PRD_001080
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | S1 | sing | 1.81Å | 1.77Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| S1 | H5 | sing | 1.35Å | 1.30Å | |
| N1 | C4 | sing | 1.47Å | 1.43Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C6 | sing | 1.53Å | 1.50Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.21Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | C7 | sing | 1.47Å | 1.45Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | O3 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | N4 | sing | 1.47Å | 1.45Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N4 | C12 | sing | 1.37Å | 1.46Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | N5 | sing | 1.33Å | 1.33Å | |
| C12 | N6 | doub | 1.33Å | 1.30Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| N7 | C13 | sing | 1.47Å | 1.46Å | |
| N7 | H25 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.21Å | 1.21Å | |
| N8 | C15 | sing | 1.47Å | 1.46Å | |
| N8 | H28 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.47Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.49Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| N9 | H40 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.35Å | 1.44Å | |
| C5 | N3 | sing | 1.35Å | 1.46Å | |
| C8 | N7 | sing | 1.35Å | 1.48Å | |
| C14 | N8 | sing | 1.35Å | 1.46Å | |
| C16 | N9 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 110.8° | 109.5° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | O1 | 120.2° | 120.0° |
| C1 | C2 | N2 | 118.3° | 120.0° |
| C3 | C1 | H1 | 109.1° | 109.4° |
| C3 | C1 | H2 | 109.2° | 109.4° |
| C1 | C3 | S1 | 107.4° | 109.5° |
| C1 | C3 | H3 | 110.0° | 109.4° |
| C1 | C3 | H4 | 110.0° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C2 | N2 | 121.4° | 120.0° |
| S1 | C3 | H3 | 110.0° | 109.5° |
| S1 | C3 | H4 | 110.0° | 109.5° |
| C3 | S1 | H5 | 102.0° | 103.0° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C4 | N1 | H6 | 109.5° | 111.0° |
| C4 | N1 | H7 | 109.5° | 111.0° |
| N1 | C4 | C5 | 104.9° | 109.5° |
| N1 | C4 | C6 | 110.3° | 109.5° |
| N1 | C4 | H8 | 110.2° | 109.5° |
| H6 | N1 | H7 | 109.5° | 111.0° |
| C5 | C4 | C6 | 112.9° | 109.5° |
| C5 | C4 | H8 | 109.2° | 109.5° |
| C4 | C5 | O2 | 118.8° | 120.0° |
| C4 | C5 | N3 | 119.3° | 120.0° |
| C6 | C4 | H8 | 109.2° | 109.4° |
| C4 | C6 | N2 | 106.1° | 109.4° |
