PRD_001092
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | C12 | sing | 1.54Å | 1.53Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | O2 | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.55Å | 1.47Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | C15 | sing | 1.47Å | 1.43Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | C20 | sing | 1.51Å | 1.51Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | N4 | sing | 1.46Å | 1.47Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| N4 | C19 | sing | 1.37Å | 1.42Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| C19 | N5 | sing | 1.33Å | 1.35Å | |
| C19 | N6 | doub | 1.33Å | 1.31Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| N6 | H29 | sing | 0.97Å | 1.00Å | |
| N6 | H30 | sing | 0.97Å | 1.00Å | |
| C20 | O3 | doub | 1.21Å | 1.26Å | |
| N7 | C21 | sing | 1.47Å | 1.47Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.51Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | O4 | doub | 1.21Å | 1.24Å | |
| C23 | S1 | sing | 1.81Å | 1.79Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| S1 | H35 | sing | 1.35Å | 1.30Å | |
| N8 | H36 | sing | 0.97Å | 1.00Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.35Å | 1.35Å | |
| C11 | N3 | sing | 1.35Å | 1.34Å | |
| C20 | N7 | sing | 1.35Å | 1.34Å | |
| C22 | N8 | sing | 1.35Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 98.7° | 109.5° |
| N1 | C1 | C3 | 111.4° | 109.5° |
| N1 | C1 | H3 | 111.2° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 113.0° | 109.5° |
| C2 | C1 | H3 | 111.4° | 109.5° |
| C1 | C2 | O1 | 118.7° | 120.0° |
| C1 | C2 | N2 | 118.6° | 120.0° |
| C3 | C1 | H3 | 110.6° | 109.5° |
| C1 | C3 | C4 | 114.8° | 109.4° |
| C1 | C3 | H4 | 108.1° | 109.5° |
| C1 | C3 | H5 | 108.1° | 109.5° |
| O1 | C2 | N2 | 122.7° | 119.9° |
| C4 | C3 | H4 | 108.1° | 109.4° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | C6 | 118.5° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C5 | C4 | C6 | 120.5° | 120.0° |
| C4 | C5 | C7 | 118.9° | 120.0° |
| C4 | C5 | H6 | 120.6° | 120.0° |
| C4 | C6 | C8 | 120.5° | 120.0° |
| C4 | C6 | H7 | 119.8° | 120.0° |
| C7 | C5 | H6 | 120.5° | 120.0° |
| C5 | C7 | C9 | 121.2° | 120.0° |
| C5 | C7 | H8 | 119.4° | 120.0° |
| C8 | C6 | H7 | 119.8° | 120.0° |
| C6 | C8 | C9 | 118.9° | 120.0° |
| C6 | C8 | H9 | 120.6° | 120.0° |
| C9 | C7 | H8 | 119.4° | 120.0° |
