MQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | P | doub | 1.48Å | 1.49Å | |
| O | P | sing | 1.61Å | 1.54Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| P | C | sing | 1.82Å | 1.88Å | |
| P | O1 | sing | 1.61Å | 1.53Å | |
| F1 | C | sing | 1.40Å | 1.34Å | |
| C | C1 | sing | 1.51Å | 1.55Å | |
| C | F | sing | 1.40Å | 1.35Å | |
| C11 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C1 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C31 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C33 | C32 | doub | 1.37Å | 1.39Å | Aromatic |
| C31 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C32 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | S | sing | 1.75Å | 1.75Å | Aromatic |
| N | C7 | sing | 1.47Å | 1.45Å | |
| N | C6 | sing | 1.35Å | 1.34Å | |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C12 | O6 | doub | 1.21Å | 1.21Å | |
| C12 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.55Å | 1.51Å | |
| O5 | C17 | doub | 1.21Å | 1.22Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C26 | sing | 1.46Å | 1.47Å | |
| N2 | C18 | sing | 1.40Å | 1.44Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.43Å | Aromatic |
| C20 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.33Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| C22 | O3 | sing | 1.34Å | 1.38Å | Aromatic |
| C28 | O4 | doub | 1.21Å | 1.23Å | |
| C28 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C29 | sing | 1.47Å | 1.46Å | |
| N3 | C30 | sing | 1.46Å | 1.46Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.08Å | 1.08Å | |
| C32 | H16 | sing | 1.08Å | 1.08Å | |
| C33 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| O | H19 | sing | 0.97Å | 0.95Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | 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 | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P | O | 113.4° | 109.5° |
| O2 | P | C | 118.8° | 109.5° |
| O2 | P | O1 | 113.5° | 109.5° |
| O | P | C | 103.5° | 109.5° |
| O | P | O1 | 107.4° | 109.5° |
| P | O | H19 | 109.5° | 114.0° |
| C10 | C8 | C11 | 109.5° | 109.5° |
| C10 | C8 | C9 | 108.1° | 109.5° |
| C10 | C8 | C7 | 110.3° | 109.4° |
| C8 | C10 | H25 | 109.5° | 109.5° |
| C8 | C10 | H26 | 109.5° | 109.4° |
| C8 | C10 | H27 | 109.5° | 109.5° |
| C | P | O1 | 98.7° | 109.5° |
| P | C | F1 | 108.3° | 109.5° |
| P | C | C1 | 115.3° | 109.5° |
| P | C | F | 111.1° | 109.4° |
| P | O1 | H18 | 109.5° | 113.9° |
| F1 | C | C1 | 111.2° | 109.5° |
| F1 | C | F | 100.8° | 109.5° |
| C1 | C | F | 109.1° | 109.5° |
| C | C1 | C2 | 120.2° | 119.6° |
| C | C1 | C33 | 121.1° | 119.7° |
| C11 | C8 | C9 | 108.9° | 109.5° |
