KBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C12 | doub | 1.38Å | 1.52Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.32Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.40Å | |
| C2 | C14 | doub | 1.39Å | 1.52Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.53Å | Aromatic |
| C3 | C17 | sing | 1.47Å | 1.52Å | |
| C4 | C13 | sing | 1.39Å | 1.32Å | Aromatic |
| C4 | S2 | sing | 1.76Å | 1.83Å | |
| C5 | C10 | sing | 1.39Å | 1.32Å | Aromatic |
| C5 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.83Å | |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.71Å | |
| N2 | C17 | sing | 1.35Å | 1.46Å | |
| N2 | C18 | sing | 1.47Å | 1.45Å | |
| C12 | C19 | sing | 1.39Å | 1.31Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.81Å | |
| N3 | C33 | sing | 1.46Å | 1.45Å | |
| N3 | C32 | sing | 1.35Å | 1.46Å | |
| C13 | C19 | doub | 1.38Å | 1.52Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.31Å | Aromatic |
| C16 | O3 | sing | 1.43Å | 1.40Å | |
| C17 | O4 | doub | 1.22Å | 1.19Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C32 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.32Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.53Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.53Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.32Å | Aromatic |
| C25 | C28 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | sing | 1.38Å | 1.53Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.31Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | C31 | sing | 1.53Å | 1.53Å | |
| C32 | O5 | doub | 1.21Å | 1.19Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C34 | O6 | doub | 1.21Å | 1.26Å | |
| C34 | O7 | sing | 1.34Å | 1.26Å | |
| O1 | S1 | doub | 1.42Å | 1.46Å | |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| O7 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C1 | C3 | 120.6° | 120.0° |
| C1 | C12 | C19 | 119.9° | 120.4° |
| C1 | C12 | S1 | 119.8° | 119.9° |
| C12 | C1 | H1 | 119.7° | 120.0° |
| C1 | C3 | C4 | 120.1° | 119.6° |
| C1 | C3 | C17 | 116.1° | 120.2° |
| C3 | C1 | H1 | 119.7° | 120.0° |
| O3 | C2 | C14 | 119.3° | 120.0° |
| O3 | C2 | C11 | 121.1° | 120.0° |
| C2 | O3 | C16 | 114.2° | 117.0° |
| C14 | C2 | C11 | 119.6° | 120.1° |
| C2 | C14 | C15 | 120.1° | 120.0° |
| C2 | C14 | H17 | 120.0° | 120.0° |
| C2 | C11 | C10 | 120.3° | 120.0° |
| C2 | C11 | H13 | 119.9° | 120.0° |
| C4 | C3 | C17 | 123.8° | 120.2° |
| C3 | C4 | C13 | 118.5° | 119.6° |
