I50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL18 | C17 | sing | 1.74Å | 1.78Å | |
| O10 | C9 | doub | 1.21Å | 1.19Å | |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C9 | N8 | sing | 1.35Å | 1.46Å | |
| C7 | N8 | sing | 1.46Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C17 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | O5 | sing | 1.43Å | 1.40Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | F19 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| O5 | N4 | sing | 1.42Å | 1.40Å | |
| C14 | N20 | sing | 1.40Å | 1.46Å | |
| N4 | C1 | sing | 1.37Å | 1.45Å | |
| C1 | N3 | sing | 1.37Å | 1.45Å | |
| C1 | N2 | doub | 1.30Å | 1.26Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C21 | C24 | sing | 1.53Å | 1.54Å | |
| C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.54Å | |
| C25 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | F32 | sing | 1.40Å | 1.36Å | |
| C24 | F31 | sing | 1.40Å | 1.37Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL18 | C17 | C12 | 119.4° | 119.9° |
| CL18 | C17 | C16 | 119.8° | 120.0° |
| O10 | C9 | C11 | 118.9° | 120.0° |
| O10 | C9 | N8 | 119.7° | 120.0° |
| C11 | C9 | N8 | 120.2° | 120.0° |
| C9 | C11 | C12 | 110.4° | 109.4° |
| C9 | C11 | H111 | 109.2° | 109.5° |
| C9 | C11 | H112 | 109.0° | 109.5° |
| C9 | N8 | C7 | 119.5° | 120.0° |
| C9 | N8 | HN8 | 120.3° | 120.0° |
| N8 | C7 | C6 | 107.7° | 109.5° |
| N8 | C7 | H71 | 110.1° | 109.5° |
| N8 | C7 | H72 | 110.4° | 109.5° |
| C7 | N8 | HN8 | 120.2° | 120.1° |
| C7 | C6 | O5 | 107.9° | 109.5° |
| C6 | C7 | H71 | 110.1° | 109.5° |
| C6 | C7 | H72 | 110.4° | 109.5° |
| C7 | C6 | H61 | 110.0° | 109.4° |
| C7 | C6 | H62 | 110.3° | 109.5° |
| C11 | C12 | C17 | 118.2° | 120.0° |
| C11 | C12 | C13 | 122.1° | 120.0° |
| C12 | C11 | H111 | 109.2° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| C12 | C17 | C16 | 120.8° | 120.1° |
| C17 | C12 | C13 | 119.7° | 120.0° |
| C17 | C16 | C15 | 119.3° | 120.2° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C12 | C13 | F19 | 121.1° | 120.1° |
| C12 | C13 | C14 | 119.7° | 119.9° |
| C6 | O5 | N4 | 120.2° | 114.0° |
| O5 | C6 | H61 | 110.0° | 109.4° |
| O5 | C6 | H62 | 110.3° | 109.5° |
| C16 | C15 | C14 | 120.1° | 119.9° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.3° | 119.9° |
| F19 | C13 | C14 | 119.3° | 120.0° |
| C13 | C14 | C15 | 120.4° | 119.9° |
| C13 | C14 | N20 | 120.4° | 120.0° |
| C15 | C14 | N20 | 119.1° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.1° |
| O5 | N4 | C1 | 108.2° | 120.0° |
| O5 | N4 | HN4 | 125.9° | 120.0° |
| C14 | N20 | C21 | 117.8° | 120.0° |
| C14 | N20 | HN20 | 106.8° | 120.1° |
| N4 | C1 | N3 | 119.2° | 120.0° |
