IWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | N26 | doub | 1.32Å | 1.45Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.44Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.43Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.43Å | |
| C04 | C07 | sing | 1.41Å | 1.54Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.45Å | |
| C07 | N25 | sing | 1.35Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | N26 | sing | 1.33Å | 1.49Å | Aromatic |
| N09 | C10 | sing | 1.46Å | 1.46Å | |
| N09 | C24 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C16 | doub | 1.39Å | 1.54Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.52Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.53Å | Aromatic |
| C16 | N17 | sing | 1.40Å | 1.46Å | |
| N17 | C18 | sing | 1.35Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | O23 | doub | 1.21Å | 1.19Å | |
| C19 | F20 | sing | 1.40Å | 1.36Å | |
| C19 | F21 | sing | 1.40Å | 1.37Å | |
| C19 | F22 | sing | 1.40Å | 1.37Å | |
| C24 | N25 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N26 | 116.6° | 118.8° |
| CL01 | C02 | N03 | 122.1° | 118.8° |
| N26 | C02 | N03 | 121.3° | 122.4° |
| C02 | N26 | C08 | 118.8° | 120.7° |
| C02 | N03 | C04 | 119.9° | 121.2° |
| N03 | C04 | N05 | 122.5° | 120.7° |
| N03 | C04 | C07 | 118.3° | 118.5° |
| N05 | C04 | C07 | 119.2° | 120.8° |
| C04 | N05 | C06 | 121.7° | 120.0° |
| C04 | N05 | H051 | 106.3° | 120.0° |
| C04 | C07 | N25 | 131.5° | 134.7° |
| C04 | C07 | C08 | 121.4° | 118.2° |
| N05 | C06 | H061 | 109.5° | 109.4° |
| N05 | C06 | H063 | 109.5° | 109.5° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| C06 | N05 | H051 | 106.3° | 120.0° |
| N25 | C07 | C08 | 107.1° | 107.1° |
| C07 | N25 | C24 | 107.8° | 109.5° |
| C07 | C08 | N09 | 109.1° | 106.0° |
| C07 | C08 | N26 | 120.3° | 119.1° |
| N09 | C08 | N26 | 130.6° | 134.9° |
| C08 | N09 | C10 | 127.4° | 126.2° |
| C08 | N09 | C24 | 107.0° | 107.5° |
| C10 | N09 | C24 | 125.6° | 126.3° |
| N09 | C10 | C11 | 110.3° | 109.5° |
| N09 | C10 | H101 | 109.3° | 109.5° |
| N09 | C10 | H102 | 109.3° | 109.4° |
| N09 | C24 | N25 | 109.0° | 109.9° |
| N09 | C24 | H241 | 125.5° | 125.0° |
| C10 | C11 | C16 | 124.3° | 120.0° |
| C10 | C11 | C12 | 116.1° | 120.0° |
| C11 | C10 | H101 | 109.3° | 109.5° |
| C11 | C10 | H102 | 109.2° | 109.5° |
| C16 | C11 | C12 | 119.6° | 119.9° |
| C11 | C16 | C15 | 118.1° | 119.9° |
| C11 | C16 | N17 | 128.4° | 120.1° |
| C11 | C12 | C13 | 121.8° | 120.1° |
| C11 | C12 | H121 | 119.1° | 120.0° |
| C12 | C13 | C14 | 118.9° | 120.1° |
| C12 | C13 | H131 | 120.5° | 120.0° |
| C13 | C12 | H121 | 119.1° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.1° |
| C14 | C13 | H131 | 120.6° | 119.9° |
| C13 | C14 | H141 | 120.2° | 120.0° |
| C14 | C15 | C16 | 122.1° | 119.9° |
