A1L0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C20 | sing | 1.35Å | 1.36Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | N23 | doub | 1.32Å | 1.32Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.32Å | Aromatic |
| N23 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.45Å | |
| N16 | N15 | sing | 1.40Å | 1.35Å | Aromatic |
| N16 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
| N15 | N14 | doub | 1.29Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
| N14 | C13 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C24 | sing | 1.51Å | 1.55Å | |
| C10 | N09 | sing | 1.47Å | 1.48Å | |
| C24 | N09 | sing | 1.47Å | 1.49Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| N09 | C08 | sing | 1.35Å | 1.47Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.53Å | |
| C08 | O26 | doub | 1.22Å | 1.18Å | |
| C07 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| F29 | C27 | sing | 1.40Å | 1.36Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.79Å | |
| C03 | C27 | sing | 1.51Å | 1.53Å | |
| F30 | C27 | sing | 1.40Å | 1.36Å | |
| C27 | F28 | sing | 1.40Å | 1.36Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C20 | C19 | 121.0° | 120.8° |
| F21 | C20 | C22 | 121.6° | 120.8° |
| C19 | C20 | C22 | 117.4° | 118.4° |
| C20 | C19 | N18 | 120.2° | 119.2° |
| C20 | C19 | H5 | 119.9° | 120.4° |
| C20 | C22 | N23 | 119.3° | 119.1° |
| C20 | C22 | H6 | 120.4° | 120.4° |
| C19 | N18 | C17 | 120.4° | 120.8° |
| N18 | C19 | H5 | 119.9° | 120.5° |
| C22 | N23 | C17 | 121.2° | 120.8° |
| N23 | C22 | H6 | 120.4° | 120.5° |
| N18 | C17 | N23 | 121.4° | 121.7° |
| N18 | C17 | N16 | 118.6° | 119.1° |
| N23 | C17 | N16 | 119.9° | 119.2° |
| C17 | N16 | N15 | 124.1° | 126.9° |
| C17 | N16 | C12 | 127.3° | 126.9° |
| N15 | N16 | C12 | 108.5° | 106.1° |
| N16 | N15 | N14 | 108.0° | 108.1° |
| N16 | C12 | C11 | 132.3° | 128.0° |
| N16 | C12 | C13 | 107.9° | 107.0° |
| N15 | N14 | C13 | 107.5° | 109.8° |
| C12 | C11 | C10 | 113.6° | 108.8° |
| C11 | C12 | C13 | 119.8° | 125.0° |
| C12 | C11 | H3 | 108.4° | 109.6° |
| C12 | C11 | H4 | 108.4° | 109.6° |
| C11 | C10 | N09 | 118.3° | 109.0° |
| C11 | C10 | H1 | 107.2° | 109.5° |
| C11 | C10 | H2 | 107.2° | 109.6° |
| C10 | C11 | H3 | 108.5° | 109.5° |
| C10 | C11 | H4 | 108.4° | 109.6° |
| C12 | C13 | N14 | 108.1° | 108.9° |
| C12 | C13 | C24 | 122.4° | 123.5° |
| N14 | C13 | C24 | 129.5° | 127.6° |
| C13 | C24 | N09 | 116.6° | 107.3° |
| C13 | C24 | C25 | 104.4° | 109.9° |
| C13 | C24 | H7 | 107.7° | 109.9° |
| C10 | N09 | C24 | 117.3° | 118.5° |
| C10 | N09 | C08 | 121.0° | 120.8° |
