PRD_000414
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | C5 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | O1 | sing | 1.43Å | 1.24Å | |
| C3 | O2 | sing | 1.43Å | 1.25Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | sing | 1.43Å | 1.44Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O3 | doub | 1.21Å | 1.25Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| N1 | C6 | sing | 1.47Å | 1.51Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | C8 | sing | 1.53Å | 1.51Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.23Å | |
| 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 | 1.44Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O5 | doub | 1.21Å | 1.22Å | |
| 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 | 1.50Å | |
| N3 | C16 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.54Å | 1.53Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | O6 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.55Å | 1.51Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| 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 | 1.53Å | |
| C17 | O7 | sing | 1.43Å | 1.46Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | C18 | sing | 1.47Å | 1.48Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| O7 | H29 | sing | 0.97Å | 0.95Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| 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 | |
| C21 | C19 | sing | 1.53Å | 1.54Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | CL1 | sing | 1.80Å | 32.97Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.35Å | 1.38Å | |
| C13 | N4 | sing | 1.35Å | 1.32Å | |
| C17 | C22 | sing | 1.53Å | 1.51Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| C10 | N3 | sing | 1.35Å | 1.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 109.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 117.8° | 109.5° |
| C1 | C2 | H3 | 107.3° | 109.4° |
| C1 | C2 | H4 | 107.3° | 109.5° |
| C5 | C1 | H1 | 109.5° | 109.5° |
| C5 | C1 | H2 | 109.6° | 109.5° |
| C1 | C5 | O3 | 114.2° | 120.0° |
| C1 | C5 | N1 | 119.4° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| C3 | C2 | H3 | 107.3° | 109.4° |
| C3 | C2 | H4 | 107.3° | 109.5° |
| C2 | C3 | O1 | 119.8° | 109.5° |
| C2 | C3 | O2 | 124.1° | 109.5° |
| C2 | C3 | H5 | 91.2° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| O1 | C3 | O2 | 115.9° | 109.5° |
| O1 | C3 | H5 | 91.5° | 109.5° |
| C3 | O1 | H9 | 109.5° | 114.0° |
| O2 | C3 | H5 | 91.5° | 109.4° |
| C3 | O2 | C4 | 125.4° | 114.0° |
