PRD_001241
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.38Å | |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| 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 | 1.46Å | 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 | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | C12 | sing | 1.47Å | 1.49Å | |
| N2 | C16 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.54Å | 1.54Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.55Å | 1.49Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.23Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| N4 | C20 | sing | 1.47Å | 1.47Å | |
| N4 | H41 | sing | 0.97Å | 1.00Å | |
| C23 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | O6 | sing | 1.43Å | 1.42Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| H37 | C22 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| H35 | O6 | sing | 0.97Å | 0.95Å | |
| S1 | C23 | sing | 1.81Å | 1.81Å | |
| S1 | H42 | sing | 1.35Å | 1.30Å | |
| H39 | C23 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | N2 | sing | 1.35Å | 1.31Å | |
| C13 | N3 | sing | 1.35Å | 1.33Å | |
| C18 | N4 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.9° | 120.0° |
| O1 | C1 | N1 | 121.6° | 120.0° |
| C1 | O2 | C2 | 122.9° | 117.0° |
| O2 | C1 | N1 | 115.5° | 120.0° |
| O2 | C2 | C3 | 105.1° | 109.4° |
| O2 | C2 | C4 | 112.2° | 109.4° |
| O2 | C2 | C5 | 112.2° | 109.5° |
| C3 | C2 | C4 | 108.2° | 109.4° |
| C3 | C2 | C5 | 107.8° | 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 | 110.9° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.4° |
| C2 | C4 | H5 | 109.5° | 109.4° |
| C2 | C4 | H6 | 109.5° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.5° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.4° | 109.4° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H6 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| C6 | N1 | H10 | 119.4° | 120.0° |
| N1 | C6 | C7 | 110.9° | 109.5° |
| N1 | C6 | C8 | 108.9° | 109.4° |
| N1 | C6 | H11 | 109.6° | 109.5° |
| C6 | N1 | C1 | 121.1° | 120.1° |
| H10 | N1 | C1 | 119.5° | 120.0° |
| C7 | C6 | C8 | 110.3° | 109.5° |
| C7 | C6 | H11 | 108.5° | 109.5° |
| C6 | C7 | O3 | 121.6° | 120.0° |
| C6 | C7 | N2 | 116.1° | 120.0° |
| C8 | C6 | H11 | 108.7° | 109.4° |
| C6 | C8 | C9 | 110.1° | 109.5° |
| C6 | C8 | H12 | 109.3° | 109.4° |
| C6 | C8 | H13 | 109.3° | 109.4° |
| O3 | C7 | N2 | 122.3° | 120.0° |
| C9 | C8 | H12 | 109.3° | 109.5° |
| C9 | C8 | H13 | 109.3° | 109.4° |
