4B1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.51Å | 1.37Å | |
| C1 | N3 | sing | 1.46Å | 1.45Å | |
| C2 | C4 | sing | 1.54Å | 1.49Å | |
| C2 | C5 | sing | 1.54Å | 1.50Å | |
| C2 | N2 | sing | 1.46Å | 1.48Å | |
| C3 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.54Å | 1.47Å | |
| C4 | N3 | sing | 1.47Å | 1.49Å | |
| N1 | C5 | sing | 1.49Å | 1.42Å | |
| N1 | C6 | sing | 1.48Å | 1.43Å | |
| N2 | C18 | sing | 1.47Å | 1.44Å | |
| N2 | S2 | sing | 1.66Å | 1.31Å | |
| N3 | S1 | sing | 1.66Å | 1.38Å | |
| S1 | C13 | sing | 1.76Å | 2.39Å | |
| S1 | O5 | doub | 1.42Å | 1.45Å | |
| S1 | O6 | doub | 1.42Å | 1.48Å | |
| C7 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | N4 | sing | 1.48Å | 1.30Å | |
| N4 | O1 | doub | 1.22Å | 1.41Å | |
| N4 | O2 | sing | 1.22Å | 1.38Å | |
| C18 | C19 | sing | 1.51Å | 1.35Å | |
| S2 | C25 | sing | 1.76Å | 1.55Å | |
| S2 | O3 | doub | 1.42Å | 1.45Å | |
| S2 | O4 | doub | 1.42Å | 1.48Å | |
| C19 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.36Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.36Å | Aromatic |
| C30 | N5 | sing | 1.48Å | 1.31Å | |
| N5 | O7 | sing | 1.22Å | 1.36Å | |
| N5 | O8 | doub | 1.22Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H28 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | N3 | 115.6° | 109.5° |
| C1 | C3 | C7 | 122.0° | 120.0° |
| C1 | C3 | C8 | 118.8° | 120.0° |
| C3 | C1 | H1 | 107.9° | 109.5° |
| C3 | C1 | H2 | 107.9° | 109.5° |
| C1 | N3 | C4 | 121.3° | 120.0° |
| C1 | N3 | S1 | 116.1° | 120.0° |
| N3 | C1 | H1 | 107.9° | 109.4° |
| N3 | C1 | H2 | 107.9° | 109.5° |
| C4 | C2 | C5 | 105.6° | 105.1° |
| C4 | C2 | N2 | 115.2° | 110.3° |
| C2 | C4 | C6 | 100.6° | 105.0° |
| C2 | C4 | N3 | 116.4° | 110.3° |
| C2 | C4 | H3 | 106.5° | 110.4° |
| C4 | C2 | H5 | 105.8° | 110.3° |
| C5 | C2 | N2 | 117.5° | 110.3° |
| C2 | C5 | N1 | 105.7° | 104.6° |
| C2 | C5 | H6 | 110.4° | 110.4° |
| C2 | C5 | H7 | 110.4° | 110.4° |
| C5 | C2 | H5 | 105.8° | 110.3° |
| C2 | N2 | C18 | 119.6° | 120.0° |
| C2 | N2 | S2 | 118.0° | 120.0° |
| N2 | C2 | H5 | 105.9° | 110.3° |
| C7 | C3 | C8 | 119.2° | 120.0° |
| C3 | C7 | C9 | 120.4° | 120.0° |
| C3 | C7 | H10 | 119.8° | 120.0° |
| C3 | C8 | C10 | 118.9° | 120.0° |
| C3 | C8 | H11 | 120.6° | 120.0° |
| C6 | C4 | N3 | 119.1° | 110.3° |
| C4 | C6 | N1 | 104.8° | 104.6° |
| C6 | C4 | H3 | 106.7° | 110.4° |
| C4 | C6 | H8 | 110.6° | 110.4° |
| C4 | C6 | H9 | 110.6° | 110.4° |
