PRD_000823
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C6 | sing | 1.51Å | 1.54Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | O2 | doub | 1.21Å | 1.21Å | |
| O4 | C20 | doub | 1.21Å | 1.21Å | |
| C19 | N3 | sing | 1.47Å | 1.48Å | |
| C19 | C16 | sing | 1.55Å | 1.52Å | |
| N3 | C18 | sing | 1.47Å | 1.50Å | |
| C20 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | sing | 1.54Å | 1.52Å | |
| C16 | C17 | sing | 1.55Å | 1.51Å | |
| C16 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C9 | sing | 1.35Å | 1.37Å | |
| C9 | N2 | doub | 1.32Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.39Å | Aromatic |
| C13 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| BR1 | C12 | sing | 1.89Å | 1.88Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | C24 | doub | 1.31Å | 1.33Å | |
| C24 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| O5 | C26 | doub | 1.21Å | 1.21Å | |
| C21 | C26 | sing | 1.51Å | 1.51Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | N4 | sing | 1.46Å | 1.48Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H28 | sing | 1.08Å | 1.08Å | |
| O6 | S1 | doub | 1.42Å | 1.44Å | |
| N5 | S1 | sing | 1.66Å | 1.64Å | |
| S1 | O7 | doub | 1.42Å | 1.44Å | |
| S1 | C27 | sing | 1.81Å | 1.80Å | |
| C27 | C29 | sing | 1.53Å | 1.51Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C29 | C28 | sing | 1.53Å | 1.50Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C6 | N3 | sing | 1.35Å | 1.41Å | |
| C20 | N4 | sing | 1.35Å | 1.39Å | |
| C26 | N5 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 118.0° | 120.0° |
| C1 | C2 | C3 | 113.8° | 109.5° |
| C1 | C2 | H1 | 108.4° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C2 | C1 | N1 | 122.4° | 120.0° |
| O1 | C1 | N1 | 119.6° | 120.0° |
| C3 | C2 | H1 | 108.3° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H3 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C4 | N1 | H6 | 118.8° | 120.0° |
| N1 | C4 | C5 | 109.4° | 109.4° |
| N1 | C4 | C6 | 112.5° | 109.5° |
| N1 | C4 | H7 | 108.8° | 109.5° |
| C4 | N1 | C1 | 122.4° | 120.0° |
| H6 | N1 | C1 | 118.8° | 120.0° |
| C5 | C4 | C6 | 110.2° | 109.5° |
| C5 | C4 | H7 | 108.0° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.4° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C6 | C4 | H7 | 107.9° | 109.5° |
| C4 | C6 | O2 | 116.9° | 120.0° |
| C4 | C6 | N3 | 124.4° | 120.0° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H8 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| O2 | C6 | N3 | 118.7° | 120.0° |
| O4 | C20 | C18 | 119.6° | 120.0° |
| O4 | C20 | N4 | 120.2° | 119.9° |
| N3 | C19 | C16 | 103.7° | 104.8° |