| C14 | C15 | H151 | 119.0° | 120.0° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| C15 | C16 | N17 | 113.5° | 120.0° |
| C16 | C15 | H151 | 118.9° | 120.1° |
| C16 | N17 | C18 | 130.5° | 120.0° |
| C16 | N17 | H171 | 114.7° | 120.0° |
| N17 | C18 | C19 | 117.7° | 120.0° |
| N17 | C18 | O23 | 122.8° | 120.0° |
| C18 | N17 | H171 | 114.8° | 120.0° |
| C19 | C18 | O23 | 119.5° | 120.0° |
| C18 | C19 | F20 | 110.2° | 109.4° |
| C18 | C19 | F21 | 109.9° | 109.4° |
| C18 | C19 | F22 | 110.2° | 109.5° |
| F20 | C19 | F21 | 110.5° | 109.5° |
| F20 | C19 | F22 | 107.2° | 109.5° |
| F21 | C19 | F22 | 108.7° | 109.5° |
| N25 | C24 | H241 | 125.5° | 125.1° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H063 | C06 | H062 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N26 | N03 | 179.6° | 180.0° |
| CL01 | C02 | N03 | C04 | 179.5° | 180.0° |
| CL01 | C02 | N26 | C08 | 179.7° | 180.0° |
| N26 | C02 | N03 | C04 | 0.9° | 0.1° |
| C02 | N26 | C08 | C07 | 0.3° | 0.0° |
| C02 | N26 | C08 | N09 | 179.7° | 180.0° |
| C02 | N03 | C04 | N05 | 179.0° | 179.6° |
| C02 | N03 | C04 | C07 | 1.1° | 0.1° |
| N03 | C02 | N26 | C08 | 0.1° | 0.0° |
| N03 | C04 | N05 | C07 | 177.8° | 179.5° |
| N03 | C04 | N05 | C06 | 1.9° | 0.5° |
| N03 | C04 | C07 | N25 | 179.7° | 179.5° |
| N03 | C04 | C07 | C08 | 0.7° | 0.1° |
| N03 | C04 | N05 | H051 | 119.8° | 179.4° |
| C04 | N05 | C06 | H051 | 121.7° | 180.0° |
| N05 | C04 | C07 | N25 | 2.4° | 0.0° |
| N05 | C04 | C07 | C08 | 178.6° | 179.5° |
| C04 | N05 | C06 | H061 | 180.0° | 180.0° |
| C04 | N05 | C06 | H063 | 60.0° | 60.0° |
| C04 | N05 | C06 | H062 | 60.0° | 60.1° |
| C07 | C04 | N05 | C06 | 179.7° | 180.0° |
| C04 | C07 | N25 | C08 | 179.1° | 179.6° |
| C04 | C07 | C08 | N09 | 179.5° | 179.9° |
| C04 | C07 | C08 | N26 | 0.0° | 0.0° |
| C04 | C07 | N25 | C24 | 179.8° | 180.0° |
| C07 | C04 | N05 | H051 | 58.0° | 0.0° |
| N05 | C06 | H061 | H063 | 120.0° | 120.0° |
| N05 | C06 | H061 | H062 | 120.0° | 120.0° |
| N05 | C06 | H063 | H062 | 120.0° | 120.0° |
| N25 | C07 | C08 | N09 | 0.3° | 0.4° |
| N25 | C07 | C08 | N26 | 179.2° | 179.7° |
| C07 | N25 | C24 | N09 | 0.9° | 0.3° |
| C07 | N25 | C24 | H241 | 179.1° | 180.0° |
| C07 | C08 | N09 | N26 | 179.4° | 179.9° |
| C07 | C08 | N09 | C10 | 179.5° | 179.7° |
| C07 | C08 | N09 | C24 | 0.3° | 0.2° |
| C08 | C07 | N25 | C24 | 0.7° | 0.4° |
| C08 | N09 | C10 | C24 | 179.7° | 179.9° |
| C08 | N09 | C10 | C11 | 92.2° | 85.0° |
| C08 | N09 | C24 | N25 | 0.7° | 0.1° |
| C08 | N09 | C10 | H101 | 27.9° | 35.0° |
| C08 | N09 | C10 | H102 | 147.7° | 155.0° |
| C08 | N09 | C24 | H241 | 179.3° | 179.8° |
| N26 | C08 | N09 | C10 | 0.0° | 0.2° |
| N26 | C08 | N09 | C24 | 179.7° | 179.9° |
| N09 | C10 | C11 | H101 | 120.1° | 120.0° |
| N09 | C10 | C11 | H102 | 120.1° | 120.0° |