| C4 | N3 | S1 | 122.2° | 120.0° |
| N3 | C4 | H3 | 106.6° | 110.3° |
| C5 | N1 | C6 | 107.7° | 104.2° |
| C5 | N1 | H4 | 109.9° | 111.0° |
| N1 | C5 | H6 | 110.4° | 110.4° |
| N1 | C5 | H7 | 110.4° | 110.4° |
| C6 | N1 | H4 | 109.9° | 111.1° |
| N1 | C6 | H8 | 110.6° | 110.4° |
| N1 | C6 | H9 | 110.6° | 110.4° |
| C18 | N2 | S2 | 122.0° | 120.0° |
| N2 | C18 | C19 | 116.6° | 109.5° |
| N2 | C18 | H18 | 107.6° | 109.5° |
| N2 | C18 | H19 | 107.7° | 109.4° |
| N2 | S2 | C25 | 112.1° | 107.2° |
| N2 | S2 | O3 | 106.9° | 106.4° |
| N2 | S2 | O4 | 115.1° | 106.4° |
| N3 | S1 | C13 | 99.7° | 107.2° |
| N3 | S1 | O5 | 112.6° | 106.4° |
| N3 | S1 | O6 | 115.6° | 106.4° |
| C13 | S1 | O5 | 136.7° | 106.4° |
| C13 | S1 | O6 | 85.2° | 106.4° |
| S1 | C13 | C12 | 33.1° | 120.0° |
| S1 | C13 | C15 | 150.7° | 120.1° |
| O5 | S1 | O6 | 104.6° | 123.2° |
| C7 | C9 | C11 | 121.9° | 120.0° |
| C9 | C7 | H10 | 119.8° | 120.0° |
| C7 | C9 | H12 | 119.1° | 120.0° |
| C8 | C10 | C11 | 123.2° | 120.0° |
| C10 | C8 | H11 | 120.5° | 120.0° |
| C8 | C10 | H13 | 118.4° | 120.0° |
| C9 | C11 | C10 | 116.4° | 120.0° |
| C11 | C9 | H12 | 119.1° | 120.0° |
| C9 | C11 | H14 | 121.8° | 120.0° |
| C11 | C10 | H13 | 118.4° | 120.0° |
| C10 | C11 | H14 | 121.8° | 120.0° |
| C13 | C12 | C14 | 120.8° | 120.0° |
| C12 | C13 | C15 | 117.6° | 120.0° |
| C13 | C12 | H33 | 119.6° | 120.0° |
| C12 | C14 | C16 | 119.9° | 120.0° |
| C12 | C14 | H15 | 120.0° | 120.0° |
| C14 | C12 | H33 | 119.6° | 120.0° |
| C13 | C15 | C17 | 122.9° | 120.0° |
| C13 | C15 | H16 | 118.6° | 120.0° |
| C14 | C16 | C17 | 120.3° | 120.0° |
| C16 | C14 | H15 | 120.0° | 120.0° |
| C14 | C16 | H17 | 119.8° | 120.0° |
| C15 | C17 | C16 | 118.5° | 120.0° |
| C15 | C17 | N4 | 120.0° | 120.0° |
| C17 | C15 | H16 | 118.6° | 120.0° |
| C16 | C17 | N4 | 121.5° | 120.0° |
| C17 | C16 | H17 | 119.8° | 120.0° |
| C17 | N4 | O1 | 120.2° | 120.0° |
| C17 | N4 | O2 | 119.7° | 120.0° |
| O1 | N4 | O2 | 120.0° | 120.0° |
| C18 | C19 | C20 | 121.1° | 120.0° |
| C18 | C19 | C21 | 118.9° | 120.0° |
| C19 | C18 | H18 | 107.7° | 109.5° |
| C19 | C18 | H19 | 107.6° | 109.5° |
| C25 | S2 | O3 | 109.0° | 106.4° |
| C25 | S2 | O4 | 107.0° | 106.4° |
| S2 | C25 | C26 | 118.1° | 120.0° |
| S2 | C25 | C27 | 123.5° | 120.0° |
| O3 | S2 | O4 | 106.5° | 123.2° |
| C20 | C19 | C21 | 119.9° | 120.0° |
| C19 | C20 | C22 | 121.8° | 120.0° |
| C19 | C20 | H20 | 119.1° | 119.9° |