| C19 | N3 | C18 | 106.4° | 108.7° |
| N3 | C19 | H20 | 110.9° | 110.4° |
| N3 | C19 | H21 | 110.9° | 110.4° |
| C19 | N3 | C6 | 127.8° | 125.6° |
| C19 | C16 | C17 | 103.6° | 101.6° |
| C19 | C16 | O3 | 104.9° | 111.0° |
| C19 | C16 | H16 | 111.3° | 111.0° |
| C16 | C19 | H20 | 110.9° | 110.3° |
| C16 | C19 | H21 | 110.9° | 110.4° |
| N3 | C18 | C20 | 107.3° | 110.0° |
| N3 | C18 | C17 | 107.8° | 107.2° |
| N3 | C18 | H19 | 108.3° | 109.9° |
| C18 | N3 | C6 | 125.8° | 125.6° |
| C20 | C18 | C17 | 117.1° | 109.9° |
| C20 | C18 | H19 | 108.1° | 109.9° |
| C18 | C20 | N4 | 120.1° | 120.0° |
| C18 | C17 | C16 | 99.7° | 103.0° |
| C18 | C17 | H17 | 111.8° | 110.7° |
| C18 | C17 | H18 | 111.8° | 110.9° |
| C17 | C18 | H19 | 108.0° | 109.9° |
| C17 | C16 | O3 | 112.3° | 111.1° |
| C17 | C16 | H16 | 111.4° | 111.0° |
| C16 | C17 | H17 | 111.8° | 110.7° |
| C16 | C17 | H18 | 111.9° | 110.7° |
| C16 | O3 | C9 | 127.8° | 117.0° |
| O3 | C16 | H16 | 112.8° | 110.9° |
| O3 | C9 | N2 | 120.4° | 120.1° |
| O3 | C9 | C11 | 119.8° | 120.1° |
| N2 | C9 | C11 | 119.8° | 119.8° |
| C9 | N2 | C7 | 120.6° | 122.7° |
| C9 | C11 | C13 | 121.1° | 122.1° |
| C9 | C11 | C10 | 119.5° | 118.5° |
| N2 | C7 | C8 | 119.8° | 122.0° |
| N2 | C7 | H11 | 120.1° | 119.0° |
| C11 | C13 | C12 | 120.0° | 119.6° |
| C13 | C11 | C10 | 119.4° | 119.4° |
| C11 | C13 | H13 | 120.0° | 120.2° |
| C13 | C12 | BR1 | 120.0° | 119.5° |
| C13 | C12 | C14 | 120.7° | 121.0° |
| C12 | C13 | H13 | 120.0° | 120.2° |
| C11 | C10 | C8 | 120.5° | 118.3° |
| C11 | C10 | C15 | 120.3° | 119.5° |
| BR1 | C12 | C14 | 119.4° | 119.5° |
| C7 | C8 | C10 | 119.8° | 118.8° |
| C8 | C7 | H11 | 120.1° | 119.0° |
| C7 | C8 | H12 | 120.1° | 120.6° |
| C12 | C14 | C15 | 119.5° | 120.9° |
| C12 | C14 | H14 | 120.3° | 119.5° |
| C8 | C10 | C15 | 119.2° | 122.2° |
| C10 | C8 | H12 | 120.1° | 120.6° |
| C10 | C15 | C14 | 120.2° | 119.6° |
| C10 | C15 | H15 | 119.9° | 120.2° |
| C15 | C14 | H14 | 120.3° | 119.5° |
| C14 | C15 | H15 | 119.9° | 120.2° |
| H17 | C17 | H18 | 109.5° | 110.7° |
| H20 | C19 | H21 | 109.4° | 110.4° |
| C25 | C24 | C22 | 116.9° | 120.0° |
| C25 | C24 | H26 | 121.5° | 120.0° |
| C24 | C25 | H27 | 120.0° | 120.0° |
| C24 | C25 | H28 | 120.0° | 120.0° |
| C24 | C22 | C21 | 122.3° | 117.5° |
| C24 | C22 | C23 | 122.4° | 117.5° |
| C24 | C22 | H23 | 114.3° | 115.6° |
| C22 | C24 | H26 | 121.5° | 120.0° |
| C21 | C22 | C23 | 59.8° | 60.0° |
| C22 | C21 | C26 | 123.4° | 117.5° |
| C22 | C21 | C23 | 59.8° | 60.0° |
| C22 | C21 | N4 | 117.2° | 117.5° |
| C21 | C22 | H23 | 113.6° | 117.5° |
| C22 | C23 | C21 | 60.4° | 60.0° |
| C23 | C22 | H23 | 113.7° | 117.5° |
