EX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C22 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C23 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | C21 | sing | 1.33Å | 1.38Å | Aromatic |
| C23 | N6 | sing | 1.39Å | 1.42Å | |
| C23 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| F3 | C20 | sing | 1.40Å | 1.34Å | |
| C21 | C24 | doub | 1.39Å | 1.46Å | Aromatic |
| C21 | N | sing | 1.39Å | 1.45Å | |
| C1 | C | sing | 1.53Å | 1.56Å | |
| C1 | N | sing | 1.47Å | 1.52Å | |
| N6 | C28 | sing | 1.34Å | 1.44Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C | C4 | sing | 1.53Å | 1.55Å | |
| N | C2 | sing | 1.47Å | 1.54Å | |
| F1 | C20 | sing | 1.40Å | 1.33Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C20 | C16 | sing | 1.51Å | 1.51Å | |
| C20 | F2 | sing | 1.40Å | 1.36Å | |
| C28 | O | doub | 1.21Å | 1.21Å | |
| C28 | C27 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C5 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N1 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C14 | sing | 1.48Å | 1.44Å | |
| C14 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C17 | F | sing | 1.35Å | 1.32Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.47Å | 1.49Å | |
| N3 | C13 | sing | 1.47Å | 1.51Å | |
| N3 | C10 | sing | 1.48Å | 1.50Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.55Å | |
| C12 | C11 | sing | 1.55Å | 1.53Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.08Å | 1.08Å | |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C22 | N4 | 126.1° | 122.1° |
| C22 | N5 | C23 | 117.5° | 120.6° |
| N5 | C22 | H10 | 117.0° | 119.0° |
| C22 | N4 | C21 | 117.2° | 120.8° |
| N4 | C22 | H10 | 116.9° | 118.9° |
| N5 | C23 | N6 | 114.6° | 120.7° |
| N5 | C23 | C24 | 123.3° | 119.0° |
| N4 | C21 | C24 | 121.7° | 118.7° |
| N4 | C21 | N | 116.3° | 120.6° |
| N6 | C23 | C24 | 121.6° | 120.3° |
| C23 | N6 | C28 | 120.8° | 120.7° |
| C23 | N6 | H9 | 119.6° | 119.6° |
| C23 | C24 | C21 | 114.1° | 118.7° |
| C23 | C24 | C25 | 118.3° | 120.5° |
| C26 | C25 | C24 | 108.5° | 109.4° |
| C26 | C25 | C27 | 108.7° | 109.5° |
| C26 | C25 | H13 | 109.5° | 109.4° |
| C25 | C26 | H14 | 109.5° | 109.4° |
| C25 | C26 | H15 | 109.5° | 109.5° |
| C25 | C26 | H16 | 109.5° | 109.5° |
| F3 | C20 | F1 | 104.1° | 109.5° |
| F3 | C20 | C16 | 114.4° | 109.5° |
| F3 | C20 | F2 | 105.3° | 109.5° |
| C24 | C21 | N | 121.8° | 120.7° |
