JHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL14 | C13 | sing | 1.74Å | 1.69Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| N15 | C11 | sing | 1.40Å | 1.42Å | |
| C01 | C02 | sing | 1.53Å | 1.28Å | |
| C11 | C10 | doub | 1.39Å | 1.33Å | Aromatic |
| C03 | C04 | sing | 1.53Å | 1.50Å | |
| C03 | C02 | sing | 1.53Å | 1.36Å | |
| C08 | N05 | sing | 1.40Å | 1.58Å | |
| C08 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| N05 | C04 | sing | 1.47Å | 1.37Å | |
| N05 | C06 | sing | 1.47Å | 1.49Å | |
| C02 | C07 | sing | 1.53Å | 1.42Å | |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.61Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL14 | C13 | C12 | 110.1° | 120.0° |
| CL14 | C13 | C08 | 125.6° | 120.0° |
| C13 | C12 | C11 | 122.0° | 120.0° |
| C12 | C13 | C08 | 124.3° | 120.0° |
| C13 | C12 | H121 | 119.0° | 120.0° |
| C12 | C11 | N15 | 121.8° | 120.0° |
| C12 | C11 | C10 | 116.7° | 120.0° |
| C11 | C12 | H121 | 119.0° | 120.0° |
| C13 | C08 | N05 | 124.5° | 120.0° |
| C13 | C08 | C09 | 110.0° | 120.0° |
| N15 | C11 | C10 | 121.5° | 120.0° |
| C11 | N15 | H151 | 109.5° | 119.9° |
| C11 | N15 | H152 | 109.5° | 120.0° |
| C01 | C02 | C03 | 99.7° | 109.5° |
| C01 | C02 | C07 | 112.0° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H021 | 112.3° | 109.5° |
| C11 | C10 | C09 | 122.1° | 120.0° |
| C11 | C10 | H101 | 118.9° | 120.0° |
| C04 | C03 | C02 | 114.6° | 109.2° |
| C03 | C04 | N05 | 108.4° | 109.6° |
| C04 | C03 | H031 | 108.2° | 109.5° |
| C04 | C03 | H032 | 108.2° | 109.5° |
| C03 | C04 | H041 | 109.7° | 109.4° |
| C03 | C04 | H042 | 109.7° | 109.4° |
| C03 | C02 | C07 | 111.5° | 109.2° |
| C03 | C02 | H021 | 110.9° | 109.6° |
| C02 | C03 | H031 | 108.2° | 109.5° |
| C02 | C03 | H032 | 108.2° | 109.5° |
| N05 | C08 | C09 | 125.5° | 120.0° |
| C08 | N05 | C04 | 119.7° | 111.0° |
| C08 | N05 | C06 | 119.5° | 111.0° |
| C08 | C09 | C10 | 124.7° | 120.0° |
| C08 | C09 | H091 | 117.7° | 120.0° |
| C04 | N05 | C06 | 100.0° | 111.2° |
| N05 | C04 | H041 | 109.7° | 109.5° |
| N05 | C04 | H042 | 109.7° | 109.5° |
| N05 | C06 | C07 | 110.4° | 109.5° |
| N05 | C06 | H061 | 109.3° | 109.5° |
| N05 | C06 | H062 | 109.2° | 109.5° |
| C02 | C07 | C06 | 113.1° | 109.3° |
| C07 | C02 | H021 | 110.1° | 109.6° |
| C02 | C07 | H071 | 108.6° | 109.5° |
| C02 | C07 | H072 | 108.5° | 109.5° |
| C09 | C10 | H101 | 118.9° | 120.0° |
| C10 | C09 | H091 | 117.7° | 120.0° |
| C07 | C06 | H061 | 109.2° | 109.5° |
| C07 | C06 | H062 | 109.2° | 109.4° |
| C06 | C07 | H071 | 108.5° | 109.5° |
