KOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | P | doub | 1.48Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| O | P | sing | 1.61Å | 1.54Å | |
| P | C | sing | 1.82Å | 1.88Å | |
| P | O1 | sing | 1.61Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| F | C | sing | 1.40Å | 1.38Å | |
| C2 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.55Å | |
| C1 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C | F1 | sing | 1.40Å | 1.37Å | |
| C32 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C32 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| N | C7 | sing | 1.47Å | 1.45Å | |
| N | C6 | sing | 1.35Å | 1.34Å | |
| C34 | C33 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | S | sing | 1.75Å | 1.75Å | Aromatic |
| C4 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C12 | sing | 1.51Å | 1.54Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C12 | O5 | doub | 1.21Å | 1.22Å | |
| C12 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.54Å | 1.51Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| O4 | C17 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.55Å | 1.54Å | |
| C17 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C27 | sing | 1.46Å | 1.47Å | |
| N2 | C18 | sing | 1.40Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| O3 | C29 | doub | 1.21Å | 1.23Å | |
| C26 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C29 | N4 | sing | 1.35Å | 1.35Å | |
| C25 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.47Å | |
| N4 | C30 | sing | 1.47Å | 1.46Å | |
| N4 | C31 | sing | 1.47Å | 1.47Å | |
| S1 | C22 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C24 | sing | 1.76Å | 1.71Å | Aromatic |
| C22 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| C24 | C23 | doub | 1.34Å | 1.34Å | Aromatic |
| N3 | C23 | sing | 1.31Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C32 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C33 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| O | H18 | sing | 0.97Å | 0.95Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H38 | sing | 1.08Å | 1.08Å | |
| C19 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P | O | 112.4° | 109.5° |
| O2 | P | C | 119.7° | 109.5° |
| O2 | P | O1 | 112.0° | 109.5° |
| C9 | C8 | C11 | 108.9° | 109.5° |
| C9 | C8 | C10 | 108.7° | 109.5° |
| C9 | C8 | C7 | 110.5° | 109.4° |
| C8 | C9 | H24 | 109.5° | 109.4° |
| C8 | C9 | H25 | 109.5° | 109.5° |
| C8 | C9 | H26 | 109.4° | 109.5° |
| O | P | C | 102.3° | 109.5° |
| O | P | O1 | 108.0° | 109.5° |
| P | O | H18 | 109.5° | 114.0° |
| C | P | O1 | 101.1° | 109.5° |
| P | C | F | 112.4° | 109.5° |
| P | C | C1 | 111.9° | 109.5° |
| P | C | F1 | 110.5° | 109.5° |
| P | O1 | H17 | 109.5° | 114.0° |