| O2 | C4 | H6 | 109.5° | 109.5° |
| O2 | C4 | H7 | 109.5° | 109.4° |
| O2 | C4 | H8 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| O3 | C5 | N1 | 126.1° | 120.0° |
| C6 | N1 | H10 | 122.7° | 120.0° |
| N1 | C6 | C7 | 113.6° | 109.4° |
| N1 | C6 | C8 | 115.0° | 109.5° |
| N1 | C6 | H11 | 106.7° | 109.5° |
| C6 | N1 | C5 | 114.5° | 120.0° |
| H10 | N1 | C5 | 122.7° | 120.0° |
| C7 | C6 | C8 | 107.9° | 109.5° |
| C7 | C6 | H11 | 106.3° | 109.5° |
| C6 | C7 | O4 | 120.3° | 120.0° |
| C6 | C7 | N2 | 119.4° | 120.0° |
| C8 | C6 | H11 | 106.8° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.4° |
| C6 | C8 | H13 | 109.5° | 109.4° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| O4 | C7 | N2 | 120.3° | 120.0° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C9 | N2 | H15 | 121.9° | 120.0° |
| N2 | C9 | C10 | 110.1° | 109.5° |
| N2 | C9 | C11 | 106.7° | 109.4° |
| N2 | C9 | H16 | 110.3° | 109.4° |
| C9 | N2 | C7 | 116.3° | 120.0° |
| H15 | N2 | C7 | 121.9° | 120.0° |
| C10 | C9 | C11 | 111.8° | 109.5° |
| C10 | C9 | H16 | 109.0° | 109.5° |
| C9 | C10 | O5 | 121.0° | 120.0° |
| C9 | C10 | N3 | 117.2° | 120.0° |
| C11 | C9 | H16 | 109.0° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.4° |
| C9 | C11 | H19 | 109.4° | 109.5° |
| O5 | C10 | N3 | 121.4° | 120.0° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C12 | N3 | C16 | 111.0° | 108.7° |
| N3 | C12 | C13 | 112.3° | 109.9° |
| N3 | C12 | C14 | 105.6° | 107.3° |
| N3 | C12 | H20 | 109.4° | 109.9° |
| C12 | N3 | C10 | 122.9° | 125.6° |
| N3 | C16 | C15 | 104.3° | 104.7° |
| N3 | C16 | H25 | 110.8° | 110.4° |
| N3 | C16 | H26 | 110.8° | 110.4° |
| C16 | N3 | C10 | 125.8° | 125.6° |
| C13 | C12 | C14 | 111.5° | 109.9° |
| C13 | C12 | H20 | 109.1° | 109.9° |
| C12 | C13 | O6 | 118.1° | 120.0° |
| C12 | C13 | N4 | 121.3° | 120.0° |
| C14 | C12 | H20 | 109.0° | 109.9° |
| C12 | C14 | C15 | 105.2° | 102.9° |
| C12 | C14 | H21 | 110.5° | 110.7° |
| C12 | C14 | H22 | 110.5° | 110.7° |
| O6 | C13 | N4 | 120.5° | 120.0° |
| C15 | C14 | H21 | 110.6° | 110.7° |
| C15 | C14 | H22 | 110.5° | 110.8° |
| C14 | C15 | C16 | 106.7° | 101.5° |
| C14 | C15 | H23 | 110.1° | 111.0° |
| C14 | C15 | H24 | 110.2° | 111.1° |
| H21 | C14 | H22 | 109.5° | 110.8° |
| C16 | C15 | H23 | 110.2° | 111.1° |
| C16 | C15 | H24 | 110.2° | 110.9° |
| C15 | C16 | H25 | 110.8° | 110.5° |
| C15 | C16 | H26 | 110.7° | 110.4° |
| H23 | C15 | H24 | 109.4° | 110.9° |
| H25 | C16 | H26 | 109.4° | 110.4° |
| C18 | C17 | O7 | 110.3° | 109.5° |
| C18 | C17 | H27 | 109.5° | 109.5° |