| N4 | C1 | N2 | 119.8° | 120.0° |
| C1 | N4 | HN4 | 125.9° | 120.0° |
| N3 | C1 | N2 | 120.2° | 120.0° |
| C1 | N3 | HN31 | 107.4° | 120.0° |
| C1 | N3 | HN32 | 126.3° | 120.0° |
| C1 | N2 | HN2 | 107.7° | 120.0° |
| N20 | C21 | C24 | 109.3° | 109.4° |
| N20 | C21 | H211 | 109.5° | 109.5° |
| N20 | C21 | H212 | 109.6° | 109.5° |
| C21 | N20 | HN20 | 106.8° | 120.0° |
| C21 | C24 | C25 | 109.8° | 109.5° |
| C21 | C24 | F32 | 107.1° | 109.5° |
| C21 | C24 | F31 | 109.0° | 109.5° |
| C24 | C21 | H211 | 109.6° | 109.4° |
| C24 | C21 | H212 | 109.6° | 109.5° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | C25 | 120.2° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C27 | C28 | C29 | 119.8° | 120.0° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | H28 | 120.1° | 120.0° |
| C26 | C25 | C24 | 120.8° | 120.0° |
| C26 | C25 | C30 | 119.7° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C28 | C29 | C30 | 120.2° | 120.0° |
| C29 | C28 | H28 | 120.1° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.0° |
| C24 | C25 | C30 | 119.4° | 120.0° |
| C25 | C24 | F32 | 111.6° | 109.4° |
| C25 | C24 | F31 | 109.5° | 109.5° |
| C25 | C30 | C29 | 120.0° | 120.0° |
| C25 | C30 | H30 | 120.0° | 120.1° |
| C29 | C30 | H30 | 120.0° | 119.9° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| F32 | C24 | F31 | 109.8° | 109.5° |
| H71 | C7 | H72 | 108.1° | 109.5° |
| H111 | C11 | H112 | 110.2° | 109.5° |
| H211 | C21 | H212 | 109.3° | 109.5° |
| HN31 | N3 | HN32 | 126.3° | 120.0° |
| H61 | C6 | H62 | 108.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL18 | C17 | C12 | C11 | 0.4° | 0.0° |
| CL18 | C17 | C12 | C16 | 179.9° | 179.7° |
| CL18 | C17 | C12 | C13 | 179.9° | 179.8° |
| CL18 | C17 | C16 | C15 | 180.0° | 179.7° |
| CL18 | C17 | C16 | H16 | 0.1° | 0.0° |
| O10 | C9 | C11 | N8 | 167.4° | 180.0° |
| O10 | C9 | N8 | C7 | 8.5° | 0.0° |
| O10 | C9 | C11 | C12 | 53.9° | 0.1° |
| O10 | C9 | C11 | H111 | 66.1° | 119.9° |
| O10 | C9 | C11 | H112 | 173.5° | 120.0° |
| O10 | C9 | N8 | HN8 | 171.5° | 179.9° |
| C11 | C9 | N8 | C7 | 175.7° | 180.0° |
| C9 | C11 | C12 | H111 | 120.0° | 120.0° |
| C9 | C11 | C12 | H112 | 119.6° | 120.0° |
| C9 | C11 | C12 | C17 | 145.9° | 90.3° |
| C9 | C11 | C12 | C13 | 34.6° | 90.0° |
| C9 | C11 | H111 | H112 | 119.6° | 120.0° |
| C11 | C9 | N8 | HN8 | 4.2° | 0.1° |
| C9 | N8 | C7 | HN8 | 180.0° | 179.9° |
| C9 | N8 | C7 | C6 | 162.4° | 180.0° |
| N8 | C9 | C11 | C12 | 138.7° | 180.0° |
| C9 | N8 | C7 | H71 | 77.6° | 60.0° |
| C9 | N8 | C7 | H72 | 41.7° | 60.0° |
| N8 | C9 | C11 | H111 | 101.3° | 60.0° |
| N8 | C9 | C11 | H112 | 19.1° | 60.0° |
| N8 | C7 | C6 | H71 | 120.0° | 120.0° |