| C21 | C24 | C25 | 127.5° | 120.8° |
| C21 | N | C1 | 115.8° | 111.0° |
| C21 | N | C2 | 117.7° | 111.0° |
| C | C1 | N | 107.6° | 109.5° |
| C1 | C | C4 | 112.0° | 109.3° |
| C | C1 | H2 | 109.9° | 109.5° |
| C | C1 | H3 | 109.9° | 109.5° |
| C1 | C | H17 | 108.9° | 109.5° |
| C1 | C | H18 | 108.8° | 109.5° |
| C1 | N | C2 | 110.2° | 111.2° |
| N | C1 | H2 | 110.0° | 109.5° |
| N | C1 | H3 | 109.9° | 109.4° |
| N6 | C28 | O | 118.5° | 119.7° |
| N6 | C28 | C27 | 118.5° | 120.7° |
| C28 | N6 | H9 | 119.6° | 119.6° |
| C24 | C25 | C27 | 110.9° | 109.6° |
| C24 | C25 | H13 | 109.7° | 109.5° |
| C | C4 | C5 | 111.0° | 109.5° |
| C | C4 | C3 | 112.1° | 109.1° |
| C | C4 | H4 | 106.7° | 109.5° |
| C4 | C | H17 | 108.9° | 109.5° |
| C4 | C | H18 | 108.9° | 109.5° |
| N | C2 | C3 | 107.6° | 109.5° |
| N | C2 | H7 | 109.9° | 109.5° |
| N | C2 | H8 | 110.0° | 109.5° |
| F1 | C20 | C16 | 114.4° | 109.4° |
| F1 | C20 | F2 | 105.4° | 109.5° |
| C25 | C27 | C28 | 112.5° | 109.8° |
| C25 | C27 | H11 | 108.7° | 109.5° |
| C25 | C27 | H12 | 108.7° | 109.3° |
| C27 | C25 | H13 | 109.6° | 109.4° |
| C16 | C20 | F2 | 112.4° | 109.5° |
| C20 | C16 | C15 | 119.1° | 119.9° |
| C20 | C16 | C17 | 121.5° | 120.0° |
| O | C28 | C27 | 122.9° | 119.6° |
| C28 | C27 | H11 | 108.7° | 109.4° |
| C28 | C27 | H12 | 108.7° | 109.4° |
| C16 | C15 | C14 | 120.1° | 119.9° |
| C15 | C16 | C17 | 119.3° | 120.1° |
| C16 | C15 | H34 | 120.0° | 120.1° |
| C15 | C14 | C6 | 117.7° | 120.1° |
| C15 | C14 | C19 | 120.8° | 119.8° |
| C14 | C15 | H34 | 120.0° | 120.0° |
| C16 | C17 | F | 119.5° | 119.9° |
| C16 | C17 | C18 | 121.1° | 120.2° |
| C5 | C4 | C3 | 112.7° | 109.5° |
| C4 | C5 | N1 | 124.3° | 125.5° |
| C4 | C5 | N2 | 125.5° | 125.5° |
| C5 | C4 | H4 | 107.2° | 109.5° |
| C4 | C3 | C2 | 112.1° | 109.3° |
| C3 | C4 | H4 | 106.8° | 109.5° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| N1 | C5 | N2 | 110.1° | 109.0° |
| C5 | N1 | C6 | 106.6° | 109.2° |
| C5 | N2 | C7 | 106.9° | 107.5° |
| C5 | N2 | C8 | 130.0° | 126.3° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | C2 | H7 | 110.0° | 109.4° |
| C3 | C2 | H8 | 109.9° | 109.5° |
| N1 | C6 | C7 | 110.7° | 107.8° |
| N1 | C6 | C14 | 120.8° | 126.1° |
| C7 | N2 | C8 | 122.9° | 126.3° |
| N2 | C7 | C6 | 105.7° | 106.7° |
| N2 | C7 | H1 | 127.2° | 126.7° |
| N2 | C8 | C9 | 111.1° | 109.4° |