| C11 | C8 | C7 | 108.9° | 109.5° |
| C8 | C11 | H22 | 109.5° | 109.5° |
| C8 | C11 | H23 | 109.5° | 109.5° |
| C8 | C11 | H24 | 109.5° | 109.5° |
| C9 | C8 | C7 | 111.1° | 109.4° |
| C8 | C9 | H2 | 109.5° | 109.5° |
| C8 | C9 | H3 | 109.4° | 109.4° |
| C8 | C9 | H4 | 109.5° | 109.5° |
| C8 | C7 | N | 111.6° | 109.5° |
| C8 | C7 | C12 | 112.7° | 109.5° |
| C8 | C7 | H21 | 107.8° | 109.5° |
| C1 | C2 | C3 | 121.7° | 120.5° |
| C2 | C1 | C33 | 118.7° | 120.7° |
| C1 | C2 | H1 | 119.2° | 119.7° |
| C2 | C3 | C31 | 131.9° | 128.9° |
| C2 | C3 | C4 | 118.2° | 118.6° |
| C3 | C2 | H1 | 119.1° | 119.8° |
| C1 | C33 | C32 | 121.3° | 120.2° |
| C1 | C33 | H17 | 119.4° | 119.9° |
| C31 | C3 | C4 | 109.9° | 112.5° |
| C3 | C31 | C5 | 114.5° | 115.6° |
| C3 | C31 | H15 | 122.8° | 122.1° |
| C3 | C4 | C32 | 120.6° | 119.9° |
| C3 | C4 | S | 112.6° | 109.5° |
| C33 | C32 | C4 | 119.5° | 120.2° |
| C33 | C32 | H16 | 120.2° | 119.9° |
| C32 | C33 | H17 | 119.3° | 119.9° |
| C31 | C5 | C6 | 131.9° | 124.7° |
| C31 | C5 | S | 112.1° | 110.7° |
| C5 | C31 | H15 | 122.8° | 122.2° |
| C32 | C4 | S | 126.8° | 130.6° |
| C4 | C32 | H16 | 120.3° | 120.0° |
| C4 | S | C5 | 90.9° | 91.6° |
| C6 | C5 | S | 116.0° | 124.7° |
| C5 | C6 | N | 115.8° | 120.0° |
| C5 | C6 | O7 | 121.0° | 120.0° |
| C7 | N | C6 | 120.8° | 120.0° |
| N | C7 | C12 | 107.3° | 109.5° |
| C7 | N | H20 | 119.6° | 119.9° |
| N | C7 | H21 | 109.2° | 109.4° |
| N | C6 | O7 | 123.2° | 120.1° |
| C6 | N | H20 | 119.6° | 120.1° |
| C7 | C12 | O6 | 119.4° | 120.0° |
| C7 | C12 | N1 | 119.2° | 120.0° |
| C12 | C7 | H21 | 108.1° | 109.5° |
| O6 | C12 | N1 | 121.4° | 120.0° |
| C12 | N1 | C13 | 125.6° | 125.6° |
| C12 | N1 | C16 | 122.6° | 125.6° |
| N1 | C13 | C14 | 103.4° | 104.7° |
| C13 | N1 | C16 | 111.8° | 108.7° |
| N1 | C13 | H33 | 111.0° | 110.4° |
| N1 | C13 | H34 | 111.0° | 110.4° |
| C13 | C14 | C15 | 103.9° | 101.5° |
| C13 | C14 | H31 | 110.8° | 111.2° |
| C13 | C14 | H32 | 110.8° | 111.0° |
| C14 | C13 | H33 | 111.0° | 110.5° |
| C14 | C13 | H34 | 111.0° | 110.3° |
| N1 | C16 | C15 | 102.7° | 107.3° |
| N1 | C16 | C17 | 115.6° | 109.9° |
| N1 | C16 | H28 | 109.5° | 109.9° |
| C14 | C15 | C16 | 103.1° | 102.9° |
| C14 | C15 | H29 | 111.1° | 110.7° |
| C14 | C15 | H30 | 111.0° | 110.8° |
| C15 | C14 | H31 | 110.8° | 111.0° |
| C15 | C14 | H32 | 110.8° | 111.0° |
| O5 | C17 | C16 | 120.6° | 120.0° |
| O5 | C17 | N2 | 120.7° | 120.0° |
| C15 | C16 | C17 | 111.4° | 109.9° |
| C15 | C16 | H28 | 108.7° | 109.9° |
| C16 | C15 | H29 | 111.0° | 110.8° |
| C16 | C15 | H30 | 111.1° | 110.7° |
| C16 | C17 | N2 | 118.7° | 120.0° |
| C17 | C16 | H28 | 108.6° | 110.0° |
| C17 | N2 | C26 | 117.2° | 120.0° |
