J1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C17 | doub | 1.21Å | 1.25Å | |
| C17 | O18 | sing | 1.34Å | 1.27Å | |
| C17 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | BR | sing | 1.97Å | 1.92Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C17 | O18 | 119.4° | 120.0° |
| O19 | C17 | C15 | 118.3° | 120.0° |
| O18 | C17 | C15 | 122.3° | 120.0° |
| C17 | O18 | H1 | 109.5° | 117.0° |
| C17 | C15 | BR | 109.6° | 109.5° |
| C17 | C15 | C14 | 107.2° | 109.5° |
| C17 | C15 | H151 | 110.7° | 109.5° |
| BR | C15 | C14 | 112.3° | 109.5° |
| BR | C15 | H151 | 106.4° | 109.5° |
| C15 | C14 | C13 | 116.4° | 109.5° |
| C14 | C15 | H151 | 110.8° | 109.4° |
| C15 | C14 | H142 | 107.7° | 109.4° |
| C15 | C14 | H141 | 107.7° | 109.5° |
| C14 | C13 | C12 | 108.3° | 109.5° |
| C14 | C13 | H132 | 109.8° | 109.5° |
| C14 | C13 | H131 | 109.8° | 109.5° |
| C13 | C14 | H142 | 107.7° | 109.5° |
| C13 | C14 | H141 | 107.7° | 109.5° |
| C13 | C12 | C11 | 110.9° | 109.5° |
| C12 | C13 | H132 | 109.8° | 109.4° |
| C12 | C13 | H131 | 109.8° | 109.5° |
| C13 | C12 | H122 | 109.1° | 109.4° |
| C13 | C12 | H121 | 109.1° | 109.5° |
| C12 | C11 | C10 | 112.8° | 109.4° |
| C12 | C11 | H112 | 108.6° | 109.5° |
| C12 | C11 | H111 | 108.6° | 109.4° |
| C11 | C12 | H122 | 109.1° | 109.5° |
| C11 | C12 | H121 | 109.1° | 109.5° |
| C11 | C10 | C09 | 111.3° | 109.5° |
| C11 | C10 | H101 | 109.0° | 109.5° |
| C11 | C10 | H102 | 109.0° | 109.5° |
| C10 | C11 | H112 | 108.6° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.5° |
| C10 | C09 | C08 | 114.5° | 109.5° |
| C09 | C10 | H101 | 109.0° | 109.5° |
| C09 | C10 | H102 | 109.0° | 109.5° |
| C10 | C09 | H091 | 108.2° | 109.5° |
| C10 | C09 | H092 | 108.2° | 109.5° |
| C09 | C08 | C07 | 109.4° | 109.5° |
| C09 | C08 | H081 | 109.5° | 109.5° |
| C09 | C08 | H082 | 109.5° | 109.5° |
| C08 | C09 | H091 | 108.2° | 109.5° |
| C08 | C09 | H092 | 108.2° | 109.5° |
| C08 | C07 | C06 | 112.2° | 109.5° |
| C08 | C07 | H072 | 108.8° | 109.5° |
| C08 | C07 | H071 | 108.8° | 109.5° |
| C07 | C08 | H081 | 109.5° | 109.5° |
| C07 | C08 | H082 | 109.5° | 109.4° |
| C07 | C06 | C05 | 111.1° | 109.4° |
| C07 | C06 | H061 | 109.1° | 109.5° |
| C07 | C06 | H062 | 109.1° | 109.4° |
| C06 | C07 | H072 | 108.8° | 109.5° |
| C06 | C07 | H071 | 108.8° | 109.5° |
| C06 | C05 | C04 | 111.2° | 109.4° |
| C06 | C05 | H052 | 109.0° | 109.5° |
| C06 | C05 | H051 | 109.1° | 109.5° |
| C05 | C06 | H061 | 109.1° | 109.5° |
| C05 | C06 | H062 | 109.1° | 109.5° |
| C05 | C04 | C03 | 112.3° | 109.5° |
| C05 | C04 | H042 | 108.7° | 109.5° |
| C05 | C04 | H041 | 108.8° | 109.5° |
| C04 | C05 | H052 | 109.1° | 109.4° |
| C04 | C05 | H051 | 109.0° | 109.5° |
| C04 | C03 | C02 | 111.6° | 109.5° |
| C04 | C03 | H032 | 108.9° | 109.5° |
| C04 | C03 | H031 | 108.9° | 109.4° |
| C03 | C04 | H042 | 108.8° | 109.5° |
| C03 | C04 | H041 | 108.8° | 109.5° |
| C03 | C02 | C01 | 113.5° | 109.5° |