| C22 | C23 | H24 | 119.9° | 117.5° |
| C22 | C23 | H25 | 119.9° | 117.5° |
| O5 | C26 | C21 | 117.5° | 120.0° |
| O5 | C26 | N5 | 117.3° | 120.0° |
| C26 | C21 | C23 | 121.4° | 117.5° |
| C26 | C21 | N4 | 106.9° | 115.5° |
| C21 | C26 | N5 | 125.3° | 120.0° |
| C23 | C21 | N4 | 122.3° | 117.5° |
| C21 | C23 | H24 | 119.9° | 117.6° |
| C21 | C23 | H25 | 119.9° | 117.5° |
| C21 | N4 | H22 | 118.1° | 120.0° |
| C21 | N4 | C20 | 123.8° | 120.0° |
| H22 | N4 | C20 | 118.1° | 119.9° |
| H24 | C23 | H25 | 109.5° | 115.5° |
| H27 | C25 | H28 | 120.0° | 120.0° |
| O6 | S1 | N5 | 110.5° | 104.3° |
| O6 | S1 | O7 | 108.4° | 121.1° |
| O6 | S1 | C27 | 111.4° | 110.6° |
| N5 | S1 | O7 | 109.1° | 104.3° |
| N5 | S1 | C27 | 109.1° | 104.4° |
| S1 | N5 | H29 | 118.0° | 120.0° |
| S1 | N5 | C26 | 124.0° | 120.0° |
| O7 | S1 | C27 | 108.3° | 110.6° |
| S1 | C27 | C29 | 123.2° | 117.5° |
| S1 | C27 | C28 | 119.5° | 117.5° |
| S1 | C27 | H30 | 112.3° | 115.6° |
| C29 | C27 | C28 | 58.8° | 60.0° |
| C27 | C29 | C28 | 62.0° | 60.0° |
| C29 | C27 | H30 | 117.0° | 117.5° |
| C27 | C29 | H33 | 119.6° | 117.5° |
| C27 | C29 | H34 | 119.7° | 117.5° |
| C27 | C28 | C29 | 59.2° | 60.0° |
| C28 | C27 | H30 | 116.2° | 117.5° |
| C27 | C28 | H31 | 120.1° | 117.5° |
| C27 | C28 | H32 | 120.1° | 117.5° |
| C29 | C28 | H31 | 120.1° | 117.5° |
| C29 | C28 | H32 | 120.1° | 117.6° |
| C28 | C29 | H33 | 119.6° | 117.4° |
| C28 | C29 | H34 | 119.7° | 117.6° |
| H29 | N5 | C26 | 118.0° | 120.0° |
| H31 | C28 | H32 | 109.4° | 115.6° |
| H33 | C29 | H34 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 179.8° | 179.7° |
| C1 | C2 | C3 | H1 | 120.6° | 120.0° |
| C1 | C2 | C3 | H2 | 120.6° | 120.0° |
| C1 | C2 | H1 | H2 | 118.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H4 | 60.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | N1 | C4 | 179.1° | 180.0° |
| C2 | C1 | N1 | H6 | 0.9° | 0.1° |
| O1 | C1 | C2 | C3 | 161.5° | 0.0° |
| O1 | C1 | C2 | H1 | 40.9° | 120.0° |
| O1 | C1 | C2 | H2 | 77.9° | 120.0° |
| O1 | C1 | N1 | C4 | 0.8° | 0.3° |
| O1 | C1 | N1 | H6 | 179.2° | 179.7° |
| C3 | C2 | H1 | H2 | 118.0° | 120.0° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C2 | C3 | H3 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | N1 | 18.7° | 179.7° |
| H1 | C2 | C3 | H3 | 59.4° | 60.0° |
| H1 | C2 | C3 | H4 | 179.4° | 180.0° |
| H1 | C2 | C3 | H5 | 60.6° | 60.0° |
| H1 | C2 | C1 | N1 | 139.3° | 60.3° |
| H2 | C2 | C3 | H3 | 59.4° | 60.0° |
| H2 | C2 | C3 | H4 | 60.6° | 60.0° |
| H2 | C2 | C3 | H5 | 179.4° | 180.0° |
| H2 | C2 | C1 | N1 | 101.9° | 59.7° |
| H3 | C3 | H4 | H5 | 120.0° | 119.9° |