| N09 | C10 | C11 | C16 | 138.0° | 85.0° |
| N09 | C10 | C11 | C12 | 42.5° | 94.2° |
| C10 | N09 | C24 | N25 | 179.0° | 180.0° |
| N09 | C10 | H101 | H102 | 119.6° | 120.0° |
| C10 | N09 | C24 | H241 | 1.0° | 0.3° |
| C24 | N09 | C10 | C11 | 88.1° | 94.9° |
| N09 | C24 | N25 | H241 | 180.0° | 179.7° |
| C24 | N09 | C10 | H101 | 151.8° | 145.1° |
| C24 | N09 | C10 | H102 | 32.0° | 25.1° |
| C10 | C11 | C16 | C12 | 179.5° | 179.1° |
| C10 | C11 | C12 | C13 | 179.9° | 179.7° |
| C10 | C11 | C16 | C15 | 179.9° | 180.0° |
| C10 | C11 | C16 | N17 | 0.6° | 0.1° |
| C11 | C10 | H101 | H102 | 119.6° | 120.0° |
| C10 | C11 | C12 | H121 | 0.1° | 0.3° |
| C16 | C11 | C12 | C13 | 0.3° | 0.5° |
| C11 | C16 | C15 | C14 | 0.3° | 0.6° |
| C11 | C16 | C15 | N17 | 179.6° | 179.9° |
| C11 | C16 | N17 | C18 | 44.0° | 155.2° |
| C16 | C11 | C10 | H101 | 101.8° | 155.0° |
| C16 | C11 | C10 | H102 | 17.9° | 35.0° |
| C11 | C16 | C15 | H151 | 179.7° | 179.9° |
| C16 | C11 | C12 | H121 | 179.7° | 179.4° |
| C11 | C16 | N17 | H171 | 136.0° | 24.8° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.8° |
| C12 | C11 | C16 | N17 | 180.0° | 179.2° |
| C12 | C11 | C10 | H101 | 77.7° | 25.8° |
| C12 | C11 | C10 | H102 | 162.6° | 145.8° |
| C11 | C12 | C13 | H131 | 179.8° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H141 | 179.9° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H151 | 179.8° | 179.5° |
| C14 | C13 | C12 | H121 | 179.8° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.4° |
| C14 | C15 | C16 | N17 | 180.0° | 179.5° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C15 | C16 | N17 | C18 | 136.4° | 24.9° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| C15 | C16 | N17 | H171 | 43.5° | 155.2° |
| C16 | N17 | C18 | H171 | 180.0° | 179.9° |
| C16 | N17 | C18 | C19 | 177.3° | 174.5° |
| C16 | N17 | C18 | O23 | 4.1° | 5.4° |
| N17 | C16 | C15 | H151 | 0.0° | 0.0° |
| N17 | C18 | C19 | O23 | 178.7° | 179.9° |
| N17 | C18 | C19 | F20 | 41.5° | 180.0° |
| N17 | C18 | C19 | F21 | 163.5° | 60.1° |
| N17 | C18 | C19 | F22 | 76.6° | 60.0° |
| C18 | C19 | F20 | F21 | 121.7° | 119.9° |
| C18 | C19 | F20 | F22 | 120.0° | 120.0° |
| C18 | C19 | F21 | F22 | 120.8° | 120.0° |
| C19 | C18 | N17 | H171 | 2.6° | 5.6° |
| O23 | C18 | C19 | F20 | 137.1° | 0.0° |
| O23 | C18 | C19 | F21 | 15.1° | 120.0° |
| O23 | C18 | C19 | F22 | 104.7° | 119.9° |
| O23 | C18 | N17 | H171 | 176.0° | 174.5° |
| F20 | C19 | F21 | F22 | 117.4° | 120.1° |
| H131 | C13 | C12 | H121 | 0.2° | 0.3° |
| H131 | C13 | C14 | H141 | 0.1° | 0.1° |
| H151 | C15 | C14 | H141 | 0.2° | 0.6° |
| H061 | C06 | H063 | H062 | 120.0° | 120.0° |
| H061 | C06 | N05 | H051 | 58.3° | 0.0° |
| H063 | C06 | N05 | H051 | 178.3° | 120.0° |
| H062 | C06 | N05 | H051 | 61.7° | 119.9° |