| C11 | C8 | C10 | 108.5° | 109.5° |
| C11 | C8 | C7 | 109.3° | 109.5° |
| C8 | C11 | H21 | 109.5° | 109.5° |
| C8 | C11 | H22 | 109.4° | 109.5° |
| C8 | C11 | H23 | 109.4° | 109.4° |
| C10 | C8 | C7 | 110.8° | 109.5° |
| C8 | C10 | H1 | 109.5° | 109.4° |
| C8 | C10 | H2 | 109.4° | 109.5° |
| C8 | C10 | H3 | 109.5° | 109.4° |
| C8 | C7 | N | 113.0° | 109.5° |
| C8 | C7 | C12 | 113.9° | 109.5° |
| C8 | C7 | H20 | 106.9° | 109.4° |
| F | C | C1 | 110.6° | 109.4° |
| F | C | F1 | 102.6° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.5° |
| C2 | C1 | C | 118.6° | 119.6° |
| C2 | C1 | C34 | 119.0° | 120.7° |
| C1 | C2 | H14 | 119.3° | 119.7° |
| C2 | C3 | C32 | 131.5° | 128.9° |
| C2 | C3 | C4 | 118.3° | 118.6° |
| C3 | C2 | H14 | 119.3° | 119.8° |
| C | C1 | C34 | 122.1° | 119.7° |
| C1 | C | F1 | 108.4° | 109.5° |
| C1 | C34 | C33 | 121.3° | 120.2° |
| C1 | C34 | H16 | 119.4° | 119.9° |
| C3 | C32 | C5 | 114.5° | 115.6° |
| C32 | C3 | C4 | 110.2° | 112.5° |
| C3 | C32 | H13 | 122.8° | 122.2° |
| C32 | C5 | C6 | 132.6° | 124.6° |
| C32 | C5 | S | 111.9° | 110.7° |
| C5 | C32 | H13 | 122.7° | 122.2° |
| C3 | C4 | C33 | 120.9° | 119.9° |
| C3 | C4 | S | 112.1° | 109.5° |
| C7 | N | C6 | 120.7° | 120.0° |
| N | C7 | C12 | 107.6° | 109.5° |
| C7 | N | H19 | 119.7° | 120.0° |
| N | C7 | H20 | 108.1° | 109.5° |
| N | C6 | C5 | 117.3° | 120.0° |
| N | C6 | O6 | 123.0° | 120.0° |
| C6 | N | H19 | 119.6° | 120.1° |
| C34 | C33 | C4 | 119.1° | 120.2° |
| C34 | C33 | H15 | 120.4° | 119.9° |
| C33 | C34 | H16 | 119.4° | 119.9° |
| C6 | C5 | S | 115.3° | 124.7° |
| C5 | C6 | O6 | 119.7° | 120.0° |
| C5 | S | C4 | 91.2° | 91.6° |
| C33 | C4 | S | 126.9° | 130.6° |
| C4 | C33 | H15 | 120.4° | 119.9° |
| C7 | C12 | O5 | 119.5° | 120.0° |
| C7 | C12 | N1 | 119.1° | 120.0° |
| C12 | C7 | H20 | 107.1° | 109.5° |
| O5 | C12 | N1 | 121.3° | 120.0° |
| C12 | N1 | C13 | 127.9° | 125.6° |
| C12 | N1 | C16 | 120.0° | 125.7° |
| N1 | C13 | C14 | 102.9° | 107.3° |
| C13 | N1 | C16 | 112.0° | 108.7° |
| N1 | C13 | H4 | 111.1° | 109.9° |
| N1 | C13 | H5 | 111.1° | 109.9° |
| C13 | C14 | C15 | 103.6° | 102.9° |
| C14 | C13 | H4 | 111.1° | 109.9° |
| C14 | C13 | H5 | 111.1° | 109.9° |
| C13 | C14 | H6 | 110.9° | 110.7° |
| C13 | C14 | H7 | 110.9° | 110.7° |
| N1 | C16 | C17 | 111.3° | 110.3° |
| N1 | C16 | C15 | 103.6° | 104.8° |
| N1 | C16 | H10 | 110.8° | 110.5° |
| O4 | C17 | C16 | 120.3° | 120.0° |
| O4 | C17 | N2 | 121.1° | 120.0° |
| C14 | C15 | C16 | 104.4° | 101.6° |
| C15 | C14 | H6 | 110.9° | 110.7° |
| C15 | C14 | H7 | 110.9° | 110.8° |
| C14 | C15 | H8 | 110.7° | 111.0° |
| C14 | C15 | H9 | 110.7° | 111.0° |
| C17 | C16 | C15 | 111.2° | 110.4° |
| C16 | C17 | N2 | 118.5° | 120.0° |
| C17 | C16 | H10 | 109.9° | 110.3° |