| C4 | C6 | H9 | 110.3° | 109.5° |
| C4 | C6 | H10 | 110.3° | 109.5° |
| O2 | C5 | N3 | 121.9° | 120.0° |
| N2 | C6 | H9 | 110.3° | 109.5° |
| N2 | C6 | H10 | 110.3° | 109.5° |
| C6 | N2 | H11 | 120.8° | 120.0° |
| C6 | N2 | C2 | 118.4° | 120.0° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | N2 | C2 | 120.8° | 120.0° |
| C7 | N3 | H12 | 120.7° | 120.0° |
| N3 | C7 | C8 | 110.9° | 109.5° |
| N3 | C7 | C9 | 110.0° | 109.4° |
| N3 | C7 | H13 | 108.3° | 109.4° |
| C7 | N3 | C5 | 118.5° | 120.0° |
| H12 | N3 | C5 | 120.7° | 120.0° |
| C8 | C7 | C9 | 112.3° | 109.5° |
| C8 | C7 | H13 | 107.6° | 109.5° |
| C7 | C8 | O3 | 119.1° | 120.0° |
| C7 | C8 | N7 | 121.8° | 120.0° |
| C9 | C7 | H13 | 107.7° | 109.4° |
| C7 | C9 | C10 | 110.8° | 109.5° |
| C7 | C9 | H14 | 109.1° | 109.5° |
| C7 | C9 | H15 | 109.1° | 109.4° |
| O3 | C8 | N7 | 119.1° | 120.0° |
| C10 | C9 | H14 | 109.1° | 109.5° |
| C10 | C9 | H15 | 109.1° | 109.5° |
| C9 | C10 | C11 | 110.1° | 109.4° |
| C9 | C10 | H16 | 109.3° | 109.5° |
| C9 | C10 | H17 | 109.3° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| C11 | C10 | H16 | 109.3° | 109.5° |
| C11 | C10 | H17 | 109.3° | 109.5° |
| C10 | C11 | N4 | 113.0° | 109.4° |
| C10 | C11 | H18 | 108.6° | 109.5° |
| C10 | C11 | H19 | 108.6° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| N4 | C11 | H18 | 108.6° | 109.5° |
| N4 | C11 | H19 | 108.6° | 109.4° |
| C11 | N4 | C12 | 119.9° | 120.0° |
| C11 | N4 | H20 | 120.1° | 120.0° |
| H18 | C11 | H19 | 109.4° | 109.5° |
| C12 | N4 | H20 | 120.1° | 120.0° |
| N4 | C12 | N5 | 121.4° | 120.1° |
| N4 | C12 | N6 | 118.8° | 120.0° |
| N5 | C12 | N6 | 119.8° | 120.0° |
| C12 | N5 | H21 | 120.0° | 120.0° |
| C12 | N5 | H22 | 120.0° | 120.0° |
| C12 | N6 | H23 | 120.0° | 120.0° |
| C12 | N6 | H24 | 120.0° | 120.0° |
| H21 | N5 | H22 | 120.0° | 120.0° |
| H23 | N6 | H24 | 120.0° | 120.0° |
| C13 | N7 | H25 | 121.5° | 120.0° |
| N7 | C13 | C14 | 109.5° | 109.4° |
| N7 | C13 | H26 | 109.5° | 109.5° |
| N7 | C13 | H27 | 109.4° | 109.4° |
| C13 | N7 | C8 | 117.0° | 120.0° |
| H25 | N7 | C8 | 121.5° | 120.0° |
| C14 | C13 | H26 | 109.4° | 109.5° |
| C14 | C13 | H27 | 109.5° | 109.5° |
| C13 | C14 | O4 | 119.4° | 120.0° |
| C13 | C14 | N8 | 121.1° | 119.9° |
| H26 | C13 | H27 | 109.5° | 109.5° |
| O4 | C14 | N8 | 119.4° | 120.0° |
| C15 | N8 | H28 | 118.5° | 120.0° |
| N8 | C15 | C16 | 114.0° | 109.4° |