| C8 | C9 | C10 | 109.9° | 109.4° |
| C8 | C9 | C11 | 109.9° | 109.5° |
| C8 | C9 | H14 | 109.1° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| C10 | C9 | C11 | 109.4° | 109.5° |
| C10 | C9 | H14 | 109.2° | 109.4° |
| C9 | C10 | H15 | 109.5° | 109.4° |
| C9 | C10 | H16 | 109.4° | 109.5° |
| C9 | C10 | H17 | 109.4° | 109.4° |
| C11 | C9 | H14 | 109.2° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.5° |
| C9 | C11 | H20 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H20 | 109.4° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| C12 | N2 | C16 | 111.6° | 108.7° |
| N2 | C12 | C13 | 113.0° | 109.9° |
| N2 | C12 | C14 | 104.8° | 107.3° |
| N2 | C12 | H21 | 109.9° | 109.9° |
| C12 | N2 | C7 | 123.8° | 125.7° |
| N2 | C16 | C15 | 104.4° | 104.7° |
| N2 | C16 | H26 | 110.7° | 110.4° |
| N2 | C16 | H27 | 110.7° | 110.4° |
| C16 | N2 | C7 | 124.5° | 125.6° |
| C13 | C12 | C14 | 110.4° | 109.9° |
| C13 | C12 | H21 | 109.3° | 109.9° |
| C12 | C13 | O4 | 121.2° | 120.0° |
| C12 | C13 | N3 | 115.1° | 120.0° |
| C14 | C12 | H21 | 109.3° | 110.0° |
| C12 | C14 | C15 | 107.2° | 103.0° |
| C12 | C14 | H22 | 110.0° | 110.7° |
| C12 | C14 | H23 | 110.0° | 110.7° |
| O4 | C13 | N3 | 123.7° | 120.0° |
| C15 | C14 | H22 | 110.0° | 110.7° |
| C15 | C14 | H23 | 110.0° | 110.7° |
| C14 | C15 | C16 | 108.0° | 101.5° |
| C14 | C15 | H24 | 109.9° | 111.0° |
| C14 | C15 | H25 | 109.9° | 111.0° |
| H22 | C14 | H23 | 109.5° | 110.8° |
| C16 | C15 | H24 | 109.8° | 111.2° |
| C16 | C15 | H25 | 109.8° | 111.0° |
| C15 | C16 | H26 | 110.7° | 110.4° |
| C15 | C16 | H27 | 110.7° | 110.3° |
| H24 | C15 | H25 | 109.4° | 110.9° |
| H26 | C16 | H27 | 109.5° | 110.4° |
| C17 | N3 | H28 | 118.6° | 120.0° |
| N3 | C17 | C18 | 113.1° | 109.5° |
| N3 | C17 | C19 | 108.7° | 109.5° |
| N3 | C17 | H29 | 109.4° | 109.4° |
| C17 | N3 | C13 | 122.8° | 120.0° |
| H28 | N3 | C13 | 118.6° | 120.1° |
| C18 | C17 | C19 | 108.3° | 109.5° |
| C18 | C17 | H29 | 108.5° | 109.4° |
| C17 | C18 | O5 | 121.7° | 120.0° |
| C17 | C18 | N4 | 114.6° | 120.0° |
| C19 | C17 | H29 | 108.6° | 109.5° |
| C17 | C19 | H30 | 109.5° | 109.5° |
| C17 | C19 | H31 | 109.5° | 109.5° |
| C17 | C19 | H32 | 109.5° | 109.5° |
| O5 | C18 | N4 | 123.7° | 120.0° |
| H30 | C19 | H31 | 109.4° | 109.5° |
| H30 | C19 | H32 | 109.5° | 109.5° |
| H31 | C19 | H32 | 109.5° | 109.4° |
| C20 | N4 | H41 | 118.6° | 120.0° |
| N4 | C20 | C23 | 109.4° | 109.4° |
| N4 | C20 | C21 | 112.1° | 109.4° |