| C17 | N2 | C18 | 123.3° | 120.0° |
| C26 | N2 | C18 | 117.2° | 120.0° |
| N2 | C26 | C27 | 112.6° | 109.5° |
| N2 | C26 | H8 | 108.7° | 109.5° |
| N2 | C26 | H9 | 108.7° | 109.5° |
| N2 | C18 | C19 | 119.9° | 119.9° |
| N2 | C18 | C25 | 120.0° | 120.0° |
| C26 | C27 | C28 | 113.5° | 109.5° |
| C27 | C26 | H8 | 108.7° | 109.5° |
| C27 | C26 | H9 | 108.7° | 109.4° |
| C26 | C27 | H10 | 108.4° | 109.5° |
| C26 | C27 | H11 | 108.5° | 109.5° |
| C18 | C19 | C20 | 119.5° | 119.5° |
| C19 | C18 | C25 | 120.1° | 120.1° |
| C18 | C19 | H5 | 120.2° | 120.2° |
| C19 | C20 | C21 | 136.3° | 134.3° |
| C19 | C20 | C23 | 118.2° | 120.2° |
| C20 | C19 | H5 | 120.3° | 120.2° |
| C18 | C25 | C24 | 120.9° | 120.6° |
| C18 | C25 | H7 | 119.6° | 119.7° |
| C21 | C20 | C23 | 105.4° | 105.5° |
| C20 | C21 | C22 | 106.6° | 106.2° |
| C20 | C21 | H39 | 126.7° | 126.9° |
| C20 | C23 | C24 | 123.7° | 119.4° |
| C20 | C23 | O3 | 110.7° | 107.3° |
| C27 | C28 | O4 | 121.2° | 120.0° |
| C27 | C28 | N3 | 117.6° | 120.0° |
| C28 | C27 | H10 | 108.5° | 109.4° |
| C28 | C27 | H11 | 108.4° | 109.5° |
| C25 | C24 | C23 | 117.6° | 120.0° |
| C25 | C24 | H6 | 121.2° | 120.0° |
| C24 | C25 | H7 | 119.6° | 119.6° |
| C21 | C22 | O3 | 112.4° | 110.2° |
| C21 | C22 | H38 | 123.8° | 124.9° |
| C22 | C21 | H39 | 126.7° | 127.0° |
| C24 | C23 | O3 | 125.5° | 133.3° |
| C23 | C24 | H6 | 121.2° | 120.0° |
| C23 | O3 | C22 | 104.8° | 110.9° |
| O3 | C22 | H38 | 123.8° | 124.9° |
| O4 | C28 | N3 | 121.2° | 120.0° |
| C28 | N3 | C29 | 122.3° | 120.0° |
| C28 | N3 | C30 | 122.1° | 120.0° |
| C29 | N3 | C30 | 115.6° | 120.0° |
| N3 | C29 | H12 | 109.5° | 109.5° |
| N3 | C29 | H13 | 109.5° | 109.5° |
| N3 | C29 | H14 | 109.5° | 109.5° |
| N3 | C30 | H35 | 109.5° | 109.5° |
| N3 | C30 | H36 | 109.5° | 109.5° |
| N3 | C30 | H37 | 109.5° | 109.5° |
| H2 | C9 | H3 | 109.4° | 109.5° |
| H2 | C9 | H4 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H8 | C26 | H9 | 109.5° | 109.4° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H14 | 109.5° | 109.5° |
| H13 | C29 | H14 | 109.5° | 109.4° |
| H22 | C11 | H23 | 109.5° | 109.4° |
| H22 | C11 | H24 | 109.4° | 109.5° |
| H23 | C11 | H24 | 109.5° | 109.4° |
| H25 | C10 | H26 | 109.5° | 109.5° |
| H25 | C10 | H27 | 109.5° | 109.5° |
| H26 | C10 | H27 | 109.5° | 109.5° |
| H29 | C15 | H30 | 109.4° | 110.7° |
| H31 | C14 | H32 | 109.5° | 110.9° |
| H33 | C13 | H34 | 109.5° | 110.4° |
| H35 | C30 | H36 | 109.5° | 109.5° |
| H35 | C30 | H37 | 109.4° | 109.4° |
| H36 | C30 | H37 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P | O | C | 130.1° | 120.0° |
| O2 | P | O | O1 | 126.2° | 120.0° |