| C3 | C4 | S2 | 122.4° | 120.2° |
| C3 | C17 | N2 | 115.7° | 120.0° |
| C3 | C17 | O4 | 121.6° | 120.0° |
| C13 | C4 | S2 | 119.1° | 120.2° |
| C4 | C13 | C19 | 121.2° | 120.1° |
| C4 | C13 | H16 | 119.4° | 120.0° |
| C4 | S2 | C5 | 107.9° | 103.0° |
| C10 | C5 | C15 | 119.1° | 120.0° |
| C10 | C5 | S2 | 121.0° | 120.0° |
| C5 | C10 | C11 | 120.2° | 120.0° |
| C5 | C10 | H12 | 119.9° | 120.0° |
| C15 | C5 | S2 | 119.9° | 120.0° |
| C5 | C15 | C14 | 120.8° | 119.9° |
| C5 | C15 | H18 | 119.6° | 120.0° |
| C6 | N1 | C7 | 120.3° | 120.0° |
| C6 | N1 | S1 | 116.4° | 120.0° |
| N1 | C6 | H2 | 109.5° | 109.5° |
| N1 | C6 | H3 | 109.4° | 109.5° |
| N1 | C6 | H4 | 109.4° | 109.5° |
| C8 | C7 | C9 | 109.5° | 109.5° |
| C8 | C7 | N1 | 110.8° | 109.5° |
| C8 | C7 | H5 | 108.6° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C9 | C7 | N1 | 109.7° | 109.5° |
| C9 | C7 | H5 | 108.7° | 109.4° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H10 | 109.4° | 109.4° |
| C7 | C9 | H11 | 109.5° | 109.6° |
| C7 | N1 | S1 | 117.6° | 120.0° |
| N1 | C7 | H5 | 109.5° | 109.5° |
| C11 | C10 | H12 | 119.9° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.0° |
| N1 | S1 | C12 | 104.4° | 107.2° |
| N1 | S1 | O1 | 113.1° | 106.4° |
| N1 | S1 | O2 | 113.0° | 106.4° |
| C17 | N2 | C18 | 122.3° | 120.0° |
| N2 | C17 | O4 | 122.8° | 120.0° |
| C17 | N2 | H14 | 118.8° | 120.0° |
| N2 | C18 | C20 | 108.1° | 109.4° |
| N2 | C18 | C21 | 108.1° | 109.5° |
| C18 | N2 | H14 | 118.8° | 120.0° |
| N2 | C18 | H22 | 110.9° | 109.4° |
| C19 | C12 | S1 | 120.2° | 119.8° |
| C12 | C19 | C13 | 119.7° | 120.4° |
| C12 | C19 | H23 | 120.2° | 119.8° |
| C12 | S1 | O1 | 111.6° | 106.4° |
| C12 | S1 | O2 | 112.6° | 106.4° |
| C33 | N3 | C32 | 121.5° | 120.0° |
| N3 | C33 | C34 | 109.6° | 109.4° |
| C33 | N3 | H15 | 119.2° | 120.1° |
| N3 | C33 | H41 | 109.4° | 109.5° |
| N3 | C33 | H42 | 109.5° | 109.5° |
| N3 | C32 | C21 | 122.0° | 120.0° |
| N3 | C32 | O5 | 119.2° | 120.0° |
| C32 | N3 | H15 | 119.3° | 120.0° |
| C19 | C13 | H16 | 119.4° | 119.9° |
| C13 | C19 | H23 | 120.1° | 119.8° |
| C15 | C14 | H17 | 120.0° | 120.0° |
| C14 | C15 | H18 | 119.6° | 120.0° |
| O3 | C16 | H19 | 109.5° | 109.4° |
| O3 | C16 | H20 | 109.5° | 109.6° |
| O3 | C16 | H21 | 109.5° | 109.5° |
| C20 | C18 | C21 | 110.0° | 109.5° |
| C18 | C20 | C22 | 108.6° | 109.5° |
| C20 | C18 | H22 | 109.8° | 109.5° |
| C18 | C20 | H24 | 109.7° | 109.4° |
| C18 | C20 | H25 | 109.7° | 109.5° |
