ZJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL23 | C22 | sing | 1.74Å | 1.69Å | |
| F25 | C24 | sing | 1.35Å | 1.35Å | |
| C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.33Å | Aromatic |
| N14 | C13 | doub | 1.31Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.48Å | 1.44Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.45Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C12 | doub | 1.41Å | 1.47Å | Aromatic |
| C16 | N17 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| N17 | C09 | doub | 1.32Å | 1.35Å | Aromatic |
| N03 | C02 | sing | 1.47Å | 1.49Å | |
| N11 | C10 | doub | 1.31Å | 1.32Å | Aromatic |
| C08 | C02 | sing | 1.53Å | 1.55Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.40Å | 1.47Å | Aromatic |
| C09 | N06 | sing | 1.39Å | 1.42Å | |
| C02 | C04 | sing | 1.53Å | 1.55Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C07 | N06 | sing | 1.47Å | 1.44Å | |
| N06 | C05 | sing | 1.47Å | 1.45Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H032 | sing | 1.01Å | 1.00Å | |
| N03 | H031 | sing | 1.01Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL23 | C22 | C24 | 117.8° | 120.0° |
| CL23 | C22 | C21 | 121.4° | 119.9° |
| F25 | C24 | C22 | 119.2° | 120.1° |
| F25 | C24 | C18 | 121.7° | 120.1° |
| C24 | C22 | C21 | 120.8° | 120.1° |
| C22 | C24 | C18 | 119.0° | 119.8° |
| C22 | C21 | C20 | 119.9° | 120.3° |
| C22 | C21 | H211 | 120.0° | 119.9° |
| C24 | C18 | C13 | 119.5° | 120.1° |
| C24 | C18 | C19 | 120.2° | 119.7° |
| N15 | N14 | C13 | 109.7° | 110.0° |
| N14 | N15 | C16 | 111.2° | 109.3° |
| N14 | N15 | H151 | 124.4° | 125.3° |
| N14 | C13 | C18 | 123.0° | 126.2° |
| N14 | C13 | C12 | 109.6° | 107.5° |
| C21 | C20 | C19 | 120.1° | 120.2° |
| C21 | C20 | H201 | 119.9° | 119.9° |
| C20 | C21 | H211 | 120.1° | 119.9° |
| N15 | C16 | C12 | 106.5° | 107.0° |
| N15 | C16 | N17 | 127.6° | 133.4° |
| C16 | N15 | H151 | 124.4° | 125.4° |
| C13 | C18 | C19 | 120.3° | 120.1° |
| C18 | C13 | C12 | 127.4° | 126.3° |
| C18 | C19 | C20 | 119.9° | 119.9° |
| C18 | C19 | H191 | 120.1° | 120.0° |
| C13 | C12 | C16 | 102.9° | 106.2° |
| C13 | C12 | N11 | 135.2° | 133.7° |
| C19 | C20 | H201 | 120.0° | 119.9° |
| C20 | C19 | H191 | 120.1° | 120.1° |
| C12 | C16 | N17 | 125.9° | 119.6° |
| C16 | C12 | N11 | 121.9° | 120.1° |
| C16 | N17 | C09 | 111.8° | 119.8° |
| C12 | N11 | C10 | 112.6° | 119.8° |
| N17 | C09 | C10 | 122.3° | 120.4° |
| N17 | C09 | N06 | 119.1° | 119.8° |
| N03 | C02 | C08 | 108.7° | 109.6° |
| N03 | C02 | C04 | 110.5° | 109.5° |
| N03 | C02 | C01 | 111.8° | 109.5° |
| C02 | N03 | H032 | 109.5° | 111.0° |
| C02 | N03 | H031 | 109.4° | 111.0° |
| N11 | C10 | C09 | 125.6° | 120.3° |
| N11 | C10 | H101 | 117.2° | 119.9° |