| N2 | C8 | H19 | 109.1° | 109.4° |
| N2 | C8 | H20 | 109.1° | 109.5° |
| C7 | C6 | C14 | 128.5° | 126.2° |
| C6 | C7 | H1 | 127.1° | 126.7° |
| C6 | C14 | C19 | 121.4° | 120.1° |
| C14 | C19 | C18 | 119.7° | 119.9° |
| C14 | C19 | H32 | 120.2° | 120.1° |
| C8 | C9 | N3 | 111.8° | 109.5° |
| C9 | C8 | H19 | 109.1° | 109.5° |
| C9 | C8 | H20 | 109.1° | 109.5° |
| C8 | C9 | H21 | 108.9° | 109.5° |
| C8 | C9 | H22 | 108.9° | 109.6° |
| F | C17 | C18 | 119.4° | 119.9° |
| C17 | C18 | C19 | 119.0° | 120.1° |
| C17 | C18 | H33 | 120.5° | 119.9° |
| C18 | C19 | H32 | 120.1° | 120.0° |
| C19 | C18 | H33 | 120.5° | 120.0° |
| C9 | N3 | C13 | 116.2° | 111.0° |
| C9 | N3 | C10 | 109.6° | 111.0° |
| N3 | C9 | H21 | 108.9° | 109.4° |
| N3 | C9 | H22 | 108.9° | 109.4° |
| C13 | N3 | C10 | 106.5° | 108.5° |
| N3 | C13 | C12 | 106.8° | 107.3° |
| N3 | C13 | H24 | 110.1° | 109.8° |
| N3 | C13 | H25 | 110.1° | 109.9° |
| N3 | C10 | C11 | 107.8° | 104.8° |
| N3 | C10 | H30 | 109.9° | 110.4° |
| N3 | C10 | H31 | 109.9° | 110.3° |
| C13 | C12 | C11 | 103.6° | 103.0° |
| C12 | C13 | H24 | 110.1° | 109.9° |
| C12 | C13 | H25 | 110.1° | 109.9° |
| C13 | C12 | H26 | 110.9° | 110.7° |
| C13 | C12 | H27 | 110.9° | 110.7° |
| C10 | C11 | C12 | 105.6° | 101.7° |
| C10 | C11 | H28 | 110.5° | 111.0° |
| C10 | C11 | H29 | 110.4° | 111.0° |
| C11 | C10 | H30 | 109.9° | 110.4° |
| C11 | C10 | H31 | 109.9° | 110.4° |
| C11 | C12 | H26 | 110.9° | 110.8° |
| C11 | C12 | H27 | 110.9° | 110.7° |
| C12 | C11 | H28 | 110.4° | 111.0° |
| C12 | C11 | H29 | 110.4° | 111.0° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.4° | 109.4° |
| H14 | C26 | H15 | 109.5° | 109.4° |
| H14 | C26 | H16 | 109.4° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
| H19 | C8 | H20 | 109.4° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.4° |
| H24 | C13 | H25 | 109.5° | 110.0° |
| H26 | C12 | H27 | 109.5° | 110.7° |
| H28 | C11 | H29 | 109.4° | 110.8° |
| H30 | C10 | H31 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C22 | N4 | H10 | 180.0° | 179.9° |
| N5 | C22 | N4 | C21 | 0.6° | 0.2° |
| C22 | N5 | C23 | N6 | 172.6° | 179.3° |
| C22 | N5 | C23 | C24 | 0.1° | 0.5° |
| N4 | C22 | N5 | C23 | 1.0° | 0.0° |
| C22 | N4 | C21 | C24 | 3.1° | 0.0° |
| C22 | N4 | C21 | N | 172.2° | 180.0° |
| N5 | C23 | N6 | C24 | 172.7° | 179.9° |
| N5 | C23 | C24 | C21 | 2.1° | 0.8° |