| C18 | C21 | C32 | 108.6° | 109.5° |
| C21 | C18 | H22 | 109.8° | 109.5° |
| C18 | C21 | H26 | 109.7° | 109.5° |
| C18 | C21 | H27 | 109.7° | 109.4° |
| C20 | C22 | C23 | 120.3° | 120.0° |
| C20 | C22 | C27 | 119.6° | 120.0° |
| C22 | C20 | H24 | 109.7° | 109.4° |
| C22 | C20 | H25 | 109.7° | 109.5° |
| C21 | C32 | O5 | 118.9° | 120.0° |
| C32 | C21 | H26 | 109.7° | 109.5° |
| C32 | C21 | H27 | 109.7° | 109.5° |
| C23 | C22 | C27 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H28 | 120.0° | 120.0° |
| C22 | C27 | C26 | 120.0° | 120.0° |
| C22 | C27 | H31 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C24 | C23 | H28 | 120.1° | 120.0° |
| C23 | C24 | H29 | 119.9° | 120.0° |
| C24 | C25 | C28 | 120.2° | 120.0° |
| C24 | C25 | C26 | 119.7° | 120.0° |
| C25 | C24 | H29 | 119.9° | 120.0° |
| C28 | C25 | C26 | 120.2° | 120.0° |
| C25 | C28 | C29 | 110.0° | 109.5° |
| C25 | C28 | C30 | 110.2° | 109.5° |
| C25 | C28 | C31 | 109.7° | 109.5° |
| C25 | C26 | C27 | 120.2° | 120.0° |
| C25 | C26 | H30 | 119.9° | 120.0° |
| C27 | C26 | H30 | 119.9° | 120.0° |
| C26 | C27 | H31 | 120.0° | 120.0° |
| C29 | C28 | C30 | 108.6° | 109.5° |
| C29 | C28 | C31 | 109.5° | 109.5° |
| C28 | C29 | H32 | 109.5° | 109.4° |
| C28 | C29 | H33 | 109.4° | 109.4° |
| C28 | C29 | H34 | 109.5° | 109.5° |
| C30 | C28 | C31 | 108.9° | 109.5° |
| C28 | C30 | H35 | 109.5° | 109.5° |
| C28 | C30 | H36 | 109.4° | 109.5° |
| C28 | C30 | H37 | 109.5° | 109.4° |
| C28 | C31 | H38 | 109.5° | 109.5° |
| C28 | C31 | H39 | 109.5° | 109.5° |
| C28 | C31 | H40 | 109.5° | 109.5° |
| C33 | C34 | O6 | 120.0° | 120.0° |
| C33 | C34 | O7 | 120.0° | 120.0° |
| C34 | C33 | H41 | 109.5° | 109.5° |
| C34 | C33 | H42 | 109.4° | 109.5° |
| O6 | C34 | O7 | 120.0° | 120.0° |
| C34 | O7 | H43 | 109.5° | 116.9° |
| O1 | S1 | O2 | 102.4° | 123.1° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H19 | C16 | H21 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.4° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.4° |
| H32 | C29 | H33 | 109.4° | 109.5° |
| H32 | C29 | H34 | 109.5° | 109.5° |
| H33 | C29 | H34 | 109.5° | 109.5° |
| H35 | C30 | H36 | 109.5° | 109.5° |
| H35 | C30 | H37 | 109.4° | 109.4° |
| H36 | C30 | H37 | 109.5° | 109.5° |
| H38 | C31 | H39 | 109.4° | 109.5° |
| H38 | C31 | H40 | 109.5° | 109.4° |
| H39 | C31 | H40 | 109.4° | 109.4° |
| H41 | C33 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C1 | C3 | H1 | 180.0° | 179.7° |