| C06 | C07 | H072 | 108.6° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.6° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H151 | N15 | H152 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL14 | C13 | C12 | C08 | 177.9° | 179.5° |
| CL14 | C13 | C12 | C11 | 178.9° | 179.8° |
| CL14 | C13 | C08 | N05 | 2.6° | 0.5° |
| CL14 | C13 | C08 | C09 | 179.8° | 180.0° |
| CL14 | C13 | C12 | H121 | 1.1° | 0.5° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C13 | C12 | C11 | N15 | 178.5° | 180.0° |
| C13 | C12 | C11 | C10 | 3.8° | 0.0° |
| C12 | C13 | C08 | N05 | 179.8° | 180.0° |
| C12 | C13 | C08 | C09 | 2.7° | 0.5° |
| C11 | C12 | C13 | C08 | 3.2° | 0.3° |
| C12 | C11 | N15 | C10 | 177.6° | 180.0° |
| C12 | C11 | C10 | C09 | 4.4° | 0.0° |
| C12 | C11 | C10 | H101 | 175.6° | 179.7° |
| C12 | C11 | N15 | H151 | 180.0° | 180.0° |
| C12 | C11 | N15 | H152 | 60.0° | 0.0° |
| C13 | C08 | N05 | C09 | 176.7° | 179.5° |
| C13 | C08 | N05 | C04 | 72.4° | 120.0° |
| C13 | C08 | N05 | C06 | 164.1° | 115.8° |
| C13 | C08 | C09 | C10 | 3.3° | 0.5° |
| C13 | C08 | C09 | H091 | 176.7° | 179.5° |
| C08 | C13 | C12 | H121 | 176.8° | 180.0° |
| N15 | C11 | C10 | C09 | 177.9° | 180.0° |
| N15 | C11 | C10 | H101 | 2.1° | 0.2° |
| N15 | C11 | C12 | H121 | 1.5° | 0.3° |
| C11 | N15 | H151 | H152 | 120.0° | 180.0° |
| C01 | C02 | C03 | C04 | 167.1° | 177.6° |
| C01 | C02 | C03 | C07 | 118.4° | 119.9° |
| C01 | C02 | C03 | H021 | 118.5° | 120.1° |
| C01 | C02 | C07 | H021 | 125.7° | 120.1° |
| C01 | C02 | C07 | C06 | 149.6° | 177.6° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 46.3° | 62.5° |
| C01 | C02 | C03 | H032 | 72.2° | 57.7° |
| C01 | C02 | C07 | H071 | 29.1° | 57.7° |
| C01 | C02 | C07 | H072 | 89.8° | 62.5° |
| C11 | C10 | C09 | C08 | 4.5° | 0.2° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | H091 | 175.5° | 179.8° |
| C10 | C11 | C12 | H121 | 176.2° | 179.7° |
| C10 | C11 | N15 | H151 | 2.4° | 0.0° |
| C10 | C11 | N15 | H152 | 117.6° | 180.0° |
| C04 | C03 | C02 | H031 | 120.7° | 120.0° |
| C04 | C03 | C02 | H032 | 120.8° | 119.9° |
| C03 | C04 | N05 | C08 | 154.9° | 174.2° |
| C03 | C04 | N05 | H041 | 119.8° | 120.0° |
| C03 | C04 | N05 | H042 | 119.9° | 120.0° |
| C03 | C04 | N05 | C06 | 72.6° | 61.7° |
| C04 | C03 | C02 | C07 | 48.7° | 57.6° |
| C04 | C03 | C02 | H021 | 74.4° | 62.4° |
| C04 | C03 | H031 | H032 | 117.7° | 120.1° |
| C03 | C04 | H041 | H042 | 120.5° | 119.9° |
| C02 | C03 | C04 | N05 | 70.9° | 59.1° |
| C03 | C02 | C07 | H021 | 123.5° | 120.0° |
| C03 | C02 | C07 | C06 | 38.9° | 57.7° |
| C03 | C02 | C01 | H013 | 180.0° | 59.7° |
| C03 | C02 | C01 | H011 | 60.0° | 60.3° |
| C03 | C02 | C01 | H012 | 60.0° | 179.7° |
