JJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.54Å | 1.58Å | |
| C15 | C14 | sing | 1.54Å | 1.46Å | |
| C16 | C12 | sing | 1.54Å | 1.57Å | |
| C11 | C10 | sing | 1.53Å | 1.62Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C14 | C13 | sing | 1.55Å | 1.49Å | |
| C10 | C08 | sing | 1.51Å | 1.58Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| S06 | C05 | sing | 1.71Å | 1.71Å | Aromatic |
| S06 | C02 | sing | 1.76Å | 1.59Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.42Å | |
| C08 | O09 | doub | 1.21Å | 1.14Å | |
| N07 | C05 | sing | 1.39Å | 1.36Å | |
| C05 | N04 | doub | 1.30Å | 1.27Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.42Å | |
| C02 | C03 | doub | 1.33Å | 1.32Å | Aromatic |
| N04 | C03 | sing | 1.32Å | 1.37Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | 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 | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 104.5° | 106.5° |
| C15 | C16 | C12 | 104.2° | 106.6° |
| C16 | C15 | H152 | 110.7° | 110.0° |
| C16 | C15 | H151 | 110.7° | 110.1° |
| C15 | C16 | H162 | 110.8° | 110.0° |
| C15 | C16 | H161 | 110.8° | 110.0° |
| C15 | C14 | C13 | 104.8° | 104.2° |
| C14 | C15 | H152 | 110.7° | 110.0° |
| C14 | C15 | H151 | 110.7° | 110.0° |
| C15 | C14 | H142 | 110.7° | 110.5° |
| C15 | C14 | H141 | 110.6° | 110.5° |
| C16 | C12 | C11 | 116.7° | 110.5° |
| C16 | C12 | C13 | 93.7° | 104.3° |
| C16 | C12 | H121 | 110.5° | 110.6° |
| C12 | C16 | H162 | 110.8° | 110.1° |
| C12 | C16 | H161 | 110.8° | 110.1° |
| C10 | C11 | C12 | 116.2° | 109.5° |
| C11 | C10 | C08 | 116.5° | 109.5° |
| C11 | C10 | H102 | 107.7° | 109.5° |
| C11 | C10 | H101 | 107.7° | 109.5° |
| C10 | C11 | H111 | 107.8° | 109.5° |
| C10 | C11 | H112 | 107.8° | 109.4° |
| C11 | C12 | C13 | 113.2° | 110.5° |
| C12 | C11 | H111 | 107.8° | 109.5° |
| C12 | C11 | H112 | 107.8° | 109.5° |
| C11 | C12 | H121 | 110.7° | 110.4° |
| C14 | C13 | C12 | 104.6° | 102.9° |
| C14 | C13 | H131 | 110.7° | 110.8° |
| C14 | C13 | H132 | 110.7° | 110.7° |
| C13 | C14 | H142 | 110.6° | 110.4° |
| C13 | C14 | H141 | 110.7° | 110.5° |
| C10 | C08 | N07 | 122.9° | 120.0° |
| C10 | C08 | O09 | 121.1° | 120.0° |
| C08 | C10 | H102 | 107.7° | 109.5° |
| C08 | C10 | H101 | 107.7° | 109.5° |
| C12 | C13 | H131 | 110.7° | 110.8° |
| C12 | C13 | H132 | 110.7° | 110.7° |
| C13 | C12 | H121 | 111.2° | 110.5° |
| C05 | S06 | C02 | 91.6° | 90.3° |
| S06 | C05 | N07 | 124.1° | 125.0° |
| S06 | C05 | N04 | 112.0° | 110.1° |
| S06 | C02 | C01 | 125.6° | 126.0° |
| S06 | C02 | C03 | 111.4° | 108.0° |
| N07 | C08 | O09 | 116.0° | 120.0° |
| C08 | N07 | C05 | 123.6° | 120.0° |
| C08 | N07 | H071 | 118.2° | 120.0° |
| N07 | C05 | N04 | 123.8° | 124.9° |
| C05 | N07 | H071 | 118.2° | 120.0° |
| C05 | N04 | C03 | 110.3° | 116.9° |
| C01 | C02 | C03 | 123.0° | 126.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C03 | N04 | 114.8° | 114.6° |
| C02 | C03 | H031 | 122.6° | 122.7° |