| C17 | C18 | N4 | 114.7° | 109.5° |
| C17 | C18 | C19 | 108.5° | 109.5° |
| C17 | C18 | H30 | 108.2° | 109.5° |
| C18 | C17 | C22 | 110.5° | 109.5° |
| O7 | C17 | H27 | 110.5° | 109.5° |
| C17 | O7 | H29 | 109.5° | 114.1° |
| O7 | C17 | C22 | 106.3° | 109.4° |
| H27 | C17 | C22 | 109.7° | 109.4° |
| C18 | N4 | H28 | 120.8° | 120.0° |
| N4 | C18 | C19 | 108.4° | 109.5° |
| N4 | C18 | H30 | 108.9° | 109.4° |
| C18 | N4 | C13 | 118.4° | 120.0° |
| H28 | N4 | C13 | 120.8° | 120.0° |
| C19 | C18 | H30 | 107.9° | 109.5° |
| C18 | C19 | C20 | 110.2° | 109.5° |
| C18 | C19 | H31 | 108.3° | 109.5° |
| C18 | C19 | C21 | 110.1° | 109.5° |
| C20 | C19 | H31 | 108.2° | 109.4° |
| C19 | C20 | H32 | 109.5° | 109.4° |
| C19 | C20 | H33 | 109.5° | 109.5° |
| C19 | C20 | H34 | 109.5° | 109.5° |
| C20 | C19 | C21 | 111.7° | 109.5° |
| H31 | C19 | C21 | 108.3° | 109.5° |
| H32 | C20 | H33 | 109.5° | 109.4° |
| H32 | C20 | H34 | 109.4° | 109.5° |
| H33 | C20 | H34 | 109.5° | 109.5° |
| C19 | C21 | H35 | 109.5° | 109.5° |
| C19 | C21 | H36 | 109.5° | 109.5° |
| C19 | C21 | H37 | 109.5° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.4° |
| H35 | C21 | H37 | 109.4° | 109.4° |
| H36 | C21 | H37 | 109.4° | 109.5° |
| CL1 | C22 | H38 | 108.5° | 109.5° |
| CL1 | C22 | H39 | 108.5° | 109.5° |
| CL1 | C22 | C17 | 113.2° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| H38 | C22 | C17 | 108.5° | 109.5° |
| H39 | C22 | C17 | 108.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 120.0° | 120.0° |
| C2 | C1 | C5 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.1° | 120.0° |
| C1 | C2 | C3 | H3 | 121.2° | 120.0° |
| C1 | C2 | C3 | H4 | 121.2° | 120.1° |
| C1 | C2 | H3 | H4 | 116.2° | 120.0° |
| C1 | C2 | C3 | O1 | 163.1° | 65.0° |
| C1 | C2 | C3 | O2 | 21.9° | 175.0° |
| C1 | C2 | C3 | H5 | 70.7° | 55.1° |
| C2 | C1 | C5 | O3 | 14.3° | 0.1° |
| C2 | C1 | C5 | N1 | 170.7° | 180.0° |
| C5 | C1 | H1 | H2 | 120.1° | 120.0° |
| C5 | C1 | C2 | C3 | 103.7° | 180.0° |
| C5 | C1 | C2 | H3 | 135.1° | 60.0° |
| C5 | C1 | C2 | H4 | 17.4° | 59.9° |
| C1 | C5 | O3 | N1 | 174.6° | 179.9° |
| C1 | C5 | N1 | C6 | 171.9° | 180.0° |
| C1 | C5 | N1 | H10 | 8.2° | 0.0° |
| H1 | C1 | C2 | C3 | 136.3° | 59.9° |
| H1 | C1 | C2 | H3 | 15.1° | 60.0° |
| H1 | C1 | C2 | H4 | 102.5° | 180.0° |
| H1 | C1 | C5 | O3 | 134.3° | 120.0° |
| H1 | C1 | C5 | N1 | 50.7° | 59.9° |
| H2 | C1 | C2 | C3 | 16.3° | 60.0° |
| H2 | C1 | C2 | H3 | 104.9° | 180.0° |
| H2 | C1 | C2 | H4 | 137.4° | 60.1° |
| H2 | C1 | C5 | O3 | 105.7° | 120.1° |