| C7 | C9 | C8 | 120.1° | 120.0° |
| C7 | C9 | H10 | 120.0° | 120.0° |
| C9 | C8 | H9 | 120.6° | 120.0° |
| C8 | C9 | H10 | 119.9° | 120.0° |
| C10 | N2 | C14 | 112.3° | 108.7° |
| N2 | C10 | C11 | 111.7° | 109.9° |
| N2 | C10 | C12 | 103.4° | 107.3° |
| N2 | C10 | H11 | 111.6° | 109.9° |
| C10 | N2 | C2 | 122.5° | 125.7° |
| N2 | C14 | C13 | 102.6° | 104.7° |
| N2 | C14 | H16 | 111.2° | 110.4° |
| N2 | C14 | H17 | 111.2° | 110.3° |
| C14 | N2 | C2 | 125.0° | 125.6° |
| C11 | C10 | C12 | 108.3° | 109.9° |
| C11 | C10 | H11 | 110.8° | 109.8° |
| C10 | C11 | O2 | 118.3° | 120.0° |
| C10 | C11 | N3 | 117.5° | 120.0° |
| C12 | C10 | H11 | 110.7° | 110.0° |
| C10 | C12 | C13 | 105.0° | 102.9° |
| C10 | C12 | H12 | 110.6° | 110.7° |
| C10 | C12 | H13 | 110.6° | 110.7° |
| O2 | C11 | N3 | 124.2° | 120.1° |
| C13 | C12 | H12 | 110.6° | 110.8° |
| C13 | C12 | H13 | 110.6° | 110.7° |
| C12 | C13 | C14 | 107.0° | 101.5° |
| C12 | C13 | H14 | 110.1° | 111.0° |
| C12 | C13 | H15 | 110.1° | 111.0° |
| H12 | C12 | H13 | 109.5° | 110.8° |
| C14 | C13 | H14 | 110.1° | 111.2° |
| C14 | C13 | H15 | 110.1° | 110.9° |
| C13 | C14 | H16 | 111.1° | 110.6° |
| C13 | C14 | H17 | 111.2° | 110.3° |
| H14 | C13 | H15 | 109.5° | 110.9° |
| H16 | C14 | H17 | 109.5° | 110.4° |
| C15 | N3 | H18 | 118.7° | 120.0° |
| N3 | C15 | C16 | 112.9° | 109.4° |
| N3 | C15 | C20 | 111.6° | 109.5° |
| N3 | C15 | H19 | 107.9° | 109.5° |
| C15 | N3 | C11 | 122.6° | 119.9° |
| H18 | N3 | C11 | 118.7° | 120.0° |
| C16 | C15 | C20 | 110.3° | 109.5° |
| C16 | C15 | H19 | 106.9° | 109.5° |
| C15 | C16 | C17 | 116.1° | 109.5° |
| C15 | C16 | H20 | 107.8° | 109.4° |
| C15 | C16 | H21 | 107.8° | 109.5° |
| C20 | C15 | H19 | 106.9° | 109.5° |
| C15 | C20 | O3 | 120.1° | 120.0° |
| C15 | C20 | N7 | 116.3° | 120.0° |
| C17 | C16 | H20 | 107.8° | 109.5° |
| C17 | C16 | H21 | 107.8° | 109.5° |
| C16 | C17 | C18 | 115.3° | 109.5° |
| C16 | C17 | H22 | 108.0° | 109.4° |
| C16 | C17 | H23 | 108.0° | 109.5° |
| H20 | C16 | H21 | 109.4° | 109.5° |
| C18 | C17 | H22 | 108.0° | 109.5° |
| C18 | C17 | H23 | 108.0° | 109.5° |
| C17 | C18 | N4 | 113.8° | 109.5° |
| C17 | C18 | H24 | 108.4° | 109.4° |
| C17 | C18 | H25 | 108.4° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| N4 | C18 | H24 | 108.4° | 109.5° |
| N4 | C18 | H25 | 108.4° | 109.5° |
| C18 | N4 | C19 | 118.7° | 120.0° |
| C18 | N4 | H26 | 120.7° | 120.0° |