| C4 | N1 | H6 | C1 | 180.0° | 180.0° |
| N1 | C4 | C5 | C6 | 124.1° | 120.0° |
| N1 | C4 | C5 | H7 | 118.2° | 120.0° |
| N1 | C4 | C6 | H7 | 120.0° | 120.0° |
| N1 | C4 | C5 | H8 | 180.0° | 180.0° |
| N1 | C4 | C5 | H9 | 60.0° | 60.0° |
| N1 | C4 | C5 | H10 | 60.0° | 60.0° |
| N1 | C4 | C6 | O2 | 42.5° | 0.0° |
| N1 | C4 | C6 | N3 | 137.1° | 180.0° |
| H6 | N1 | C4 | C5 | 18.7° | 95.0° |
| H6 | N1 | C4 | C6 | 104.0° | 25.0° |
| H6 | N1 | C4 | H7 | 136.5° | 145.0° |
| C5 | C4 | C6 | H7 | 117.7° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H10 | 120.0° | 120.1° |
| C4 | C5 | H9 | H10 | 120.0° | 120.1° |
| C5 | C4 | C6 | O2 | 79.8° | 120.0° |
| C5 | C4 | N1 | C1 | 161.3° | 84.9° |
| C5 | C4 | C6 | N3 | 100.6° | 60.0° |
| C6 | C4 | C5 | H8 | 55.9° | 60.0° |
| C6 | C4 | C5 | H9 | 64.1° | 60.0° |
| C6 | C4 | C5 | H10 | 175.9° | 180.0° |
| C4 | C6 | O2 | N3 | 179.6° | 180.0° |
| C4 | C6 | N3 | C19 | 0.2° | 0.1° |
| C4 | C6 | N3 | C18 | 179.5° | 180.0° |
| C6 | C4 | N1 | C1 | 75.9° | 155.0° |
| H7 | C4 | C5 | H8 | 61.8° | 60.1° |
| H7 | C4 | C5 | H9 | 178.3° | 180.0° |
| H7 | C4 | C5 | H10 | 58.3° | 60.0° |
| H7 | C4 | C6 | O2 | 162.5° | 120.0° |
| H7 | C4 | N1 | C1 | 43.5° | 35.0° |
| H7 | C4 | C6 | N3 | 17.1° | 60.0° |
| H8 | C5 | H9 | H10 | 120.0° | 120.0° |
| O2 | C6 | N3 | C19 | 179.4° | 179.9° |
| O2 | C6 | N3 | C18 | 0.1° | 0.0° |
| O4 | C20 | C18 | N3 | 46.3° | 17.9° |
| O4 | C20 | C18 | N4 | 177.8° | 180.0° |
| O4 | C20 | C18 | C17 | 74.9° | 100.0° |
| O4 | C20 | C18 | H19 | 162.9° | 139.0° |
| O4 | C20 | N4 | C21 | 5.1° | 4.8° |
| O4 | C20 | N4 | H22 | 174.9° | 175.2° |
| N3 | C19 | C16 | H20 | 119.1° | 118.8° |
| N3 | C19 | C16 | H21 | 119.1° | 118.9° |
| C19 | N3 | C18 | C6 | 179.5° | 180.0° |
| C19 | N3 | C18 | C20 | 132.9° | 120.5° |
| C19 | N3 | C18 | C17 | 5.9° | 1.1° |
| N3 | C19 | C16 | C17 | 40.2° | 37.0° |
| N3 | C19 | C16 | O3 | 77.8° | 155.1° |
| N3 | C19 | C16 | H16 | 160.0° | 81.1° |
| C19 | N3 | C18 | H19 | 110.7° | 118.3° |
| N3 | C19 | H20 | H21 | 122.7° | 122.3° |
| C16 | C19 | N3 | C18 | 20.6° | 24.1° |
| C19 | C16 | C17 | C18 | 42.2° | 35.5° |
| C19 | C16 | C17 | O3 | 112.7° | 118.1° |
| C19 | C16 | C17 | H16 | 119.7° | 118.1° |
| C19 | C16 | O3 | H16 | 121.3° | 123.9° |
| C19 | C16 | O3 | C9 | 159.5° | 97.8° |
| C19 | C16 | C17 | H17 | 76.1° | 82.8° |
| C19 | C16 | C17 | H18 | 160.6° | 154.0° |
| C16 | C19 | H20 | H21 | 122.7° | 122.3° |
| C16 | C19 | N3 | C6 | 159.9° | 155.9° |
| N3 | C18 | C20 | C17 | 121.2° | 117.8° |
| N3 | C18 | C20 | H19 | 116.6° | 121.1° |
| N3 | C18 | C17 | H19 | 116.8° | 119.4° |
| N3 | C18 | C17 | C16 | 29.8° | 22.2° |