| C16 | C15 | H8 | 110.7° | 111.0° |
| C16 | C15 | H9 | 110.7° | 111.1° |
| C15 | C16 | H10 | 109.8° | 110.4° |
| C17 | N2 | C27 | 120.2° | 120.0° |
| C17 | N2 | C18 | 122.2° | 120.0° |
| C27 | N2 | C18 | 117.4° | 120.0° |
| N2 | C27 | C28 | 111.9° | 109.5° |
| N2 | C27 | H27 | 108.9° | 109.4° |
| N2 | C27 | H28 | 108.8° | 109.5° |
| N2 | C18 | C26 | 120.5° | 119.9° |
| N2 | C18 | C19 | 120.1° | 119.9° |
| C27 | C28 | C29 | 112.7° | 109.5° |
| C28 | C27 | H27 | 108.8° | 109.5° |
| C28 | C27 | H28 | 108.8° | 109.5° |
| C27 | C28 | H29 | 108.7° | 109.4° |
| C27 | C28 | H30 | 108.7° | 109.4° |
| O3 | C29 | C28 | 120.3° | 120.0° |
| O3 | C29 | N4 | 121.6° | 120.0° |
| C18 | C26 | C25 | 120.1° | 120.1° |
| C26 | C18 | C19 | 119.4° | 120.2° |
| C18 | C26 | H37 | 119.9° | 120.0° |
| C26 | C25 | C21 | 120.6° | 119.9° |
| C25 | C26 | H37 | 119.9° | 119.9° |
| C26 | C25 | H38 | 119.7° | 120.1° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C18 | C19 | H39 | 119.8° | 120.0° |
| C28 | C29 | N4 | 118.1° | 120.0° |
| C29 | C28 | H29 | 108.7° | 109.5° |
| C29 | C28 | H30 | 108.7° | 109.5° |
| C29 | N4 | C30 | 120.7° | 120.0° |
| C29 | N4 | C31 | 124.7° | 120.0° |
| C25 | C21 | C20 | 118.9° | 119.9° |
| C25 | C21 | C22 | 120.7° | 120.1° |
| C21 | C25 | H38 | 119.7° | 120.0° |
| C19 | C20 | C21 | 120.7° | 119.9° |
| C19 | C20 | H11 | 119.6° | 120.0° |
| C20 | C19 | H39 | 119.9° | 119.9° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C21 | C20 | H11 | 119.7° | 120.0° |
| C21 | C22 | S1 | 121.8° | 125.5° |
| C21 | C22 | N3 | 123.7° | 125.5° |
| C30 | N4 | C31 | 114.6° | 120.0° |
| N4 | C30 | H34 | 109.5° | 109.4° |
| N4 | C30 | H35 | 109.5° | 109.5° |
| N4 | C30 | H36 | 109.5° | 109.5° |
| N4 | C31 | H31 | 109.5° | 109.5° |
| N4 | C31 | H32 | 109.4° | 109.5° |
| N4 | C31 | H33 | 109.5° | 109.5° |
| C22 | S1 | C24 | 89.2° | 89.8° |
| S1 | C22 | N3 | 114.4° | 109.1° |
| S1 | C24 | C23 | 110.1° | 108.3° |
| S1 | C24 | H40 | 125.0° | 125.8° |
| C22 | N3 | C23 | 110.2° | 117.0° |
| C24 | C23 | N3 | 116.1° | 115.8° |
| C24 | C23 | H12 | 122.0° | 122.1° |
| C23 | C24 | H40 | 124.9° | 125.9° |
| N3 | C23 | H12 | 121.9° | 122.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.6° |
| H4 | C13 | H5 | 109.5° | 110.0° |
| H6 | C14 | H7 | 109.4° | 110.7° |
| H8 | C15 | H9 | 109.4° | 110.8° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H21 | C11 | H23 | 109.5° | 109.5° |
| H22 | C11 | H23 | 109.5° | 109.5° |
| H24 | C9 | H25 | 109.5° | 109.5° |
| H24 | C9 | H26 | 109.5° | 109.5° |
| H25 | C9 | H26 | 109.5° | 109.5° |
| H27 | C27 | H28 | 109.5° | 109.5° |
| H29 | C28 | H30 | 109.5° | 109.5° |
| H31 | C31 | H32 | 109.5° | 109.5° |
| H31 | C31 | H33 | 109.5° | 109.5° |
| H32 | C31 | H33 | 109.5° | 109.5° |