| O2 | P | C | O1 | 122.9° | 120.0° |
| O2 | P | C | F1 | 90.1° | 55.0° |
| O2 | P | C | C1 | 35.2° | 175.1° |
| O2 | P | C | F | 160.1° | 64.9° |
| O2 | P | O1 | H18 | 0.0° | 60.1° |
| O2 | P | O | H19 | 0.0° | 175.1° |
| O | P | C | O1 | 110.3° | 120.0° |
| O | P | C | F1 | 36.7° | 175.0° |
| O | P | C | C1 | 162.0° | 64.9° |
| O | P | C | F | 73.1° | 55.1° |
| O | P | O1 | H18 | 126.2° | 59.9° |
| C10 | C8 | C11 | C9 | 118.0° | 120.0° |
| C10 | C8 | C11 | C7 | 120.7° | 120.0° |
| C10 | C8 | C9 | C7 | 121.2° | 119.9° |
| C10 | C8 | C7 | N | 54.0° | 179.6° |
| C10 | C8 | C7 | C12 | 174.8° | 60.4° |
| C10 | C8 | C9 | H2 | 180.0° | 60.0° |
| C10 | C8 | C9 | H3 | 60.0° | 60.1° |
| C10 | C8 | C9 | H4 | 60.0° | 180.0° |
| C10 | C8 | C7 | H21 | 65.9° | 59.6° |
| C10 | C8 | C11 | H22 | 180.0° | 60.0° |
| C10 | C8 | C11 | H23 | 60.0° | 60.0° |
| C10 | C8 | C11 | H24 | 60.0° | 180.0° |
| C8 | C10 | H25 | H26 | 120.0° | 120.0° |
| C8 | C10 | H25 | H27 | 120.0° | 120.0° |
| C8 | C10 | H26 | H27 | 120.0° | 120.0° |
| P | C | F1 | C1 | 127.7° | 120.0° |
| P | C | F1 | F | 116.7° | 120.0° |
| P | C | C1 | F | 125.9° | 120.0° |
| P | C | C1 | C2 | 150.6° | 85.5° |
| P | C | C1 | C33 | 30.4° | 94.8° |
| C | P | O1 | H18 | 126.6° | 180.0° |
| C | P | O | H19 | 130.1° | 55.0° |
| O1 | P | C | F1 | 147.0° | 64.9° |
| O1 | P | C | C1 | 87.7° | 55.1° |
| O1 | P | C | F | 37.2° | 175.1° |
| O1 | P | O | H19 | 126.2° | 64.9° |
| F1 | C | C1 | F | 110.3° | 120.0° |
| F1 | C | C1 | C2 | 26.8° | 34.5° |
| F1 | C | C1 | C33 | 154.1° | 145.1° |
| C | C1 | C2 | C33 | 179.1° | 179.7° |
| C | C1 | C2 | C3 | 179.3° | 179.7° |
| C | C1 | C33 | C32 | 179.2° | 179.8° |
| C | C1 | C2 | H1 | 0.6° | 0.3° |
| C | C1 | C33 | H17 | 0.9° | 0.3° |
| F | C | C1 | C2 | 83.5° | 154.5° |
| F | C | C1 | C33 | 95.5° | 25.2° |
| C11 | C8 | C9 | C7 | 120.0° | 120.0° |
| C11 | C8 | C7 | N | 174.2° | 59.6° |
| C11 | C8 | C7 | C12 | 65.0° | 179.6° |
| C11 | C8 | C9 | H2 | 61.1° | 180.0° |
| C11 | C8 | C9 | H3 | 58.9° | 60.0° |
| C11 | C8 | C9 | H4 | 178.9° | 60.0° |
| C11 | C8 | C7 | H21 | 54.2° | 60.4° |
| C8 | C11 | H22 | H23 | 120.0° | 120.0° |
| C8 | C11 | H22 | H24 | 120.0° | 120.1° |
| C8 | C11 | H23 | H24 | 120.0° | 120.0° |
| C11 | C8 | C10 | H25 | 180.0° | 175.2° |
| C11 | C8 | C10 | H26 | 60.0° | 55.3° |
| C11 | C8 | C10 | H27 | 60.0° | 64.7° |
| C9 | C8 | C7 | N | 65.9° | 60.4° |
| C9 | C8 | C7 | C12 | 54.9° | 59.6° |
| C8 | C9 | H2 | H3 | 120.0° | 120.0° |
| C8 | C9 | H2 | H4 | 120.0° | 120.0° |
| C8 | C9 | H3 | H4 | 120.0° | 120.0° |
| C9 | C8 | C7 | H21 | 174.2° | 179.6° |
| C9 | C8 | C11 | H22 | 62.0° | 60.0° |
| C9 | C8 | C11 | H23 | 178.0° | 180.0° |