| N8 | C15 | C17 | 109.6° | 109.4° |
| N8 | C15 | H29 | 110.8° | 109.5° |
| C15 | N8 | C14 | 123.0° | 120.0° |
| H28 | N8 | C14 | 118.5° | 120.0° |
| C16 | C15 | C17 | 101.3° | 109.5° |
| C16 | C15 | H29 | 110.7° | 109.5° |
| C15 | C16 | O5 | 119.4° | 120.0° |
| C15 | C16 | N9 | 119.4° | 120.0° |
| C17 | C15 | H29 | 110.0° | 109.5° |
| C15 | C17 | C18 | 108.8° | 109.5° |
| C15 | C17 | H30 | 109.6° | 109.5° |
| C15 | C17 | H31 | 109.6° | 109.4° |
| O5 | C16 | N9 | 121.1° | 120.0° |
| C18 | C17 | H30 | 109.6° | 109.5° |
| C18 | C17 | H31 | 109.6° | 109.5° |
| C17 | C18 | C19 | 108.2° | 109.4° |
| C17 | C18 | C20 | 108.8° | 109.5° |
| C17 | C18 | H32 | 109.3° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| C19 | C18 | C20 | 111.7° | 109.5° |
| C19 | C18 | H32 | 109.4° | 109.5° |
| C18 | C19 | H33 | 109.5° | 109.5° |
| C18 | C19 | H34 | 109.5° | 109.4° |
| C18 | C19 | H35 | 109.4° | 109.5° |
| C20 | C18 | H32 | 109.5° | 109.5° |
| C18 | C20 | H36 | 109.5° | 109.4° |
| C18 | C20 | H37 | 109.5° | 109.5° |
| C18 | C20 | H38 | 109.4° | 109.5° |
| H33 | C19 | H34 | 109.4° | 109.5° |
| H33 | C19 | H35 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.5° | 109.4° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| H36 | C20 | H38 | 109.5° | 109.5° |
| H37 | C20 | H38 | 109.5° | 109.5° |
| H39 | N9 | H40 | 120.0° | 120.0° |
| H39 | N9 | C16 | 120.0° | 120.0° |
| H40 | N9 | C16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 120.2° | 120.0° |
| C2 | C1 | C3 | H2 | 120.2° | 120.1° |
| C2 | C1 | H1 | H2 | 119.4° | 120.1° |
| C1 | C2 | O1 | N2 | 179.7° | 180.0° |
| C2 | C1 | C3 | S1 | 175.7° | 180.0° |
| C2 | C1 | C3 | H3 | 56.0° | 60.0° |
| C2 | C1 | C3 | H4 | 64.7° | 60.0° |
| C1 | C2 | N2 | C6 | 178.8° | 180.0° |
| C1 | C2 | N2 | H11 | 1.2° | 0.0° |
| C3 | C1 | H1 | H2 | 119.4° | 119.9° |
| C3 | C1 | C2 | O1 | 8.8° | 0.0° |
| C1 | C3 | S1 | H3 | 119.6° | 120.0° |
| C1 | C3 | S1 | H4 | 119.7° | 120.0° |
| C1 | C3 | H3 | H4 | 120.9° | 120.0° |
| C1 | C3 | S1 | H5 | 180.0° | 180.0° |
| C3 | C1 | C2 | N2 | 171.5° | 180.0° |
| H1 | C1 | C2 | O1 | 129.0° | 120.0° |
| H1 | C1 | C3 | S1 | 64.1° | 60.0° |
| H1 | C1 | C3 | H3 | 176.2° | 180.0° |
| H1 | C1 | C3 | H4 | 55.6° | 60.0° |
| H1 | C1 | C2 | N2 | 51.3° | 60.0° |
| H2 | C1 | C2 | O1 | 111.4° | 120.0° |
| H2 | C1 | C3 | S1 | 55.5° | 59.9° |
| H2 | C1 | C3 | H3 | 64.2° | 60.1° |