| C12 | C1 | C3 | C4 | 0.4° | 0.0° |
| C12 | C1 | C3 | C17 | 179.8° | 179.9° |
| C1 | C12 | S1 | N1 | 98.6° | 90.0° |
| C1 | C12 | C19 | S1 | 178.3° | 179.9° |
| C1 | C12 | C19 | C13 | 0.8° | 0.0° |
| C1 | C12 | S1 | O1 | 23.9° | 23.5° |
| C1 | C12 | S1 | O2 | 138.5° | 156.4° |
| C1 | C12 | C19 | H23 | 179.2° | 180.0° |
| C1 | C3 | C4 | C17 | 179.7° | 179.9° |
| C1 | C3 | C4 | C13 | 0.0° | 0.1° |
| C1 | C3 | C4 | S2 | 179.6° | 180.0° |
| C1 | C3 | C17 | N2 | 24.8° | 0.0° |
| C3 | C1 | C12 | C19 | 0.9° | 0.0° |
| C3 | C1 | C12 | S1 | 179.2° | 179.9° |
| C1 | C3 | C17 | O4 | 153.7° | 180.0° |
| O3 | C2 | C14 | C11 | 179.9° | 179.7° |
| O3 | C2 | C11 | C10 | 179.9° | 180.0° |
| O3 | C2 | C14 | C15 | 179.8° | 180.0° |
| O3 | C2 | C11 | H13 | 0.0° | 0.1° |
| O3 | C2 | C14 | H17 | 0.2° | 0.0° |
| C2 | O3 | C16 | H19 | 180.0° | 60.1° |
| C2 | O3 | C16 | H20 | 60.0° | 59.9° |
| C2 | O3 | C16 | H21 | 60.0° | 180.0° |
| C2 | C14 | C15 | C5 | 0.4° | 0.1° |
| C14 | C2 | C11 | C10 | 0.0° | 0.3° |
| C2 | C14 | C15 | H17 | 180.0° | 180.0° |
| C14 | C2 | O3 | C16 | 58.0° | 180.0° |
| C14 | C2 | C11 | H13 | 180.0° | 179.8° |
| C2 | C14 | C15 | H18 | 179.6° | 179.7° |
| C2 | C11 | C10 | C5 | 0.1° | 0.1° |
| C2 | C11 | C10 | H13 | 180.0° | 179.9° |
| C11 | C2 | C14 | C15 | 0.3° | 0.3° |
| C11 | C2 | O3 | C16 | 121.9° | 0.4° |
| C2 | C11 | C10 | H12 | 179.9° | 179.8° |
| C11 | C2 | C14 | H17 | 179.7° | 179.7° |
| C3 | C4 | C13 | S2 | 179.7° | 180.0° |
| C3 | C4 | S2 | C5 | 167.9° | 174.7° |
| C4 | C3 | C17 | N2 | 155.4° | 180.0° |
| C3 | C4 | C13 | C19 | 0.1° | 0.1° |
| C4 | C3 | C17 | O4 | 26.1° | 0.0° |
| C4 | C3 | C1 | H1 | 179.6° | 179.7° |
| C3 | C4 | C13 | H16 | 180.0° | 180.0° |
| C17 | C3 | C4 | C13 | 179.7° | 180.0° |
| C17 | C3 | C4 | S2 | 0.6° | 0.1° |
| C3 | C17 | N2 | O4 | 178.5° | 180.0° |
| C3 | C17 | N2 | C18 | 179.7° | 174.9° |
| C17 | C3 | C1 | H1 | 0.2° | 0.4° |
| C3 | C17 | N2 | H14 | 0.3° | 5.2° |
| C13 | C4 | S2 | C5 | 11.7° | 5.2° |
| C4 | C13 | C19 | C12 | 0.4° | 0.0° |
| C4 | C13 | C19 | H16 | 180.0° | 180.0° |
| C4 | C13 | C19 | H23 | 179.6° | 180.0° |
| C4 | S2 | C5 | C10 | 137.7° | 95.0° |
| C4 | S2 | C5 | C15 | 41.7° | 84.9° |
| S2 | C4 | C13 | C19 | 179.6° | 180.0° |
| S2 | C4 | C13 | H16 | 0.4° | 0.0° |
| C10 | C5 | C15 | S2 | 179.5° | 179.8° |
| C5 | C10 | C11 | H12 | 180.0° | 179.9° |
| C10 | C5 | C15 | C14 | 0.3° | 0.2° |
| C5 | C10 | C11 | H13 | 179.9° | 180.0° |