| H34 | C30 | H35 | 109.5° | 109.5° |
| H34 | C30 | H36 | 109.5° | 109.4° |
| H35 | C30 | H36 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P | O | C | 129.7° | 120.0° |
| O2 | P | O | O1 | 124.1° | 120.0° |
| O2 | P | C | O1 | 123.5° | 120.0° |
| O2 | P | C | F | 82.7° | 64.9° |
| O2 | P | C | C1 | 42.4° | 175.2° |
| O2 | P | C | F1 | 163.4° | 55.1° |
| O2 | P | O1 | H17 | 0.0° | 179.9° |
| O2 | P | O | H18 | 0.0° | 60.0° |
| C9 | C8 | C11 | C10 | 118.2° | 120.0° |
| C9 | C8 | C11 | C7 | 120.8° | 120.0° |
| C9 | C8 | C10 | C7 | 121.7° | 119.9° |
| C9 | C8 | C7 | N | 49.3° | 59.2° |
| C9 | C8 | C7 | C12 | 172.5° | 179.2° |
| C9 | C8 | C10 | H1 | 180.0° | 175.3° |
| C9 | C8 | C10 | H2 | 60.0° | 64.7° |
| C9 | C8 | C10 | H3 | 60.0° | 55.4° |
| C9 | C8 | C7 | H20 | 69.5° | 60.7° |
| C9 | C8 | C11 | H21 | 180.0° | 60.0° |
| C9 | C8 | C11 | H22 | 60.0° | 60.0° |
| C9 | C8 | C11 | H23 | 60.0° | 179.9° |
| C8 | C9 | H24 | H25 | 120.0° | 120.0° |
| C8 | C9 | H24 | H26 | 120.0° | 120.0° |
| C8 | C9 | H25 | H26 | 120.0° | 120.0° |
| O | P | C | O1 | 111.5° | 120.0° |
| O | P | C | F | 42.3° | 55.1° |
| O | P | C | C1 | 167.4° | 64.8° |
| O | P | C | F1 | 71.6° | 175.1° |
| O | P | O1 | H17 | 124.4° | 59.9° |
| P | C | F | C1 | 125.9° | 120.0° |
| P | C | F | F1 | 118.7° | 120.0° |
| P | C | C1 | C2 | 147.3° | 94.9° |
| P | C | C1 | F1 | 122.2° | 120.0° |
| P | C | C1 | C34 | 39.4° | 85.1° |
| C | P | O1 | H17 | 128.6° | 60.1° |
| C | P | O | H18 | 129.7° | 180.0° |
| O1 | P | C | F | 153.8° | 175.1° |
| O1 | P | C | C1 | 81.1° | 55.2° |
| O1 | P | C | F1 | 39.9° | 64.9° |
| O1 | P | O | H18 | 124.1° | 60.0° |
| C11 | C8 | C10 | C7 | 120.0° | 120.0° |
| C11 | C8 | C7 | N | 169.1° | 60.8° |
| C11 | C8 | C7 | C12 | 67.7° | 59.2° |
| C11 | C8 | C10 | H1 | 61.7° | 55.3° |
| C11 | C8 | C10 | H2 | 58.3° | 175.3° |
| C11 | C8 | C10 | H3 | 178.3° | 64.6° |
| C11 | C8 | C7 | H20 | 50.3° | 179.3° |
| C8 | C11 | H21 | H22 | 120.0° | 120.0° |
| C8 | C11 | H21 | H23 | 120.0° | 120.0° |
| C8 | C11 | H22 | H23 | 120.0° | 120.0° |
| C11 | C8 | C9 | H24 | 180.0° | 60.0° |
| C11 | C8 | C9 | H25 | 60.0° | 180.0° |
| C11 | C8 | C9 | H26 | 60.0° | 60.0° |
| C10 | C8 | C7 | N | 71.3° | 179.2° |
| C10 | C8 | C7 | C12 | 51.9° | 60.8° |
| C8 | C10 | H1 | H2 | 120.0° | 120.0° |
| C8 | C10 | H1 | H3 | 120.0° | 119.9° |
| C8 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C8 | C7 | H20 | 169.9° | 59.2° |
| C10 | C8 | C11 | H21 | 61.8° | 60.0° |
| C10 | C8 | C11 | H22 | 178.2° | 180.0° |
| C10 | C8 | C11 | H23 | 58.2° | 60.1° |
| C10 | C8 | C9 | H24 | 61.9° | 60.0° |
| C10 | C8 | C9 | H25 | 58.1° | 59.9° |
| C10 | C8 | C9 | H26 | 178.1° | 180.0° |
| C8 | C7 | N | C12 | 126.6° | 120.0° |
| C8 | C7 | N | H20 | 118.0° | 120.0° |