| N4 | C20 | H33 | 109.4° | 109.5° |
| C20 | N4 | C18 | 122.8° | 120.0° |
| H41 | N4 | C18 | 118.6° | 120.0° |
| C23 | C20 | C21 | 108.6° | 109.5° |
| C23 | C20 | H33 | 108.8° | 109.5° |
| C20 | C23 | S1 | 114.3° | 109.5° |
| C20 | C23 | H39 | 108.3° | 109.4° |
| C20 | C23 | H40 | 108.3° | 109.5° |
| C21 | C20 | H33 | 108.5° | 109.5° |
| C20 | C21 | C22 | 110.1° | 109.5° |
| C20 | C21 | O6 | 109.9° | 109.5° |
| C20 | C21 | H34 | 108.5° | 109.4° |
| C22 | C21 | O6 | 109.8° | 109.5° |
| C22 | C21 | H34 | 108.5° | 109.5° |
| C21 | C22 | H37 | 109.5° | 109.5° |
| C21 | C22 | H38 | 109.5° | 109.5° |
| C21 | C22 | H36 | 109.5° | 109.5° |
| O6 | C21 | H34 | 110.0° | 109.4° |
| C21 | O6 | H35 | 109.5° | 114.0° |
| H37 | C22 | H38 | 109.5° | 109.5° |
| H37 | C22 | H36 | 109.5° | 109.5° |
| H38 | C22 | H36 | 109.4° | 109.5° |
| C23 | S1 | H42 | 102.0° | 103.0° |
| S1 | C23 | H39 | 108.3° | 109.4° |
| S1 | C23 | H40 | 108.2° | 109.5° |
| H39 | C23 | H40 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 180.0° | 179.8° |
| O1 | C1 | O2 | C2 | 101.3° | 0.0° |
| O1 | C1 | N1 | C6 | 1.2° | 5.1° |
| O1 | C1 | N1 | H10 | 178.8° | 175.0° |
| C1 | O2 | C2 | C3 | 73.0° | 60.1° |
| C1 | O2 | C2 | C4 | 169.6° | 180.0° |
| C1 | O2 | C2 | C5 | 43.9° | 60.0° |
| O2 | C1 | N1 | C6 | 178.8° | 174.7° |
| O2 | C1 | N1 | H10 | 1.2° | 5.3° |
| O2 | C2 | C3 | C4 | 120.1° | 119.9° |
| O2 | C2 | C3 | C5 | 119.9° | 120.1° |
| O2 | C2 | C4 | C5 | 126.4° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.1° |
| 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° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.0° |
| C2 | O2 | C1 | N1 | 78.7° | 179.8° |
| C3 | C2 | C4 | C5 | 118.1° | 120.0° |
| C2 | C3 | H1 | H2 | 120.1° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 64.5° | 180.0° |
| C3 | C2 | C4 | H5 | 55.5° | 60.1° |
| C3 | C2 | C4 | H6 | 175.5° | 60.0° |
| C3 | C2 | C5 | H7 | 64.7° | 60.0° |
| C3 | C2 | C5 | H8 | 175.3° | 60.0° |
| C3 | C2 | C5 | H9 | 55.3° | 180.0° |
| C4 | C2 | C3 | H1 | 59.9° | 60.0° |
| C4 | C2 | C3 | H2 | 179.9° | 60.1° |
| C4 | C2 | C3 | H3 | 60.1° | 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 | 53.6° | 180.0° |
| C4 | C2 | C5 | H8 | 66.4° | 60.0° |
| C4 | C2 | C5 | H9 | 173.6° | 60.0° |
| C5 | C2 | C3 | H1 | 60.1° | 180.0° |
| C5 | C2 | C3 | H2 | 59.9° | 59.9° |
| C5 | C2 | C3 | H3 | 179.9° | 60.0° |
| C5 | C2 | C4 | H4 | 53.6° | 59.9° |
| C5 | C2 | C4 | H5 | 173.6° | 60.0° |