| H24 | C18 | H25 | 109.5° | 109.4° |
| C19 | N4 | H26 | 120.6° | 120.0° |
| N4 | C19 | N5 | 118.6° | 120.0° |
| N4 | C19 | N6 | 119.5° | 120.0° |
| N5 | C19 | N6 | 120.0° | 120.0° |
| C19 | N5 | H27 | 120.0° | 120.0° |
| C19 | N5 | H28 | 120.0° | 120.0° |
| C19 | N6 | H29 | 120.0° | 120.0° |
| C19 | N6 | H30 | 120.0° | 120.0° |
| H27 | N5 | H28 | 120.0° | 120.0° |
| H29 | N6 | H30 | 120.0° | 120.0° |
| O3 | C20 | N7 | 123.6° | 120.0° |
| C21 | N7 | H31 | 118.5° | 120.0° |
| N7 | C21 | C22 | 110.2° | 109.4° |
| N7 | C21 | C23 | 111.2° | 109.5° |
| N7 | C21 | H32 | 106.8° | 109.5° |
| C21 | N7 | C20 | 123.0° | 120.0° |
| H31 | N7 | C20 | 118.5° | 120.0° |
| C22 | C21 | C23 | 115.5° | 109.5° |
| C22 | C21 | H32 | 106.2° | 109.5° |
| C21 | C22 | O4 | 121.6° | 120.0° |
| C21 | C22 | N8 | 119.1° | 120.0° |
| C23 | C21 | H32 | 106.4° | 109.5° |
| C21 | C23 | S1 | 121.6° | 109.5° |
| C21 | C23 | H33 | 106.4° | 109.4° |
| C21 | C23 | H34 | 106.4° | 109.4° |
| O4 | C22 | N8 | 118.9° | 120.0° |
| S1 | C23 | H33 | 106.4° | 109.5° |
| S1 | C23 | H34 | 106.4° | 109.5° |
| C23 | S1 | H35 | 102.0° | 103.0° |
| H33 | C23 | H34 | 109.5° | 109.4° |
| H36 | N8 | H37 | 120.0° | 120.1° |
| H36 | N8 | C22 | 120.0° | 119.9° |
| H37 | N8 | C22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 117.8° | 120.0° |
| N1 | C1 | C2 | H3 | 116.9° | 120.0° |
| N1 | C1 | C3 | H3 | 124.2° | 120.0° |
| N1 | C1 | C2 | O1 | 46.1° | 20.0° |
| N1 | C1 | C3 | C4 | 174.0° | 65.0° |
| N1 | C1 | C3 | H4 | 53.2° | 175.0° |
| N1 | C1 | C3 | H5 | 65.2° | 55.0° |
| N1 | C1 | C2 | N2 | 132.7° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 61.0° | 60.0° |
| H1 | N1 | C1 | H3 | 62.9° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 63.9° |
| H2 | N1 | C1 | C3 | 59.0° | 176.1° |
| H2 | N1 | C1 | H3 | 177.0° | 56.0° |
| C2 | C1 | C3 | H3 | 125.7° | 120.0° |
| C1 | C2 | O1 | N2 | 178.7° | 180.0° |
| C2 | C1 | C3 | C4 | 63.9° | 175.0° |
| C2 | C1 | C3 | H4 | 56.9° | 55.1° |
| C2 | C1 | C3 | H5 | 175.3° | 65.0° |
| C1 | C2 | N2 | C10 | 177.4° | 180.0° |
| C1 | C2 | N2 | C14 | 3.2° | 0.3° |
| C3 | C1 | C2 | O1 | 71.7° | 100.0° |
| C1 | C3 | C4 | H4 | 120.8° | 119.9° |
| C1 | C3 | C4 | H5 | 120.8° | 120.0° |
| C1 | C3 | H4 | H5 | 117.6° | 120.0° |
| C1 | C3 | C4 | C5 | 110.1° | 90.0° |
| C1 | C3 | C4 | C6 | 65.2° | 90.3° |
| C3 | C1 | C2 | N2 | 109.5° | 80.0° |
| H3 | C1 | C2 | O1 | 163.0° | 140.0° |