| N3 | C18 | C17 | H17 | 88.5° | 96.1° |
| N3 | C18 | C17 | H18 | 148.2° | 140.6° |
| C18 | N3 | C19 | H20 | 139.7° | 142.9° |
| C18 | N3 | C19 | H21 | 98.5° | 94.7° |
| N3 | C18 | C20 | N4 | 131.4° | 162.1° |
| C20 | C18 | C17 | H19 | 122.2° | 121.1° |
| C20 | C18 | C17 | C16 | 150.8° | 97.4° |
| C20 | C18 | C17 | H17 | 32.4° | 144.3° |
| C20 | C18 | C17 | H18 | 90.8° | 21.1° |
| C18 | C20 | N4 | C21 | 172.7° | 175.3° |
| C18 | C20 | N4 | H22 | 7.3° | 4.8° |
| C20 | C18 | N3 | C6 | 46.5° | 59.5° |
| C18 | C17 | C16 | H17 | 118.4° | 118.3° |
| C18 | C17 | C16 | H18 | 118.4° | 118.5° |
| C18 | C17 | C16 | O3 | 70.5° | 153.6° |
| C18 | C17 | C16 | H16 | 162.0° | 82.6° |
| C18 | C17 | H17 | H18 | 124.5° | 123.4° |
| C17 | C18 | N3 | C6 | 173.5° | 179.0° |
| C17 | C18 | C20 | N4 | 107.3° | 80.0° |
| C17 | C16 | O3 | H16 | 126.8° | 123.9° |
| C17 | C16 | O3 | C9 | 88.6° | 150.0° |
| C16 | C17 | H17 | H18 | 124.6° | 123.1° |
| C16 | C17 | C18 | H19 | 87.0° | 141.6° |
| C17 | C16 | C19 | H20 | 159.2° | 155.8° |
| C17 | C16 | C19 | H21 | 78.9° | 81.9° |
| C16 | O3 | C9 | N2 | 10.0° | 0.1° |
| C16 | O3 | C9 | C11 | 170.1° | 180.0° |
| O3 | C16 | C17 | H17 | 171.2° | 35.2° |
| O3 | C16 | C17 | H18 | 47.9° | 87.9° |
| O3 | C16 | C19 | H20 | 41.3° | 86.1° |
| O3 | C16 | C19 | H21 | 163.1° | 36.3° |
| O3 | C9 | N2 | C11 | 179.9° | 180.0° |
| O3 | C9 | N2 | C7 | 179.9° | 180.0° |
| O3 | C9 | C11 | C13 | 0.0° | 0.0° |
| O3 | C9 | C11 | C10 | 179.9° | 179.7° |
| C9 | O3 | C16 | H16 | 38.3° | 26.1° |
| N2 | C9 | C11 | C13 | 179.9° | 179.9° |
| N2 | C9 | C11 | C10 | 0.1° | 0.3° |
| C9 | N2 | C7 | C8 | 0.2° | 0.0° |
| C9 | N2 | C7 | H11 | 179.9° | 179.8° |
| C11 | C9 | N2 | C7 | 0.0° | 0.0° |
| C9 | C11 | C13 | C10 | 180.0° | 179.8° |
| C9 | C11 | C13 | C12 | 180.0° | 180.0° |
| C9 | C11 | C10 | C8 | 0.0° | 0.5° |
| C9 | C11 | C10 | C15 | 179.8° | 180.0° |
| C9 | C11 | C13 | H13 | 0.0° | 0.1° |
| N2 | C7 | C8 | H11 | 180.0° | 179.8° |
| N2 | C7 | C8 | C10 | 0.2° | 0.3° |
| N2 | C7 | C8 | H12 | 179.8° | 179.7° |
| C11 | C13 | C12 | H13 | 180.0° | 180.0° |
| C11 | C13 | C12 | BR1 | 179.9° | 179.7° |
| C11 | C13 | C12 | C14 | 0.1° | 0.5° |
| C13 | C11 | C10 | C8 | 180.0° | 179.7° |
| C13 | C11 | C10 | C15 | 0.1° | 0.3° |
| C12 | C13 | C11 | C10 | 0.0° | 0.3° |
| C13 | C12 | BR1 | C14 | 179.8° | 179.2° |
| C13 | C12 | C14 | C15 | 0.0° | 0.9° |
| C13 | C12 | C14 | H14 | 180.0° | 180.0° |
| C11 | C10 | C8 | C7 | 0.1° | 0.5° |
| C11 | C10 | C8 | C15 | 179.8° | 179.4° |
| C11 | C10 | C15 | C14 | 0.3° | 0.6° |
| C11 | C10 | C8 | H12 | 179.9° | 179.5° |
| C10 | C11 | C13 | H13 | 179.9° | 179.7° |
| C11 | C10 | C15 | H15 | 179.7° | 179.5° |