| N04 | C03 | H031 | 122.6° | 122.7° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 110.7° |
| H152 | C15 | H151 | 109.4° | 110.1° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 110.5° |
| H162 | C16 | H161 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H152 | 119.2° | 119.2° |
| C16 | C15 | C14 | H151 | 119.2° | 119.3° |
| C15 | C16 | C12 | H162 | 119.1° | 119.3° |
| C15 | C16 | C12 | H161 | 119.1° | 119.2° |
| C15 | C16 | C12 | C11 | 76.0° | 142.2° |
| C16 | C15 | C14 | C13 | 13.5° | 23.5° |
| C15 | C16 | C12 | C13 | 42.2° | 23.5° |
| C16 | C15 | H152 | H151 | 122.3° | 121.5° |
| C15 | C16 | C12 | H121 | 156.4° | 95.3° |
| C16 | C15 | C14 | H142 | 105.8° | 95.1° |
| C16 | C15 | C14 | H141 | 132.7° | 142.3° |
| C15 | C16 | H162 | H161 | 122.5° | 121.3° |
| C14 | C15 | C16 | C12 | 19.5° | 0.0° |
| C15 | C14 | C13 | H142 | 119.3° | 118.7° |
| C15 | C14 | C13 | H141 | 119.2° | 118.7° |
| C15 | C14 | C13 | C12 | 43.6° | 37.9° |
| C15 | C14 | C13 | H131 | 162.8° | 156.3° |
| C15 | C14 | C13 | H132 | 75.6° | 80.5° |
| C14 | C15 | H152 | H151 | 122.3° | 121.4° |
| C15 | C14 | H142 | H141 | 122.2° | 122.6° |
| C14 | C15 | C16 | H162 | 99.7° | 119.3° |
| C14 | C15 | C16 | H161 | 138.6° | 119.4° |
| C16 | C12 | C11 | C10 | 147.1° | 70.2° |
| C16 | C12 | C11 | C13 | 107.0° | 114.8° |
| C16 | C12 | C11 | H121 | 127.5° | 122.6° |
| C16 | C12 | C13 | C14 | 52.3° | 37.8° |
| C16 | C12 | C13 | H121 | 113.7° | 118.8° |
| C16 | C12 | C13 | H131 | 171.5° | 156.3° |
| C16 | C12 | C13 | H132 | 66.9° | 80.5° |
| C12 | C16 | C15 | H152 | 99.7° | 119.3° |
| C12 | C16 | C15 | H151 | 138.7° | 119.2° |
| C16 | C12 | C11 | H111 | 91.9° | 169.8° |
| C16 | C12 | C11 | H112 | 26.1° | 49.8° |
| C12 | C16 | H162 | H161 | 122.5° | 121.5° |
| C10 | C11 | C12 | H111 | 121.0° | 120.0° |
| C10 | C11 | C12 | H112 | 121.0° | 119.9° |
| C11 | C10 | C08 | H102 | 121.0° | 120.0° |
| C11 | C10 | C08 | H101 | 121.0° | 120.0° |
| C10 | C11 | C12 | C13 | 105.9° | 175.0° |
| C11 | C10 | C08 | N07 | 150.0° | 180.0° |
| C11 | C10 | C08 | O09 | 33.5° | 0.0° |
| C11 | C10 | H102 | H101 | 116.8° | 120.0° |
| C10 | C11 | H111 | H112 | 116.9° | 120.0° |
| C10 | C11 | C12 | H121 | 19.6° | 52.4° |
| C11 | C12 | C13 | C14 | 68.8° | 156.5° |
| C12 | C11 | C10 | C08 | 123.3° | 180.0° |
| C11 | C12 | C13 | H121 | 125.2° | 122.5° |
| C12 | C11 | C10 | H102 | 2.2° | 60.0° |
| C12 | C11 | C10 | H101 | 115.7° | 60.0° |
| C11 | C12 | C13 | H131 | 50.4° | 85.0° |
| C11 | C12 | C13 | H132 | 172.0° | 38.2° |
| C12 | C11 | H111 | H112 | 117.0° | 120.0° |
| C11 | C12 | C16 | H162 | 164.8° | 98.6° |
| C11 | C12 | C16 | H161 | 43.1° | 22.9° |
| C14 | C13 | C12 | H131 | 119.2° | 118.4° |
| C14 | C13 | C12 | H132 | 119.2° | 118.4° |
| C14 | C13 | H131 | H132 | 122.3° | 123.2° |
| C13 | C14 | C15 | H152 | 132.7° | 142.8° |
| C13 | C14 | C15 | H151 | 105.7° | 95.8° |
| C14 | C13 | C12 | H121 | 166.0° | 81.0° |
| C13 | C14 | H142 | H141 | 122.2° | 122.7° |