| C02 | C08 | C07 | 113.6° | 109.3° |
| C08 | C02 | C04 | 113.5° | 109.2° |
| C08 | C02 | C01 | 107.1° | 109.5° |
| C02 | C08 | H082 | 108.4° | 109.5° |
| C02 | C08 | H081 | 108.5° | 109.5° |
| C08 | C07 | N06 | 111.5° | 109.5° |
| C08 | C07 | H071 | 109.0° | 109.5° |
| C08 | C07 | H072 | 109.0° | 109.4° |
| C07 | C08 | H082 | 108.4° | 109.5° |
| C07 | C08 | H081 | 108.4° | 109.5° |
| C10 | C09 | N06 | 118.6° | 119.8° |
| C09 | C10 | H101 | 117.2° | 119.8° |
| C09 | N06 | C07 | 121.9° | 111.0° |
| C09 | N06 | C05 | 120.5° | 111.0° |
| C04 | C02 | C01 | 105.1° | 109.5° |
| C02 | C04 | C05 | 119.8° | 109.2° |
| C02 | C04 | H041 | 106.9° | 109.5° |
| C02 | C04 | H042 | 106.8° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C07 | N06 | C05 | 114.1° | 111.2° |
| N06 | C07 | H071 | 109.0° | 109.5° |
| N06 | C07 | H072 | 109.0° | 109.4° |
| N06 | C05 | C04 | 116.6° | 109.5° |
| N06 | C05 | H051 | 107.6° | 109.5° |
| N06 | C05 | H052 | 107.6° | 109.4° |
| C05 | C04 | H041 | 106.8° | 109.5° |
| C05 | C04 | H042 | 106.9° | 109.5° |
| C04 | C05 | H051 | 107.7° | 109.5° |
| C04 | C05 | H052 | 107.7° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.6° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H032 | N03 | H031 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL23 | C22 | C24 | F25 | 0.4° | 0.0° |
| CL23 | C22 | C24 | C21 | 179.9° | 180.0° |
| CL23 | C22 | C24 | C18 | 179.8° | 180.0° |
| CL23 | C22 | C21 | C20 | 179.8° | 180.0° |
| CL23 | C22 | C21 | H211 | 0.2° | 0.0° |
| F25 | C24 | C22 | C18 | 179.4° | 180.0° |
| F25 | C24 | C22 | C21 | 179.5° | 180.0° |
| F25 | C24 | C18 | C13 | 1.5° | 0.0° |
| F25 | C24 | C18 | C19 | 179.9° | 180.0° |
| C24 | C22 | C21 | C20 | 0.3° | 0.0° |
| C22 | C24 | C18 | C13 | 179.1° | 180.0° |
| C22 | C24 | C18 | C19 | 0.7° | 0.0° |
| C24 | C22 | C21 | H211 | 179.7° | 179.9° |
| C21 | C22 | C24 | C18 | 0.1° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H201 | 179.9° | 179.7° |
| C24 | C18 | C13 | N14 | 54.3° | 0.0° |
| C24 | C18 | C13 | C19 | 178.4° | 180.0° |
| C24 | C18 | C13 | C12 | 125.7° | 180.0° |
| C24 | C18 | C19 | C20 | 0.8° | 0.0° |
| C24 | C18 | C19 | H191 | 179.1° | 179.7° |
| N14 | N15 | C16 | H151 | 180.0° | 180.0° |
| N15 | N14 | C13 | C18 | 179.9° | 180.0° |
| N15 | N14 | C13 | C12 | 0.1° | 0.0° |
| N14 | N15 | C16 | C12 | 0.4° | 0.0° |
| N14 | N15 | C16 | N17 | 179.4° | 179.7° |
| C13 | N14 | N15 | C16 | 0.3° | 0.0° |
| N14 | C13 | C18 | C12 | 180.0° | 180.0° |
| N14 | C13 | C18 | C19 | 124.1° | 180.0° |
| N14 | C13 | C12 | C16 | 0.1° | 0.0° |
| N14 | C13 | C12 | N11 | 179.9° | 180.0° |
| C13 | N14 | N15 | H151 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.1° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C21 | C20 | C19 | H191 | 179.5° | 179.7° |