| N5 | C23 | N6 | C28 | 167.2° | 166.2° |
| N5 | C23 | C24 | C25 | 175.8° | 179.2° |
| N5 | C23 | N6 | H9 | 12.8° | 14.0° |
| C23 | N5 | C22 | H10 | 179.0° | 180.0° |
| N4 | C21 | C24 | C23 | 3.7° | 0.5° |
| N4 | C21 | C24 | N | 175.0° | 180.0° |
| N4 | C21 | N | C1 | 12.5° | 60.9° |
| N4 | C21 | C24 | C25 | 173.9° | 179.5° |
| N4 | C21 | N | C2 | 120.8° | 63.3° |
| C21 | N4 | C22 | H10 | 179.4° | 179.7° |
| N6 | C23 | C24 | C21 | 169.9° | 179.1° |
| C23 | N6 | C28 | H9 | 180.0° | 179.8° |
| N6 | C23 | C24 | C25 | 12.2° | 0.9° |
| C23 | N6 | C28 | O | 170.5° | 173.7° |
| C23 | N6 | C28 | C27 | 5.9° | 6.6° |
| C23 | C24 | C25 | C26 | 80.6° | 87.9° |
| C23 | C24 | C21 | C25 | 177.6° | 180.0° |
| C23 | C24 | C21 | N | 171.3° | 179.5° |
| C24 | C23 | N6 | C28 | 5.4° | 13.7° |
| C23 | C24 | C25 | C27 | 38.7° | 32.1° |
| C24 | C23 | N6 | H9 | 174.6° | 166.2° |
| C23 | C24 | C25 | H13 | 159.8° | 152.2° |
| C26 | C25 | C24 | C21 | 96.9° | 92.1° |
| C26 | C25 | C24 | C27 | 119.3° | 120.0° |
| C26 | C25 | C24 | H13 | 119.5° | 119.9° |
| C26 | C25 | C27 | H13 | 119.6° | 119.9° |
| C26 | C25 | C27 | C28 | 71.7° | 72.6° |
| C26 | C25 | C27 | H11 | 48.8° | 167.2° |
| C26 | C25 | C27 | H12 | 167.8° | 47.4° |
| C25 | C26 | H14 | H15 | 120.0° | 120.0° |
| C25 | C26 | H14 | H16 | 120.0° | 120.0° |
| C25 | C26 | H15 | H16 | 120.0° | 120.0° |
| F3 | C20 | F1 | C16 | 125.5° | 120.0° |
| F3 | C20 | F1 | F2 | 110.5° | 120.0° |
| F3 | C20 | C16 | F2 | 120.0° | 120.0° |
| F3 | C20 | C16 | C15 | 30.9° | 120.2° |
| F3 | C20 | C16 | C17 | 152.9° | 59.9° |
| C24 | C21 | N | C1 | 172.2° | 119.0° |
| C24 | C21 | N | C2 | 54.4° | 116.8° |
| C21 | C24 | C25 | C27 | 143.8° | 147.9° |
| C21 | C24 | C25 | H13 | 22.6° | 27.8° |
| C21 | N | C1 | C | 158.6° | 174.2° |
| C21 | N | C1 | C2 | 136.7° | 124.1° |
| N | C21 | C24 | C25 | 11.1° | 0.5° |
| C21 | N | C2 | C3 | 158.4° | 174.2° |
| C21 | N | C1 | H2 | 81.8° | 54.1° |
| C21 | N | C1 | H3 | 38.8° | 65.8° |
| C21 | N | C2 | H7 | 81.9° | 54.2° |
| C21 | N | C2 | H8 | 38.7° | 65.8° |
| C | C1 | N | H2 | 119.7° | 120.1° |
| C | C1 | N | H3 | 119.7° | 120.0° |
| C1 | C | C4 | H17 | 120.4° | 120.0° |
| C1 | C | C4 | H18 | 120.4° | 120.0° |
| C | C1 | N | C2 | 64.7° | 61.7° |
| C1 | C | C4 | C5 | 176.8° | 177.6° |
| C1 | C | C4 | C3 | 49.8° | 57.6° |
| C | C1 | H2 | H3 | 120.9° | 120.0° |
| C1 | C | C4 | H4 | 66.7° | 62.3° |