| C9 | C8 | C11 | H24 | 58.0° | 60.0° |
| C9 | C8 | C10 | H25 | 61.5° | 64.7° |
| C9 | C8 | C10 | H26 | 58.5° | 175.3° |
| C9 | C8 | C10 | H27 | 178.5° | 55.3° |
| C8 | C7 | N | C12 | 123.9° | 120.0° |
| C8 | C7 | N | H21 | 119.1° | 120.0° |
| C8 | C7 | N | C6 | 135.3° | 85.0° |
| C8 | C7 | C12 | H21 | 119.1° | 120.1° |
| C8 | C7 | C12 | O6 | 48.3° | 84.7° |
| C8 | C7 | C12 | N1 | 129.9° | 95.3° |
| C7 | C8 | C9 | H2 | 58.9° | 60.0° |
| C7 | C8 | C9 | H3 | 178.8° | 180.0° |
| C7 | C8 | C9 | H4 | 61.2° | 60.1° |
| C8 | C7 | N | H20 | 44.7° | 95.0° |
| C7 | C8 | C11 | H22 | 59.3° | 179.9° |
| C7 | C8 | C11 | H23 | 60.7° | 60.0° |
| C7 | C8 | C11 | H24 | 179.3° | 60.0° |
| C7 | C8 | C10 | H25 | 60.2° | 55.2° |
| C7 | C8 | C10 | H26 | 179.8° | 64.8° |
| C7 | C8 | C10 | H27 | 59.8° | 175.2° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C31 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C33 | C32 | 0.1° | 0.1° |
| C2 | C1 | C33 | H17 | 179.9° | 179.9° |
| C3 | C2 | C1 | C33 | 0.3° | 0.1° |
| C2 | C3 | C31 | C4 | 179.1° | 180.0° |
| C2 | C3 | C31 | C5 | 178.4° | 180.0° |
| C2 | C3 | C4 | C32 | 0.0° | 0.0° |
| C2 | C3 | C4 | S | 179.0° | 180.0° |
| C2 | C3 | C31 | H15 | 1.6° | 0.1° |
| C1 | C33 | C32 | H17 | 180.0° | 180.0° |
| C1 | C33 | C32 | C4 | 0.1° | 0.1° |
| C33 | C1 | C2 | H1 | 179.7° | 180.0° |
| C1 | C33 | C32 | H16 | 179.9° | 179.9° |
| C3 | C31 | C5 | H15 | 180.0° | 180.0° |
| C31 | C3 | C4 | C32 | 179.3° | 180.0° |
| C31 | C3 | C4 | S | 0.2° | 0.1° |
| C3 | C31 | C5 | C6 | 176.5° | 180.0° |
| C3 | C31 | C5 | S | 0.8° | 0.0° |
| C31 | C3 | C2 | H1 | 0.7° | 0.0° |
| C3 | C4 | C32 | C33 | 0.1° | 0.0° |
| C4 | C3 | C31 | C5 | 0.7° | 0.0° |
| C3 | C4 | C32 | S | 178.9° | 179.9° |
| C3 | C4 | S | C5 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 179.9° |
| C4 | C3 | C31 | H15 | 179.3° | 179.9° |
| C3 | C4 | C32 | H16 | 179.9° | 180.0° |
| C33 | C32 | C4 | H16 | 180.0° | 180.0° |
| C33 | C32 | C4 | S | 179.0° | 179.9° |
| C31 | C5 | S | C4 | 0.6° | 0.0° |
| C31 | C5 | C6 | S | 177.2° | 180.0° |
| C31 | C5 | C6 | N | 3.4° | 180.0° |
| C31 | C5 | C6 | O7 | 177.7° | 0.0° |
| C32 | C4 | S | C5 | 178.8° | 180.0° |
| C4 | C32 | C33 | H17 | 179.9° | 180.0° |
| C4 | S | C5 | C6 | 177.2° | 179.9° |
| S | C4 | C32 | H16 | 1.0° | 0.1° |
| C5 | C6 | N | C7 | 170.2° | 180.0° |
| C5 | C6 | N | O7 | 178.8° | 180.0° |
| C6 | C5 | C31 | H15 | 3.5° | 0.0° |
| C5 | C6 | N | H20 | 9.8° | 0.0° |
| S | C5 | C6 | N | 173.8° | 0.0° |
| S | C5 | C6 | O7 | 5.0° | 180.0° |
| S | C5 | C31 | H15 | 179.2° | 179.9° |
| C7 | N | C6 | H20 | 180.0° | 180.0° |
| N | C7 | C12 | H21 | 117.7° | 119.9° |
| C7 | N | C6 | O7 | 11.0° | 0.0° |