| H2 | C1 | C3 | H4 | 175.2° | 180.0° |
| H2 | C1 | C2 | N2 | 68.3° | 60.0° |
| O1 | C2 | N2 | C6 | 1.5° | 0.0° |
| O1 | C2 | N2 | H11 | 178.5° | 180.0° |
| S1 | C3 | H3 | H4 | 121.0° | 120.0° |
| H3 | C3 | S1 | H5 | 60.3° | 60.0° |
| H4 | C3 | S1 | H5 | 60.3° | 60.0° |
| C4 | N1 | H6 | H7 | 120.0° | 124.0° |
| N1 | C4 | C5 | C6 | 120.2° | 120.0° |
| N1 | C4 | C5 | H8 | 118.1° | 120.0° |
| N1 | C4 | C6 | H8 | 121.3° | 120.0° |
| N1 | C4 | C5 | O2 | 30.5° | 20.0° |
| N1 | C4 | C6 | N2 | 69.1° | 55.0° |
| N1 | C4 | C6 | H9 | 50.3° | 64.9° |
| N1 | C4 | C6 | H10 | 171.4° | 175.0° |
| N1 | C4 | C5 | N3 | 149.7° | 160.0° |
| H6 | N1 | C4 | C5 | 180.0° | 64.0° |
| H6 | N1 | C4 | C6 | 58.1° | 176.0° |
| H6 | N1 | C4 | H8 | 62.6° | 56.0° |
| H7 | N1 | C4 | C5 | 60.0° | 60.0° |
| H7 | N1 | C4 | C6 | 178.1° | 60.0° |
| H7 | N1 | C4 | H8 | 57.4° | 180.0° |
| C5 | C4 | C6 | H8 | 121.7° | 120.0° |
| C4 | C5 | O2 | N3 | 179.7° | 179.9° |
| C5 | C4 | C6 | N2 | 173.9° | 175.0° |
| C5 | C4 | C6 | H9 | 66.7° | 55.0° |
| C5 | C4 | C6 | H10 | 54.4° | 65.0° |
| C4 | C5 | N3 | C7 | 179.6° | 180.0° |
| C4 | C5 | N3 | H12 | 0.4° | 0.0° |
| C6 | C4 | C5 | O2 | 89.6° | 100.0° |
| C4 | C6 | N2 | H9 | 119.5° | 120.0° |
| C4 | C6 | N2 | H10 | 119.5° | 120.0° |
| C4 | C6 | H9 | H10 | 121.6° | 120.0° |
| C4 | C6 | N2 | H11 | 101.3° | 0.0° |
| C4 | C6 | N2 | C2 | 78.7° | 180.0° |
| C6 | C4 | C5 | N3 | 90.1° | 80.0° |
| H8 | C4 | C5 | O2 | 148.7° | 140.1° |
| H8 | C4 | C6 | N2 | 52.2° | 65.0° |
| H8 | C4 | C6 | H9 | 171.7° | 175.0° |
| H8 | C4 | C6 | H10 | 67.3° | 55.0° |
| H8 | C4 | C5 | N3 | 31.6° | 40.0° |
| O2 | C5 | N3 | C7 | 0.6° | 0.0° |
| O2 | C5 | N3 | H12 | 179.4° | 180.0° |
| N2 | C6 | H9 | H10 | 121.5° | 120.0° |
| C6 | N2 | H11 | C2 | 180.0° | 180.0° |
| H9 | C6 | N2 | H11 | 18.2° | 120.0° |
| H9 | C6 | N2 | C2 | 161.8° | 60.0° |
| H10 | C6 | N2 | H11 | 139.2° | 120.0° |
| H10 | C6 | N2 | C2 | 40.8° | 60.0° |
| C7 | N3 | H12 | C5 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 123.5° | 120.0° |
| N3 | C7 | C8 | H13 | 118.3° | 120.0° |
| N3 | C7 | C9 | H13 | 117.8° | 119.9° |
| N3 | C7 | C8 | O3 | 147.8° | 0.0° |
| N3 | C7 | C9 | C10 | 122.6° | 65.0° |
| N3 | C7 | C9 | H14 | 117.2° | 55.1° |
| N3 | C7 | C9 | H15 | 2.4° | 175.0° |
| N3 | C7 | C8 | N7 | 31.2° | 180.0° |
| H12 | N3 | C7 | C8 | 96.2° | 25.0° |