| C10 | C5 | C15 | H18 | 179.8° | 179.9° |
| C15 | C5 | C10 | C11 | 0.0° | 0.1° |
| C5 | C15 | C14 | H18 | 180.0° | 179.7° |
| C15 | C5 | C10 | H12 | 180.0° | 180.0° |
| C5 | C15 | C14 | H17 | 179.6° | 180.0° |
| S2 | C5 | C10 | C11 | 179.5° | 180.0° |
| S2 | C5 | C15 | C14 | 179.2° | 180.0° |
| S2 | C5 | C10 | H12 | 0.5° | 0.2° |
| S2 | C5 | C15 | H18 | 0.7° | 0.3° |
| C6 | N1 | C7 | C8 | 42.4° | 60.0° |
| C6 | N1 | C7 | C9 | 78.6° | 60.1° |
| C6 | N1 | C7 | S1 | 152.2° | 180.0° |
| C6 | N1 | S1 | C12 | 56.8° | 90.0° |
| C6 | N1 | S1 | O1 | 64.8° | 156.5° |
| C6 | N1 | S1 | O2 | 179.5° | 23.6° |
| N1 | C6 | H2 | H3 | 120.0° | 120.0° |
| N1 | C6 | H2 | H4 | 120.0° | 120.0° |
| N1 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | N1 | C7 | H5 | 162.2° | 180.0° |
| C8 | C7 | C9 | N1 | 121.8° | 120.0° |
| C8 | C7 | C9 | H5 | 118.5° | 120.0° |
| C8 | C7 | N1 | H5 | 119.8° | 120.1° |
| C8 | C7 | N1 | S1 | 109.8° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 120.1° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C8 | C7 | C9 | H9 | 180.0° | 59.9° |
| C8 | C7 | C9 | H10 | 60.0° | 60.0° |
| C8 | C7 | C9 | H11 | 60.0° | 180.0° |
| C9 | C7 | N1 | H5 | 119.2° | 119.9° |
| C9 | C7 | N1 | S1 | 129.2° | 120.0° |
| C9 | C7 | C8 | H6 | 180.0° | 60.0° |
| C9 | C7 | C8 | H7 | 60.0° | 180.0° |
| C9 | C7 | C8 | H8 | 60.0° | 60.1° |
| C7 | C9 | H9 | H10 | 120.0° | 119.9° |
| C7 | C9 | H9 | H11 | 120.0° | 120.1° |
| C7 | C9 | H10 | H11 | 120.0° | 120.1° |
| C7 | N1 | S1 | C12 | 96.5° | 90.0° |
| C7 | N1 | S1 | O1 | 141.9° | 23.6° |
| C7 | N1 | S1 | O2 | 26.2° | 156.5° |
| C7 | N1 | C6 | H2 | 180.0° | 90.0° |
| C7 | N1 | C6 | H3 | 60.0° | 150.0° |
| C7 | N1 | C6 | H4 | 60.0° | 30.0° |
| N1 | C7 | C8 | H6 | 58.8° | 180.0° |
| N1 | C7 | C8 | H7 | 178.8° | 60.0° |
| N1 | C7 | C8 | H8 | 61.2° | 59.9° |
| N1 | C7 | C9 | H9 | 58.2° | 180.0° |
| N1 | C7 | C9 | H10 | 61.8° | 60.1° |
| N1 | C7 | C9 | H11 | 178.2° | 60.0° |
| N1 | S1 | C12 | C19 | 79.7° | 90.1° |
| N1 | S1 | C12 | O1 | 122.5° | 113.5° |
| N1 | S1 | C12 | O2 | 122.9° | 113.6° |
| N1 | S1 | O1 | O2 | 121.9° | 122.9° |
| S1 | N1 | C6 | H2 | 27.5° | 90.0° |
| S1 | N1 | C6 | H3 | 92.5° | 30.0° |
| S1 | N1 | C6 | H4 | 147.5° | 150.0° |
| S1 | N1 | C7 | H5 | 10.0° | 0.1° |
| C17 | N2 | C18 | H14 | 180.0° | 180.0° |
| C17 | N2 | C18 | C20 | 101.4° | 121.9° |
| C17 | N2 | C18 | C21 | 139.5° | 118.0° |
| C17 | N2 | C18 | H22 | 19.0° | 2.0° |
| C18 | N2 | C17 | O4 | 1.2° | 5.1° |