| N8 | C7 | C6 | H72 | 120.7° | 120.0° |
| N8 | C7 | C6 | O5 | 81.5° | 65.0° |
| N8 | C7 | H71 | H72 | 120.7° | 120.0° |
| N8 | C7 | C6 | H61 | 38.5° | 54.9° |
| N8 | C7 | C6 | H62 | 157.9° | 175.0° |
| C7 | C6 | O5 | H61 | 120.0° | 119.9° |
| C7 | C6 | O5 | H62 | 120.6° | 120.0° |
| C7 | C6 | O5 | N4 | 47.9° | 180.0° |
| C6 | C7 | H71 | H72 | 120.7° | 120.0° |
| C7 | C6 | H61 | H62 | 120.6° | 120.0° |
| C6 | C7 | N8 | HN8 | 17.6° | 0.1° |
| C11 | C12 | C17 | C13 | 179.5° | 179.7° |
| C11 | C12 | C17 | C16 | 179.5° | 179.7° |
| C11 | C12 | C13 | F19 | 0.2° | 0.0° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C11 | H111 | H112 | 119.6° | 120.0° |
| C12 | C17 | C16 | C15 | 0.1° | 0.5° |
| C17 | C12 | C13 | F19 | 179.2° | 179.8° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C17 | C12 | C11 | H111 | 25.9° | 149.7° |
| C17 | C12 | C11 | H112 | 94.5° | 29.7° |
| C12 | C17 | C16 | H16 | 179.8° | 179.7° |
| C16 | C17 | C12 | C13 | 0.0° | 0.5° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C17 | C16 | C15 | H15 | 179.8° | 179.8° |
| C12 | C13 | F19 | C14 | 179.4° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | N20 | 179.3° | 180.0° |
| C13 | C12 | C11 | H111 | 154.6° | 30.0° |
| C13 | C12 | C11 | H112 | 85.0° | 150.0° |
| C6 | O5 | N4 | C1 | 127.0° | 180.0° |
| O5 | C6 | C7 | H71 | 158.5° | 175.0° |
| O5 | C6 | C7 | H72 | 39.2° | 55.0° |
| C6 | O5 | N4 | HN4 | 53.0° | 0.0° |
| O5 | C6 | H61 | H62 | 120.6° | 120.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | N20 | 179.2° | 180.0° |
| F19 | C13 | C14 | C15 | 179.3° | 180.0° |
| F19 | C13 | C14 | N20 | 0.1° | 0.0° |
| C13 | C14 | C15 | N20 | 179.2° | 180.0° |
| C13 | C14 | N20 | C21 | 175.1° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C13 | C14 | N20 | HN20 | 64.9° | 0.0° |
| C15 | C14 | N20 | C21 | 5.7° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C14 | N20 | HN20 | 114.3° | 180.0° |
| O5 | N4 | C1 | HN4 | 180.0° | 179.9° |
| O5 | N4 | C1 | N3 | 157.9° | 180.0° |
| O5 | N4 | C1 | N2 | 11.8° | 0.2° |
| N4 | O5 | C6 | H61 | 167.9° | 60.0° |
| N4 | O5 | C6 | H62 | 72.7° | 60.0° |
| C14 | N20 | C21 | HN20 | 120.0° | 180.0° |
| C14 | N20 | C21 | C24 | 107.1° | 180.0° |
| N20 | C14 | C15 | H15 | 0.8° | 0.0° |
| C14 | N20 | C21 | H211 | 132.9° | 60.0° |
| C14 | N20 | C21 | H212 | 13.0° | 60.0° |
| N4 | C1 | N3 | N2 | 169.6° | 179.8° |
| N4 | C1 | N2 | HN2 | 5.2° | 0.2° |
| N4 | C1 | N3 | HN31 | 180.0° | 179.7° |
| N4 | C1 | N3 | HN32 | 0.0° | 0.2° |
| N3 | C1 | N2 | HN2 | 174.7° | 180.0° |
| C1 | N3 | HN31 | HN32 | 180.0° | 179.9° |
| N3 | C1 | N4 | HN4 | 22.1° | 0.1° |
| N2 | C1 | N3 | HN31 | 10.4° | 0.1° |
| N2 | C1 | N3 | HN32 | 169.6° | 180.0° |