| N15 | C16 | C12 | C13 | 0.3° | 0.0° |
| N15 | C16 | C12 | N17 | 179.8° | 179.8° |
| N15 | C16 | C12 | N11 | 179.9° | 180.0° |
| N15 | C16 | N17 | C09 | 179.8° | 179.9° |
| C13 | C18 | C19 | C20 | 179.2° | 180.0° |
| C18 | C13 | C12 | C16 | 179.9° | 180.0° |
| C18 | C13 | C12 | N11 | 0.1° | 0.0° |
| C13 | C18 | C19 | H191 | 0.7° | 0.3° |
| C19 | C18 | C13 | C12 | 55.9° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | H201 | 179.6° | 179.7° |
| C13 | C12 | C16 | N11 | 179.8° | 180.0° |
| C13 | C12 | C16 | N17 | 179.5° | 179.8° |
| C13 | C12 | N11 | C10 | 179.7° | 180.0° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C12 | C16 | N17 | C09 | 0.4° | 0.2° |
| C16 | C12 | N11 | C10 | 0.1° | 0.0° |
| C12 | C16 | N15 | H151 | 179.6° | 180.0° |
| N17 | C16 | C12 | N11 | 0.3° | 0.2° |
| C16 | N17 | C09 | C10 | 0.4° | 0.0° |
| C16 | N17 | C09 | N06 | 179.9° | 180.0° |
| N17 | C16 | N15 | H151 | 0.5° | 0.3° |
| C12 | N11 | C10 | C09 | 0.0° | 0.2° |
| C12 | N11 | C10 | H101 | 180.0° | 180.0° |
| N17 | C09 | C10 | N11 | 0.2° | 0.2° |
| N17 | C09 | C10 | N06 | 179.5° | 179.9° |
| N17 | C09 | N06 | C07 | 4.2° | 0.1° |
| N17 | C09 | N06 | C05 | 153.1° | 124.2° |
| N17 | C09 | C10 | H101 | 179.8° | 180.0° |
| N03 | C02 | C08 | C04 | 123.4° | 119.9° |
| N03 | C02 | C08 | C01 | 121.0° | 120.1° |
| N03 | C02 | C08 | C07 | 155.3° | 62.3° |
| N03 | C02 | C04 | C01 | 120.8° | 120.1° |
| N03 | C02 | C04 | C05 | 134.4° | 62.3° |
| N03 | C02 | C01 | H012 | 180.0° | 60.2° |
| N03 | C02 | C01 | H011 | 60.0° | 59.9° |
| N03 | C02 | C01 | H013 | 60.0° | 179.9° |
| N03 | C02 | C04 | H041 | 12.9° | 57.6° |
| N03 | C02 | C04 | H042 | 104.2° | 177.8° |
| N03 | C02 | C08 | H082 | 84.0° | 177.8° |
| N03 | C02 | C08 | H081 | 34.7° | 57.7° |
| C02 | N03 | H032 | H031 | 120.0° | 123.9° |
| N11 | C10 | C09 | H101 | 180.0° | 179.8° |
| N11 | C10 | C09 | N06 | 179.8° | 179.7° |
| C02 | C08 | C07 | H082 | 120.6° | 119.9° |
| C02 | C08 | C07 | H081 | 120.6° | 119.9° |
| C08 | C02 | C04 | C01 | 116.8° | 119.9° |
| C02 | C08 | C07 | N06 | 57.6° | 59.1° |
| C08 | C02 | C04 | C05 | 12.0° | 57.7° |
| C08 | C02 | C01 | H012 | 61.0° | 179.6° |
| C08 | C02 | C01 | H011 | 179.1° | 60.3° |
| C08 | C02 | C01 | H013 | 59.0° | 59.7° |
| C08 | C02 | C04 | H041 | 109.5° | 177.6° |
| C08 | C02 | C04 | H042 | 133.4° | 62.3° |
| C02 | C08 | C07 | H071 | 62.7° | 179.2° |
| C02 | C08 | C07 | H072 | 177.9° | 60.8° |
| C02 | C08 | H082 | H081 | 118.1° | 120.1° |
| C08 | C02 | N03 | H032 | 180.0° | 60.3° |
| C08 | C02 | N03 | H031 | 60.0° | 175.7° |
| C08 | C07 | N06 | C09 | 96.9° | 174.1° |
| C07 | C08 | C02 | C04 | 31.9° | 57.7° |
| C07 | C08 | C02 | C01 | 83.7° | 177.6° |