| N09 | C10 | H1 | 107.2° | 109.6° |
| N09 | C10 | H2 | 107.2° | 109.6° |
| N09 | C24 | C25 | 111.5° | 109.9° |
| C24 | N09 | C08 | 121.7° | 120.7° |
| N09 | C24 | H7 | 108.3° | 109.9° |
| C25 | C24 | H7 | 108.0° | 110.0° |
| C24 | C25 | H8 | 109.5° | 109.5° |
| C24 | C25 | H9 | 109.5° | 109.5° |
| C24 | C25 | H10 | 109.5° | 109.5° |
| N09 | C08 | C07 | 123.4° | 120.0° |
| N09 | C08 | O26 | 120.4° | 120.0° |
| C05 | C06 | C07 | 120.2° | 119.9° |
| C06 | C05 | C04 | 120.2° | 120.1° |
| C06 | C05 | H12 | 119.9° | 119.9° |
| C05 | C06 | H13 | 119.9° | 120.0° |
| C06 | C07 | C08 | 121.7° | 120.2° |
| C06 | C07 | C02 | 119.3° | 119.7° |
| C07 | C06 | H13 | 119.9° | 120.1° |
| C05 | C04 | C03 | 119.8° | 120.3° |
| C05 | C04 | H11 | 120.1° | 119.8° |
| C04 | C05 | H12 | 119.9° | 119.9° |
| C07 | C08 | O26 | 116.2° | 120.0° |
| C08 | C07 | C02 | 118.9° | 120.1° |
| C07 | C02 | C03 | 120.4° | 119.8° |
| C07 | C02 | CL01 | 120.2° | 120.1° |
| C04 | C03 | C02 | 120.0° | 120.2° |
| C04 | C03 | C27 | 119.9° | 119.9° |
| C03 | C04 | H11 | 120.1° | 119.8° |
| F29 | C27 | C03 | 109.7° | 109.5° |
| F29 | C27 | F30 | 109.3° | 109.5° |
| F29 | C27 | F28 | 109.3° | 109.5° |
| C03 | C02 | CL01 | 119.5° | 120.1° |
| C02 | C03 | C27 | 120.0° | 119.9° |
| C03 | C27 | F30 | 109.9° | 109.4° |
| C03 | C27 | F28 | 109.3° | 109.4° |
| F30 | C27 | F28 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.7° |
| H8 | C25 | H9 | 109.5° | 109.5° |
| H8 | C25 | H10 | 109.5° | 109.5° |
| H9 | C25 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C20 | C19 | C22 | 180.0° | 180.0° |
| F21 | C20 | C19 | N18 | 180.0° | 180.0° |
| F21 | C20 | C22 | N23 | 180.0° | 180.0° |
| F21 | C20 | C19 | H5 | 0.0° | 0.4° |
| F21 | C20 | C22 | H6 | 0.0° | 0.0° |
| C20 | C19 | N18 | H5 | 180.0° | 179.6° |
| C19 | C20 | C22 | N23 | 0.0° | 0.0° |
| C20 | C19 | N18 | C17 | 0.3° | 0.3° |
| C19 | C20 | C22 | H6 | 180.0° | 180.0° |
| C22 | C20 | C19 | N18 | 0.0° | 0.0° |
| C20 | C22 | N23 | H6 | 180.0° | 179.9° |
| C20 | C22 | N23 | C17 | 0.3° | 0.2° |
| C22 | C20 | C19 | H5 | 180.0° | 179.7° |
| C19 | N18 | C17 | N23 | 0.6° | 0.5° |
| C19 | N18 | C17 | N16 | 179.5° | 180.0° |
| C22 | N23 | C17 | N18 | 0.7° | 0.5° |
| C22 | N23 | C17 | N16 | 179.6° | 180.0° |
| N18 | C17 | N23 | N16 | 178.9° | 179.5° |
| N18 | C17 | N16 | N15 | 87.3° | 0.0° |
| N18 | C17 | N16 | C12 | 92.2° | 180.0° |
| C17 | N18 | C19 | H5 | 179.7° | 179.9° |
| N23 | C17 | N16 | N15 | 91.7° | 179.5° |
| N23 | C17 | N16 | C12 | 88.9° | 0.5° |
| C17 | N23 | C22 | H6 | 179.7° | 179.7° |
| C17 | N16 | N15 | C12 | 179.5° | 180.0° |