| C19 | C21 | C23 | 119.2° | 120.0° |
| C19 | C21 | H21 | 120.4° | 120.0° |
| C20 | C22 | C24 | 118.8° | 120.0° |
| C22 | C20 | H20 | 119.2° | 120.1° |
| C20 | C22 | H22 | 120.6° | 120.0° |
| C21 | C23 | C24 | 120.7° | 120.0° |
| C23 | C21 | H21 | 120.4° | 120.0° |
| C21 | C23 | H23 | 119.6° | 120.0° |
| C22 | C24 | C23 | 119.7° | 120.0° |
| C24 | C22 | H22 | 120.6° | 120.0° |
| C22 | C24 | H24 | 120.2° | 120.0° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C26 | C25 | C27 | 118.4° | 120.0° |
| C25 | C26 | C28 | 120.3° | 120.0° |
| C25 | C26 | H25 | 119.9° | 120.0° |
| C25 | C27 | C29 | 121.3° | 120.0° |
| C25 | C27 | H26 | 119.4° | 120.0° |
| C26 | C28 | C30 | 121.4° | 120.0° |
| C28 | C26 | H25 | 119.9° | 120.0° |
| C26 | C28 | H27 | 119.3° | 120.0° |
| C27 | C29 | C30 | 119.5° | 120.0° |
| C29 | C27 | H26 | 119.4° | 120.0° |
| C27 | C29 | H28 | 120.2° | 120.0° |
| C28 | C30 | C29 | 119.0° | 120.0° |
| C28 | C30 | N5 | 119.1° | 120.0° |
| C30 | C28 | H27 | 119.2° | 120.0° |
| C29 | C30 | N5 | 121.9° | 120.0° |
| C30 | C29 | H28 | 120.3° | 120.0° |
| C30 | N5 | O7 | 119.4° | 120.0° |
| C30 | N5 | O8 | 120.8° | 120.0° |
| O7 | N5 | O8 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 110.5° |
| H8 | C6 | H9 | 109.4° | 110.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | N3 | H1 | 120.9° | 120.0° |
| C3 | C1 | N3 | H2 | 120.9° | 120.1° |
| C1 | C3 | C7 | C8 | 178.6° | 179.8° |
| C3 | C1 | N3 | C4 | 68.6° | 87.3° |
| C3 | C1 | N3 | S1 | 118.3° | 92.7° |
| C1 | C3 | C7 | C9 | 178.8° | 180.0° |
| C1 | C3 | C8 | C10 | 179.9° | 180.0° |
| C3 | C1 | H1 | H2 | 117.2° | 120.0° |
| C1 | C3 | C7 | H10 | 1.2° | 0.0° |
| C1 | C3 | C8 | H11 | 0.1° | 0.0° |
| C1 | N3 | C4 | C2 | 67.5° | 58.6° |
| N3 | C1 | C3 | C7 | 56.8° | 99.3° |
| N3 | C1 | C3 | C8 | 124.7° | 80.9° |
| C1 | N3 | C4 | C6 | 53.3° | 57.0° |
| C1 | N3 | C4 | S1 | 172.6° | 180.0° |
| C1 | N3 | S1 | C13 | 67.9° | 84.3° |
| C1 | N3 | S1 | O5 | 141.6° | 162.1° |
| C1 | N3 | S1 | O6 | 21.4° | 29.2° |
| N3 | C1 | H1 | H2 | 117.2° | 120.0° |
| C1 | N3 | C4 | H3 | 173.9° | 179.2° |
| C4 | C2 | C5 | N2 | 130.1° | 118.9° |
| C4 | C2 | C5 | H5 | 111.9° | 118.9° |
| C4 | C2 | N2 | H5 | 116.6° | 122.2° |
| C2 | C4 | C6 | N3 | 128.5° | 118.8° |
| C2 | C4 | C6 | H3 | 111.0° | 119.0° |
| C2 | C4 | N3 | H3 | 118.7° | 122.2° |
| C4 | C2 | C5 | N1 | 12.4° | 23.8° |
| C2 | C4 | C6 | N1 | 39.2° | 23.9° |