| C5 | C2 | C4 | H6 | 66.4° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 120.1° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| C6 | N1 | H10 | C1 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 120.7° | 120.0° |
| N1 | C6 | C7 | H11 | 120.4° | 120.1° |
| N1 | C6 | C8 | H11 | 119.3° | 120.0° |
| N1 | C6 | C7 | O3 | 102.3° | 16.5° |
| N1 | C6 | C8 | C9 | 145.4° | 53.0° |
| N1 | C6 | C8 | H12 | 25.3° | 173.1° |
| N1 | C6 | C8 | H13 | 94.5° | 66.9° |
| N1 | C6 | C7 | N2 | 77.6° | 163.5° |
| H10 | N1 | C6 | C7 | 123.7° | 25.5° |
| H10 | N1 | C6 | C8 | 114.8° | 94.5° |
| H10 | N1 | C6 | H11 | 3.9° | 145.6° |
| C7 | C6 | C8 | H11 | 118.8° | 120.0° |
| C6 | C7 | O3 | N2 | 179.9° | 180.0° |
| C7 | C6 | C8 | C9 | 92.7° | 67.0° |
| C7 | C6 | C8 | H12 | 147.2° | 53.0° |
| C7 | C6 | C8 | H13 | 27.4° | 173.1° |
| C6 | C7 | N2 | C12 | 180.0° | 173.3° |
| C6 | C7 | N2 | C16 | 0.1° | 6.4° |
| C7 | C6 | N1 | C1 | 56.3° | 154.4° |
| C8 | C6 | C7 | O3 | 18.4° | 103.5° |
| C6 | C8 | C9 | H12 | 120.1° | 120.0° |
| C6 | C8 | C9 | H13 | 120.1° | 119.9° |
| C6 | C8 | H12 | H13 | 119.7° | 120.0° |
| C6 | C8 | C9 | C10 | 54.1° | 77.1° |
| C6 | C8 | C9 | C11 | 66.4° | 162.9° |
| C6 | C8 | C9 | H14 | 173.9° | 42.9° |
| C8 | C6 | N1 | C1 | 65.2° | 85.6° |
| C8 | C6 | C7 | N2 | 161.7° | 76.5° |
| H11 | C6 | C7 | O3 | 137.3° | 136.6° |
| H11 | C6 | C8 | C9 | 26.1° | 173.0° |
| H11 | C6 | C8 | H12 | 94.0° | 67.0° |
| H11 | C6 | C8 | H13 | 146.2° | 53.0° |
| H11 | C6 | N1 | C1 | 176.1° | 34.3° |
| H11 | C6 | C7 | N2 | 42.8° | 43.4° |
| O3 | C7 | N2 | C12 | 0.1° | 6.6° |
| O3 | C7 | N2 | C16 | 179.7° | 173.6° |
| C9 | C8 | H12 | H13 | 119.7° | 120.0° |
| C8 | C9 | C10 | C11 | 120.8° | 120.0° |
| C8 | C9 | C10 | H14 | 119.7° | 120.0° |
| C8 | C9 | C11 | H14 | 119.7° | 120.0° |
| C8 | C9 | C10 | H15 | 180.0° | 161.6° |
| C8 | C9 | C10 | H16 | 60.0° | 78.4° |
| C8 | C9 | C10 | H17 | 60.0° | 41.7° |
| C8 | C9 | C11 | H18 | 180.0° | 60.0° |
| C8 | C9 | C11 | H19 | 60.0° | 180.0° |
| C8 | C9 | C11 | H20 | 60.0° | 60.0° |
| H12 | C8 | C9 | C10 | 174.2° | 42.9° |
| H12 | C8 | C9 | C11 | 53.8° | 77.1° |
| H12 | C8 | C9 | H14 | 66.0° | 162.9° |
| H13 | C8 | C9 | C10 | 66.0° | 163.0° |
| H13 | C8 | C9 | C11 | 173.5° | 43.0° |
| H13 | C8 | C9 | H14 | 53.8° | 77.0° |
| C10 | C9 | C11 | H14 | 119.5° | 120.0° |
| C9 | C10 | H15 | H16 | 120.0° | 120.0° |
| C9 | C10 | H15 | H17 | 120.0° | 119.9° |
| C9 | C10 | H16 | H17 | 120.0° | 120.0° |
| C10 | C9 | C11 | H18 | 59.2° | 180.0° |