| H3 | C1 | C3 | C4 | 61.7° | 55.0° |
| H3 | C1 | C3 | H4 | 177.5° | 65.0° |
| H3 | C1 | C3 | H5 | 59.0° | 175.0° |
| H3 | C1 | C2 | N2 | 15.7° | 40.1° |
| O1 | C2 | N2 | C10 | 1.3° | 0.1° |
| O1 | C2 | N2 | C14 | 175.5° | 179.7° |
| C4 | C3 | H4 | H5 | 117.5° | 120.1° |
| C3 | C4 | C5 | C6 | 175.2° | 179.7° |
| C3 | C4 | C5 | C7 | 176.5° | 180.0° |
| C3 | C4 | C5 | H6 | 3.5° | 0.1° |
| C3 | C4 | C6 | C8 | 177.0° | 179.9° |
| C3 | C4 | C6 | H7 | 3.1° | 0.0° |
| H4 | C3 | C4 | C5 | 10.7° | 29.9° |
| H4 | C3 | C4 | C6 | 174.0° | 149.8° |
| H5 | C3 | C4 | C5 | 129.1° | 150.0° |
| H5 | C3 | C4 | C6 | 55.6° | 29.7° |
| C4 | C5 | C7 | H6 | 180.0° | 180.0° |
| C5 | C4 | C6 | C8 | 1.6° | 0.3° |
| C5 | C4 | C6 | H7 | 178.4° | 179.6° |
| C4 | C5 | C7 | C9 | 1.3° | 0.0° |
| C4 | C5 | C7 | H8 | 178.7° | 179.9° |
| C6 | C4 | C5 | C7 | 1.2° | 0.3° |
| C6 | C4 | C5 | H6 | 178.8° | 179.8° |
| C4 | C6 | C8 | H7 | 180.0° | 179.9° |
| C4 | C6 | C8 | C9 | 2.0° | 0.0° |
| C4 | C6 | C8 | H9 | 178.0° | 180.0° |
| C5 | C7 | C9 | H8 | 180.0° | 180.0° |
| C5 | C7 | C9 | C8 | 1.7° | 0.3° |
| C5 | C7 | C9 | H10 | 178.3° | 180.0° |
| H6 | C5 | C7 | C9 | 178.7° | 180.0° |
| H6 | C5 | C7 | H8 | 1.3° | 0.0° |
| C6 | C8 | C9 | C7 | 2.0° | 0.3° |
| C6 | C8 | C9 | H9 | 180.0° | 180.0° |
| C6 | C8 | C9 | H10 | 178.0° | 179.9° |
| H7 | C6 | C8 | C9 | 178.0° | 179.9° |
| H7 | C6 | C8 | H9 | 1.9° | 0.1° |
| C7 | C9 | C8 | H10 | 180.0° | 179.8° |
| C7 | C9 | C8 | H9 | 178.0° | 179.7° |
| H8 | C7 | C9 | C8 | 178.3° | 179.8° |
| H8 | C7 | C9 | H10 | 1.7° | 0.0° |
| H9 | C8 | C9 | H10 | 2.0° | 0.1° |
| C10 | N2 | C14 | C2 | 174.7° | 179.8° |
| N2 | C10 | C11 | C12 | 113.3° | 117.8° |
| N2 | C10 | C11 | H11 | 125.1° | 121.0° |
| N2 | C10 | C12 | H11 | 119.6° | 119.5° |
| N2 | C10 | C11 | O2 | 39.3° | 0.0° |
| N2 | C10 | C12 | C13 | 25.6° | 22.2° |
| N2 | C10 | C12 | H12 | 93.6° | 140.6° |
| N2 | C10 | C12 | H13 | 145.0° | 96.1° |
| C10 | N2 | C14 | C13 | 8.8° | 24.5° |
| C10 | N2 | C14 | H16 | 127.7° | 94.5° |
| C10 | N2 | C14 | H17 | 110.1° | 143.2° |
| N2 | C10 | C11 | N3 | 140.0° | 180.0° |
| C14 | N2 | C10 | C11 | 126.4° | 120.7° |
| C14 | N2 | C10 | C12 | 10.1° | 1.3° |
| C14 | N2 | C10 | H11 | 109.0° | 118.3° |
| N2 | C14 | C13 | C12 | 25.4° | 37.3° |
| N2 | C14 | C13 | H16 | 118.9° | 118.9° |
| N2 | C14 | C13 | H17 | 118.9° | 118.7° |
| N2 | C14 | C13 | H14 | 145.0° | 80.8° |