| BR1 | C12 | C14 | C15 | 179.8° | 180.0° |
| BR1 | C12 | C13 | H13 | 0.0° | 0.3° |
| BR1 | C12 | C14 | H14 | 0.2° | 0.9° |
| C7 | C8 | C10 | H12 | 180.0° | 180.0° |
| C7 | C8 | C10 | C15 | 179.7° | 179.9° |
| C12 | C14 | C15 | C10 | 0.2° | 0.9° |
| C12 | C14 | C15 | H14 | 180.0° | 179.1° |
| C14 | C12 | C13 | H13 | 179.9° | 179.4° |
| C12 | C14 | C15 | H15 | 179.8° | 179.2° |
| C8 | C10 | C15 | C14 | 179.9° | 180.0° |
| C10 | C8 | C7 | H11 | 179.8° | 180.0° |
| C8 | C10 | C15 | H15 | 0.1° | 0.1° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C10 | C8 | H12 | 0.3° | 0.1° |
| C10 | C15 | C14 | H14 | 179.8° | 180.0° |
| H11 | C7 | C8 | H12 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.1° |
| H16 | C16 | C17 | H17 | 43.6° | 159.1° |
| H16 | C16 | C17 | H18 | 79.6° | 36.0° |
| H16 | C16 | C19 | H20 | 81.0° | 37.8° |
| H16 | C16 | C19 | H21 | 40.9° | 160.1° |
| H17 | C17 | C18 | H19 | 154.7° | 23.2° |
| H18 | C17 | C18 | H19 | 31.4° | 100.0° |
| H19 | C18 | N3 | C6 | 69.9° | 61.6° |
| H19 | C18 | C20 | N4 | 14.9° | 41.0° |
| H20 | C19 | N3 | C6 | 40.9° | 37.1° |
| H21 | C19 | N3 | C6 | 81.0° | 85.2° |
| C25 | C24 | C22 | H26 | 180.0° | 179.9° |
| C25 | C24 | C22 | C21 | 127.1° | 119.9° |
| C25 | C24 | C22 | C23 | 160.5° | 171.4° |
| C25 | C24 | C22 | H23 | 16.4° | 25.7° |
| C24 | C25 | H27 | H28 | 180.0° | 179.9° |
| C24 | C22 | C21 | C23 | 111.5° | 107.5° |
| C24 | C22 | C21 | H23 | 143.8° | 145.0° |
| C24 | C22 | C23 | H23 | 144.3° | 145.0° |
| C24 | C22 | C21 | C26 | 1.7° | 0.0° |
| C24 | C22 | C21 | N4 | 135.3° | 145.0° |
| C24 | C22 | C23 | H24 | 1.7° | 145.0° |
| C24 | C22 | C23 | H25 | 139.2° | 0.0° |
| C22 | C24 | C25 | H27 | 180.0° | 0.1° |
| C22 | C24 | C25 | H28 | 0.0° | 180.0° |
| C21 | C22 | C23 | H23 | 104.5° | 107.5° |
| C22 | C21 | C26 | O5 | 45.0° | 44.2° |
| C22 | C21 | C26 | C23 | 72.3° | 68.6° |
| C22 | C21 | C26 | N4 | 140.7° | 145.7° |
| C22 | C21 | C23 | N4 | 105.0° | 107.5° |
| C22 | C21 | N4 | H22 | 123.7° | 100.2° |
| C21 | C22 | C23 | H24 | 109.6° | 107.5° |
| C21 | C22 | C23 | H25 | 109.6° | 107.5° |
| C21 | C22 | C24 | H26 | 52.9° | 60.0° |
| C22 | C21 | N4 | C20 | 56.3° | 79.8° |
| C22 | C21 | C26 | N5 | 136.0° | 135.9° |
| C22 | C23 | H24 | H25 | 144.5° | 145.7° |
| C23 | C22 | C24 | H26 | 19.5° | 8.6° |
| O5 | C26 | C21 | N5 | 179.0° | 180.0° |
| O5 | C26 | C21 | C23 | 27.3° | 24.4° |
| O5 | C26 | C21 | N4 | 174.3° | 170.1° |
| O5 | C26 | N5 | S1 | 0.4° | 5.0° |
| O5 | C26 | N5 | H29 | 179.5° | 175.1° |
| C26 | C21 | C23 | N4 | 142.0° | 145.0° |
| C26 | C21 | N4 | H22 | 92.8° | 114.1° |
| C26 | C21 | C22 | H23 | 145.5° | 145.0° |