| C03 | C02 | H022 | 108.5° | 109.5° |
| C03 | C02 | H021 | 108.5° | 109.5° |
| C02 | C03 | H032 | 108.9° | 109.5° |
| C02 | C03 | H031 | 108.9° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.5° | 109.5° |
| C01 | C02 | H021 | 108.4° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.4° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H091 | C09 | H092 | 109.4° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C17 | O18 | C15 | 178.2° | 180.0° |
| O19 | C17 | C15 | BR | 162.4° | 75.0° |
| O19 | C17 | C15 | C14 | 75.5° | 45.0° |
| O19 | C17 | C15 | H151 | 45.4° | 165.0° |
| O19 | C17 | O18 | H1 | 0.0° | 0.0° |
| O18 | C17 | C15 | BR | 19.4° | 105.0° |
| O18 | C17 | C15 | C14 | 102.7° | 135.0° |
| O18 | C17 | C15 | H151 | 136.5° | 15.0° |
| C17 | C15 | BR | C14 | 119.0° | 120.0° |
| C17 | C15 | BR | H151 | 119.7° | 120.0° |
| C17 | C15 | C14 | H151 | 120.8° | 120.0° |
| C17 | C15 | C14 | C13 | 150.5° | 175.0° |
| C17 | C15 | C14 | H142 | 88.5° | 65.0° |
| C17 | C15 | C14 | H141 | 29.5° | 55.0° |
| C15 | C17 | O18 | H1 | 178.1° | 180.0° |
| BR | C15 | C14 | H151 | 118.8° | 120.0° |
| BR | C15 | C14 | C13 | 30.1° | 65.0° |
| BR | C15 | C14 | H142 | 151.1° | 55.0° |
| BR | C15 | C14 | H141 | 90.9° | 175.0° |
| C15 | C14 | C13 | H142 | 121.0° | 120.0° |
| C15 | C14 | C13 | H141 | 121.0° | 120.0° |
| C15 | C14 | C13 | C12 | 155.9° | 180.0° |
| C15 | C14 | C13 | H132 | 84.2° | 60.0° |
| C15 | C14 | C13 | H131 | 36.1° | 60.0° |
| C15 | C14 | H142 | H141 | 116.9° | 119.9° |
| C14 | C13 | C12 | H132 | 119.8° | 120.0° |
| C14 | C13 | C12 | H131 | 119.8° | 120.0° |
| C14 | C13 | C12 | C11 | 85.1° | 180.0° |
| C14 | C13 | H132 | H131 | 120.5° | 120.0° |
| C13 | C14 | C15 | H151 | 88.7° | 55.0° |
| C14 | C13 | C12 | H122 | 154.7° | 60.0° |
| C14 | C13 | C12 | H121 | 35.1° | 60.0° |
| C13 | C14 | H142 | H141 | 116.8° | 120.0° |
| C13 | C12 | C11 | H122 | 120.2° | 120.0° |
| C13 | C12 | C11 | H121 | 120.2° | 120.0° |
| C13 | C12 | C11 | C10 | 145.8° | 180.0° |
| C12 | C13 | H132 | H131 | 120.6° | 119.9° |
| C13 | C12 | C11 | H112 | 25.3° | 60.0° |
| C13 | C12 | C11 | H111 | 93.6° | 60.0° |
| C13 | C12 | H122 | H121 | 119.3° | 120.0° |
| C12 | C13 | C14 | H142 | 34.9° | 60.0° |
| C12 | C13 | C14 | H141 | 83.1° | 60.0° |
| C12 | C11 | C10 | H112 | 120.5° | 120.0° |
| C12 | C11 | C10 | H111 | 120.5° | 119.9° |
| C12 | C11 | C10 | C09 | 95.6° | 180.0° |
| C12 | C11 | C10 | H101 | 24.7° | 60.0° |
| C12 | C11 | C10 | H102 | 144.1° | 60.0° |
| C11 | C12 | C13 | H132 | 34.7° | 60.0° |
| C11 | C12 | C13 | H131 | 155.1° | 60.0° |
| C12 | C11 | H112 | H111 | 118.5° | 120.0° |
| C11 | C12 | H122 | H121 | 119.4° | 120.0° |
| C11 | C10 | C09 | H101 | 120.3° | 120.0° |
| C11 | C10 | C09 | H102 | 120.3° | 120.0° |
| C11 | C10 | C09 | C08 | 119.6° | 180.0° |
| C11 | C10 | H101 | H102 | 119.1° | 120.0° |
| C11 | C10 | C09 | H091 | 1.2° | 60.0° |
| C11 | C10 | C09 | H092 | 119.6° | 60.0° |
| C10 | C11 | H112 | H111 | 118.5° | 120.0° |
