2° |
| N4 | C17 | P1 | H27 | 119.2° | 120.1° |
| N4 | C17 | C18 | C19 | 62.2° | 176.4° |
| N4 | C17 | C18 | C20 | 57.5° | 63.6° |
| N4 | C17 | C18 | H28 | 178.4° | 56.3° |
| C17 | N4 | H35 | C13 | 180.0° | 180.0° |
| N4 | C17 | P1 | O6 | 161.5° | 46.9° |
| N4 | C17 | P1 | O7 | 135.3° | 73.1° |
| N4 | C17 | P1 | O9 | 74.6° | 166.9° |
| P1 | C17 | C18 | C19 | 64.2° | 56.4° |
| P1 | C17 | C18 | C20 | 176.1° | 176.4° |
| P1 | C17 | C18 | H28 | 55.2° | 63.6° |
| P1 | C17 | N4 | H35 | 58.8° | 74.9° |
| C17 | P1 | O6 | O7 | 134.9° | 120.0° |
| C17 | P1 | O6 | O9 | 121.7° | 120.0° |
| C17 | P1 | O7 | O9 | 79.7° | 120.1° |
| C17 | P1 | O7 | H36 | 90.0° | 60.1° |
| C17 | P1 | O9 | C22 | 133.7° | 175.0° |
| P1 | C17 | N4 | C13 | 121.2° | 105.0° |
| H27 | C17 | C18 | C19 | 177.8° | 63.6° |
| H27 | C17 | C18 | C20 | 58.2° | 56.4° |
| H27 | C17 | C18 | H28 | 62.7° | 176.4° |
| H27 | C17 | N4 | H35 | 177.3° | 165.0° |
| H27 | C17 | P1 | O6 | 79.3° | 73.2° |
| H27 | C17 | P1 | O7 | 16.2° | 166.8° |
| H27 | C17 | N4 | C13 | 2.7° | 15.0° |
| H27 | C17 | P1 | O9 | 44.6° | 46.8° |
| C19 | C18 | C20 | H28 | 116.2° | 120.0° |
| C18 | C19 | H29 | H30 | 120.0° | 119.9° |
| C18 | C19 | H29 | H31 | 120.0° | 120.1° |
| C18 | C19 | H30 | H31 | 120.0° | 120.1° |
| C19 | C18 | C20 | H32 | 56.9° | 180.0° |
| C19 | C18 | C20 | H33 | 176.9° | 60.0° |
| C19 | C18 | C20 | H34 | 63.1° | 60.0° |
| C20 | C18 | C19 | H29 | 55.6° | 60.4° |
| C20 | C18 | C19 | H30 | 64.4° | 59.5° |
| C20 | C18 | C19 | H31 | 175.6° | 179.5° |
| C18 | C20 | H32 | H33 | 120.0° | 120.1° |
| C18 | C20 | H32 | H34 | 120.0° | 120.0° |
| C18 | C20 | H33 | H34 | 120.0° | 120.1° |
| H28 | C18 | C19 | H29 | 60.6° | 179.6° |
| H28 | C18 | C19 | H30 | 179.3° | 60.5° |
| H28 | C18 | C19 | H31 | 59.3° | 59.5° |
| H28 | C18 | C20 | H32 | 59.2° | 60.0° |
| H28 | C18 | C20 | H33 | 60.7° | 60.0° |
| H28 | C18 | C20 | H34 | 179.3° | 180.0° |
| H29 | C19 | H30 | H31 | 119.9° | 120.0° |
| H32 | C20 | H33 | H34 | 120.0° | 119.9° |
| O6 | P1 | O7 | O9 | 165.4° | 120.0° |
| O6 | P1 | O7 | H36 | 90.0° | 180.0° |
| O6 | P1 | O9 | C22 | 9.3° | 55.0° |
| O7 | P1 | O9 | C22 | 3.6° | 65.0° |
| H36 | O7 | P1 | O9 | 90.0° | 60.0° |
| C22 | C21 | O8 | N5 | 177.9° | 179.9° |
| C21 | C22 | C23 | O9 | 120.9° | 120.0° |
| C21 | C22 | C23 | H37 | 118.8° | 120.0° |
| C21 | C22 | O9 | H37 | 115.9° | 120.1° |
| C21 | C22 | C23 | H38 | 180.0° | 180.0° |
| C21 | C22 | C23 | H39 | 60.0° | 60.0° |