| H2 | C1 | C5 | N1 | 69.3° | 60.0° |
| C3 | C2 | H3 | H4 | 116.2° | 120.0° |
| C2 | C3 | O1 | O2 | 175.4° | 120.0° |
| C2 | C3 | O1 | H5 | 92.2° | 120.0° |
| C2 | C3 | O2 | H5 | 92.5° | 119.9° |
| C2 | C3 | O2 | C4 | 175.9° | 175.0° |
| C2 | C3 | O1 | H9 | 180.0° | 60.0° |
| H3 | C2 | C3 | O1 | 42.0° | 55.0° |
| H3 | C2 | C3 | O2 | 143.1° | 65.1° |
| H3 | C2 | C3 | H5 | 50.5° | 175.0° |
| H4 | C2 | C3 | O1 | 75.7° | 175.0° |
| H4 | C2 | C3 | O2 | 99.3° | 54.9° |
| H4 | C2 | C3 | H5 | 168.1° | 65.0° |
| O1 | C3 | O2 | H5 | 92.4° | 120.0° |
| O1 | C3 | O2 | C4 | 0.7° | 64.9° |
| C3 | O2 | C4 | H6 | 180.0° | 179.9° |
| C3 | O2 | C4 | H7 | 60.0° | 60.1° |
| C3 | O2 | C4 | H8 | 60.0° | 60.0° |
| O2 | C3 | O1 | H9 | 4.7° | 60.0° |
| H5 | C3 | O2 | C4 | 91.7° | 55.1° |
| H5 | C3 | O1 | H9 | 87.7° | 180.0° |
| O2 | C4 | H6 | H7 | 120.0° | 119.9° |
| O2 | C4 | H6 | H8 | 120.0° | 120.0° |
| O2 | C4 | H7 | H8 | 120.0° | 120.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.1° |
| O3 | C5 | N1 | C6 | 2.5° | 0.1° |
| O3 | C5 | N1 | H10 | 177.5° | 180.0° |
| C6 | N1 | H10 | C5 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 128.7° | 120.0° |
| N1 | C6 | C7 | H11 | 117.1° | 120.0° |
| N1 | C6 | C8 | H11 | 118.1° | 120.0° |
| N1 | C6 | C7 | O4 | 75.7° | 0.0° |
| N1 | C6 | C8 | H12 | 180.0° | 180.0° |
| N1 | C6 | C8 | H13 | 60.0° | 60.0° |
| N1 | C6 | C8 | H14 | 60.0° | 60.0° |
| N1 | C6 | C7 | N2 | 102.9° | 180.0° |
| H10 | N1 | C6 | C7 | 99.0° | 25.0° |
| H10 | N1 | C6 | C8 | 26.0° | 95.0° |
| H10 | N1 | C6 | H11 | 144.1° | 145.0° |
| C7 | C6 | C8 | H11 | 113.9° | 120.0° |
| C6 | C7 | O4 | N2 | 178.7° | 180.0° |
| C7 | C6 | C8 | H12 | 52.1° | 60.1° |
| C7 | C6 | C8 | H13 | 172.1° | 180.0° |
| C7 | C6 | C8 | H14 | 67.9° | 60.0° |
| C6 | C7 | N2 | C9 | 174.3° | 180.0° |
| C6 | C7 | N2 | H15 | 5.7° | 0.0° |
| C7 | C6 | N1 | C5 | 81.0° | 155.0° |
| C8 | C6 | C7 | O4 | 53.0° | 120.0° |
| C6 | C8 | H12 | H13 | 120.0° | 119.9° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C6 | N1 | C5 | 154.0° | 85.1° |
| C8 | C6 | C7 | N2 | 128.3° | 60.0° |
| H11 | C6 | C7 | O4 | 167.2° | 120.0° |
| H11 | C6 | C8 | H12 | 61.9° | 59.9° |
| H11 | C6 | C8 | H13 | 58.2° | 60.0° |
| H11 | C6 | C8 | H14 | 178.1° | 180.0° |
| H11 | C6 | N1 | C5 | 35.9° | 35.0° |
| H11 | C6 | C7 | N2 | 14.1° | 60.0° |
| O4 | C7 | N2 | C9 | 7.0° | 0.0° |
| O4 | C7 | N2 | H15 | 173.0° | 180.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.1° |
| C9 | N2 | H15 | C7 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 118.4° | 120.0° |