| C8 | C7 | N | C6 | 162.0° | 85.0° |
| C8 | C7 | C12 | H20 | 117.9° | 120.0° |
| C8 | C7 | C12 | O5 | 79.9° | 79.8° |
| C8 | C7 | C12 | N1 | 103.6° | 100.2° |
| C7 | C8 | C10 | H1 | 58.3° | 64.7° |
| C7 | C8 | C10 | H2 | 178.3° | 55.2° |
| C7 | C8 | C10 | H3 | 61.6° | 175.3° |
| C8 | C7 | N | H19 | 18.0° | 95.0° |
| C7 | C8 | C11 | H21 | 59.2° | 180.0° |
| C7 | C8 | C11 | H22 | 60.8° | 60.0° |
| C7 | C8 | C11 | H23 | 179.2° | 60.0° |
| C7 | C8 | C9 | H24 | 59.9° | 180.0° |
| C7 | C8 | C9 | H25 | 180.0° | 60.0° |
| C7 | C8 | C9 | H26 | 60.1° | 60.0° |
| F | C | C1 | C2 | 21.2° | 145.1° |
| F | C | C1 | F1 | 111.7° | 120.0° |
| F | C | C1 | C34 | 165.5° | 34.9° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C2 | C1 | C | C34 | 173.3° | 180.0° |
| C2 | C1 | C | F1 | 90.5° | 25.1° |
| C1 | C2 | C3 | C32 | 177.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C34 | C33 | 2.8° | 0.0° |
| C2 | C1 | C34 | H16 | 177.2° | 180.0° |
| C3 | C2 | C1 | C | 171.0° | 180.0° |
| C3 | C2 | C1 | C34 | 2.5° | 0.0° |
| C2 | C3 | C32 | C4 | 177.7° | 179.9° |
| C2 | C3 | C32 | C5 | 176.1° | 179.9° |
| C2 | C3 | C4 | C33 | 1.8° | 0.1° |
| C2 | C3 | C4 | S | 176.9° | 179.8° |
| C2 | C3 | C32 | H13 | 3.9° | 0.0° |
| C | C1 | C34 | C33 | 170.4° | 180.0° |
| C | C1 | C2 | H14 | 9.0° | 0.0° |
| C | C1 | C34 | H16 | 9.5° | 0.1° |
| C34 | C1 | C | F1 | 82.8° | 154.9° |
| C1 | C34 | C33 | H16 | 180.0° | 179.9° |
| C1 | C34 | C33 | C4 | 0.9° | 0.0° |
| C34 | C1 | C2 | H14 | 177.5° | 180.0° |
| C1 | C34 | C33 | H15 | 179.2° | 180.0° |
| C3 | C32 | C5 | H13 | 180.0° | 179.9° |
| C3 | C32 | C5 | C6 | 172.8° | 179.9° |
| C3 | C32 | C5 | S | 1.4° | 0.2° |
| C32 | C3 | C4 | C33 | 179.8° | 180.0° |
| C32 | C3 | C4 | S | 1.1° | 0.2° |
| C32 | C3 | C2 | H14 | 2.7° | 0.0° |
| C5 | C32 | C3 | C4 | 1.6° | 0.0° |
| C32 | C5 | C6 | N | 18.4° | 179.7° |
| C32 | C5 | C6 | S | 174.0° | 179.7° |
| C32 | C5 | S | C4 | 0.6° | 0.3° |
| C32 | C5 | C6 | O6 | 159.6° | 0.3° |
| C3 | C4 | C33 | C34 | 1.5° | 0.0° |
| C3 | C4 | S | C5 | 0.4° | 0.3° |
| C3 | C4 | C33 | S | 178.5° | 179.7° |
| C4 | C3 | C32 | H13 | 178.4° | 179.9° |
| C4 | C3 | C2 | H14 | 179.8° | 179.9° |
| C3 | C4 | C33 | H15 | 178.5° | 180.0° |
| C7 | N | C6 | H19 | 180.0° | 180.0° |
| C7 | N | C6 | C5 | 174.1° | 180.0° |
| N | C7 | C12 | H20 | 116.0° | 120.0° |
| C7 | N | C6 | O6 | 3.9° | 0.0° |
| N | C7 | C12 | O5 | 46.2° | 40.2° |
| N | C7 | C12 | N1 | 130.3° | 139.8° |
| N | C6 | C5 | O6 | 178.1° | 180.0° |
| N | C6 | C5 | S | 167.6° | 0.0° |
| C6 | N | C7 | C12 | 71.4° | 155.0° |
| C6 | N | C7 | H20 | 44.0° | 34.9° |
| C34 | C33 | C4 | H15 | 180.0° | 180.0° |
| C34 | C33 | C4 | S | 177.0° | 179.7° |
| C6 | C5 | S | C4 | 174.7° | 180.0° |