| C10 | C11 | C12 | H122 | 93.9° | 60.0° |
| C10 | C11 | C12 | H121 | 25.6° | 60.0° |
| C10 | C09 | C08 | H091 | 120.8° | 120.0° |
| C10 | C09 | C08 | H092 | 120.8° | 120.0° |
| C10 | C09 | C08 | C07 | 87.2° | 180.0° |
| C09 | C10 | H101 | H102 | 119.2° | 120.0° |
| C10 | C09 | C08 | H081 | 152.8° | 60.0° |
| C10 | C09 | C08 | H082 | 32.8° | 60.0° |
| C10 | C09 | H091 | H092 | 117.7° | 120.0° |
| C09 | C10 | C11 | H112 | 143.9° | 60.0° |
| C09 | C10 | C11 | H111 | 24.9° | 60.1° |
| C09 | C08 | C07 | H081 | 120.0° | 120.0° |
| C09 | C08 | C07 | H082 | 120.0° | 120.0° |
| C09 | C08 | C07 | C06 | 150.2° | 180.0° |
| C08 | C09 | C10 | H101 | 120.1° | 60.0° |
| C08 | C09 | C10 | H102 | 0.7° | 60.0° |
| C09 | C08 | C07 | H072 | 89.4° | 60.0° |
| C09 | C08 | C07 | H071 | 29.8° | 60.0° |
| C09 | C08 | H081 | H082 | 120.0° | 120.0° |
| C08 | C09 | H091 | H092 | 117.7° | 120.0° |
| C08 | C07 | C06 | H072 | 120.4° | 120.0° |
| C08 | C07 | C06 | H071 | 120.4° | 120.0° |
| C08 | C07 | C06 | C05 | 75.5° | 180.0° |
| C08 | C07 | C06 | H061 | 164.3° | 60.0° |
| C08 | C07 | C06 | H062 | 44.8° | 60.1° |
| C08 | C07 | H072 | H071 | 118.7° | 120.0° |
| C07 | C08 | H081 | H082 | 120.0° | 119.9° |
| C07 | C08 | C09 | H091 | 33.5° | 60.0° |
| C07 | C08 | C09 | H092 | 152.0° | 60.0° |
| C07 | C06 | C05 | H061 | 120.3° | 120.0° |
| C07 | C06 | C05 | H062 | 120.3° | 119.9° |
| C07 | C06 | C05 | C04 | 170.8° | 180.0° |
| C07 | C06 | C05 | H052 | 50.5° | 60.0° |
| C07 | C06 | C05 | H051 | 69.0° | 60.0° |
| C07 | C06 | H061 | H062 | 119.3° | 120.0° |
| C06 | C07 | H072 | H071 | 118.8° | 120.0° |
| C06 | C07 | C08 | H081 | 30.1° | 60.0° |
| C06 | C07 | C08 | H082 | 89.8° | 60.0° |
| C06 | C05 | C04 | H052 | 120.3° | 120.0° |
| C06 | C05 | C04 | H051 | 120.3° | 120.0° |
| C06 | C05 | C04 | C03 | 104.9° | 180.0° |
| C06 | C05 | C04 | H042 | 15.5° | 60.0° |
| C06 | C05 | C04 | H041 | 134.6° | 60.0° |
| C06 | C05 | H052 | H051 | 119.2° | 120.1° |
| C05 | C06 | H061 | H062 | 119.2° | 120.0° |
| C05 | C06 | C07 | H072 | 44.9° | 60.0° |
| C05 | C06 | C07 | H071 | 164.1° | 60.0° |
| C05 | C04 | C03 | H042 | 120.4° | 120.0° |
| C05 | C04 | C03 | H041 | 120.4° | 120.0° |
| C05 | C04 | C03 | C02 | 113.5° | 180.0° |
| C05 | C04 | C03 | H032 | 6.8° | 60.0° |
| C05 | C04 | C03 | H031 | 126.1° | 60.0° |
| C05 | C04 | H042 | H041 | 118.7° | 120.0° |
| C04 | C05 | H052 | H051 | 119.2° | 119.9° |
| C04 | C05 | C06 | H061 | 69.0° | 60.0° |
| C04 | C05 | C06 | H062 | 50.5° | 60.1° |
| C04 | C03 | C02 | H032 | 120.3° | 120.0° |
| C04 | C03 | C02 | H031 | 120.3° | 120.0° |
| C04 | C03 | C02 | C01 | 139.8° | 180.0° |
| C04 | C03 | C02 | H022 | 19.2° | 60.0° |
| C04 | C03 | C02 | H021 | 99.6° | 60.0° |
| C04 | C03 | H032 | H031 | 119.0° | 120.0° |
| C03 | C04 | H042 | H041 | 118.7° | 120.0° |
| C03 | C04 | C05 | H052 | 134.8° | 60.0° |
| C03 | C04 | C05 | H051 | 15.3° | 60.0° |
| C03 | C02 | C01 | H022 | 120.6° | 120.0° |