| N2 | C1 | N4 | HN4 | 168.2° | 179.7° |
| N20 | C21 | C24 | H211 | 120.0° | 120.0° |
| N20 | C21 | C24 | H212 | 120.1° | 120.0° |
| N20 | C21 | C24 | C25 | 73.4° | 180.0° |
| N20 | C21 | C24 | F32 | 165.3° | 60.1° |
| N20 | C21 | C24 | F31 | 46.5° | 60.0° |
| N20 | C21 | H211 | H212 | 120.1° | 120.0° |
| C21 | C24 | C25 | C26 | 77.2° | 90.0° |
| C21 | C24 | C25 | F32 | 118.6° | 119.9° |
| C21 | C24 | C25 | F31 | 119.6° | 120.1° |
| C21 | C24 | C25 | C30 | 101.5° | 90.1° |
| C21 | C24 | F32 | F31 | 118.2° | 120.1° |
| C24 | C21 | H211 | H212 | 120.1° | 120.0° |
| C24 | C21 | N20 | HN20 | 12.9° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.4° | 0.1° |
| C27 | C26 | C25 | C24 | 179.3° | 180.0° |
| C27 | C26 | C25 | C30 | 0.6° | 0.1° |
| C26 | C27 | C28 | H28 | 179.6° | 179.9° |
| C28 | C27 | C26 | C25 | 0.5° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.8° |
| C27 | C28 | C29 | C30 | 0.3° | 0.1° |
| C28 | C27 | C26 | H26 | 179.4° | 179.9° |
| C27 | C28 | C29 | H29 | 179.7° | 179.9° |
| C26 | C25 | C24 | C30 | 178.7° | 179.9° |
| C26 | C25 | C30 | C29 | 0.4° | 0.1° |
| C26 | C25 | C24 | F32 | 41.4° | 29.9° |
| C26 | C25 | C24 | F31 | 163.2° | 149.9° |
| C25 | C26 | C27 | H27 | 179.5° | 179.7° |
| C26 | C25 | C30 | H30 | 179.6° | 180.0° |
| C28 | C29 | C30 | C25 | 0.3° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 179.6° | 179.6° |
| C28 | C29 | C30 | H30 | 179.7° | 179.9° |
| C24 | C25 | C30 | C29 | 179.1° | 180.0° |
| C25 | C24 | F32 | F31 | 121.6° | 120.0° |
| C25 | C24 | C21 | H211 | 166.6° | 60.1° |
| C25 | C24 | C21 | H212 | 46.7° | 60.0° |
| C24 | C25 | C30 | H30 | 0.9° | 0.1° |
| C24 | C25 | C26 | H26 | 0.7° | 0.1° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C30 | C25 | C24 | F32 | 139.9° | 150.0° |
| C30 | C25 | C24 | F31 | 18.1° | 30.0° |
| C30 | C25 | C26 | H26 | 179.4° | 180.0° |
| C25 | C30 | C29 | H29 | 179.7° | 180.0° |
| C30 | C29 | C28 | H28 | 179.7° | 179.9° |
| F32 | C24 | C21 | H211 | 45.2° | 180.0° |
| F32 | C24 | C21 | H212 | 74.7° | 59.9° |
| F31 | C24 | C21 | H211 | 73.5° | 60.0° |
| F31 | C24 | C21 | H212 | 166.6° | 180.0° |
| H71 | C7 | C6 | H61 | 81.5° | 65.1° |
| H71 | C7 | C6 | H62 | 37.9° | 55.0° |
| H71 | C7 | N8 | HN8 | 102.4° | 120.1° |
| H72 | C7 | C6 | H61 | 159.2° | 175.0° |
| H72 | C7 | C6 | H62 | 81.4° | 65.0° |
| H72 | C7 | N8 | HN8 | 138.3° | 119.9° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H211 | C21 | N20 | HN20 | 107.1° | 120.0° |
| H212 | C21 | N20 | HN20 | 133.0° | 120.0° |
| H27 | C27 | C26 | H26 | 0.6° | 0.3° |
| H27 | C27 | C28 | H28 | 0.4° | 0.2° |
| H30 | C30 | C29 | H29 | 0.3° | 0.1° |
| H28 | C28 | C29 | H29 | 0.3° | 0.1° |