| C6 | C5 | C32 | H13 | 7.2° | 0.1° |
| C5 | C6 | N | H19 | 5.9° | 0.0° |
| C5 | S | C4 | C33 | 179.0° | 180.0° |
| S | C5 | C6 | O6 | 14.4° | 180.0° |
| S | C5 | C32 | H13 | 178.6° | 179.8° |
| C4 | C33 | C34 | H16 | 179.2° | 180.0° |
| S | C4 | C33 | H15 | 3.0° | 0.3° |
| C7 | C12 | O5 | N1 | 176.4° | 180.0° |
| C7 | C12 | N1 | C13 | 6.8° | 5.7° |
| C7 | C12 | N1 | C16 | 176.7° | 174.2° |
| C12 | C7 | N | H19 | 108.6° | 25.0° |
| O6 | C6 | N | H19 | 176.1° | 180.0° |
| O5 | C12 | N1 | C13 | 169.6° | 174.2° |
| O5 | C12 | N1 | C16 | 6.9° | 5.8° |
| O5 | C12 | C7 | H20 | 162.2° | 160.2° |
| C12 | N1 | C13 | C16 | 176.8° | 180.0° |
| C12 | N1 | C13 | C14 | 156.0° | 178.9° |
| C12 | N1 | C16 | C17 | 62.0° | 37.1° |
| C12 | N1 | C16 | C15 | 178.4° | 155.9° |
| C12 | N1 | C13 | H4 | 37.0° | 59.5° |
| C12 | N1 | C13 | H5 | 85.1° | 61.6° |
| C12 | N1 | C16 | H10 | 60.7° | 85.2° |
| N1 | C12 | C7 | H20 | 14.3° | 19.8° |
| N1 | C13 | C14 | H4 | 118.9° | 119.4° |
| N1 | C13 | C14 | H5 | 118.9° | 119.5° |
| N1 | C13 | C14 | C15 | 34.4° | 22.1° |
| C13 | N1 | C16 | C17 | 121.0° | 143.0° |
| C13 | N1 | C16 | C15 | 1.4° | 24.2° |
| N1 | C13 | H4 | H5 | 123.1° | 121.1° |
| N1 | C13 | C14 | H6 | 84.7° | 96.2° |
| N1 | C13 | C14 | H7 | 153.5° | 140.6° |
| C13 | N1 | C16 | H10 | 116.4° | 94.7° |
| C14 | C13 | N1 | C16 | 20.8° | 1.1° |
| C13 | C14 | C15 | H6 | 119.1° | 118.4° |
| C13 | C14 | C15 | H7 | 119.1° | 118.4° |
| C13 | C14 | C15 | C16 | 36.0° | 35.5° |
| C14 | C13 | H4 | H5 | 123.1° | 121.1° |
| C13 | C14 | H6 | H7 | 122.7° | 123.2° |
| C13 | C14 | C15 | H8 | 155.2° | 153.6° |
| C13 | C14 | C15 | H9 | 83.2° | 82.7° |
| N1 | C16 | C17 | O4 | 34.2° | 21.7° |
| N1 | C16 | C15 | C14 | 23.1° | 37.0° |
| N1 | C16 | C17 | C15 | 115.0° | 115.4° |
| N1 | C16 | C17 | H10 | 123.2° | 122.4° |
| N1 | C16 | C15 | H10 | 118.4° | 119.0° |
| N1 | C16 | C17 | N2 | 143.1° | 158.3° |
| C16 | N1 | C13 | H4 | 139.7° | 120.5° |
| C16 | N1 | C13 | H5 | 98.2° | 118.3° |
| N1 | C16 | C15 | H8 | 142.3° | 155.2° |
| N1 | C16 | C15 | H9 | 96.2° | 81.1° |
| O4 | C17 | C16 | N2 | 177.3° | 180.0° |
| O4 | C17 | C16 | C15 | 80.8° | 93.7° |
| O4 | C17 | N2 | C27 | 10.7° | 174.4° |
| O4 | C17 | N2 | C18 | 174.9° | 5.5° |
| O4 | C17 | C16 | H10 | 157.3° | 144.1° |
| C14 | C15 | C16 | C17 | 142.7° | 155.8° |
| C14 | C15 | C16 | H8 | 119.2° | 118.1° |
| C14 | C15 | C16 | H9 | 119.2° | 118.1° |
| C15 | C14 | C13 | H4 | 153.3° | 97.3° |
| C15 | C14 | C13 | H5 | 84.5° | 141.6° |
| C15 | C14 | H6 | H7 | 122.7° | 123.3° |
| C14 | C15 | H8 | H9 | 122.3° | 123.8° |
| C14 | C15 | C16 | H10 | 95.4° | 82.0° |
| C17 | C16 | C15 | H10 | 121.9° | 122.2° |
| C16 | C17 | N2 | C27 | 172.0° | 5.7° |
| C16 | C17 | N2 | C18 | 2.4° | 174.4° |
| C17 | C16 | C15 | H8 | 98.1° | 86.1° |