| C1 | C | H17 | H18 | 118.8° | 120.1° |
| N | C1 | C | C4 | 56.1° | 59.1° |
| C1 | N | C2 | C3 | 65.8° | 61.7° |
| N | C1 | H2 | H3 | 120.9° | 119.9° |
| C1 | N | C2 | H7 | 54.0° | 178.3° |
| C1 | N | C2 | H8 | 174.5° | 58.3° |
| N | C1 | C | H17 | 64.3° | 60.8° |
| N | C1 | C | H18 | 176.5° | 179.1° |
| N6 | C28 | C27 | C25 | 33.0° | 38.0° |
| N6 | C28 | O | C27 | 176.2° | 179.8° |
| N6 | C28 | C27 | H11 | 153.5° | 82.2° |
| N6 | C28 | C27 | H12 | 87.5° | 158.0° |
| C24 | C25 | C27 | H13 | 121.2° | 120.1° |
| C24 | C25 | C27 | C28 | 47.5° | 47.4° |
| C24 | C25 | C27 | H11 | 168.0° | 72.8° |
| C24 | C25 | C27 | H12 | 73.0° | 167.4° |
| C24 | C25 | C26 | H14 | 180.0° | 60.1° |
| C24 | C25 | C26 | H15 | 60.0° | 59.9° |
| C24 | C25 | C26 | H16 | 60.0° | 179.9° |
| C | C4 | C5 | C3 | 126.7° | 119.7° |
| C | C4 | C5 | H4 | 116.2° | 120.2° |
| C | C4 | C3 | H4 | 116.5° | 119.9° |
| C | C4 | C5 | N1 | 95.8° | 59.7° |
| C | C4 | C5 | N2 | 80.4° | 120.6° |
| C | C4 | C3 | C2 | 50.8° | 57.6° |
| C4 | C | C1 | H2 | 63.6° | 179.2° |
| C4 | C | C1 | H3 | 175.8° | 60.9° |
| C | C4 | C3 | H5 | 69.5° | 62.3° |
| C | C4 | C3 | H6 | 171.2° | 177.6° |
| C4 | C | H17 | H18 | 118.9° | 120.0° |
| N | C2 | C3 | C4 | 57.5° | 59.2° |
| N | C2 | C3 | H7 | 119.7° | 120.0° |
| N | C2 | C3 | H8 | 119.7° | 120.0° |
| C2 | N | C1 | H2 | 54.9° | 178.2° |
| C2 | N | C1 | H3 | 175.5° | 58.3° |
| N | C2 | C3 | H5 | 62.9° | 60.8° |
| N | C2 | C3 | H6 | 177.9° | 179.2° |
| N | C2 | H7 | H8 | 120.9° | 120.0° |
| F1 | C20 | C16 | F2 | 120.1° | 120.0° |
| F1 | C20 | C16 | C15 | 150.9° | 119.9° |
| F1 | C20 | C16 | C17 | 32.9° | 60.0° |
| C25 | C27 | C28 | O | 143.2° | 142.3° |
| C25 | C27 | C28 | H11 | 120.5° | 120.2° |
| C25 | C27 | C28 | H12 | 120.5° | 120.0° |
| C25 | C27 | H11 | H12 | 118.6° | 119.8° |
| C27 | C25 | C26 | H14 | 59.4° | 60.0° |
| C27 | C25 | C26 | H15 | 60.6° | 180.0° |
| C27 | C25 | C26 | H16 | 179.3° | 60.0° |
| C20 | C16 | C15 | C17 | 176.3° | 179.9° |
| C20 | C16 | C15 | C14 | 174.1° | 179.7° |
| C20 | C16 | C17 | F | 4.7° | 0.1° |
| C20 | C16 | C17 | C18 | 175.1° | 180.0° |
| C20 | C16 | C15 | H34 | 5.9° | 0.1° |
| F2 | C20 | C16 | C15 | 89.0° | 0.1° |
| F2 | C20 | C16 | C17 | 87.2° | 180.0° |
| O | C28 | N6 | H9 | 9.5° | 6.2° |
| O | C28 | C27 | H11 | 22.7° | 97.5° |
| O | C28 | C27 | H12 | 96.3° | 22.3° |
| C27 | C28 | N6 | H9 | 174.1° | 173.6° |