| N2 | C14 | C13 | H15 | 94.3° | 155.3° |
| N2 | C14 | H16 | H17 | 123.2° | 122.2° |
| C11 | C10 | C12 | H11 | 121.7° | 121.0° |
| C10 | C11 | O2 | N3 | 179.3° | 180.0° |
| C11 | C10 | C12 | C13 | 144.3° | 97.2° |
| C11 | C10 | C12 | H12 | 25.1° | 21.2° |
| C11 | C10 | C12 | H13 | 96.3° | 144.4° |
| C10 | C11 | N3 | C15 | 174.8° | 180.0° |
| C10 | C11 | N3 | H18 | 5.2° | 0.0° |
| C11 | C10 | N2 | C2 | 48.5° | 59.5° |
| C12 | C10 | C11 | O2 | 74.0° | 117.8° |
| C10 | C12 | C13 | H12 | 119.3° | 118.4° |
| C10 | C12 | C13 | H13 | 119.3° | 118.3° |
| C10 | C12 | H12 | H13 | 122.1° | 123.2° |
| C10 | C12 | C13 | C14 | 32.2° | 35.7° |
| C10 | C12 | C13 | H14 | 151.8° | 82.6° |
| C10 | C12 | C13 | H15 | 87.5° | 153.6° |
| C12 | C10 | N2 | C2 | 164.8° | 179.0° |
| C12 | C10 | C11 | N3 | 106.7° | 62.2° |
| H11 | C10 | C11 | O2 | 164.4° | 121.0° |
| H11 | C10 | C12 | C13 | 94.0° | 141.7° |
| H11 | C10 | C12 | H12 | 146.8° | 99.9° |
| H11 | C10 | C12 | H13 | 25.3° | 23.4° |
| H11 | C10 | N2 | C2 | 76.2° | 61.5° |
| H11 | C10 | C11 | N3 | 15.0° | 59.0° |
| O2 | C11 | N3 | C15 | 6.0° | 0.0° |
| O2 | C11 | N3 | H18 | 174.0° | 180.0° |
| C13 | C12 | H12 | H13 | 122.1° | 123.3° |
| C12 | C13 | C14 | H14 | 119.6° | 118.1° |
| C12 | C13 | C14 | H15 | 119.6° | 118.0° |
| C12 | C13 | H14 | H15 | 121.2° | 123.9° |
| C12 | C13 | C14 | H16 | 144.3° | 81.6° |
| C12 | C13 | C14 | H17 | 93.5° | 156.1° |
| H12 | C12 | C13 | C14 | 87.1° | 154.0° |
| H12 | C12 | C13 | H14 | 32.5° | 35.8° |
| H12 | C12 | C13 | H15 | 153.3° | 88.1° |
| H13 | C12 | C13 | C14 | 151.4° | 82.7° |
| H13 | C12 | C13 | H14 | 88.9° | 159.1° |
| H13 | C12 | C13 | H15 | 31.8° | 35.2° |
| C14 | C13 | H14 | H15 | 121.2° | 123.9° |
| C13 | C14 | H16 | H17 | 123.2° | 122.3° |
| C13 | C14 | N2 | C2 | 176.5° | 155.8° |
| H14 | C13 | C14 | H16 | 96.1° | 160.3° |
| H14 | C13 | C14 | H17 | 26.1° | 37.9° |
| H15 | C13 | C14 | H16 | 24.7° | 36.4° |
| H15 | C13 | C14 | H17 | 146.8° | 86.0° |
| H16 | C14 | N2 | C2 | 57.6° | 85.2° |
| H17 | C14 | N2 | C2 | 64.6° | 37.1° |
| C15 | N3 | H18 | C11 | 180.0° | 180.0° |
| N3 | C15 | C16 | C20 | 125.6° | 120.0° |
| N3 | C15 | C16 | H19 | 118.5° | 120.0° |
| N3 | C15 | C20 | H19 | 117.8° | 120.0° |
| N3 | C15 | C16 | C17 | 145.4° | 65.0° |
| N3 | C15 | C16 | H20 | 93.7° | 175.0° |
| N3 | C15 | C16 | H21 | 24.4° | 55.0° |
| N3 | C15 | C20 | O3 | 127.3° | 0.0° |