| C17 | C16 | C15 | H9 | 23.5° | 37.7° |
| C15 | C16 | C17 | N2 | 101.9° | 86.3° |
| C16 | C15 | C14 | H6 | 83.1° | 82.9° |
| C16 | C15 | C14 | H7 | 155.1° | 153.9° |
| C16 | C15 | H8 | H9 | 122.3° | 123.9° |
| C17 | N2 | C27 | C18 | 174.6° | 179.9° |
| C17 | N2 | C27 | C28 | 88.1° | 93.9° |
| C17 | N2 | C18 | C26 | 93.2° | 173.4° |
| C17 | N2 | C18 | C19 | 84.2° | 6.8° |
| N2 | C17 | C16 | H10 | 19.9° | 35.9° |
| C17 | N2 | C27 | H27 | 32.3° | 146.2° |
| C17 | N2 | C27 | H28 | 151.6° | 26.1° |
| N2 | C27 | C28 | H27 | 120.4° | 120.0° |
| N2 | C27 | C28 | H28 | 120.3° | 120.0° |
| C27 | N2 | C18 | C26 | 92.3° | 6.7° |
| C27 | N2 | C18 | C19 | 90.3° | 173.1° |
| N2 | C27 | C28 | C29 | 178.3° | 174.9° |
| N2 | C27 | H27 | H28 | 118.9° | 120.0° |
| N2 | C27 | C28 | H29 | 57.8° | 54.9° |
| N2 | C27 | C28 | H30 | 61.2° | 65.1° |
| C18 | N2 | C27 | C28 | 86.5° | 86.1° |
| N2 | C18 | C26 | C19 | 177.5° | 179.8° |
| N2 | C18 | C26 | C25 | 177.0° | 179.8° |
| N2 | C18 | C19 | C20 | 176.4° | 179.7° |
| C18 | N2 | C27 | H27 | 153.1° | 33.9° |
| C18 | N2 | C27 | H28 | 33.8° | 153.9° |
| N2 | C18 | C26 | H37 | 3.0° | 0.3° |
| N2 | C18 | C19 | H39 | 3.6° | 0.1° |
| C27 | C28 | C29 | O3 | 29.7° | 0.0° |
| C27 | C28 | C29 | H29 | 120.5° | 120.0° |
| C27 | C28 | C29 | H30 | 120.5° | 120.0° |
| C27 | C28 | C29 | N4 | 152.1° | 180.0° |
| C28 | C27 | H27 | H28 | 118.9° | 120.0° |
| C27 | C28 | H29 | H30 | 118.5° | 119.9° |
| O3 | C29 | C28 | N4 | 178.2° | 180.0° |
| O3 | C29 | N4 | C30 | 7.7° | 0.0° |
| O3 | C29 | N4 | C31 | 172.9° | 180.0° |
| O3 | C29 | C28 | H29 | 150.2° | 120.0° |
| O3 | C29 | C28 | H30 | 90.8° | 120.0° |
| C18 | C26 | C25 | H37 | 180.0° | 180.0° |
| C18 | C26 | C25 | C21 | 0.4° | 0.0° |
| C26 | C18 | C19 | C20 | 1.1° | 0.1° |
| C18 | C26 | C25 | H38 | 179.6° | 179.9° |
| C26 | C18 | C19 | H39 | 178.9° | 179.7° |
| C25 | C26 | C18 | C19 | 0.5° | 0.0° |
| C26 | C25 | C21 | H38 | 180.0° | 179.9° |
| C26 | C25 | C21 | C20 | 0.7° | 0.1° |
| C26 | C25 | C21 | C22 | 177.8° | 179.9° |
| C18 | C19 | C20 | H39 | 180.0° | 179.6° |
| C18 | C19 | C20 | C21 | 0.8° | 0.1° |
| C18 | C19 | C20 | H11 | 179.3° | 179.9° |
| C19 | C18 | C26 | H37 | 179.5° | 179.9° |
| C28 | C29 | N4 | C30 | 170.5° | 180.0° |
| C28 | C29 | N4 | C31 | 9.0° | 0.0° |
| C29 | C28 | C27 | H27 | 61.3° | 65.1° |
| C29 | C28 | C27 | H28 | 58.0° | 54.9° |
| C29 | C28 | H29 | H30 | 118.6° | 120.1° |
| C29 | N4 | C30 | C31 | 179.5° | 179.9° |
| N4 | C29 | C28 | H29 | 31.6° | 60.0° |
| N4 | C29 | C28 | H30 | 87.5° | 60.0° |
| C29 | N4 | C31 | H31 | 180.0° | 90.0° |
| C29 | N4 | C31 | H32 | 60.0° | 150.0° |
| C29 | N4 | C31 | H33 | 60.0° | 30.0° |
| C29 | N4 | C30 | H34 | 180.0° | 0.1° |
| C29 | N4 | C30 | H35 | 60.0° | 120.0° |