| C10 | C08 | N07 | O09 | 176.6° | 180.0° |
| C10 | C08 | N07 | C05 | 178.2° | 180.0° |
| C08 | C10 | H102 | H101 | 116.8° | 120.0° |
| C10 | C08 | N07 | H071 | 1.8° | 0.0° |
| C08 | C10 | C11 | H111 | 2.3° | 60.0° |
| C08 | C10 | C11 | H112 | 115.8° | 60.0° |
| C12 | C13 | H131 | H132 | 122.3° | 123.2° |
| C13 | C12 | C11 | H111 | 15.1° | 55.0° |
| C13 | C12 | C11 | H112 | 133.1° | 65.1° |
| C12 | C13 | C14 | H142 | 75.7° | 80.8° |
| C12 | C13 | C14 | H141 | 162.9° | 156.6° |
| C13 | C12 | C16 | H162 | 76.9° | 142.7° |
| C13 | C12 | C16 | H161 | 161.4° | 95.8° |
| S06 | C05 | N07 | C08 | 158.8° | 179.7° |
| S06 | C05 | N07 | N04 | 176.5° | 179.7° |
| C05 | S06 | C02 | C01 | 180.0° | 179.9° |
| C05 | S06 | C02 | C03 | 1.1° | 0.3° |
| S06 | C05 | N04 | C03 | 0.6° | 0.3° |
| S06 | C05 | N07 | H071 | 21.3° | 0.3° |
| C02 | S06 | C05 | N07 | 176.6° | 179.9° |
| C02 | S06 | C05 | N04 | 0.3° | 0.3° |
| S06 | C02 | C01 | C03 | 178.7° | 179.7° |
| S06 | C02 | C03 | N04 | 1.7° | 0.2° |
| S06 | C02 | C01 | H011 | 0.0° | 90.3° |
| S06 | C02 | C01 | H012 | 120.0° | 29.7° |
| S06 | C02 | C01 | H013 | 120.0° | 149.7° |
| S06 | C02 | C03 | H031 | 178.3° | 179.8° |
| C08 | N07 | C05 | H071 | 180.0° | 180.0° |
| C08 | N07 | C05 | N04 | 17.8° | 0.0° |
| N07 | C08 | C10 | H102 | 89.0° | 60.1° |
| N07 | C08 | C10 | H101 | 29.0° | 60.0° |
| O09 | C08 | N07 | C05 | 1.6° | 0.0° |
| O09 | C08 | C10 | H102 | 87.5° | 120.0° |
| O09 | C08 | C10 | H101 | 154.5° | 120.0° |
| O09 | C08 | N07 | H071 | 178.4° | 180.0° |
| N07 | C05 | N04 | C03 | 177.5° | 180.0° |
| C05 | N04 | C03 | C02 | 1.5° | 0.0° |
| C05 | N04 | C03 | H031 | 178.5° | 180.0° |
| N04 | C05 | N07 | H071 | 162.2° | 180.0° |
| C01 | C02 | C03 | N04 | 179.4° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.6° | 0.0° |
| C02 | C03 | N04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 178.7° | 90.0° |
| C03 | C02 | C01 | H012 | 61.3° | 150.0° |
| C03 | C02 | C01 | H013 | 58.7° | 30.0° |
| H102 | C10 | C11 | H111 | 118.7° | 180.0° |
| H102 | C10 | C11 | H112 | 123.2° | 60.0° |
| H101 | C10 | C11 | H111 | 123.3° | 60.0° |
| H101 | C10 | C11 | H112 | 5.2° | 180.0° |
| H131 | C13 | C12 | H121 | 74.8° | 37.5° |
| H131 | C13 | C14 | H142 | 43.6° | 37.6° |
| H131 | C13 | C14 | H141 | 77.9° | 85.0° |
| H132 | C13 | C12 | H121 | 46.7° | 160.7° |
| H132 | C13 | C14 | H142 | 165.1° | 160.8° |
| H132 | C13 | C14 | H141 | 43.6° | 38.2° |
| H152 | C15 | C14 | H142 | 13.4° | 24.2° |
| H152 | C15 | C14 | H141 | 108.1° | 98.5° |
| H152 | C15 | C16 | H162 | 141.1° | 0.1° |
| H152 | C15 | C16 | H161 | 19.4° | 121.4° |
| H151 | C15 | C14 | H142 | 135.0° | 145.6° |
| H151 | C15 | C14 | H141 | 13.5° | 23.0° |
| H151 | C15 | C16 | H162 | 19.6° | 121.4° |
| H151 | C15 | C16 | H161 | 102.2° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 140.6° | 67.5° |
| H112 | C11 | C12 | H121 | 101.3° | 172.4° |
| H121 | C12 | C16 | H162 | 37.3° | 24.0° |
| H121 | C12 | C16 | H161 | 84.4° | 145.5° |