| N2 | C18 | C20 | C21 | 117.9° | 120.0° |
| N2 | C18 | C20 | H22 | 121.2° | 119.9° |
| N2 | C18 | C21 | H22 | 121.1° | 120.0° |
| N2 | C18 | C20 | C22 | 68.2° | 65.0° |
| N2 | C18 | C21 | C32 | 74.9° | 66.4° |
| N2 | C18 | C20 | H24 | 171.9° | 175.0° |
| N2 | C18 | C20 | H25 | 51.7° | 55.1° |
| N2 | C18 | C21 | H26 | 44.9° | 53.7° |
| N2 | C18 | C21 | H27 | 165.2° | 173.6° |
| C12 | C19 | C13 | H23 | 180.0° | 180.0° |
| C19 | C12 | S1 | O1 | 157.8° | 156.4° |
| C19 | C12 | S1 | O2 | 43.2° | 23.5° |
| C19 | C12 | C1 | H1 | 179.1° | 179.7° |
| C12 | C19 | C13 | H16 | 179.6° | 180.0° |
| S1 | C12 | C19 | C13 | 179.2° | 179.9° |
| C12 | S1 | O1 | O2 | 120.7° | 123.0° |
| S1 | C12 | C1 | H1 | 0.8° | 0.2° |
| S1 | C12 | C19 | H23 | 0.9° | 0.1° |
| C33 | N3 | C32 | H15 | 180.0° | 179.9° |
| C33 | N3 | C32 | C21 | 0.1° | 180.0° |
| C33 | N3 | C32 | O5 | 180.0° | 0.0° |
| N3 | C33 | C34 | H41 | 120.0° | 120.0° |
| N3 | C33 | C34 | H42 | 120.0° | 120.0° |
| N3 | C33 | C34 | O6 | 175.6° | 0.0° |
| N3 | C33 | C34 | O7 | 4.5° | 179.9° |
| N3 | C33 | H41 | H42 | 120.0° | 120.1° |
| N3 | C32 | C21 | C18 | 122.5° | 175.8° |
| N3 | C32 | C21 | O5 | 179.9° | 180.0° |
| C32 | N3 | C33 | C34 | 171.2° | 180.0° |
| N3 | C32 | C21 | H26 | 2.6° | 64.2° |
| N3 | C32 | C21 | H27 | 117.7° | 55.8° |
| C32 | N3 | C33 | H41 | 51.2° | 60.1° |
| C32 | N3 | C33 | H42 | 68.8° | 60.0° |
| O3 | C16 | H19 | H20 | 120.0° | 120.0° |
| O3 | C16 | H19 | H21 | 120.0° | 120.0° |
| O3 | C16 | H20 | H21 | 120.0° | 120.1° |
| O4 | C17 | N2 | H14 | 178.8° | 174.8° |
| C20 | C18 | C21 | H22 | 121.0° | 120.0° |
| C18 | C20 | C22 | H24 | 119.9° | 120.0° |
| C18 | C20 | C22 | H25 | 119.9° | 120.1° |
| C20 | C18 | C21 | C32 | 167.2° | 173.6° |
| C18 | C20 | C22 | C23 | 99.5° | 90.0° |
| C18 | C20 | C22 | C27 | 80.2° | 90.3° |
| C20 | C18 | N2 | H14 | 78.5° | 58.1° |
| C18 | C20 | H24 | H25 | 120.4° | 120.0° |
| C20 | C18 | C21 | H26 | 73.0° | 66.3° |
| C20 | C18 | C21 | H27 | 47.3° | 53.6° |
| C21 | C18 | C20 | C22 | 174.0° | 175.0° |
| C18 | C21 | C32 | H26 | 119.8° | 120.1° |
| C18 | C21 | C32 | H27 | 119.9° | 120.0° |
| C18 | C21 | C32 | O5 | 57.7° | 4.2° |
| C21 | C18 | N2 | H14 | 40.6° | 62.0° |
| C21 | C18 | C20 | H24 | 54.1° | 55.0° |
| C21 | C18 | C20 | H25 | 66.2° | 64.9° |
| C18 | C21 | H26 | H27 | 120.4° | 120.0° |
| C20 | C22 | C23 | C27 | 179.6° | 179.7° |
| C20 | C22 | C23 | C24 | 179.8° | 180.0° |
| C20 | C22 | C27 | C26 | 179.8° | 179.8° |