| C17 | N16 | N15 | N14 | 179.8° | 179.9° |
| C17 | N16 | C12 | C11 | 0.6° | 0.2° |
| C17 | N16 | C12 | C13 | 179.7° | 179.8° |
| N15 | N16 | C12 | C11 | 179.9° | 179.7° |
| N15 | N16 | C12 | C13 | 0.2° | 0.3° |
| N16 | N15 | N14 | C13 | 0.1° | 0.1° |
| C12 | N16 | N15 | N14 | 0.2° | 0.1° |
| N16 | C12 | C11 | C13 | 179.6° | 180.0° |
| N16 | C12 | C11 | C10 | 151.3° | 162.3° |
| N16 | C12 | C13 | N14 | 0.1° | 0.3° |
| N16 | C12 | C13 | C24 | 179.9° | 179.6° |
| N16 | C12 | C11 | H3 | 30.7° | 42.5° |
| N16 | C12 | C11 | H4 | 88.1° | 77.9° |
| N15 | N14 | C13 | C12 | 0.0° | 0.2° |
| N15 | N14 | C13 | C24 | 180.0° | 179.7° |
| C12 | C11 | C10 | H3 | 120.6° | 119.7° |
| C12 | C11 | C10 | H4 | 120.6° | 119.8° |
| C11 | C12 | C13 | N14 | 179.9° | 179.7° |
| C11 | C12 | C13 | C24 | 0.2° | 0.4° |
| C12 | C11 | C10 | N09 | 39.6° | 45.1° |
| C12 | C11 | C10 | H1 | 81.7° | 164.9° |
| C12 | C11 | C10 | H2 | 160.8° | 74.9° |
| C12 | C11 | H3 | H4 | 118.1° | 120.4° |
| C10 | C11 | C12 | C13 | 28.3° | 17.7° |
| C11 | C10 | N09 | H1 | 121.3° | 119.8° |
| C11 | C10 | N09 | H2 | 121.2° | 120.0° |
| C11 | C10 | N09 | C24 | 21.7° | 64.5° |
| C11 | C10 | N09 | C08 | 157.2° | 115.5° |
| C11 | C10 | H1 | H2 | 116.0° | 120.2° |
| C10 | C11 | H3 | H4 | 118.1° | 120.4° |
| C12 | C13 | N14 | C24 | 180.0° | 179.9° |
| C12 | C13 | C24 | N09 | 19.0° | 11.3° |
| C12 | C13 | C24 | C25 | 142.5° | 130.8° |
| C13 | C12 | C11 | H3 | 148.9° | 137.4° |
| C13 | C12 | C11 | H4 | 92.3° | 102.1° |
| C12 | C13 | C24 | H7 | 102.9° | 108.1° |
| N14 | C13 | C24 | N09 | 161.0° | 168.7° |
| N14 | C13 | C24 | C25 | 37.5° | 49.3° |
| N14 | C13 | C24 | H7 | 77.1° | 71.8° |
| C13 | C24 | N09 | C10 | 7.1° | 44.5° |
| C13 | C24 | N09 | C25 | 119.8° | 119.4° |
| C13 | C24 | N09 | H7 | 121.6° | 119.4° |
| C13 | C24 | C25 | H7 | 114.4° | 121.1° |
| C13 | C24 | N09 | C08 | 174.0° | 135.5° |
| C13 | C24 | C25 | H8 | 180.0° | 68.0° |
| C13 | C24 | C25 | H9 | 60.0° | 172.0° |
| C13 | C24 | C25 | H10 | 60.0° | 52.0° |
| C10 | N09 | C24 | C08 | 178.9° | 180.0° |
| C10 | N09 | C24 | C25 | 126.8° | 163.9° |
| C10 | N09 | C08 | C07 | 0.6° | 4.7° |
| C10 | N09 | C08 | O26 | 179.3° | 175.3° |
| N09 | C10 | H1 | H2 | 116.0° | 120.2° |
| N09 | C10 | C11 | H3 | 160.2° | 164.9° |
| N09 | C10 | C11 | H4 | 81.0° | 74.7° |
| C10 | N09 | C24 | H7 | 114.5° | 74.9° |
| N09 | C24 | C25 | H7 | 118.9° | 121.1° |
| C24 | N09 | C08 | C07 | 179.5° | 175.3° |
| C24 | N09 | C08 | O26 | 0.4° | 4.8° |
| C24 | N09 | C10 | H1 | 99.6° | 175.7° |
| C24 | N09 | C10 | H2 | 142.9° | 55.5° |
| N09 | C24 | C25 | H8 | 53.3° | 49.8° |