| H12 | N3 | C7 | C9 | 28.6° | 95.0° |
| H12 | N3 | C7 | H13 | 145.9° | 145.0° |
| C8 | C7 | C9 | H13 | 118.2° | 120.1° |
| C7 | C8 | O3 | N7 | 179.1° | 179.9° |
| C8 | C7 | C9 | C10 | 1.4° | 175.0° |
| C8 | C7 | C9 | H14 | 118.8° | 65.0° |
| C8 | C7 | C9 | H15 | 121.6° | 55.0° |
| C7 | C8 | N7 | C13 | 179.8° | 180.0° |
| C7 | C8 | N7 | H25 | 0.2° | 0.0° |
| C8 | C7 | N3 | C5 | 83.7° | 155.0° |
| C9 | C7 | C8 | O3 | 88.7° | 120.0° |
| C7 | C9 | C10 | H14 | 120.2° | 120.0° |
| C7 | C9 | C10 | H15 | 120.2° | 119.9° |
| C7 | C9 | H14 | H15 | 119.4° | 119.9° |
| C7 | C9 | C10 | C11 | 162.9° | 180.0° |
| C7 | C9 | C10 | H16 | 77.0° | 60.0° |
| C7 | C9 | C10 | H17 | 42.8° | 60.0° |
| C9 | C7 | N3 | C5 | 151.5° | 85.0° |
| C9 | C7 | C8 | N7 | 92.2° | 60.0° |
| H13 | C7 | C8 | O3 | 29.5° | 120.0° |
| H13 | C7 | C9 | C10 | 119.6° | 55.0° |
| H13 | C7 | C9 | H14 | 0.6° | 175.0° |
| H13 | C7 | C9 | H15 | 120.1° | 65.0° |
| H13 | C7 | N3 | C5 | 34.1° | 35.0° |
| H13 | C7 | C8 | N7 | 149.5° | 60.0° |
| O3 | C8 | N7 | C13 | 0.8° | 0.1° |
| O3 | C8 | N7 | H25 | 179.2° | 180.0° |
| C10 | C9 | H14 | H15 | 119.4° | 120.0° |
| C9 | C10 | C11 | H16 | 120.1° | 120.0° |
| C9 | C10 | C11 | H17 | 120.1° | 120.0° |
| C9 | C10 | H16 | H17 | 119.7° | 120.0° |
| C9 | C10 | C11 | N4 | 51.4° | 180.0° |
| C9 | C10 | C11 | H18 | 69.2° | 60.1° |
| C9 | C10 | C11 | H19 | 171.9° | 60.0° |
| H14 | C9 | C10 | C11 | 42.6° | 60.0° |
| H14 | C9 | C10 | H16 | 162.8° | 180.0° |
| H14 | C9 | C10 | H17 | 77.4° | 60.0° |
| H15 | C9 | C10 | C11 | 76.9° | 60.0° |
| H15 | C9 | C10 | H16 | 43.2° | 59.9° |
| H15 | C9 | C10 | H17 | 163.0° | 179.9° |
| C11 | C10 | H16 | H17 | 119.7° | 120.1° |
| C10 | C11 | N4 | H18 | 120.5° | 120.0° |
| C10 | C11 | N4 | H19 | 120.5° | 120.0° |
| C10 | C11 | H18 | H19 | 118.4° | 120.1° |
| C10 | C11 | N4 | C12 | 115.0° | 180.0° |
| C10 | C11 | N4 | H20 | 65.0° | 0.0° |
| H16 | C10 | C11 | N4 | 171.5° | 60.0° |
| H16 | C10 | C11 | H18 | 50.9° | 180.0° |
| H16 | C10 | C11 | H19 | 68.0° | 59.9° |
| H17 | C10 | C11 | N4 | 68.7° | 60.0° |
| H17 | C10 | C11 | H18 | 170.7° | 60.0° |
| H17 | C10 | C11 | H19 | 51.8° | 180.0° |
| N4 | C11 | H18 | H19 | 118.4° | 120.0° |
| C11 | N4 | C12 | H20 | 180.0° | 180.0° |
| C11 | N4 | C12 | N5 | 179.1° | 0.0° |
| C11 | N4 | C12 | N6 | 1.2° | 180.0° |
| H18 | C11 | N4 | C12 | 124.5° | 60.0° |
| H18 | C11 | N4 | H20 | 55.5° | 120.0° |