| N3 | C15 | C20 | N7 | 52.8° | 180.0° |
| H18 | N3 | C15 | C16 | 90.1° | 25.0° |
| H18 | N3 | C15 | C20 | 145.1° | 95.0° |
| H18 | N3 | C15 | H19 | 27.9° | 145.0° |
| C16 | C15 | C20 | H19 | 115.9° | 120.1° |
| C15 | C16 | C17 | H20 | 121.0° | 119.9° |
| C15 | C16 | C17 | H21 | 121.0° | 120.0° |
| C15 | C16 | H20 | H21 | 117.0° | 120.0° |
| C15 | C16 | C17 | C18 | 150.7° | 180.0° |
| C15 | C16 | C17 | H22 | 29.8° | 60.0° |
| C15 | C16 | C17 | H23 | 88.5° | 60.0° |
| C16 | C15 | C20 | O3 | 1.0° | 119.9° |
| C16 | C15 | N3 | C11 | 90.0° | 155.0° |
| C16 | C15 | C20 | N7 | 179.1° | 60.0° |
| C20 | C15 | C16 | C17 | 89.0° | 175.0° |
| C20 | C15 | C16 | H20 | 31.9° | 55.0° |
| C20 | C15 | C16 | H21 | 150.0° | 65.0° |
| C15 | C20 | O3 | N7 | 179.9° | 179.9° |
| C15 | C20 | N7 | C21 | 176.6° | 179.9° |
| C15 | C20 | N7 | H31 | 3.4° | 0.0° |
| C20 | C15 | N3 | C11 | 34.9° | 85.0° |
| H19 | C15 | C16 | C17 | 26.8° | 55.0° |
| H19 | C15 | C16 | H20 | 147.8° | 65.0° |
| H19 | C15 | C16 | H21 | 94.1° | 175.0° |
| H19 | C15 | C20 | O3 | 114.9° | 120.0° |
| H19 | C15 | N3 | C11 | 152.1° | 35.0° |
| H19 | C15 | C20 | N7 | 65.0° | 60.1° |
| C17 | C16 | H20 | H21 | 117.0° | 120.1° |
| C16 | C17 | C18 | H22 | 120.9° | 119.9° |
| C16 | C17 | C18 | H23 | 120.8° | 120.0° |
| C16 | C17 | H22 | H23 | 117.4° | 120.0° |
| C16 | C17 | C18 | N4 | 56.1° | 180.0° |
| C16 | C17 | C18 | H24 | 64.5° | 60.0° |
| C16 | C17 | C18 | H25 | 176.7° | 60.0° |
| H20 | C16 | C17 | C18 | 88.4° | 60.1° |
| H20 | C16 | C17 | H22 | 150.8° | 179.9° |
| H20 | C16 | C17 | H23 | 32.5° | 59.9° |
| H21 | C16 | C17 | C18 | 29.7° | 60.0° |
| H21 | C16 | C17 | H22 | 91.2° | 60.0° |
| H21 | C16 | C17 | H23 | 150.5° | 180.0° |
| C18 | C17 | H22 | H23 | 117.3° | 120.0° |
| C17 | C18 | N4 | H24 | 120.6° | 120.0° |
| C17 | C18 | N4 | H25 | 120.7° | 120.1° |
| C17 | C18 | H24 | H25 | 118.0° | 120.0° |
| C17 | C18 | N4 | C19 | 164.6° | 180.0° |
| C17 | C18 | N4 | H26 | 15.4° | 0.0° |
| H22 | C17 | C18 | N4 | 177.0° | 60.0° |
| H22 | C17 | C18 | H24 | 56.3° | 180.0° |
| H22 | C17 | C18 | H25 | 62.4° | 60.0° |
| H23 | C17 | C18 | N4 | 64.7° | 60.0° |
| H23 | C17 | C18 | H24 | 174.6° | 60.0° |
| H23 | C17 | C18 | H25 | 55.9° | 180.0° |
| N4 | C18 | H24 | H25 | 118.0° | 120.0° |
| C18 | N4 | C19 | H26 | 180.0° | 180.0° |
| C18 | N4 | C19 | N5 | 179.9° | 0.0° |
| C18 | N4 | C19 | N6 | 15.3° | 180.0° |
| H24 | C18 | N4 | C19 | 74.8° | 60.0° |