| C4 | C2 | N2 | C18 | 57.9° | 63.7° |
| C4 | C2 | N2 | S2 | 128.5° | 116.3° |
| C2 | C4 | N3 | S1 | 119.9° | 121.4° |
| C4 | C2 | C5 | H6 | 107.0° | 94.9° |
| C4 | C2 | C5 | H7 | 131.8° | 142.6° |
| C2 | C4 | C6 | H8 | 80.1° | 142.7° |
| C2 | C4 | C6 | H9 | 158.5° | 94.9° |
| C5 | C2 | N2 | H5 | 117.9° | 122.2° |
| C5 | C2 | C4 | C6 | 31.3° | 0.0° |
| C5 | C2 | C4 | N3 | 98.9° | 118.9° |
| C2 | C5 | N1 | H6 | 119.4° | 118.7° |
| C2 | C5 | N1 | H7 | 119.4° | 118.8° |
| C2 | C5 | N1 | C6 | 12.6° | 39.5° |
| C5 | C2 | N2 | C18 | 67.6° | 52.0° |
| C5 | C2 | N2 | S2 | 105.9° | 128.0° |
| C5 | C2 | C4 | H3 | 142.5° | 118.9° |
| C2 | C5 | N1 | H4 | 107.1° | 159.1° |
| C2 | C5 | H6 | H7 | 121.7° | 122.4° |
| N2 | C2 | C4 | C6 | 100.2° | 119.0° |
| N2 | C2 | C4 | N3 | 129.7° | 122.2° |
| N2 | C2 | C5 | N1 | 117.7° | 95.1° |
| C2 | N2 | C18 | S2 | 173.3° | 180.0° |
| C2 | N2 | C18 | C19 | 79.1° | 86.4° |
| C2 | N2 | S2 | C25 | 67.0° | 82.8° |
| C2 | N2 | S2 | O3 | 52.3° | 163.6° |
| C2 | N2 | S2 | O4 | 170.4° | 30.7° |
| N2 | C2 | C4 | H3 | 11.0° | 0.0° |
| N2 | C2 | C5 | H6 | 122.9° | 146.2° |
| N2 | C2 | C5 | H7 | 1.7° | 23.7° |
| C2 | N2 | C18 | H18 | 42.0° | 33.6° |
| C2 | N2 | C18 | H19 | 159.9° | 153.6° |
| C3 | C7 | C9 | H10 | 180.0° | 180.0° |
| C7 | C3 | C8 | C10 | 1.4° | 0.2° |
| C3 | C7 | C9 | C11 | 0.9° | 0.0° |
| C7 | C3 | C1 | H1 | 64.1° | 140.7° |
| C7 | C3 | C1 | H2 | 177.6° | 20.7° |
| C7 | C3 | C8 | H11 | 178.5° | 179.7° |
| C3 | C7 | C9 | H12 | 179.1° | 180.0° |
| C8 | C3 | C7 | C9 | 0.3° | 0.2° |
| C3 | C8 | C10 | H11 | 180.0° | 180.0° |
| C3 | C8 | C10 | C11 | 1.5° | 0.0° |
| C8 | C3 | C1 | H1 | 114.5° | 39.1° |
| C8 | C3 | C1 | H2 | 3.8° | 159.1° |
| C8 | C3 | C7 | H10 | 179.7° | 179.7° |
| C3 | C8 | C10 | H13 | 178.4° | 180.0° |
| C6 | C4 | N3 | H3 | 120.6° | 122.2° |
| C4 | C6 | N1 | C5 | 33.3° | 39.5° |
| C4 | C6 | N1 | H8 | 119.3° | 118.8° |
| C4 | C6 | N1 | H9 | 119.3° | 118.8° |
| C6 | C4 | N3 | S1 | 119.3° | 123.0° |
| C4 | C6 | N1 | H4 | 86.4° | 159.1° |
| C4 | C6 | H8 | H9 | 122.1° | 122.4° |
| C6 | C4 | C2 | H5 | 143.2° | 118.9° |
| N3 | C4 | C6 | N1 | 89.2° | 142.8° |
| C4 | N3 | S1 | C13 | 105.1° | 95.7° |
| C4 | N3 | S1 | O5 | 45.5° | 17.9° |
| C4 | N3 | S1 | O6 | 165.6° | 150.8° |
| C4 | N3 | C1 | H1 | 170.5° | 152.7° |
| C4 | N3 | C1 | H2 | 52.2° | 32.7° |
| N3 | C4 | C6 | H8 | 151.5° | 98.5° |
| N3 | C4 | C6 | H9 | 30.1° | 23.9° |
| N3 | C4 | C2 | H5 | 13.0° | 0.1° |