| C29 | N4 | C30 | H36 | 60.0° | 120.0° |
| C25 | C21 | C20 | C19 | 0.1° | 0.1° |
| C25 | C21 | C20 | C22 | 178.5° | 179.9° |
| C25 | C21 | C22 | S1 | 34.2° | 0.2° |
| C25 | C21 | C22 | N3 | 149.1° | 180.0° |
| C25 | C21 | C20 | H11 | 179.9° | 179.9° |
| C21 | C25 | C26 | H37 | 179.6° | 179.9° |
| C19 | C20 | C21 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 178.4° | 180.0° |
| C20 | C21 | C22 | S1 | 144.3° | 179.9° |
| C20 | C21 | C22 | N3 | 32.4° | 0.1° |
| C20 | C21 | C25 | H38 | 179.3° | 180.0° |
| C21 | C20 | C19 | H39 | 179.2° | 179.7° |
| C21 | C22 | S1 | N3 | 177.0° | 179.8° |
| C21 | C22 | S1 | C24 | 176.4° | 179.8° |
| C21 | C22 | N3 | C23 | 176.3° | 179.9° |
| C22 | C21 | C20 | H11 | 1.6° | 0.1° |
| C22 | C21 | C25 | H38 | 2.2° | 0.1° |
| C30 | N4 | C31 | H31 | 0.6° | 90.0° |
| C30 | N4 | C31 | H32 | 120.5° | 29.9° |
| C30 | N4 | C31 | H33 | 119.5° | 150.0° |
| N4 | C30 | H34 | H35 | 120.0° | 120.0° |
| N4 | C30 | H34 | H36 | 120.0° | 119.9° |
| N4 | C30 | H35 | H36 | 120.0° | 120.0° |
| N4 | C31 | H31 | H32 | 120.0° | 120.0° |
| N4 | C31 | H31 | H33 | 120.0° | 120.0° |
| N4 | C31 | H32 | H33 | 120.0° | 120.0° |
| C31 | N4 | C30 | H34 | 0.5° | 180.0° |
| C31 | N4 | C30 | H35 | 119.5° | 60.0° |
| C31 | N4 | C30 | H36 | 120.5° | 60.1° |
| C22 | S1 | C24 | C23 | 0.3° | 0.1° |
| S1 | C22 | N3 | C23 | 0.6° | 0.1° |
| C22 | S1 | C24 | H40 | 179.7° | 179.9° |
| C24 | S1 | C22 | N3 | 0.6° | 0.0° |
| S1 | C24 | C23 | H40 | 180.0° | 180.0° |
| S1 | C24 | C23 | N3 | 0.0° | 0.2° |
| S1 | C24 | C23 | H12 | 180.0° | 180.0° |
| C22 | N3 | C23 | C24 | 0.4° | 0.3° |
| C22 | N3 | C23 | H12 | 179.6° | 180.0° |
| C24 | C23 | N3 | H12 | 180.0° | 179.8° |
| N3 | C23 | C24 | H40 | 180.0° | 179.8° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H4 | C13 | C14 | H6 | 34.3° | 144.4° |
| H4 | C13 | C14 | H7 | 87.6° | 21.1° |
| H5 | C13 | C14 | H6 | 156.4° | 23.3° |
| H5 | C13 | C14 | H7 | 34.6° | 100.0° |
| H6 | C14 | C15 | H8 | 36.1° | 35.3° |
| H6 | C14 | C15 | H9 | 157.7° | 159.0° |
| H7 | C14 | C15 | H8 | 85.7° | 88.0° |
| H7 | C14 | C15 | H9 | 35.9° | 35.7° |
| H8 | C15 | C16 | H10 | 23.8° | 36.2° |
| H9 | C15 | C16 | H10 | 145.4° | 159.9° |
| H11 | C20 | C19 | H39 | 0.8° | 0.3° |
| H12 | C23 | C24 | H40 | 0.0° | 0.0° |
| H15 | C33 | C34 | H16 | 0.8° | 0.1° |
| H19 | N | C7 | H20 | 136.1° | 145.1° |
| H21 | C11 | H22 | H23 | 120.0° | 120.0° |
| H24 | C9 | H25 | H26 | 120.0° | 120.0° |
| H27 | C27 | C28 | H29 | 178.2° | 174.9° |
| H27 | C27 | C28 | H30 | 59.2° | 54.9° |
| H28 | C27 | C28 | H29 | 62.5° | 65.1° |
| H28 | C27 | C28 | H30 | 178.5° | 174.9° |
| H31 | C31 | H32 | H33 | 120.0° | 120.0° |
| H34 | C30 | H35 | H36 | 120.0° | 120.0° |
| H37 | C26 | C25 | H38 | 0.4° | 0.0° |