| C26 | C21 | C23 | H24 | 3.5° | 145.0° |
| C26 | C21 | C23 | H25 | 137.4° | 0.0° |
| C21 | C26 | N5 | S1 | 179.4° | 175.1° |
| C21 | C26 | N5 | H29 | 0.6° | 4.9° |
| C26 | C21 | N4 | C20 | 87.2° | 66.0° |
| C23 | C21 | N4 | H22 | 53.8° | 31.6° |
| C21 | C23 | H24 | H25 | 144.5° | 145.6° |
| C23 | C21 | N4 | C20 | 126.1° | 148.4° |
| C23 | C21 | C26 | N5 | 151.6° | 155.6° |
| C21 | N4 | H22 | C20 | 180.0° | 180.0° |
| N4 | C21 | C22 | H23 | 8.5° | 0.1° |
| N4 | C21 | C23 | H24 | 145.4° | 0.0° |
| N4 | C21 | C23 | H25 | 4.6° | 145.0° |
| N4 | C21 | C26 | N5 | 4.6° | 9.9° |
| H23 | C22 | C23 | H24 | 145.9° | 0.1° |
| H23 | C22 | C23 | H25 | 5.1° | 145.1° |
| H23 | C22 | C24 | H26 | 163.6° | 154.4° |
| H26 | C24 | C25 | H27 | 0.0° | 180.0° |
| H26 | C24 | C25 | H28 | 180.0° | 0.0° |
| O6 | S1 | N5 | O7 | 119.0° | 127.9° |
| O6 | S1 | N5 | C27 | 122.8° | 116.1° |
| O6 | S1 | O7 | C27 | 121.0° | 131.6° |
| O6 | S1 | C27 | C29 | 75.0° | 73.4° |
| O6 | S1 | C27 | C28 | 145.0° | 142.0° |
| O6 | S1 | N5 | H29 | 107.8° | 1.0° |
| O6 | S1 | C27 | H30 | 73.7° | 72.2° |
| O6 | S1 | N5 | C26 | 72.2° | 178.9° |
| N5 | S1 | O7 | C27 | 118.6° | 111.7° |
| N5 | S1 | C27 | C29 | 162.7° | 175.0° |
| N5 | S1 | C27 | C28 | 92.7° | 106.4° |
| S1 | N5 | H29 | C26 | 180.0° | 179.9° |
| N5 | S1 | C27 | H30 | 48.6° | 39.4° |
| O7 | S1 | C27 | C29 | 44.1° | 63.4° |
| O7 | S1 | C27 | C28 | 25.9° | 5.2° |
| O7 | S1 | N5 | H29 | 133.2° | 128.9° |
| O7 | S1 | C27 | H30 | 167.2° | 151.0° |
| O7 | S1 | N5 | C26 | 46.8° | 51.0° |
| S1 | C27 | C29 | C28 | 107.0° | 107.5° |
| S1 | C27 | C29 | H30 | 147.3° | 145.0° |
| S1 | C27 | C28 | H30 | 139.9° | 145.1° |
| C27 | S1 | N5 | H29 | 15.0° | 115.1° |
| S1 | C27 | C28 | H31 | 3.8° | 0.0° |
| S1 | C27 | C28 | H32 | 137.7° | 145.0° |
| S1 | C27 | C29 | H33 | 143.0° | 145.0° |
| S1 | C27 | C29 | H34 | 3.1° | 0.0° |
| C27 | S1 | N5 | C26 | 164.9° | 65.0° |
| C29 | C27 | C28 | H30 | 107.0° | 107.4° |
| C27 | C29 | C28 | H33 | 110.0° | 107.5° |
| C27 | C29 | C28 | H34 | 110.0° | 107.5° |
| C29 | C27 | C28 | H31 | 109.3° | 107.5° |
| C29 | C27 | C28 | H32 | 109.2° | 107.6° |
| C27 | C29 | H33 | H34 | 143.7° | 145.7° |
| C27 | C28 | H31 | H32 | 145.2° | 145.6° |
| C29 | C28 | H31 | H32 | 145.1° | 145.7° |
| C28 | C29 | H33 | H34 | 143.7° | 145.7° |
| H30 | C27 | C28 | H31 | 143.7° | 145.1° |
| H30 | C27 | C28 | H32 | 2.2° | 0.1° |
| H30 | C27 | C29 | H33 | 4.3° | 0.1° |
| H30 | C27 | C29 | H34 | 144.3° | 144.9° |
| H31 | C28 | C29 | H33 | 140.7° | 145.0° |
| H31 | C28 | C29 | H34 | 0.7° | 0.0° |
| H32 | C28 | C29 | H33 | 0.7° | 0.0° |
| H32 | C28 | C29 | H34 | 140.7° | 145.0° |