| C5 | N1 | C6 | H4 | 119.7° | 119.6° |
| N1 | C5 | H6 | H7 | 121.7° | 122.4° |
| C5 | N1 | C6 | H8 | 86.0° | 158.3° |
| C5 | N1 | C6 | H9 | 152.6° | 79.3° |
| N1 | C5 | C2 | H5 | 124.4° | 142.8° |
| N1 | C6 | C4 | H3 | 150.2° | 95.1° |
| C6 | N1 | C5 | H6 | 132.0° | 79.3° |
| C6 | N1 | C5 | H7 | 106.8° | 158.3° |
| N1 | C6 | H8 | H9 | 122.1° | 122.4° |
| N2 | C18 | C19 | H18 | 121.0° | 120.0° |
| N2 | C18 | C19 | H19 | 121.1° | 120.0° |
| C18 | N2 | S2 | C25 | 106.4° | 97.2° |
| C18 | N2 | S2 | O3 | 134.3° | 16.3° |
| C18 | N2 | S2 | O4 | 16.2° | 149.3° |
| N2 | C18 | C19 | C20 | 38.8° | 96.9° |
| N2 | C18 | C19 | C21 | 143.9° | 83.4° |
| N2 | C18 | H18 | H19 | 116.8° | 120.0° |
| C18 | N2 | C2 | H5 | 174.5° | 174.2° |
| S2 | N2 | C18 | C19 | 107.6° | 93.7° |
| N2 | S2 | C25 | O3 | 118.1° | 113.5° |
| N2 | S2 | C25 | O4 | 127.1° | 113.5° |
| N2 | S2 | O3 | O4 | 123.6° | 122.9° |
| N2 | S2 | C25 | C26 | 100.3° | 98.0° |
| N2 | S2 | C25 | C27 | 80.3° | 82.3° |
| S2 | N2 | C18 | H18 | 131.4° | 146.3° |
| S2 | N2 | C18 | H19 | 13.4° | 26.4° |
| S2 | N2 | C2 | H5 | 11.9° | 5.8° |
| N3 | S1 | C13 | O5 | 138.6° | 113.6° |
| N3 | S1 | C13 | O6 | 115.2° | 113.5° |
| N3 | S1 | O5 | O6 | 126.3° | 122.9° |
| N3 | S1 | C13 | C12 | 110.3° | 95.7° |
| N3 | S1 | C13 | C15 | 111.5° | 84.3° |
| S1 | N3 | C1 | H1 | 2.5° | 27.3° |
| S1 | N3 | C1 | H2 | 120.8° | 147.3° |
| S1 | N3 | C4 | H3 | 1.3° | 0.8° |
| C13 | S1 | O5 | O6 | 98.6° | 123.0° |
| S1 | C13 | C12 | C15 | 179.4° | 180.0° |
| S1 | C13 | C12 | C14 | 179.8° | 180.0° |
| S1 | C13 | C15 | C17 | 0.6° | 180.0° |
| S1 | C13 | C15 | H16 | 179.4° | 0.0° |
| S1 | C13 | C12 | H33 | 0.2° | 0.3° |
| O5 | S1 | C13 | C12 | 28.3° | 17.8° |
| O5 | S1 | C13 | C15 | 27.1° | 162.2° |
| O6 | S1 | C13 | C12 | 134.5° | 150.7° |
| O6 | S1 | C13 | C15 | 133.3° | 29.2° |
| C7 | C9 | C11 | H12 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 0.9° | 0.2° |
| C7 | C9 | C11 | H14 | 179.1° | 179.9° |
| C8 | C10 | C11 | C9 | 0.4° | 0.2° |
| C8 | C10 | C11 | H13 | 180.0° | 179.9° |
| C8 | C10 | C11 | H14 | 179.6° | 179.9° |
| C9 | C11 | C10 | H14 | 180.0° | 179.9° |
| C11 | C9 | C7 | H10 | 179.0° | 180.0° |
| C9 | C11 | C10 | H13 | 179.6° | 179.8° |
| C11 | C10 | C8 | H11 | 178.5° | 179.9° |
| C10 | C11 | C9 | H12 | 179.1° | 179.8° |
| C13 | C12 | C14 | H33 | 180.0° | 179.7° |
| C13 | C12 | C14 | C16 | 0.9° | 0.0° |
| C12 | C13 | C15 | C17 | 0.1° | 0.0° |