| C03 | C02 | C01 | H021 | 120.6° | 120.0° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 59.9° |
| C03 | C02 | H022 | H021 | 118.2° | 120.0° |
| C02 | C03 | H032 | H031 | 119.0° | 120.1° |
| C02 | C03 | C04 | H042 | 126.1° | 60.0° |
| C02 | C03 | C04 | H041 | 6.9° | 60.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 118.1° | 119.9° |
| C01 | C02 | C03 | H032 | 99.8° | 60.0° |
| C01 | C02 | C03 | H031 | 19.5° | 60.0° |
| H101 | C10 | C09 | H091 | 119.1° | 60.0° |
| H101 | C10 | C09 | H092 | 0.6° | NaN° |
| H101 | C10 | C11 | H112 | 95.8° | 180.0° |
| H101 | C10 | C11 | H111 | 145.2° | 59.9° |
| H102 | C10 | C09 | H091 | 121.4° | 180.0° |
| H102 | C10 | C09 | H092 | 120.1° | 60.0° |
| H102 | C10 | C11 | H112 | 23.6° | 60.0° |
| H102 | C10 | C11 | H111 | 95.4° | 180.0° |
| H132 | C13 | C12 | H122 | 85.5° | 60.0° |
| H132 | C13 | C12 | H121 | 155.0° | 180.0° |
| H132 | C13 | C14 | H142 | 154.8° | 180.0° |
| H132 | C13 | C14 | H141 | 36.8° | 60.0° |
| H131 | C13 | C12 | H122 | 34.9° | 180.0° |
| H131 | C13 | C12 | H121 | 84.7° | 60.0° |
| H131 | C13 | C14 | H142 | 84.9° | 60.0° |
| H131 | C13 | C14 | H141 | 157.1° | NaN° |
| H151 | C15 | C14 | H142 | 32.3° | 175.0° |
| H151 | C15 | C14 | H141 | 150.3° | 65.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 59.4° | 60.0° |
| H011 | C01 | C02 | H021 | 59.4° | 60.0° |
| H013 | C01 | C02 | H022 | 179.4° | 60.0° |
| H013 | C01 | C02 | H021 | 60.6° | 180.0° |
| H012 | C01 | C02 | H022 | 60.6° | 180.0° |
| H012 | C01 | C02 | H021 | 179.4° | 60.1° |
| H022 | C02 | C03 | H032 | 139.6° | NaN° |
| H022 | C02 | C03 | H031 | 101.1° | 60.0° |
| H021 | C02 | C03 | H032 | 20.7° | 60.0° |
| H021 | C02 | C03 | H031 | 140.0° | 180.0° |
| H032 | C03 | C04 | H042 | 113.6° | 180.0° |
| H032 | C03 | C04 | H041 | 127.2° | 60.0° |
| H031 | C03 | C04 | H042 | 5.8° | 60.0° |
| H031 | C03 | C04 | H041 | 113.4° | 180.0° |
| H042 | C04 | C05 | H052 | 104.8° | 180.0° |
| H042 | C04 | C05 | H051 | 135.8° | 60.0° |
| H041 | C04 | C05 | H052 | 14.4° | 60.0° |
| H041 | C04 | C05 | H051 | 105.1° | NaN° |
| H052 | C05 | C06 | H061 | 170.8° | 180.0° |
| H052 | C05 | C06 | H062 | 69.8° | 59.9° |
| H051 | C05 | C06 | H061 | 51.3° | 60.0° |
| H051 | C05 | C06 | H062 | 170.8° | 179.9° |
| H061 | C06 | C07 | H072 | 75.3° | 180.0° |
| H061 | C06 | C07 | H071 | 43.9° | 60.0° |
| H062 | C06 | C07 | H072 | 165.2° | 60.0° |
| H062 | C06 | C07 | H071 | 75.6° | 179.9° |
| H072 | C07 | C08 | H081 | 150.6° | 180.0° |
| H072 | C07 | C08 | H082 | 30.6° | 60.1° |
| H071 | C07 | C08 | H081 | 90.3° | 60.0° |
| H071 | C07 | C08 | H082 | 149.8° | 180.0° |
| H081 | C08 | C09 | H091 | 86.5° | 60.0° |
| H081 | C08 | C09 | H092 | 32.0° | 180.0° |
| H082 | C08 | C09 | H091 | 153.5° | 180.0° |
| H082 | C08 | C09 | H092 | 88.0° | 60.0° |
| H112 | C11 | C12 | H122 | 145.6° | 60.0° |
| H112 | C11 | C12 | H121 | 94.9° | 180.0° |
| H111 | C11 | C12 | H122 | 26.6° | 180.0° |
| H111 | C11 | C12 | H121 | 146.1° | 60.0° |