| N | C7 | C12 | O6 | 74.9° | 35.3° |
| N | C7 | C12 | N1 | 106.8° | 144.7° |
| C6 | N | C7 | C12 | 100.8° | 155.0° |
| C6 | N | C7 | H21 | 16.1° | 35.0° |
| C7 | C12 | O6 | N1 | 178.2° | 180.0° |
| C7 | C12 | N1 | C13 | 12.8° | 5.6° |
| C7 | C12 | N1 | C16 | 166.3° | 174.6° |
| C12 | C7 | N | H20 | 79.2° | 25.0° |
| O7 | C6 | N | H20 | 169.0° | 180.0° |
| O6 | C12 | N1 | C13 | 165.4° | 174.4° |
| O6 | C12 | N1 | C16 | 15.4° | 5.4° |
| O6 | C12 | C7 | H21 | 167.4° | 155.3° |
| C12 | N1 | C13 | C16 | 179.2° | 179.8° |
| C12 | N1 | C13 | C14 | 169.8° | 155.8° |
| C12 | N1 | C16 | C15 | 166.3° | 179.0° |
| C12 | N1 | C16 | C17 | 44.8° | 59.5° |
| N1 | C12 | C7 | H21 | 10.8° | 24.7° |
| C12 | N1 | C16 | H28 | 78.3° | 61.6° |
| C12 | N1 | C13 | H33 | 50.7° | 85.3° |
| C12 | N1 | C13 | H34 | 71.2° | 37.0° |
| N1 | C13 | C14 | H33 | 119.0° | 118.8° |
| N1 | C13 | C14 | H34 | 119.0° | 118.8° |
| N1 | C13 | C14 | C15 | 30.0° | 37.3° |
| C13 | N1 | C16 | C15 | 14.5° | 1.3° |
| C13 | N1 | C16 | C17 | 136.0° | 120.7° |
| C13 | N1 | C16 | H28 | 100.9° | 118.2° |
| N1 | C13 | C14 | H31 | 89.1° | 80.8° |
| N1 | C13 | C14 | H32 | 149.1° | 155.2° |
| N1 | C13 | H33 | H34 | 122.8° | 122.4° |
| C14 | C13 | N1 | C16 | 9.5° | 24.4° |
| C13 | C14 | C15 | H31 | 119.1° | 118.2° |
| C13 | C14 | C15 | H32 | 119.1° | 118.0° |
| C13 | C14 | C15 | C16 | 39.1° | 35.6° |
| C13 | C14 | C15 | H29 | 158.1° | 154.0° |
| C13 | C14 | C15 | H30 | 79.9° | 82.8° |
| C13 | C14 | H31 | H32 | 122.6° | 123.9° |
| C14 | C13 | H33 | H34 | 122.8° | 122.3° |
| N1 | C16 | C15 | C14 | 32.6° | 22.2° |
| N1 | C16 | C17 | O5 | 16.8° | 3.6° |
| N1 | C16 | C15 | C17 | 124.4° | 119.4° |
| N1 | C16 | C15 | H28 | 116.0° | 119.4° |
| N1 | C16 | C17 | H28 | 123.6° | 121.1° |
| N1 | C16 | C17 | N2 | 162.5° | 176.4° |
| N1 | C16 | C15 | H29 | 151.6° | 140.5° |
| N1 | C16 | C15 | H30 | 86.4° | 96.3° |
| C16 | N1 | C13 | H33 | 128.5° | 94.4° |
| C16 | N1 | C13 | H34 | 109.6° | 143.2° |
| C14 | C15 | C16 | H29 | 119.0° | 118.3° |
| C14 | C15 | C16 | H30 | 119.0° | 118.5° |
| C14 | C15 | C16 | C17 | 157.0° | 97.3° |
| C14 | C15 | C16 | H28 | 83.4° | 141.6° |
| C14 | C15 | H29 | H30 | 122.9° | 123.3° |
| C15 | C14 | H31 | H32 | 122.5° | 123.9° |
| C15 | C14 | C13 | H33 | 149.0° | 81.5° |
| C15 | C14 | C13 | H34 | 89.0° | 156.1° |
| O5 | C17 | C16 | C15 | 100.0° | 121.4° |
| O5 | C17 | C16 | N2 | 179.3° | 180.0° |
| O5 | C17 | N2 | C26 | 41.2° | 18.0° |
| O5 | C17 | N2 | C18 | 156.8° | 162.0° |
| O5 | C17 | C16 | H28 | 140.3° | 117.5° |
| C15 | C16 | C17 | H28 | 119.7° | 121.1° |
| C15 | C16 | C17 | N2 | 80.7° | 58.6° |
| C16 | C15 | H29 | H30 | 123.0° | 123.2° |