| C13 | C12 | C14 | H15 | 179.1° | 180.0° |
| C12 | C13 | C15 | H16 | 179.9° | 180.0° |
| C14 | C12 | C13 | C15 | 0.9° | 0.0° |
| C12 | C14 | C16 | H15 | 180.0° | 179.9° |
| C12 | C14 | C16 | C17 | 0.1° | 0.1° |
| C12 | C14 | C16 | H17 | 179.9° | 180.0° |
| C13 | C15 | C17 | H16 | 180.0° | 179.9° |
| C13 | C15 | C17 | C16 | 1.0° | 0.1° |
| C13 | C15 | C17 | N4 | 178.4° | 180.0° |
| C15 | C13 | C12 | H33 | 179.1° | 179.7° |
| C14 | C16 | C17 | C15 | 1.0° | 0.1° |
| C14 | C16 | C17 | H17 | 180.0° | 179.9° |
| C14 | C16 | C17 | N4 | 178.3° | 179.9° |
| C16 | C14 | C12 | H33 | 179.1° | 179.7° |
| C15 | C17 | C16 | N4 | 177.3° | 179.9° |
| C15 | C17 | N4 | O1 | 3.9° | 0.1° |
| C15 | C17 | N4 | O2 | 179.2° | 180.0° |
| C15 | C17 | C16 | H17 | 179.0° | 180.0° |
| C16 | C17 | N4 | O1 | 173.4° | 180.0° |
| C16 | C17 | N4 | O2 | 3.5° | 0.1° |
| C17 | C16 | C14 | H15 | 179.9° | 179.9° |
| C16 | C17 | C15 | H16 | 178.9° | 180.0° |
| C17 | N4 | O1 | O2 | 176.8° | 179.9° |
| N4 | C17 | C15 | H16 | 1.6° | 0.0° |
| N4 | C17 | C16 | H17 | 1.7° | 0.1° |
| C18 | C19 | C20 | C21 | 177.3° | 179.7° |
| C18 | C19 | C20 | C22 | 177.6° | 180.0° |
| C18 | C19 | C21 | C23 | 177.8° | 180.0° |
| C19 | C18 | H18 | H19 | 116.7° | 120.0° |
| C18 | C19 | C20 | H20 | 2.5° | 0.0° |
| C18 | C19 | C21 | H21 | 2.2° | 0.0° |
| C25 | S2 | O3 | O4 | 115.1° | 123.0° |
| S2 | C25 | C26 | C27 | 179.5° | 179.7° |
| S2 | C25 | C26 | C28 | 179.1° | 180.0° |
| S2 | C25 | C27 | C29 | 179.3° | 180.0° |
| S2 | C25 | C26 | H25 | 0.9° | 0.0° |
| S2 | C25 | C27 | H26 | 0.7° | 0.0° |
| O3 | S2 | C25 | C26 | 17.8° | 15.5° |
| O3 | S2 | C25 | C27 | 161.7° | 164.2° |
| O4 | S2 | C25 | C26 | 132.6° | 148.5° |
| O4 | S2 | C25 | C27 | 46.8° | 31.3° |
| C19 | C20 | C22 | H20 | 180.0° | 180.0° |
| C20 | C19 | C21 | C23 | 0.4° | 0.3° |
| C19 | C20 | C22 | C24 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 159.8° | 23.1° |
| C20 | C19 | C18 | H19 | 82.2° | 143.1° |
| C20 | C19 | C21 | H21 | 179.6° | 179.7° |
| C19 | C20 | C22 | H22 | 179.9° | 179.9° |
| C21 | C19 | C20 | C22 | 0.3° | 0.3° |
| C19 | C21 | C23 | H21 | 180.0° | 180.0° |
| C19 | C21 | C23 | C24 | 0.2° | 0.1° |
| C21 | C19 | C18 | H18 | 22.9° | 156.6° |
| C21 | C19 | C18 | H19 | 95.1° | 36.6° |
| C21 | C19 | C20 | H20 | 179.7° | 179.7° |
| C19 | C21 | C23 | H23 | 179.8° | 180.0° |
| C20 | C22 | C24 | H22 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 0.3° | 0.2° |