| C28 | C27 | H11 | H12 | 118.6° | 119.8° |
| C28 | C27 | C25 | H13 | 168.7° | 167.4° |
| C16 | C15 | C14 | H34 | 180.0° | 179.6° |
| C16 | C15 | C14 | C6 | 174.2° | 179.8° |
| C16 | C15 | C14 | C19 | 2.2° | 0.5° |
| C15 | C16 | C17 | F | 179.2° | 179.8° |
| C15 | C16 | C17 | C18 | 1.1° | 0.1° |
| C14 | C15 | C16 | C17 | 2.2° | 0.4° |
| C15 | C14 | C6 | N1 | 30.4° | 4.7° |
| C15 | C14 | C6 | C7 | 148.8° | 175.3° |
| C15 | C14 | C6 | C19 | 176.4° | 179.7° |
| C15 | C14 | C19 | C18 | 1.1° | 0.3° |
| C15 | C14 | C19 | H32 | 178.9° | 179.8° |
| C16 | C17 | F | C18 | 179.8° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C16 | C17 | C18 | H33 | 180.0° | 180.0° |
| C17 | C16 | C15 | H34 | 177.8° | 180.0° |
| C5 | C4 | C3 | H4 | 117.4° | 120.1° |
| C4 | C5 | N1 | N2 | 176.7° | 179.7° |
| C5 | C4 | C3 | C2 | 176.9° | 177.6° |
| C4 | C5 | N1 | C6 | 175.1° | 180.0° |
| C4 | C5 | N2 | C7 | 174.8° | 179.9° |
| C4 | C5 | N2 | C8 | 10.1° | 0.3° |
| C5 | C4 | C3 | H5 | 56.5° | 57.6° |
| C5 | C4 | C3 | H6 | 62.7° | 62.5° |
| C5 | C4 | C | H17 | 56.4° | 57.6° |
| C5 | C4 | C | H18 | 62.8° | 62.4° |
| C3 | C4 | C5 | N1 | 30.9° | 59.9° |
| C3 | C4 | C5 | N2 | 152.9° | 119.7° |
| C4 | C3 | C2 | H5 | 120.4° | 120.0° |
| C4 | C3 | C2 | H6 | 120.4° | 119.9° |
| C4 | C3 | H5 | H6 | 118.8° | 120.1° |
| C4 | C3 | C2 | H7 | 62.2° | 179.2° |
| C4 | C3 | C2 | H8 | 177.2° | 60.8° |
| C3 | C4 | C | H17 | 70.6° | 62.3° |
| C3 | C4 | C | H18 | 170.2° | 177.6° |
| N1 | C5 | N2 | C7 | 1.8° | 0.4° |
| N1 | C5 | N2 | C8 | 173.3° | 180.0° |
| C5 | N1 | C6 | C7 | 0.8° | 0.0° |
| C5 | N1 | C6 | C14 | 178.5° | 180.0° |
| N1 | C5 | C4 | H4 | 148.1° | 179.9° |
| N2 | C5 | N1 | C6 | 1.6° | 0.3° |
| C5 | N2 | C7 | C8 | 175.5° | 179.6° |
| C5 | N2 | C7 | C6 | 1.3° | 0.4° |
| C5 | N2 | C8 | C9 | 122.4° | 85.0° |
| C5 | N2 | C7 | H1 | 178.8° | 179.8° |
| N2 | C5 | C4 | H4 | 35.8° | 0.4° |
| C5 | N2 | C8 | H19 | 117.3° | 155.0° |
| C5 | N2 | C8 | H20 | 2.2° | 35.0° |
| C2 | C3 | C4 | H4 | 65.7° | 62.3° |
| C2 | C3 | H5 | H6 | 118.8° | 120.1° |
| C3 | C2 | H7 | H8 | 120.9° | 120.0° |
| N1 | C6 | C7 | N2 | 0.3° | 0.2° |
| N1 | C6 | C7 | C14 | 179.2° | 180.0° |
| N1 | C6 | C14 | C19 | 146.0° | 175.0° |
| N1 | C6 | C7 | H1 | 179.7° | 180.0° |
| N2 | C7 | C6 | H1 | 180.0° | 179.8° |
| N2 | C7 | C6 | C14 | 179.6° | 179.8° |
| C7 | N2 | C8 | C9 | 52.0° | 95.5° |
| C7 | N2 | C8 | H19 | 68.3° | 24.5° |