| N09 | C24 | C25 | H9 | 173.3° | 70.2° |
| N09 | C24 | C25 | H10 | 66.8° | 169.8° |
| C25 | C24 | N09 | C08 | 54.3° | 16.1° |
| C24 | C25 | H8 | H9 | 120.0° | 120.0° |
| C24 | C25 | H8 | H10 | 120.0° | 120.0° |
| C24 | C25 | H9 | H10 | 120.0° | 120.0° |
| N09 | C08 | C07 | C06 | 59.6° | 35.1° |
| N09 | C08 | C07 | O26 | 179.9° | 179.9° |
| N09 | C08 | C07 | C02 | 122.4° | 145.5° |
| C08 | N09 | C10 | H1 | 81.5° | 4.3° |
| C08 | N09 | C10 | H2 | 36.0° | 124.5° |
| C08 | N09 | C24 | H7 | 64.4° | 105.1° |
| C05 | C06 | C07 | H13 | 180.0° | 179.8° |
| C06 | C05 | C04 | H12 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.6° | 180.0° |
| C05 | C06 | C07 | C02 | 1.6° | 0.5° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | H11 | 179.6° | 179.9° |
| C07 | C06 | C05 | C04 | 1.2° | 0.2° |
| C06 | C07 | C08 | C02 | 178.1° | 179.4° |
| C06 | C07 | C08 | O26 | 120.5° | 145.0° |
| C06 | C07 | C02 | C03 | 1.3° | 0.5° |
| C06 | C07 | C02 | CL01 | 179.3° | 179.7° |
| C07 | C06 | C05 | H12 | 178.9° | 179.7° |
| C05 | C04 | C03 | H11 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | C27 | 180.0° | 179.9° |
| C04 | C05 | C06 | H13 | 178.8° | 180.0° |
| C08 | C07 | C02 | C03 | 179.4° | 180.0° |
| C08 | C07 | C02 | CL01 | 1.2° | 0.2° |
| C08 | C07 | C06 | H13 | 0.3° | 0.2° |
| O26 | C08 | C07 | C02 | 57.5° | 34.5° |
| C07 | C02 | C03 | C04 | 0.6° | 0.3° |
| C07 | C02 | C03 | CL01 | 179.4° | 179.8° |
| C07 | C02 | C03 | C27 | 179.5° | 179.8° |
| C02 | C07 | C06 | H13 | 178.4° | 179.7° |
| C04 | C03 | C27 | F29 | 38.1° | 119.9° |
| C04 | C03 | C02 | C27 | 179.8° | 180.0° |
| C04 | C03 | C02 | CL01 | 180.0° | 179.9° |
| C04 | C03 | C27 | F30 | 158.2° | 120.0° |
| C04 | C03 | C27 | F28 | 81.7° | 0.1° |
| C03 | C04 | C05 | H12 | 179.6° | 180.0° |
| F29 | C27 | C03 | C02 | 142.1° | 60.0° |
| F29 | C27 | C03 | F30 | 120.1° | 120.0° |
| F29 | C27 | C03 | F28 | 119.8° | 120.0° |
| F29 | C27 | F30 | F28 | 119.7° | 120.0° |
| C02 | C03 | C27 | F30 | 21.9° | 60.0° |
| C02 | C03 | C27 | F28 | 98.1° | 180.0° |
| C02 | C03 | C04 | H11 | 179.8° | 180.0° |
| CL01 | C02 | C03 | C27 | 0.2° | 0.0° |
| C03 | C27 | F30 | F28 | 120.0° | 120.0° |
| C27 | C03 | C04 | H11 | 0.0° | 0.1° |
| H1 | C10 | C11 | H3 | 38.9° | 75.3° |
| H1 | C10 | C11 | H4 | 157.7° | 45.2° |
| H2 | C10 | C11 | H3 | 78.6° | 44.9° |
| H2 | C10 | C11 | H4 | 40.2° | 165.3° |
| H7 | C24 | C25 | H8 | 65.6° | 170.9° |
| H7 | C24 | C25 | H9 | 54.4° | 50.9° |
| H7 | C24 | C25 | H10 | 174.4° | 69.0° |
| H8 | C25 | H9 | H10 | 120.0° | 120.0° |
| H11 | C04 | C05 | H12 | 0.4° | 0.0° |
| H12 | C05 | C06 | H13 | 1.2° | 0.1° |