| C20 | C22 | C24 | H24 | 179.7° | 180.0° |
| C21 | C23 | C24 | C22 | 0.1° | 0.2° |
| C21 | C23 | C24 | H23 | 180.0° | 179.9° |
| C21 | C23 | C24 | H24 | 179.9° | 180.0° |
| C22 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C22 | C20 | H20 | 179.9° | 180.0° |
| C22 | C24 | C23 | H23 | 179.9° | 179.7° |
| C24 | C23 | C21 | H21 | 179.8° | 180.0° |
| C23 | C24 | C22 | H22 | 179.7° | 179.8° |
| C25 | C26 | C28 | H25 | 180.0° | 180.0° |
| C26 | C25 | C27 | C29 | 1.3° | 0.3° |
| C25 | C26 | C28 | C30 | 2.7° | 0.0° |
| C26 | C25 | C27 | H26 | 178.7° | 179.7° |
| C25 | C26 | C28 | H27 | 177.3° | 180.0° |
| C27 | C25 | C26 | C28 | 0.4° | 0.2° |
| C25 | C27 | C29 | H26 | 180.0° | 180.0° |
| C25 | C27 | C29 | C30 | 0.7° | 0.1° |
| C27 | C25 | C26 | H25 | 179.7° | 179.7° |
| C25 | C27 | C29 | H28 | 179.4° | 180.0° |
| C26 | C28 | C30 | H27 | 180.0° | 180.0° |
| C26 | C28 | C30 | C29 | 3.3° | 0.2° |
| C26 | C28 | C30 | N5 | 177.9° | 180.0° |
| C27 | C29 | C30 | C28 | 1.6° | 0.2° |
| C27 | C29 | C30 | H28 | 180.0° | 179.9° |
| C27 | C29 | C30 | N5 | 179.7° | 180.0° |
| C28 | C30 | C29 | N5 | 178.8° | 179.8° |
| C28 | C30 | N5 | O7 | 176.2° | 0.0° |
| C28 | C30 | N5 | O8 | 9.5° | 180.0° |
| C30 | C28 | C26 | H25 | 177.3° | 180.0° |
| C28 | C30 | C29 | H28 | 178.4° | 179.7° |
| C29 | C30 | N5 | O7 | 5.1° | 179.8° |
| C29 | C30 | N5 | O8 | 169.2° | 0.2° |
| C30 | C29 | C27 | H26 | 179.4° | 179.9° |
| C29 | C30 | C28 | H27 | 176.7° | 179.8° |
| C30 | N5 | O7 | O8 | 174.4° | 180.0° |
| N5 | C30 | C28 | H27 | 2.1° | 0.0° |
| N5 | C30 | C29 | H28 | 0.4° | 0.1° |
| H3 | C4 | C6 | H8 | 31.0° | 23.7° |
| H3 | C4 | C6 | H9 | 90.5° | 146.1° |
| H3 | C4 | C2 | H5 | 105.7° | 122.1° |
| H4 | N1 | C5 | H6 | 12.2° | 40.3° |
| H4 | N1 | C5 | H7 | 133.4° | 82.1° |
| H4 | N1 | C6 | H8 | 154.3° | 82.2° |
| H4 | N1 | C6 | H9 | 32.9° | 40.2° |
| H6 | C5 | C2 | H5 | 5.0° | 24.0° |
| H7 | C5 | C2 | H5 | 116.2° | 98.4° |
| H10 | C7 | C9 | H12 | 0.9° | 0.0° |
| H11 | C8 | C10 | H13 | 1.6° | 0.0° |
| H12 | C9 | C11 | H14 | 0.9° | 0.1° |
| H13 | C10 | C11 | H14 | 0.4° | 0.1° |
| H15 | C14 | C16 | H17 | 0.1° | 0.1° |
| H15 | C14 | C12 | H33 | 0.9° | 0.2° |
| H20 | C20 | C22 | H22 | 0.1° | 0.0° |
| H21 | C21 | C23 | H23 | 0.2° | 0.1° |
| H22 | C22 | C24 | H24 | 0.2° | 0.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.1° |
| H25 | C26 | C28 | H27 | 2.7° | 0.0° |
| H26 | C27 | C29 | H28 | 0.6° | 0.0° |