| N2 | C9 | C10 | H16 | 121.1° | 120.0° |
| N2 | C9 | C11 | H16 | 119.1° | 120.0° |
| N2 | C9 | C10 | O5 | 62.5° | 27.0° |
| N2 | C9 | C11 | H17 | 180.0° | 64.9° |
| N2 | C9 | C11 | H18 | 60.0° | 175.1° |
| N2 | C9 | C11 | H19 | 60.0° | 55.1° |
| N2 | C9 | C10 | N3 | 125.3° | 153.0° |
| H15 | N2 | C9 | C10 | 75.0° | 25.0° |
| H15 | N2 | C9 | C11 | 46.4° | 95.0° |
| H15 | N2 | C9 | H16 | 164.7° | 145.0° |
| C10 | C9 | C11 | H16 | 120.5° | 120.1° |
| C9 | C10 | O5 | N3 | 171.9° | 179.9° |
| C10 | C9 | C11 | H17 | 59.6° | 55.1° |
| C10 | C9 | C11 | H18 | 179.6° | 64.9° |
| C10 | C9 | C11 | H19 | 60.4° | 175.1° |
| C9 | C10 | N3 | C12 | 173.3° | 174.7° |
| C9 | C10 | N3 | C16 | 12.9° | 5.1° |
| C10 | C9 | N2 | C7 | 104.9° | 155.0° |
| C11 | C9 | C10 | O5 | 55.9° | 93.0° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H19 | 120.0° | 120.0° |
| C11 | C9 | N2 | C7 | 133.6° | 85.0° |
| C11 | C9 | C10 | N3 | 116.3° | 87.1° |
| H16 | C9 | C10 | O5 | 176.4° | 146.9° |
| H16 | C9 | C11 | H17 | 60.9° | 175.2° |
| H16 | C9 | C11 | H18 | 59.1° | 55.2° |
| H16 | C9 | C11 | H19 | 179.1° | 64.8° |
| H16 | C9 | N2 | C7 | 15.4° | 35.0° |
| H16 | C9 | C10 | N3 | 4.2° | 33.0° |
| O5 | C10 | N3 | C12 | 1.1° | 5.2° |
| O5 | C10 | N3 | C16 | 174.9° | 175.0° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| C12 | N3 | C16 | C10 | 174.4° | 179.8° |
| N3 | C12 | C13 | C14 | 118.3° | 117.8° |
| N3 | C12 | C13 | H20 | 121.3° | 121.1° |
| N3 | C12 | C14 | H20 | 117.4° | 119.5° |
| N3 | C12 | C13 | O6 | 48.0° | 0.0° |
| N3 | C12 | C14 | C15 | 14.6° | 22.3° |
| N3 | C12 | C14 | H21 | 133.9° | 140.6° |
| N3 | C12 | C14 | H22 | 104.7° | 96.2° |
| C12 | N3 | C16 | C15 | 17.6° | 24.4° |
| C12 | N3 | C16 | H25 | 101.6° | 94.5° |
| C12 | N3 | C16 | H26 | 136.7° | 143.2° |
| N3 | C12 | C13 | N4 | 128.7° | 180.0° |
| C16 | N3 | C12 | C13 | 123.8° | 120.7° |
| C16 | N3 | C12 | C14 | 2.1° | 1.2° |
| C16 | N3 | C12 | H20 | 115.0° | 118.3° |
| N3 | C16 | C15 | C14 | 26.6° | 37.3° |
| N3 | C16 | C15 | H25 | 119.2° | 118.8° |
| N3 | C16 | C15 | H26 | 119.2° | 118.8° |
| N3 | C16 | C15 | H23 | 93.0° | 80.8° |
| N3 | C16 | C15 | H24 | 146.2° | 155.3° |
| N3 | C16 | H25 | H26 | 122.4° | 122.3° |
| C13 | C12 | C14 | H20 | 120.4° | 121.1° |
| C12 | C13 | O6 | N4 | 176.7° | 180.0° |
| C13 | C12 | C14 | C15 | 107.6° | 97.2° |
| C13 | C12 | C14 | H21 | 11.7° | 21.1° |
| C13 | C12 | C14 | H22 | 133.1° | 144.4° |
| C12 | C13 | N4 | C18 | 176.2° | 179.9° |
| C12 | C13 | N4 | H28 | 3.8° | 0.1° |