| C10 | C9 | C11 | H19 | 60.8° | 60.0° |
| C10 | C9 | C11 | H20 | 179.2° | 60.0° |
| C11 | C9 | C10 | H15 | 59.3° | 41.6° |
| C11 | C9 | C10 | H16 | 179.2° | 161.6° |
| C11 | C9 | C10 | H17 | 60.8° | 78.3° |
| C9 | C11 | H18 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H20 | 120.0° | 120.0° |
| C9 | C11 | H19 | H20 | 120.0° | 120.0° |
| H14 | C9 | C10 | H15 | 60.3° | 78.4° |
| H14 | C9 | C10 | H16 | 59.7° | 41.6° |
| H14 | C9 | C10 | H17 | 179.7° | 161.7° |
| H14 | C9 | C11 | H18 | 60.3° | 60.0° |
| H14 | C9 | C11 | H19 | 179.7° | 60.0° |
| H14 | C9 | C11 | H20 | 59.7° | NaN° |
| H15 | C10 | H16 | H17 | 120.0° | 120.0° |
| H18 | C11 | H19 | H20 | 120.0° | 120.0° |
| C12 | N2 | C16 | C7 | 179.9° | 179.8° |
| N2 | C12 | C13 | C14 | 117.0° | 117.8° |
| N2 | C12 | C13 | H21 | 122.8° | 121.0° |
| N2 | C12 | C14 | H21 | 117.8° | 119.5° |
| N2 | C12 | C13 | O4 | 9.9° | 27.2° |
| N2 | C12 | C14 | C15 | 0.6° | 22.2° |
| N2 | C12 | C14 | H22 | 119.0° | 140.5° |
| N2 | C12 | C14 | H23 | 120.3° | 96.2° |
| C12 | N2 | C16 | C15 | 19.8° | 24.4° |
| C12 | N2 | C16 | H26 | 138.9° | 94.4° |
| C12 | N2 | C16 | H27 | 99.4° | 143.2° |
| N2 | C12 | C13 | N3 | 171.0° | 152.8° |
| C16 | N2 | C12 | C13 | 107.9° | 120.7° |
| C16 | N2 | C12 | C14 | 12.3° | 1.3° |
| C16 | N2 | C12 | H21 | 129.6° | 118.3° |
| N2 | C16 | C15 | C14 | 19.5° | 37.3° |
| N2 | C16 | C15 | H26 | 119.2° | 118.8° |
| N2 | C16 | C15 | H27 | 119.2° | 118.8° |
| N2 | C16 | C15 | H24 | 139.3° | 80.8° |
| N2 | C16 | C15 | H25 | 100.2° | 155.2° |
| N2 | C16 | H26 | H27 | 122.4° | 122.4° |
| C13 | C12 | C14 | H21 | 120.3° | 121.1° |
| C12 | C13 | O4 | N3 | 179.0° | 180.0° |
| C13 | C12 | C14 | C15 | 122.6° | 97.2° |
| C13 | C12 | C14 | H22 | 3.0° | 21.1° |
| C13 | C12 | C14 | H23 | 117.8° | 144.4° |
| C12 | C13 | N3 | C17 | 179.0° | 180.0° |
| C12 | C13 | N3 | H28 | 1.0° | 0.0° |
| C13 | C12 | N2 | C7 | 72.2° | 59.6° |
| C14 | C12 | C13 | O4 | 126.8° | 90.6° |
| C12 | C14 | C15 | H22 | 119.6° | 118.4° |
| C12 | C14 | C15 | H23 | 119.6° | 118.4° |
| C12 | C14 | H22 | H23 | 121.0° | 123.3° |
| C12 | C14 | C15 | C16 | 12.5° | 35.7° |
| C12 | C14 | C15 | H24 | 132.2° | 82.6° |
| C12 | C14 | C15 | H25 | 107.3° | 153.6° |
| C14 | C12 | N2 | C7 | 167.6° | 179.0° |
| C14 | C12 | C13 | N3 | 54.1° | 89.4° |
| H21 | C12 | C13 | O4 | 112.9° | 148.3° |
| H21 | C12 | C14 | C15 | 117.1° | 141.7° |
| H21 | C12 | C14 | H22 | 123.2° | 100.0° |
| H21 | C12 | C14 | H23 | 2.5° | 23.4° |