| C22 | C20 | C18 | H22 | 53.0° | 54.9° |
| C22 | C20 | H24 | H25 | 120.4° | 120.0° |
| C20 | C22 | C23 | H28 | 0.2° | 0.0° |
| C20 | C22 | C27 | H31 | 0.2° | 0.1° |
| C21 | C32 | N3 | H15 | 179.9° | 0.0° |
| C32 | C21 | C18 | H22 | 46.2° | 53.6° |
| C32 | C21 | H26 | H27 | 120.4° | 120.0° |
| C22 | C23 | C24 | H28 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C27 | C26 | 0.2° | 0.5° |
| C23 | C22 | C20 | H24 | 140.6° | 30.0° |
| C23 | C22 | C20 | H25 | 20.4° | 150.0° |
| C22 | C23 | C24 | H29 | 179.9° | 180.0° |
| C23 | C22 | C27 | H31 | 179.8° | 179.7° |
| C27 | C22 | C23 | C24 | 0.2° | 0.3° |
| C22 | C27 | C26 | C25 | 0.1° | 0.5° |
| C22 | C27 | C26 | H31 | 180.0° | 179.8° |
| C27 | C22 | C20 | H24 | 39.7° | 149.8° |
| C27 | C22 | C20 | H25 | 160.0° | 29.8° |
| C27 | C22 | C23 | H28 | 179.8° | 179.8° |
| C22 | C27 | C26 | H30 | 179.9° | 179.8° |
| C23 | C24 | C25 | H29 | 180.0° | 180.0° |
| C23 | C24 | C25 | C28 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.1° |
| C24 | C25 | C28 | C26 | 179.5° | 179.9° |
| C24 | C25 | C26 | C27 | 0.4° | 0.3° |
| C24 | C25 | C28 | C29 | 39.9° | 60.0° |
| C24 | C25 | C28 | C30 | 159.5° | 180.0° |
| C24 | C25 | C28 | C31 | 80.6° | 60.0° |
| C25 | C24 | C23 | H28 | 179.9° | 180.0° |
| C24 | C25 | C26 | H30 | 179.6° | 180.0° |
| C28 | C25 | C26 | C27 | 179.9° | 179.8° |
| C25 | C28 | C29 | C30 | 120.7° | 120.0° |
| C25 | C28 | C29 | C31 | 120.6° | 120.0° |
| C25 | C28 | C30 | C31 | 120.3° | 120.0° |
| C28 | C25 | C24 | H29 | 0.1° | 0.1° |
| C28 | C25 | C26 | H30 | 0.1° | 0.1° |
| C25 | C28 | C29 | H32 | 180.0° | 60.0° |
| C25 | C28 | C29 | H33 | 60.0° | 180.0° |
| C25 | C28 | C29 | H34 | 60.0° | 60.0° |
| C25 | C28 | C30 | H35 | 180.0° | 60.0° |
| C25 | C28 | C30 | H36 | 60.0° | 180.0° |
| C25 | C28 | C30 | H37 | 60.0° | 60.0° |
| C25 | C28 | C31 | H38 | 180.0° | 60.0° |
| C25 | C28 | C31 | H39 | 60.0° | 180.0° |
| C25 | C28 | C31 | H40 | 60.0° | 60.0° |
| C25 | C26 | C27 | H30 | 180.0° | 179.8° |
| C26 | C25 | C28 | C29 | 140.6° | 120.1° |
| C26 | C25 | C28 | C30 | 20.9° | 0.1° |
| C26 | C25 | C28 | C31 | 99.0° | 119.9° |
| C26 | C25 | C24 | H29 | 179.6° | 180.0° |
| C25 | C26 | C27 | H31 | 179.9° | 179.7° |
| C29 | C28 | C30 | C31 | 119.1° | 120.0° |
| C28 | C29 | H32 | H33 | 120.0° | 119.9° |
| C28 | C29 | H32 | H34 | 120.0° | 120.0° |
| C28 | C29 | H33 | H34 | 120.0° | 120.0° |
| C29 | C28 | C30 | H35 | 59.5° | 180.0° |
| C29 | C28 | C30 | H36 | 179.5° | 60.0° |