| C13 | C12 | N3 | C10 | 61.6° | 59.5° |
| C14 | C12 | C13 | O6 | 70.3° | 117.8° |
| C12 | C14 | C15 | H21 | 119.3° | 118.3° |
| C12 | C14 | C15 | H22 | 119.3° | 118.4° |
| C12 | C14 | H21 | H22 | 122.0° | 123.2° |
| C12 | C14 | C15 | C16 | 25.5° | 35.7° |
| C12 | C14 | C15 | H23 | 94.1° | 82.5° |
| C12 | C14 | C15 | H24 | 145.1° | 153.6° |
| C14 | C12 | C13 | N4 | 113.0° | 62.2° |
| C14 | C12 | N3 | C10 | 176.7° | 179.0° |
| H20 | C12 | C13 | O6 | 169.3° | 121.1° |
| H20 | C12 | C14 | C15 | 132.0° | 141.7° |
| H20 | C12 | C14 | H21 | 108.7° | 99.9° |
| H20 | C12 | C14 | H22 | 12.7° | 23.3° |
| H20 | C12 | C13 | N4 | 7.4° | 58.9° |
| H20 | C12 | N3 | C10 | 59.6° | 61.5° |
| O6 | C13 | N4 | C18 | 0.4° | 0.1° |
| O6 | C13 | N4 | H28 | 179.6° | 179.9° |
| C15 | C14 | H21 | H22 | 122.0° | 123.3° |
| C14 | C15 | C16 | H23 | 119.6° | 118.1° |
| C14 | C15 | C16 | H24 | 119.6° | 118.0° |
| C14 | C15 | H23 | H24 | 121.3° | 124.0° |
| C14 | C15 | C16 | H25 | 92.6° | 81.5° |
| C14 | C15 | C16 | H26 | 145.8° | 156.1° |
| H21 | C14 | C15 | C16 | 144.8° | 154.0° |
| H21 | C14 | C15 | H23 | 25.2° | 35.8° |
| H21 | C14 | C15 | H24 | 95.6° | 88.1° |
| H22 | C14 | C15 | C16 | 93.8° | 82.7° |
| H22 | C14 | C15 | H23 | 146.6° | 159.1° |
| H22 | C14 | C15 | H24 | 25.7° | 35.2° |
| C16 | C15 | H23 | H24 | 121.3° | 123.9° |
| C15 | C16 | H25 | H26 | 122.4° | 122.3° |
| C15 | C16 | N3 | C10 | 168.0° | 155.8° |
| H23 | C15 | C16 | H25 | 147.9° | 160.3° |
| H23 | C15 | C16 | H26 | 26.2° | 38.0° |
| H24 | C15 | C16 | H25 | 27.0° | 36.5° |
| H24 | C15 | C16 | H26 | 94.6° | 85.9° |
| H25 | C16 | N3 | C10 | 72.8° | 85.3° |
| H26 | C16 | N3 | C10 | 48.8° | 37.0° |
| C18 | C17 | O7 | H27 | 121.2° | 120.0° |
| C18 | C17 | O7 | C22 | 119.8° | 120.0° |
| C18 | C17 | H27 | C22 | 121.4° | 120.0° |
| C17 | C18 | N4 | C19 | 121.5° | 120.0° |
| C17 | C18 | N4 | H30 | 121.4° | 120.0° |
| C17 | C18 | N4 | H28 | 64.3° | 25.1° |
| C18 | C17 | O7 | H29 | 180.0° | 60.0° |
| C17 | C18 | C19 | H30 | 117.0° | 120.0° |
| C17 | C18 | C19 | C20 | 176.6° | 173.8° |
| C17 | C18 | C19 | H31 | 58.4° | 53.9° |
| C17 | C18 | C19 | C21 | 59.8° | 66.1° |
| C18 | C17 | C22 | CL1 | 147.1° | 175.0° |
| C18 | C17 | C22 | H38 | 26.6° | 55.0° |
| C18 | C17 | C22 | H39 | 92.3° | 65.0° |
| C17 | C18 | N4 | C13 | 115.6° | 155.0° |
| O7 | C17 | H27 | C22 | 116.9° | 120.0° |
| O7 | C17 | C18 | N4 | 160.0° | 177.6° |
| O7 | C17 | C18 | C19 | 78.6° | 62.3° |
| O7 | C17 | C18 | H30 | 38.3° | 57.7° |
| O7 | C17 | C22 | CL1 | 27.4° | 65.0° |