| C02 | C03 | H031 | H032 | 117.7° | 120.1° |
| C02 | C03 | C04 | H041 | 48.9° | 60.9° |
| C02 | C03 | C04 | H042 | 169.2° | 179.2° |
| C03 | C02 | C07 | H071 | 81.6° | 62.2° |
| C03 | C02 | C07 | H072 | 159.4° | 177.6° |
| C08 | N05 | C04 | C06 | 132.5° | 124.1° |
| N05 | C08 | C09 | C10 | 179.6° | 180.0° |
| C08 | N05 | C06 | C07 | 164.0° | 174.2° |
| C08 | N05 | C04 | H041 | 85.3° | 65.8° |
| C08 | N05 | C04 | H042 | 35.1° | 54.1° |
| C08 | N05 | C06 | H061 | 75.9° | 65.8° |
| C08 | N05 | C06 | H062 | 43.8° | 54.2° |
| N05 | C08 | C09 | H091 | 0.4° | 0.0° |
| C09 | C08 | N05 | C04 | 110.9° | 60.5° |
| C09 | C08 | N05 | C06 | 12.6° | 63.7° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 175.4° | 180.0° |
| C04 | N05 | C06 | C07 | 63.3° | 61.7° |
| N05 | C04 | C03 | H031 | 49.8° | 179.1° |
| N05 | C04 | C03 | H032 | 168.3° | 60.7° |
| N05 | C04 | H041 | H042 | 120.5° | 120.0° |
| C04 | N05 | C06 | H061 | 56.8° | 58.3° |
| C04 | N05 | C06 | H062 | 176.5° | 178.3° |
| N05 | C06 | C07 | C02 | 48.4° | 59.2° |
| N05 | C06 | C07 | H061 | 120.1° | 120.0° |
| N05 | C06 | C07 | H062 | 120.1° | 120.1° |
| C06 | N05 | C04 | H041 | 47.3° | 58.3° |
| C06 | N05 | C04 | H042 | 167.6° | 178.2° |
| N05 | C06 | H061 | H062 | 119.6° | 120.0° |
| N05 | C06 | C07 | H071 | 72.1° | 60.8° |
| N05 | C06 | C07 | H072 | 169.0° | 179.1° |
| C02 | C07 | C06 | H071 | 120.5° | 119.9° |
| C02 | C07 | C06 | H072 | 120.5° | 120.0° |
| C07 | C02 | C01 | H013 | 62.0° | 60.0° |
| C07 | C02 | C01 | H011 | 58.0° | 180.0° |
| C07 | C02 | C01 | H012 | 178.0° | 60.0° |
| C07 | C02 | C03 | H031 | 72.1° | 177.6° |
| C07 | C02 | C03 | H032 | 169.4° | 62.2° |
| C02 | C07 | C06 | H061 | 71.7° | 60.8° |
| C02 | C07 | C06 | H062 | 168.6° | 179.2° |
| C02 | C07 | H071 | H072 | 118.3° | 120.1° |
| C06 | C07 | C02 | H021 | 84.7° | 62.3° |
| C07 | C06 | H061 | H062 | 119.6° | 119.9° |
| C06 | C07 | H071 | H072 | 118.4° | 120.1° |
| H101 | C10 | C09 | H091 | 4.6° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 62.5° | 179.8° |
| H011 | C01 | C02 | H021 | 177.5° | 59.9° |
| H012 | C01 | C02 | H021 | 57.5° | 60.2° |
| H021 | C02 | C03 | H031 | 164.9° | 57.6° |
| H021 | C02 | C03 | H032 | 46.4° | 177.8° |
| H021 | C02 | C07 | H071 | 154.8° | 177.8° |
| H021 | C02 | C07 | H072 | 35.9° | 57.6° |
| H031 | C03 | C04 | H041 | 169.6° | 59.0° |
| H031 | C03 | C04 | H042 | 70.0° | 60.9° |
| H032 | C03 | C04 | H041 | 71.9° | 179.2° |
| H032 | C03 | C04 | H042 | 48.5° | 59.3° |
| H061 | C06 | C07 | H071 | 167.7° | 179.2° |
| H061 | C06 | C07 | H072 | 48.8° | 59.1° |
| H062 | C06 | C07 | H071 | 48.0° | 59.3° |
| H062 | C06 | C07 | H072 | 70.9° | 60.8° |