| H21 | C12 | N2 | C7 | 50.3° | 61.4° |
| H21 | C12 | C13 | N3 | 66.2° | 31.7° |
| O4 | C13 | N3 | C17 | 0.1° | 0.0° |
| O4 | C13 | N3 | H28 | 179.9° | 180.0° |
| C15 | C14 | H22 | H23 | 121.1° | 123.2° |
| C14 | C15 | C16 | H24 | 119.8° | 118.1° |
| C14 | C15 | C16 | H25 | 119.8° | 118.0° |
| C14 | C15 | H24 | H25 | 120.7° | 123.9° |
| C14 | C15 | C16 | H26 | 138.7° | 81.5° |
| C14 | C15 | C16 | H27 | 99.7° | 156.1° |
| H22 | C14 | C15 | C16 | 107.2° | 154.0° |
| H22 | C14 | C15 | H24 | 12.6° | 35.8° |
| H22 | C14 | C15 | H25 | 133.1° | 88.1° |
| H23 | C14 | C15 | C16 | 132.1° | 82.7° |
| H23 | C14 | C15 | H24 | 108.1° | 159.0° |
| H23 | C14 | C15 | H25 | 12.3° | 35.2° |
| C16 | C15 | H24 | H25 | 120.7° | 124.0° |
| C15 | C16 | H26 | H27 | 122.3° | 122.3° |
| C15 | C16 | N2 | C7 | 160.1° | 155.8° |
| H24 | C15 | C16 | H26 | 101.5° | 160.4° |
| H24 | C15 | C16 | H27 | 20.1° | 38.0° |
| H25 | C15 | C16 | H26 | 18.9° | 36.4° |
| H25 | C15 | C16 | H27 | 140.6° | 86.0° |
| H26 | C16 | N2 | C7 | 41.0° | 85.3° |
| H27 | C16 | N2 | C7 | 80.7° | 37.0° |
| C17 | N3 | H28 | C13 | 180.0° | 180.0° |
| N3 | C17 | C18 | C19 | 120.6° | 120.0° |
| N3 | C17 | C18 | H29 | 121.6° | 119.9° |
| N3 | C17 | C19 | H29 | 119.0° | 120.0° |
| N3 | C17 | C18 | O5 | 1.7° | 0.0° |
| N3 | C17 | C19 | H30 | 180.0° | 180.0° |
| N3 | C17 | C19 | H31 | 60.0° | 60.0° |
| N3 | C17 | C19 | H32 | 60.0° | 60.0° |
| N3 | C17 | C18 | N4 | 178.3° | 180.0° |
| H28 | N3 | C17 | C18 | 141.0° | 25.0° |
| H28 | N3 | C17 | C19 | 20.6° | 95.0° |
| H28 | N3 | C17 | H29 | 97.9° | 145.0° |
| C18 | C17 | C19 | H29 | 117.7° | 120.0° |
| C17 | C18 | O5 | N4 | 180.0° | 179.9° |
| C18 | C17 | C19 | H30 | 56.7° | 60.0° |
| C18 | C17 | C19 | H31 | 176.7° | 180.0° |
| C18 | C17 | C19 | H32 | 63.3° | 60.0° |
| C17 | C18 | N4 | C20 | 179.9° | 180.0° |
| C17 | C18 | N4 | H41 | 0.2° | 0.0° |
| C18 | C17 | N3 | C13 | 39.0° | 155.0° |
| C19 | C17 | C18 | O5 | 118.9° | 120.1° |
| C17 | C19 | H30 | H31 | 120.0° | 120.0° |
| C17 | C19 | H30 | H32 | 120.0° | 120.0° |
| C17 | C19 | H31 | H32 | 120.0° | 120.0° |
| C19 | C17 | N3 | C13 | 159.4° | 85.0° |
| C19 | C17 | C18 | N4 | 61.1° | 60.0° |
| H29 | C17 | C18 | O5 | 123.3° | 119.9° |
| H29 | C17 | C19 | H30 | 61.0° | 60.0° |
| H29 | C17 | C19 | H31 | 59.0° | 60.0° |
| H29 | C17 | C19 | H32 | 179.0° | 180.0° |
| H29 | C17 | N3 | C13 | 82.1° | 35.1° |
| H29 | C17 | C18 | N4 | 56.7° | 60.0° |
| O5 | C18 | N4 | C20 | 0.1° | 0.1° |