| C08 | C07 | N06 | H071 | 120.3° | 120.0° |
| C08 | C07 | N06 | H072 | 120.3° | 119.9° |
| C08 | C07 | N06 | C05 | 61.7° | 61.7° |
| C08 | C07 | H071 | H072 | 119.1° | 120.0° |
| C07 | C08 | H082 | H081 | 118.1° | 120.1° |
| C10 | C09 | N06 | C07 | 175.3° | 180.0° |
| C10 | C09 | N06 | C05 | 27.4° | 55.8° |
| C09 | N06 | C07 | C05 | 158.6° | 124.1° |
| C09 | N06 | C05 | C04 | 118.9° | 174.1° |
| N06 | C09 | C10 | H101 | 0.3° | 0.0° |
| C09 | N06 | C05 | H051 | 120.1° | 65.8° |
| C09 | N06 | C05 | H052 | 2.2° | 54.1° |
| C09 | N06 | C07 | H071 | 142.8° | 54.1° |
| C09 | N06 | C07 | H072 | 23.3° | 65.9° |
| C02 | C04 | C05 | N06 | 15.3° | 59.2° |
| C02 | C04 | C05 | H041 | 121.5° | 119.9° |
| C02 | C04 | C05 | H042 | 121.4° | 119.9° |
| C04 | C02 | C01 | H012 | 60.1° | 59.9° |
| C04 | C02 | C01 | H011 | 59.9° | 180.0° |
| C04 | C02 | C01 | H013 | 179.9° | 60.0° |
| C02 | C04 | H041 | H042 | 115.3° | 120.1° |
| C02 | C04 | C05 | H051 | 105.7° | 60.9° |
| C02 | C04 | C05 | H052 | 136.3° | 179.2° |
| C04 | C02 | C08 | H082 | 152.6° | 62.3° |
| C04 | C02 | C08 | H081 | 88.7° | 177.6° |
| C04 | C02 | N03 | H032 | 54.8° | 180.0° |
| C04 | C02 | N03 | H031 | 65.2° | 56.0° |
| C01 | C02 | C04 | C05 | 104.8° | 177.6° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C04 | H041 | 133.7° | 62.5° |
| C01 | C02 | C04 | H042 | 16.6° | 57.7° |
| C01 | C02 | C08 | H082 | 37.0° | 57.6° |
| C01 | C02 | C08 | H081 | 155.7° | 62.5° |
| C01 | C02 | N03 | H032 | 61.9° | 59.9° |
| C01 | C02 | N03 | H031 | 178.1° | 64.1° |
| C07 | N06 | C05 | C04 | 40.1° | 61.8° |
| C07 | N06 | C05 | H051 | 80.9° | 58.3° |
| C07 | N06 | C05 | H052 | 161.1° | 178.2° |
| N06 | C07 | H071 | H072 | 119.1° | 120.0° |
| N06 | C07 | C08 | H082 | 178.3° | 60.8° |
| N06 | C07 | C08 | H081 | 63.0° | 179.1° |
| N06 | C05 | C04 | H051 | 121.0° | 120.0° |
| N06 | C05 | C04 | H052 | 121.0° | 120.0° |
| N06 | C05 | C04 | H041 | 106.2° | 179.1° |
| N06 | C05 | C04 | H042 | 136.7° | 60.7° |
| N06 | C05 | H051 | H052 | 116.7° | 119.9° |
| C05 | N06 | C07 | H071 | 58.6° | 178.2° |
| C05 | N06 | C07 | H072 | 178.0° | 58.2° |
| C05 | C04 | H041 | H042 | 115.4° | 120.1° |
| C04 | C05 | H051 | H052 | 116.8° | 120.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.4° |
| H201 | C20 | C19 | H191 | 0.4° | 0.0° |
| H012 | C01 | H011 | H013 | 120.0° | 119.9° |
| H041 | C04 | C05 | H051 | 132.8° | 59.1° |
| H041 | C04 | C05 | H052 | 14.8° | 60.9° |
| H042 | C04 | C05 | H051 | 15.7° | 179.2° |
| H042 | C04 | C05 | H052 | 102.3° | 59.3° |
| H071 | C07 | C08 | H082 | 58.0° | 59.3° |
| H071 | C07 | C08 | H081 | 176.7° | 60.9° |
| H072 | C07 | C08 | H082 | 61.5° | 179.3° |
| H072 | C07 | C08 | H081 | 57.3° | 59.1° |