| H19 | C11 | N4 | C12 | 5.5° | 60.0° |
| H19 | C11 | N4 | H20 | 174.5° | 119.9° |
| N4 | C12 | N5 | N6 | 179.7° | 180.0° |
| N4 | C12 | N5 | H21 | 179.7° | 0.0° |
| N4 | C12 | N5 | H22 | 0.3° | 180.0° |
| N4 | C12 | N6 | H23 | 179.7° | 0.0° |
| N4 | C12 | N6 | H24 | 0.3° | 180.0° |
| H20 | N4 | C12 | N5 | 0.9° | 180.0° |
| H20 | N4 | C12 | N6 | 178.8° | 0.0° |
| C12 | N5 | H21 | H22 | 180.0° | 180.0° |
| N5 | C12 | N6 | H23 | 0.0° | 180.0° |
| N5 | C12 | N6 | H24 | 180.0° | 0.1° |
| N6 | C12 | N5 | H21 | 0.0° | 179.9° |
| N6 | C12 | N5 | H22 | 180.0° | 0.1° |
| C12 | N6 | H23 | H24 | 180.0° | 179.9° |
| C13 | N7 | H25 | C8 | 180.0° | 179.9° |
| N7 | C13 | C14 | H26 | 120.0° | 120.0° |
| N7 | C13 | C14 | H27 | 120.0° | 119.9° |
| N7 | C13 | H26 | H27 | 120.0° | 120.0° |
| N7 | C13 | C14 | O4 | 4.4° | 0.0° |
| N7 | C13 | C14 | N8 | 175.0° | 180.0° |
| H25 | N7 | C13 | C14 | 91.6° | 0.1° |
| H25 | N7 | C13 | H26 | 28.4° | 120.0° |
| H25 | N7 | C13 | H27 | 148.4° | 120.0° |
| C14 | C13 | H26 | H27 | 120.0° | 120.0° |
| C13 | C14 | O4 | N8 | 179.4° | 180.0° |
| C13 | C14 | N8 | C15 | 179.9° | 180.0° |
| C13 | C14 | N8 | H28 | 0.1° | 0.0° |
| C14 | C13 | N7 | C8 | 88.5° | 180.0° |
| H26 | C13 | C14 | O4 | 124.4° | 120.0° |
| H26 | C13 | N7 | C8 | 151.5° | 59.9° |
| H26 | C13 | C14 | N8 | 55.0° | 60.0° |
| H27 | C13 | C14 | O4 | 115.6° | 120.0° |
| H27 | C13 | N7 | C8 | 31.6° | 60.1° |
| H27 | C13 | C14 | N8 | 65.0° | 60.0° |
| O4 | C14 | N8 | C15 | 0.5° | 0.0° |
| O4 | C14 | N8 | H28 | 179.5° | 180.0° |
| C15 | N8 | H28 | C14 | 180.0° | 179.9° |
| N8 | C15 | C16 | C17 | 117.7° | 119.9° |
| N8 | C15 | C16 | H29 | 125.6° | 120.0° |
| N8 | C15 | C17 | H29 | 122.1° | 120.0° |
| N8 | C15 | C16 | O5 | 163.2° | 0.1° |
| N8 | C15 | C17 | C18 | 65.8° | 65.0° |
| N8 | C15 | C17 | H30 | 54.1° | 55.0° |
| N8 | C15 | C17 | H31 | 174.3° | 175.0° |
| N8 | C15 | C16 | N9 | 19.6° | 180.0° |
| H28 | N8 | C15 | C16 | 107.7° | 95.0° |
| H28 | N8 | C15 | C17 | 5.1° | 25.0° |
| H28 | N8 | C15 | H29 | 126.7° | 144.9° |
| C16 | C15 | C17 | H29 | 117.1° | 120.1° |
| C15 | C16 | O5 | N9 | 177.1° | 179.9° |
| C16 | C15 | C17 | C18 | 173.4° | 175.0° |
| C16 | C15 | C17 | H30 | 66.7° | 64.9° |
| C16 | C15 | C17 | H31 | 53.5° | 55.0° |
| C15 | C16 | N9 | H39 | 177.2° | 0.0° |
| C15 | C16 | N9 | H40 | 2.8° | 180.0° |
| C16 | C15 | N8 | C14 | 72.3° | 85.1° |