| C7 | N2 | C8 | H20 | 172.2° | 144.5° |
| C8 | N2 | C7 | C6 | 174.3° | 180.0° |
| N2 | C8 | C9 | H19 | 120.3° | 120.0° |
| N2 | C8 | C9 | H20 | 120.2° | 120.0° |
| N2 | C8 | C9 | N3 | 77.1° | 180.0° |
| C8 | N2 | C7 | H1 | 5.7° | 0.3° |
| N2 | C8 | H19 | H20 | 119.3° | 120.0° |
| N2 | C8 | C9 | H21 | 43.2° | 60.0° |
| N2 | C8 | C9 | H22 | 162.5° | 60.0° |
| C7 | C6 | C14 | C19 | 34.8° | 5.0° |
| C6 | C14 | C19 | C18 | 175.2° | 180.0° |
| C14 | C6 | C7 | H1 | 0.5° | 0.0° |
| C6 | C14 | C19 | H32 | 4.8° | 0.0° |
| C6 | C14 | C15 | H34 | 5.8° | 0.2° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C14 | C19 | C18 | H32 | 180.0° | 180.0° |
| C14 | C19 | C18 | H33 | 180.0° | 180.0° |
| C19 | C14 | C15 | H34 | 177.7° | 180.0° |
| C8 | C9 | N3 | H21 | 120.3° | 120.0° |
| C8 | C9 | N3 | H22 | 120.3° | 120.1° |
| C8 | C9 | N3 | C13 | 79.7° | 170.0° |
| C8 | C9 | N3 | C10 | 159.5° | 69.2° |
| C9 | C8 | H19 | H20 | 119.3° | 120.0° |
| C8 | C9 | H21 | H22 | 118.9° | 120.1° |
| F | C17 | C18 | C19 | 179.7° | 180.0° |
| F | C17 | C18 | H33 | 0.2° | 0.0° |
| C17 | C18 | C19 | H33 | 180.0° | 179.9° |
| C17 | C18 | C19 | H32 | 180.0° | 180.0° |
| C9 | N3 | C13 | C10 | 122.4° | 122.2° |
| C9 | N3 | C13 | C12 | 147.0° | 123.2° |
| C9 | N3 | C10 | C11 | 134.0° | 146.4° |
| N3 | C9 | C8 | H19 | 162.6° | 60.0° |
| N3 | C9 | C8 | H20 | 43.1° | 60.0° |
| N3 | C9 | H21 | H22 | 119.0° | 119.9° |
| C9 | N3 | C13 | H24 | 93.4° | 117.3° |
| C9 | N3 | C13 | H25 | 27.4° | 3.8° |
| C9 | N3 | C10 | H30 | 14.2° | 27.5° |
| C9 | N3 | C10 | H31 | 106.2° | 94.8° |
| N3 | C13 | C12 | H24 | 119.6° | 119.4° |
| N3 | C13 | C12 | H25 | 119.6° | 119.5° |
| C13 | N3 | C10 | C11 | 7.5° | 24.1° |
| N3 | C13 | C12 | C11 | 31.8° | 22.3° |
| C13 | N3 | C9 | H21 | 40.6° | 50.0° |
| C13 | N3 | C9 | H22 | 160.0° | 69.9° |
| N3 | C13 | H24 | H25 | 121.3° | 121.1° |
| N3 | C13 | C12 | H26 | 87.3° | 140.7° |
| N3 | C13 | C12 | H27 | 150.8° | 96.1° |
| C13 | N3 | C10 | H30 | 112.2° | 94.8° |
| C13 | N3 | C10 | H31 | 127.3° | 142.9° |
| C10 | N3 | C13 | C12 | 24.6° | 1.0° |
| N3 | C10 | C11 | H30 | 119.7° | 118.9° |
| N3 | C10 | C11 | H31 | 119.8° | 118.8° |
| N3 | C10 | C11 | C12 | 12.2° | 37.1° |
| C10 | N3 | C9 | H21 | 80.1° | 170.8° |
| C10 | N3 | C9 | H22 | 39.2° | 50.9° |
| C10 | N3 | C13 | H24 | 144.2° | 120.5° |
| C10 | N3 | C13 | H25 | 95.0° | 118.4° |