| C21 | C22 | C23 | H40 | 60.0° | 60.0° |
| C22 | C21 | N5 | C24 | 179.6° | 180.0° |
| C22 | C21 | N5 | H41 | 0.4° | 0.1° |
| C21 | C22 | O9 | P1 | 71.7° | 120.0° |
| O8 | C21 | C22 | C23 | 109.6° | 115.0° |
| O8 | C21 | C22 | O9 | 15.4° | 4.9° |
| O8 | C21 | C22 | H37 | 131.6° | 125.0° |
| O8 | C21 | N5 | C24 | 2.3° | 0.1° |
| O8 | C21 | N5 | H41 | 177.7° | 180.0° |
| C23 | C22 | O9 | H37 | 120.0° | 120.0° |
| C22 | C23 | H38 | H39 | 120.0° | 120.0° |
| C22 | C23 | H38 | H40 | 120.0° | 120.0° |
| C22 | C23 | H39 | H40 | 120.0° | 120.0° |
| C23 | C22 | O9 | P1 | 164.3° | 120.0° |
| C23 | C22 | C21 | N5 | 72.3° | 65.1° |
| O9 | C22 | C23 | H38 | 59.1° | 60.0° |
| O9 | C22 | C23 | H39 | 60.9° | 60.0° |
| O9 | C22 | C23 | H40 | 179.1° | 180.0° |
| O9 | C22 | C21 | N5 | 162.8° | 175.0° |
| H37 | C22 | C23 | H38 | 61.2° | 60.0° |
| H37 | C22 | C23 | H39 | 178.8° | 180.0° |
| H37 | C22 | C23 | H40 | 58.8° | 60.0° |
| H37 | C22 | O9 | P1 | 44.3° | 0.0° |
| H37 | C22 | C21 | N5 | 46.5° | 54.9° |
| H38 | C23 | H39 | H40 | 120.0° | 119.9° |
| C24 | N5 | H41 | C21 | 180.0° | 179.9° |
| N5 | C24 | C25 | C26 | 126.1° | 120.0° |
| N5 | C24 | C25 | H42 | 116.0° | 120.0° |
| N5 | C24 | C26 | H42 | 123.1° | 120.0° |
| N5 | C24 | C25 | O10 | 176.0° | 0.0° |
| N5 | C24 | C25 | O11 | 5.4° | 180.0° |
| N5 | C24 | C26 | H43 | 180.0° | 60.0° |
| N5 | C24 | C26 | H44 | 60.0° | 60.0° |
| N5 | C24 | C26 | H45 | 60.0° | 180.0° |
| H41 | N5 | C24 | C25 | 46.3° | 24.9° |
| H41 | N5 | C24 | C26 | 76.0° | 95.1° |
| H41 | N5 | C24 | H42 | 161.5° | 144.9° |
| C25 | C24 | C26 | H42 | 117.9° | 119.9° |
| C24 | C25 | O10 | O11 | 178.6° | 180.0° |
| C25 | C24 | C26 | H43 | 60.9° | 180.0° |
| C25 | C24 | C26 | H44 | 179.1° | 60.0° |
| C25 | C24 | C26 | H45 | 59.1° | 59.9° |
| C24 | C25 | O11 | H46 | 178.6° | 179.9° |
| C25 | C24 | N5 | C21 | 133.7° | 155.0° |
| C26 | C24 | C25 | O10 | 50.0° | 120.0° |
| C26 | C24 | C25 | O11 | 131.4° | 60.0° |
| C24 | C26 | H43 | H44 | 120.0° | 120.0° |
| C24 | C26 | H43 | H45 | 120.0° | 120.1° |
| C24 | C26 | H44 | H45 | 120.0° | 120.0° |
| C26 | C24 | N5 | C21 | 104.0° | 85.0° |
| H42 | C24 | C25 | O10 | 68.0° | 120.0° |
| H42 | C24 | C25 | O11 | 110.6° | 60.0° |
| H42 | C24 | C26 | H43 | 57.0° | 60.0° |
| H42 | C24 | C26 | H44 | 63.1° | 179.9° |
| H42 | C24 | C26 | H45 | 177.0° | 60.0° |
| H42 | C24 | N5 | C21 | 18.5° | 35.0° |
| O10 | C25 | O11 | H46 | 0.0° | 0.1° |
| H43 | C26 | H44 | H45 | 119.9° | 120.0° |