| C16 | C15 | C14 | H31 | 80.0° | 82.6° |
| C16 | C15 | C14 | H32 | 158.3° | 153.6° |
| C16 | C17 | N2 | C26 | 139.5° | 162.1° |
| C16 | C17 | N2 | C18 | 22.5° | 18.0° |
| C17 | C16 | C15 | H29 | 84.0° | 21.1° |
| C17 | C16 | C15 | H30 | 38.0° | 144.2° |
| C17 | N2 | C26 | C18 | 163.1° | 180.0° |
| C17 | N2 | C26 | C27 | 146.4° | 90.0° |
| C17 | N2 | C18 | C19 | 80.5° | 28.4° |
| C17 | N2 | C18 | C25 | 98.9° | 151.7° |
| C17 | N2 | C26 | H8 | 93.1° | 30.0° |
| C17 | N2 | C26 | H9 | 25.9° | 150.0° |
| N2 | C17 | C16 | H28 | 39.0° | 62.5° |
| N2 | C26 | C27 | H8 | 120.5° | 120.1° |
| N2 | C26 | C27 | H9 | 120.5° | 120.0° |
| C26 | N2 | C18 | C19 | 117.5° | 151.7° |
| C26 | N2 | C18 | C25 | 63.1° | 28.3° |
| N2 | C26 | C27 | C28 | 113.3° | 180.0° |
| N2 | C26 | H8 | H9 | 118.5° | 120.0° |
| N2 | C26 | C27 | H10 | 126.1° | 60.1° |
| N2 | C26 | C27 | H11 | 7.3° | 60.0° |
| C18 | N2 | C26 | C27 | 50.5° | 90.0° |
| N2 | C18 | C19 | C25 | 179.4° | 180.0° |
| N2 | C18 | C19 | C20 | 178.3° | 180.0° |
| N2 | C18 | C25 | C24 | 178.6° | 179.9° |
| N2 | C18 | C19 | H5 | 1.8° | 0.2° |
| N2 | C18 | C25 | H7 | 1.4° | 0.0° |
| C18 | N2 | C26 | H8 | 70.0° | 149.9° |
| C18 | N2 | C26 | H9 | 171.0° | 30.0° |
| C26 | C27 | C28 | H10 | 120.6° | 120.0° |
| C26 | C27 | C28 | H11 | 120.6° | 120.0° |
| C26 | C27 | C28 | O4 | 2.0° | 0.0° |
| C26 | C27 | C28 | N3 | 178.0° | 180.0° |
| C27 | C26 | H8 | H9 | 118.6° | 119.9° |
| C26 | C27 | H10 | H11 | 118.2° | 120.0° |
| C18 | C19 | C20 | H5 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 174.2° | 180.0° |
| C18 | C19 | C20 | C23 | 0.2° | 0.1° |
| C19 | C18 | C25 | C24 | 0.8° | 0.0° |
| C19 | C18 | C25 | H7 | 179.2° | 180.0° |
| C20 | C19 | C18 | C25 | 1.1° | 0.0° |
| C19 | C20 | C21 | C23 | 174.9° | 180.0° |
| C19 | C20 | C21 | C22 | 175.2° | 180.0° |
| C19 | C20 | C23 | C24 | 1.1° | 0.1° |
| C19 | C20 | C23 | O3 | 176.5° | 180.0° |
| C19 | C20 | C21 | H39 | 4.8° | 0.0° |
| C18 | C25 | C24 | H7 | 180.0° | 180.0° |
| C18 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C18 | C19 | H5 | 178.9° | 179.8° |
| C18 | C25 | C24 | H6 | 179.6° | 179.9° |
| C20 | C21 | C22 | H39 | 180.0° | 180.0° |
| C21 | C20 | C23 | C24 | 177.1° | 180.0° |
| C21 | C20 | C23 | O3 | 0.5° | 0.0° |
| C20 | C21 | C22 | O3 | 0.0° | 0.0° |
| C21 | C20 | C19 | H5 | 5.8° | 0.2° |
| C20 | C21 | C22 | H38 | 180.0° | 179.9° |
| C20 | C23 | C24 | C25 | 1.4° | 0.0° |
| C23 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C23 | C24 | O3 | 177.2° | 179.9° |
| C20 | C23 | O3 | C22 | 0.5° | 0.0° |
| C23 | C20 | C19 | H5 | 179.8° | 179.7° |
| C20 | C23 | C24 | H6 | 178.6° | 179.9° |
| C23 | C20 | C21 | H39 | 179.8° | 180.0° |