| C29 | C28 | C30 | H37 | 60.5° | 60.0° |
| C29 | C28 | C31 | H38 | 59.2° | 60.0° |
| C29 | C28 | C31 | H39 | 60.7° | 60.0° |
| C29 | C28 | C31 | H40 | 179.3° | 180.0° |
| C30 | C28 | C29 | H32 | 59.3° | 60.0° |
| C30 | C28 | C29 | H33 | 60.7° | 60.0° |
| C30 | C28 | C29 | H34 | 179.3° | 180.0° |
| C28 | C30 | H35 | H36 | 120.0° | 120.0° |
| C28 | C30 | H35 | H37 | 120.0° | 120.0° |
| C28 | C30 | H36 | H37 | 120.0° | 120.0° |
| C30 | C28 | C31 | H38 | 59.3° | 180.0° |
| C30 | C28 | C31 | H39 | 179.3° | 60.0° |
| C30 | C28 | C31 | H40 | 60.7° | 60.0° |
| C31 | C28 | C29 | H32 | 59.5° | 180.0° |
| C31 | C28 | C29 | H33 | 179.4° | 60.0° |
| C31 | C28 | C29 | H34 | 60.6° | 60.0° |
| C31 | C28 | C30 | H35 | 59.7° | 60.0° |
| C31 | C28 | C30 | H36 | 60.3° | 60.0° |
| C31 | C28 | C30 | H37 | 179.7° | 180.0° |
| C28 | C31 | H38 | H39 | 120.0° | 120.1° |
| C28 | C31 | H38 | H40 | 120.0° | 120.0° |
| C28 | C31 | H39 | H40 | 120.0° | 120.0° |
| O5 | C32 | N3 | H15 | 0.0° | 180.0° |
| O5 | C32 | C21 | H26 | 177.5° | 115.8° |
| O5 | C32 | C21 | H27 | 62.2° | 124.2° |
| C33 | C34 | O6 | O7 | 179.9° | 180.0° |
| C34 | C33 | N3 | H15 | 8.8° | 0.1° |
| C34 | C33 | H41 | H42 | 120.0° | 120.0° |
| C33 | C34 | O7 | H43 | 179.9° | 180.0° |
| O6 | C34 | C33 | H41 | 55.6° | 120.0° |
| O6 | C34 | C33 | H42 | 64.4° | 120.0° |
| O6 | C34 | O7 | H43 | 0.0° | 0.1° |
| O7 | C34 | C33 | H41 | 124.5° | 60.0° |
| O7 | C34 | C33 | H42 | 115.6° | 60.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C7 | C8 | H6 | 61.5° | 59.9° |
| H5 | C7 | C8 | H7 | 58.5° | 60.0° |
| H5 | C7 | C8 | H8 | 178.5° | 180.0° |
| H5 | C7 | C9 | H9 | 61.5° | 60.1° |
| H5 | C7 | C9 | H10 | 178.5° | 180.0° |
| H5 | C7 | C9 | H11 | 58.5° | 60.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | C10 | C11 | H13 | 0.1° | 0.2° |
| H14 | N2 | C18 | H22 | 161.0° | 178.0° |
| H15 | N3 | C33 | H41 | 128.8° | 120.0° |
| H15 | N3 | C33 | H42 | 111.2° | 119.9° |
| H16 | C13 | C19 | H23 | 0.4° | 0.0° |
| H17 | C14 | C15 | H18 | 0.4° | 0.3° |
| H19 | C16 | H20 | H21 | 120.0° | 119.9° |
| H22 | C18 | C20 | H24 | 66.9° | 65.0° |
| H22 | C18 | C20 | H25 | 172.9° | 175.0° |
| H22 | C18 | C21 | H26 | 166.1° | 173.6° |
| H22 | C18 | C21 | H27 | 73.7° | 66.4° |
| H28 | C23 | C24 | H29 | 0.1° | 0.0° |
| H30 | C26 | C27 | H31 | 0.1° | 0.1° |
| H32 | C29 | H33 | H34 | 120.0° | 120.1° |
| H35 | C30 | H36 | H37 | 120.0° | 120.0° |
| H38 | C31 | H39 | H40 | 120.0° | 119.9° |