| N3 | C10 | C11 | H28 | 107.2° | 81.0° |
| N3 | C10 | C11 | H29 | 131.6° | 155.2° |
| N3 | C10 | H30 | H31 | 120.7° | 122.3° |
| C13 | C12 | C11 | C10 | 26.4° | 35.6° |
| C13 | C12 | C11 | H26 | 119.0° | 118.4° |
| C13 | C12 | C11 | H27 | 119.0° | 118.4° |
| C12 | C13 | H24 | H25 | 121.2° | 121.1° |
| C13 | C12 | H26 | H27 | 122.7° | 123.1° |
| C13 | C12 | C11 | H28 | 93.0° | 82.5° |
| C13 | C12 | C11 | H29 | 145.9° | 153.8° |
| C10 | C11 | C12 | H28 | 119.4° | 118.1° |
| C10 | C11 | C12 | H29 | 119.4° | 118.2° |
| C10 | C11 | C12 | H26 | 92.6° | 154.0° |
| C10 | C11 | C12 | H27 | 145.5° | 82.7° |
| C10 | C11 | H28 | H29 | 121.8° | 123.9° |
| C11 | C10 | H30 | H31 | 120.8° | 122.3° |
| C11 | C12 | C13 | H24 | 151.3° | 97.1° |
| C11 | C12 | C13 | H25 | 87.8° | 141.7° |
| C11 | C12 | H26 | H27 | 122.7° | 123.2° |
| C12 | C11 | H28 | H29 | 121.8° | 123.8° |
| C12 | C11 | C10 | H30 | 131.9° | 81.8° |
| C12 | C11 | C10 | H31 | 107.6° | 155.9° |
| H2 | C1 | C | H17 | 176.0° | 59.3° |
| H2 | C1 | C | H18 | 56.8° | 60.8° |
| H3 | C1 | C | H17 | 55.4° | 179.2° |
| H3 | C1 | C | H18 | 63.8° | 59.1° |
| H4 | C4 | C3 | H5 | 173.9° | 177.7° |
| H4 | C4 | C3 | H6 | 54.7° | 57.6° |
| H4 | C4 | C | H17 | 172.9° | 177.7° |
| H4 | C4 | C | H18 | 53.6° | 57.7° |
| H5 | C3 | C2 | H7 | 177.4° | 59.2° |
| H5 | C3 | C2 | H8 | 56.8° | 179.2° |
| H6 | C3 | C2 | H7 | 58.2° | 60.9° |
| H6 | C3 | C2 | H8 | 62.4° | 59.1° |
| H11 | C27 | C25 | H13 | 70.8° | 47.3° |
| H12 | C27 | C25 | H13 | 48.3° | 72.5° |
| H13 | C25 | C26 | H14 | 60.3° | 180.0° |
| H13 | C25 | C26 | H15 | 179.7° | 60.1° |
| H13 | C25 | C26 | H16 | 59.7° | 60.0° |
| H14 | C26 | H15 | H16 | 119.9° | 120.0° |
| H19 | C8 | C9 | H21 | 77.0° | 180.0° |
| H19 | C8 | C9 | H22 | 42.3° | 60.0° |
| H20 | C8 | C9 | H21 | 163.5° | 60.0° |
| H20 | C8 | C9 | H22 | 77.2° | 180.0° |
| H24 | C13 | C12 | H26 | 32.3° | 21.3° |
| H24 | C13 | C12 | H27 | 89.6° | 144.5° |
| H25 | C13 | C12 | H26 | 153.1° | 99.9° |
| H25 | C13 | C12 | H27 | 31.2° | 23.3° |
| H26 | C12 | C11 | H28 | 148.0° | 35.9° |
| H26 | C12 | C11 | H29 | 26.8° | 87.8° |
| H27 | C12 | C11 | H28 | 26.1° | 159.2° |
| H27 | C12 | C11 | H29 | 95.1° | 35.4° |
| H28 | C11 | C10 | H30 | 12.5° | 160.1° |
| H28 | C11 | C10 | H31 | 133.0° | 37.8° |
| H29 | C11 | C10 | H30 | 108.7° | 36.3° |
| H29 | C11 | C10 | H31 | 11.8° | 86.0° |
| H32 | C19 | C18 | H33 | 0.0° | 0.0° |