| O5 | C18 | N4 | H41 | 179.8° | 179.9° |
| H30 | C19 | H31 | H32 | 120.0° | 120.0° |
| C20 | N4 | H41 | C18 | 180.0° | 180.0° |
| N4 | C20 | C23 | C21 | 122.6° | 120.0° |
| N4 | C20 | C23 | H33 | 119.4° | 120.0° |
| N4 | C20 | C21 | H33 | 121.0° | 120.0° |
| N4 | C20 | C21 | C22 | 47.3° | 55.0° |
| N4 | C20 | C21 | O6 | 73.8° | 65.0° |
| N4 | C20 | C21 | H34 | 165.9° | 175.1° |
| N4 | C20 | C23 | S1 | 170.2° | 65.0° |
| N4 | C20 | C23 | H39 | 69.1° | 175.0° |
| N4 | C20 | C23 | H40 | 49.5° | 55.0° |
| H41 | N4 | C20 | C23 | 111.3° | 95.0° |
| H41 | N4 | C20 | C21 | 128.2° | 25.0° |
| H41 | N4 | C20 | H33 | 7.7° | 145.0° |
| C23 | C20 | C21 | H33 | 118.1° | 120.0° |
| C23 | C20 | C21 | C22 | 168.2° | 174.9° |
| C23 | C20 | C21 | O6 | 47.1° | 54.9° |
| C23 | C20 | C21 | H34 | 73.1° | 65.0° |
| C20 | C23 | S1 | H39 | 120.7° | 120.0° |
| C20 | C23 | S1 | H40 | 120.7° | 120.1° |
| C20 | C23 | S1 | H42 | 180.0° | 180.0° |
| C20 | C23 | H39 | H40 | 117.8° | 120.1° |
| C23 | C20 | N4 | C18 | 68.7° | 85.0° |
| C20 | C21 | C22 | O6 | 121.2° | 120.0° |
| C20 | C21 | C22 | H34 | 118.6° | 120.0° |
| C20 | C21 | O6 | H34 | 119.3° | 119.9° |
| C20 | C21 | C22 | H37 | 180.0° | 60.0° |
| C20 | C21 | C22 | H38 | 60.0° | 60.0° |
| C20 | C21 | C22 | H36 | 60.0° | 180.0° |
| C20 | C21 | O6 | H35 | 43.6° | 60.0° |
| C21 | C20 | C23 | S1 | 67.2° | 175.0° |
| C21 | C20 | C23 | H39 | 53.5° | 55.0° |
| C21 | C20 | C23 | H40 | 172.1° | 64.9° |
| C21 | C20 | N4 | C18 | 51.8° | 155.0° |
| H33 | C20 | C21 | C22 | 73.7° | 65.0° |
| H33 | C20 | C21 | O6 | 165.2° | 175.0° |
| H33 | C20 | C21 | H34 | 45.0° | 55.1° |
| H33 | C20 | C23 | S1 | 50.7° | 55.0° |
| H33 | C20 | C23 | H39 | 171.5° | 65.0° |
| H33 | C20 | C23 | H40 | 69.9° | 175.0° |
| H33 | C20 | N4 | C18 | 172.3° | 35.0° |
| C22 | C21 | O6 | H34 | 119.4° | 120.1° |
| C21 | C22 | H37 | H38 | 120.0° | 120.0° |
| C21 | C22 | H37 | H36 | 120.0° | 120.0° |
| C21 | C22 | H38 | H36 | 120.0° | 120.0° |
| C22 | C21 | O6 | H35 | 77.7° | 59.9° |
| O6 | C21 | C22 | H37 | 58.8° | 180.0° |
| O6 | C21 | C22 | H38 | 178.9° | 60.0° |
| O6 | C21 | C22 | H36 | 61.2° | 60.0° |
| H34 | C21 | C22 | H37 | 61.4° | 60.0° |
| H34 | C21 | C22 | H38 | 58.6° | 180.0° |
| H34 | C21 | C22 | H36 | 178.6° | 60.0° |
| H34 | C21 | O6 | H35 | 162.9° | 180.0° |
| H37 | C22 | H38 | H36 | 120.0° | 120.0° |
| S1 | C23 | H39 | H40 | 117.8° | 119.9° |
| H42 | S1 | C23 | H39 | 59.3° | 60.0° |
| H42 | S1 | C23 | H40 | 59.3° | 59.9° |