| C27 | C28 | O4 | N3 | 180.0° | 180.0° |
| C27 | C28 | N3 | C29 | 68.4° | 180.0° |
| C27 | C28 | N3 | C30 | 111.6° | 0.0° |
| C28 | C27 | C26 | H8 | 7.1° | 59.9° |
| C28 | C27 | C26 | H9 | 126.2° | 60.0° |
| C28 | C27 | H10 | H11 | 118.2° | 120.0° |
| C25 | C24 | C23 | H6 | 180.0° | 179.9° |
| C25 | C24 | C23 | O3 | 175.8° | 179.9° |
| C21 | C22 | O3 | C23 | 0.3° | 0.0° |
| C21 | C22 | O3 | H38 | 180.0° | 179.9° |
| C24 | C23 | O3 | C22 | 177.0° | 180.0° |
| C23 | C24 | C25 | H7 | 179.6° | 180.0° |
| O3 | C23 | C24 | H6 | 4.2° | 0.0° |
| C23 | O3 | C22 | H38 | 179.7° | 179.9° |
| O3 | C22 | C21 | H39 | 179.9° | 180.0° |
| O4 | C28 | N3 | C29 | 111.5° | 0.0° |
| O4 | C28 | N3 | C30 | 68.5° | 180.0° |
| O4 | C28 | C27 | H10 | 122.6° | 120.0° |
| O4 | C28 | C27 | H11 | 118.6° | 120.0° |
| C28 | N3 | C29 | C30 | 180.0° | 180.0° |
| N3 | C28 | C27 | H10 | 57.4° | 60.0° |
| N3 | C28 | C27 | H11 | 61.4° | 60.0° |
| C28 | N3 | C29 | H12 | 180.0° | 90.0° |
| C28 | N3 | C29 | H13 | 60.0° | 149.9° |
| C28 | N3 | C29 | H14 | 60.0° | 30.0° |
| C28 | N3 | C30 | H35 | 180.0° | 0.0° |
| C28 | N3 | C30 | H36 | 60.0° | 120.0° |
| C28 | N3 | C30 | H37 | 60.0° | 120.0° |
| N3 | C29 | H12 | H13 | 120.0° | 120.0° |
| N3 | C29 | H12 | H14 | 120.0° | 120.0° |
| N3 | C29 | H13 | H14 | 120.0° | 120.0° |
| C29 | N3 | C30 | H35 | 0.0° | 180.0° |
| C29 | N3 | C30 | H36 | 120.0° | 60.0° |
| C29 | N3 | C30 | H37 | 120.0° | 60.0° |
| C30 | N3 | C29 | H12 | 0.0° | 90.0° |
| C30 | N3 | C29 | H13 | 120.0° | 30.0° |
| C30 | N3 | C29 | H14 | 120.0° | 150.0° |
| N3 | C30 | H35 | H36 | 120.0° | 120.1° |
| N3 | C30 | H35 | H37 | 120.0° | 120.0° |
| N3 | C30 | H36 | H37 | 120.0° | 120.0° |
| H2 | C9 | H3 | H4 | 120.0° | 120.0° |
| H6 | C24 | C25 | H7 | 0.4° | 0.1° |
| H8 | C26 | C27 | H10 | 113.4° | 60.0° |
| H8 | C26 | C27 | H11 | 127.7° | 179.9° |
| H9 | C26 | C27 | H10 | 5.6° | 180.0° |
| H9 | C26 | C27 | H11 | 113.2° | 60.0° |
| H12 | C29 | H13 | H14 | 120.0° | 120.0° |
| H16 | C32 | C33 | H17 | 0.1° | 0.0° |
| H20 | N | C7 | H21 | 163.9° | 145.0° |
| H22 | C11 | H23 | H24 | 119.9° | 120.0° |
| H25 | C10 | H26 | H27 | 120.0° | 120.0° |
| H28 | C16 | C15 | H29 | 35.6° | 100.0° |
| H28 | C16 | C15 | H30 | 157.6° | 23.1° |
| H29 | C15 | C14 | H31 | 39.0° | 35.8° |
| H29 | C15 | C14 | H32 | 82.8° | 88.0° |
| H30 | C15 | C14 | H31 | 161.0° | 159.0° |
| H30 | C15 | C14 | H32 | 39.3° | 35.2° |
| H31 | C14 | C13 | H33 | 29.9° | 160.4° |
| H31 | C14 | C13 | H34 | 151.8° | 38.0° |
| H32 | C14 | C13 | H33 | 91.9° | 36.4° |
| H32 | C14 | C13 | H34 | 30.1° | 85.9° |
| H35 | C30 | H36 | H37 | 120.0° | 119.9° |
| H38 | C22 | C21 | H39 | 0.1° | 0.1° |