| H24 | C18 | N4 | H26 | 105.3° | 120.0° |
| H25 | C18 | N4 | C19 | 44.0° | 60.0° |
| H25 | C18 | N4 | H26 | 136.0° | 120.1° |
| N4 | C19 | N5 | N6 | 164.5° | 180.0° |
| N4 | C19 | N5 | H27 | 164.5° | 0.0° |
| N4 | C19 | N5 | H28 | 15.5° | 179.9° |
| N4 | C19 | N6 | H29 | 164.4° | 180.0° |
| N4 | C19 | N6 | H30 | 15.6° | 0.0° |
| H26 | N4 | C19 | N5 | 0.1° | 180.0° |
| H26 | N4 | C19 | N6 | 164.7° | 0.0° |
| C19 | N5 | H27 | H28 | 180.0° | 179.9° |
| N5 | C19 | N6 | H29 | 0.0° | 0.0° |
| N5 | C19 | N6 | H30 | 180.0° | 180.0° |
| N6 | C19 | N5 | H27 | 0.0° | 180.0° |
| N6 | C19 | N5 | H28 | 180.0° | 0.1° |
| C19 | N6 | H29 | H30 | 180.0° | 180.0° |
| O3 | C20 | N7 | C21 | 3.5° | 0.0° |
| O3 | C20 | N7 | H31 | 176.5° | 180.0° |
| C21 | N7 | H31 | C20 | 180.0° | 180.0° |
| N7 | C21 | C22 | C23 | 127.1° | 120.0° |
| N7 | C21 | C22 | H32 | 115.3° | 120.0° |
| N7 | C21 | C23 | H32 | 115.9° | 120.0° |
| N7 | C21 | C22 | O4 | 5.2° | 0.0° |
| N7 | C21 | C23 | S1 | 175.0° | 60.0° |
| N7 | C21 | C23 | H33 | 53.3° | 60.0° |
| N7 | C21 | C23 | H34 | 63.3° | 179.9° |
| N7 | C21 | C22 | N8 | 177.9° | 180.0° |
| H31 | N7 | C21 | C22 | 108.5° | 95.0° |
| H31 | N7 | C21 | C23 | 122.1° | 25.0° |
| H31 | N7 | C21 | H32 | 6.4° | 145.0° |
| C22 | C21 | C23 | H32 | 117.5° | 120.0° |
| C21 | C22 | O4 | N8 | 172.8° | 179.9° |
| C22 | C21 | C23 | S1 | 58.5° | 180.0° |
| C22 | C21 | C23 | H33 | 179.8° | 60.0° |
| C22 | C21 | C23 | H34 | 63.2° | 60.0° |
| C21 | C22 | N8 | H36 | 173.0° | 0.0° |
| C21 | C22 | N8 | H37 | 7.1° | 180.0° |
| C22 | C21 | N7 | C20 | 71.5° | 85.0° |
| C23 | C21 | C22 | O4 | 132.3° | 120.0° |
| C21 | C23 | S1 | H33 | 121.7° | 120.0° |
| C21 | C23 | S1 | H34 | 121.7° | 120.0° |
| C21 | C23 | H33 | H34 | 114.5° | 119.9° |
| C21 | C23 | S1 | H35 | 180.0° | 180.0° |
| C23 | C21 | N7 | C20 | 57.9° | 155.0° |
| C23 | C21 | C22 | N8 | 55.0° | 60.0° |
| H32 | C21 | C22 | O4 | 110.1° | 119.9° |
| H32 | C21 | C23 | S1 | 59.0° | 60.0° |
| H32 | C21 | C23 | H33 | 62.7° | 180.0° |
| H32 | C21 | C23 | H34 | 179.3° | 60.0° |
| H32 | C21 | N7 | C20 | 173.6° | 35.0° |
| H32 | C21 | C22 | N8 | 62.6° | 60.0° |
| O4 | C22 | N8 | H36 | 0.0° | 180.0° |
| O4 | C22 | N8 | H37 | 180.0° | 0.1° |
| S1 | C23 | H33 | H34 | 114.6° | 120.1° |
| H33 | C23 | S1 | H35 | 58.3° | 60.0° |
| H34 | C23 | S1 | H35 | 58.3° | 60.0° |
| H36 | N8 | H37 | C22 | 180.0° | 179.9° |