| O7 | C17 | C22 | H38 | 93.1° | 175.0° |
| O7 | C17 | C22 | H39 | 148.0° | 55.0° |
| H27 | C17 | C18 | N4 | 78.2° | 62.3° |
| H27 | C17 | O7 | H29 | 58.8° | 180.0° |
| H27 | C17 | C18 | C19 | 43.2° | 57.7° |
| H27 | C17 | C18 | H30 | 160.1° | 177.7° |
| H27 | C17 | C22 | CL1 | 92.1° | 55.1° |
| H27 | C17 | C22 | H38 | 147.4° | 65.0° |
| H27 | C17 | C22 | H39 | 28.5° | 175.0° |
| C18 | N4 | H28 | C13 | 180.0° | 179.9° |
| N4 | C18 | C19 | H30 | 117.8° | 120.0° |
| N4 | C18 | C19 | C20 | 58.2° | 66.2° |
| N4 | C18 | C19 | H31 | 176.3° | 173.9° |
| N4 | C18 | C19 | C21 | 65.4° | 53.9° |
| N4 | C18 | C17 | C22 | 42.7° | 57.6° |
| H28 | N4 | C18 | C19 | 57.1° | 94.9° |
| H28 | N4 | C18 | H30 | 174.3° | 145.1° |
| H29 | O7 | C17 | C22 | 60.2° | 60.0° |
| C18 | C19 | C20 | H31 | 118.2° | 120.0° |
| C18 | C19 | C20 | C21 | 122.7° | 120.0° |
| C18 | C19 | H31 | C21 | 119.3° | 120.0° |
| C18 | C19 | C20 | H32 | 180.0° | 65.8° |
| C18 | C19 | C20 | H33 | 60.0° | 174.3° |
| C18 | C19 | C20 | H34 | 60.0° | 54.2° |
| C18 | C19 | C21 | H35 | 180.0° | 60.0° |
| C18 | C19 | C21 | H36 | 60.0° | 179.9° |
| C18 | C19 | C21 | H37 | 60.0° | 60.0° |
| C19 | C18 | N4 | C13 | 122.9° | 84.9° |
| C19 | C18 | C17 | C22 | 164.1° | 177.7° |
| H30 | C18 | C19 | C20 | 59.6° | 53.8° |
| H30 | C18 | C19 | H31 | 58.6° | 66.2° |
| H30 | C18 | C19 | C21 | 176.8° | 173.9° |
| H30 | C18 | N4 | C13 | 5.7° | 35.0° |
| H30 | C18 | C17 | C22 | 79.0° | 62.3° |
| C20 | C19 | H31 | C21 | 121.2° | 120.0° |
| C19 | C20 | H32 | H33 | 120.0° | 120.0° |
| C19 | C20 | H32 | H34 | 120.0° | 120.0° |
| C19 | C20 | H33 | H34 | 120.0° | 120.1° |
| C20 | C19 | C21 | H35 | 57.2° | 180.0° |
| C20 | C19 | C21 | H36 | 62.8° | 60.0° |
| C20 | C19 | C21 | H37 | 177.2° | 60.1° |
| H31 | C19 | C20 | H32 | 61.8° | 174.2° |
| H31 | C19 | C20 | H33 | 58.2° | 54.3° |
| H31 | C19 | C20 | H34 | 178.2° | 65.7° |
| H31 | C19 | C21 | H35 | 61.8° | 60.0° |
| H31 | C19 | C21 | H36 | 178.2° | 59.9° |
| H31 | C19 | C21 | H37 | 58.2° | 180.0° |
| H32 | C20 | H33 | H34 | 119.9° | 120.0° |
| H32 | C20 | C19 | C21 | 57.3° | 54.3° |
| H33 | C20 | C19 | C21 | 177.3° | 65.7° |
| H34 | C20 | C19 | C21 | 62.7° | 174.3° |
| C19 | C21 | H35 | H36 | 120.0° | 120.0° |
| C19 | C21 | H35 | H37 | 120.0° | 120.0° |
| C19 | C21 | H36 | H37 | 120.0° | 120.1° |
| H35 | C21 | H36 | H37 | 120.0° | 120.0° |
| CL1 | C22 | H38 | H39 | 118.2° | 120.0° |
| CL1 | C22 | H38 | C17 | 123.4° | 120.0° |
| CL1 | C22 | H39 | C17 | 123.5° | 120.0° |
| H38 | C22 | H39 | C17 | 118.3° | 120.0° |