| C17 | C15 | C16 | O5 | 79.1° | 120.0° |
| C15 | C17 | C18 | H30 | 119.9° | 120.0° |
| C15 | C17 | C18 | H31 | 119.9° | 120.0° |
| C15 | C17 | H30 | H31 | 120.3° | 119.9° |
| C15 | C17 | C18 | C19 | 157.3° | 175.0° |
| C15 | C17 | C18 | C20 | 81.2° | 65.0° |
| C15 | C17 | C18 | H32 | 38.3° | 55.0° |
| C17 | C15 | N8 | C14 | 174.9° | 155.0° |
| C17 | C15 | C16 | N9 | 98.1° | 60.0° |
| H29 | C15 | C16 | O5 | 37.6° | 119.9° |
| H29 | C15 | C17 | C18 | 56.3° | 55.0° |
| H29 | C15 | C17 | H30 | 176.1° | 175.0° |
| H29 | C15 | C17 | H31 | 63.6° | 65.0° |
| H29 | C15 | N8 | C14 | 53.3° | 35.0° |
| H29 | C15 | C16 | N9 | 145.2° | 60.0° |
| O5 | C16 | N9 | H39 | 0.0° | 180.0° |
| O5 | C16 | N9 | H40 | 180.0° | 0.1° |
| C18 | C17 | H30 | H31 | 120.3° | 120.0° |
| C17 | C18 | C19 | C20 | 119.7° | 120.0° |
| C17 | C18 | C19 | H32 | 119.0° | 120.0° |
| C17 | C18 | C20 | H32 | 119.4° | 120.0° |
| C17 | C18 | C19 | H33 | 180.0° | 60.0° |
| C17 | C18 | C19 | H34 | 60.0° | 180.0° |
| C17 | C18 | C19 | H35 | 60.0° | 60.0° |
| C17 | C18 | C20 | H36 | 180.0° | 60.0° |
| C17 | C18 | C20 | H37 | 60.0° | 180.0° |
| C17 | C18 | C20 | H38 | 60.0° | 60.0° |
| H30 | C17 | C18 | C19 | 37.4° | 55.0° |
| H30 | C17 | C18 | C20 | 158.9° | 175.0° |
| H30 | C17 | C18 | H32 | 81.6° | 65.0° |
| H31 | C17 | C18 | C19 | 82.8° | 65.0° |
| H31 | C17 | C18 | C20 | 38.7° | 55.0° |
| H31 | C17 | C18 | H32 | 158.2° | 175.0° |
| C19 | C18 | C20 | H32 | 121.2° | 120.0° |
| C18 | C19 | H33 | H34 | 120.0° | 120.0° |
| C18 | C19 | H33 | H35 | 120.0° | 120.1° |
| C18 | C19 | H34 | H35 | 120.0° | 120.0° |
| C19 | C18 | C20 | H36 | 60.6° | 180.0° |
| C19 | C18 | C20 | H37 | 59.4° | 60.1° |
| C19 | C18 | C20 | H38 | 179.4° | 60.0° |
| C20 | C18 | C19 | H33 | 60.3° | 59.9° |
| C20 | C18 | C19 | H34 | 179.7° | 60.0° |
| C20 | C18 | C19 | H35 | 59.8° | 180.0° |
| C18 | C20 | H36 | H37 | 120.0° | 120.0° |
| C18 | C20 | H36 | H38 | 120.0° | 120.0° |
| C18 | C20 | H37 | H38 | 120.0° | 120.0° |
| H32 | C18 | C19 | H33 | 61.0° | 180.0° |
| H32 | C18 | C19 | H34 | 59.0° | 60.0° |
| H32 | C18 | C19 | H35 | 179.0° | 59.9° |
| H32 | C18 | C20 | H36 | 60.6° | 60.0° |
| H32 | C18 | C20 | H37 | 179.4° | 60.0° |
| H32 | C18 | C20 | H38 | 59.4° | 180.0° |
| H33 | C19 | H34 | H35 | 120.0° | 120.0° |
| H36 | C20 | H37 | H38 | 120.0° | 120.0° |
| H39 | N9 | H40 | C16 | 180.0° | 180.0° |
