JQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.55Å | 1.50Å | |
| C07 | C13 | sing | 1.53Å | 1.54Å | |
| C07 | N06 | sing | 1.48Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| O16 | S14 | doub | 1.42Å | 1.39Å | |
| C09 | C10 | sing | 1.53Å | 1.48Å | |
| O15 | S14 | doub | 1.42Å | 1.39Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| N06 | S14 | sing | 1.66Å | 1.62Å | |
| N06 | C05 | sing | 1.48Å | 1.44Å | |
| S14 | C17 | sing | 1.81Å | 1.68Å | |
| C10 | C05 | sing | 1.54Å | 1.61Å | |
| C10 | O11 | sing | 1.43Å | 1.40Å | |
| C05 | C03 | sing | 1.53Å | 1.56Å | |
| O04 | C03 | sing | 1.43Å | 1.42Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | 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 | H031 | sing | 1.09Å | 1.10Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 112.8° | 109.7° |
| C08 | C07 | C13 | 105.1° | 108.7° |
| C08 | C07 | N06 | 113.9° | 108.0° |
| C08 | C07 | H071 | 111.2° | 110.9° |
| C07 | C08 | H082 | 108.6° | 109.5° |
| C07 | C08 | H081 | 108.6° | 109.5° |
| C08 | C09 | C10 | 107.6° | 109.2° |
| C09 | C08 | H082 | 108.6° | 109.0° |
| C09 | C08 | H081 | 108.6° | 109.6° |
| C08 | C09 | H091 | 110.0° | 109.4° |
| C08 | C09 | H092 | 109.9° | 109.4° |
| C13 | C07 | N06 | 102.6° | 108.0° |
| C07 | C13 | C12 | 110.1° | 109.6° |
| C07 | C13 | H131 | 109.3° | 109.5° |
| C07 | C13 | H132 | 109.3° | 109.5° |
| C13 | C07 | H071 | 111.2° | 110.6° |
| C07 | N06 | S14 | 115.0° | 122.1° |
| C07 | N06 | C05 | 109.6° | 115.8° |
| N06 | C07 | H071 | 112.3° | 110.6° |
| C13 | C12 | C10 | 107.3° | 110.0° |
| C12 | C13 | H131 | 109.3° | 109.4° |
| C12 | C13 | H132 | 109.3° | 109.4° |
| C13 | C12 | H122 | 110.0° | 109.4° |
| C13 | C12 | H121 | 110.0° | 109.4° |
| O16 | S14 | O15 | 112.8° | 121.0° |
| O16 | S14 | N06 | 111.3° | 104.3° |
| O16 | S14 | C17 | 106.0° | 110.5° |
| C09 | C10 | C12 | 104.5° | 109.8° |
| C09 | C10 | C05 | 107.1° | 109.0° |
| C09 | C10 | O11 | 115.0° | 109.6° |
| C10 | C09 | H091 | 109.9° | 109.2° |
| C10 | C09 | H092 | 109.9° | 110.3° |
| O15 | S14 | N06 | 104.6° | 104.3° |
| O15 | S14 | C17 | 111.1° | 110.6° |
| C12 | C10 | C05 | 109.1° | 109.0° |
| C12 | C10 | O11 | 109.9° | 109.6° |
| C10 | C12 | H122 | 110.0° | 109.4° |
| C10 | C12 | H121 | 110.0° | 109.4° |
| S14 | N06 | C05 | 119.7° | 122.1° |
| N06 | S14 | C17 | 111.0° | 104.4° |
| N06 | C05 | C10 | 113.7° | 106.7° |
| N06 | C05 | C03 | 105.6° | 110.0° |
| N06 | C05 | H051 | 108.0° | 110.1° |
| S14 | C17 | H171 | 109.5° | 109.5° |
| S14 | C17 | H173 | 109.5° | 109.5° |
| S14 | C17 | H172 | 109.5° | 109.5° |
| C05 | C10 | O11 | 110.9° | 109.7° |
| C10 | C05 | C03 | 116.4° | 110.0° |
| C10 | C05 | H051 | 106.1° | 110.0° |
| C10 | O11 | H111 | 109.5° | 114.1° |
| C05 | C03 | O04 | 111.5° | 109.5° |
| C05 | C03 | C02 | 108.7° | 109.5° |
| C05 | C03 | H031 | 107.9° | 109.5° |
| C03 | C05 | H051 | 106.6° | 110.0° |
| O04 | C03 | C02 | 110.5° | 109.5° |
| O04 | C03 | H031 | 109.7° | 109.5° |
| C03 | O04 | H041 | 109.5° | 114.0° |
| C03 | C02 | C01 | 107.2° | 109.5° |
| C03 | C02 | H022 | 110.0° | 109.4° |
| C03 | C02 | H021 | 110.0° | 109.4° |
| C02 | C03 | H031 | 108.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H022 | 110.0° | 109.5° |
| C01 | C02 | H021 | 110.0° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H082 | 120.5° | 119.9° |
| C07 | C08 | C09 | H081 | 120.5° | 120.3° |
| C08 | C07 | C13 | N06 | 119.3° | 116.9° |
| C08 | C07 | C13 | H071 | 120.4° | 122.0° |
| C08 | C07 | N06 | H071 | 127.5° | 121.5° |
| C08 | C07 | C13 | C12 | 38.4° | 60.4° |
| C07 | C08 | C09 | C10 | 18.6° | 1.2° |
| C08 | C07 | N06 | S14 | 165.1° | 121.3° |
| C08 | C07 | N06 | C05 | 56.8° | 58.7° |
| C08 | C07 | C13 | H131 | 81.7° | 59.6° |
| C08 | C07 | C13 | H132 | 158.4° | 179.5° |
| C07 | C08 | H082 | H081 | 118.4° | 120.0° |
| C07 | C08 | C09 | H091 | 101.1° | 120.7° |
| C07 | C08 | C09 | H092 | 138.3° | 119.5° |
| C09 | C08 | C07 | C13 | 66.8° | 60.8° |
| C09 | C08 | C07 | N06 | 44.7° | 56.1° |
| C08 | C09 | C10 | H091 | 119.7° | 119.6° |
| C08 | C09 | C10 | H092 | 119.7° | 120.2° |
| C08 | C09 | C10 | C12 | 51.2° | 58.8° |
| C08 | C09 | C10 | C05 | 64.5° | 60.6° |
| C08 | C09 | C10 | O11 | 171.8° | 179.2° |
| C09 | C08 | C07 | H071 | 172.8° | 177.4° |
| C09 | C08 | H082 | H081 | 118.5° | 119.9° |
| C08 | C09 | H091 | H092 | 120.8° | 119.8° |
| C13 | C07 | N06 | H071 | 119.5° | 121.1° |
| C07 | C13 | C12 | H131 | 120.1° | 120.0° |
| C07 | C13 | C12 | H132 | 120.1° | 120.1° |
| C07 | C13 | C12 | C10 | 27.9° | 0.6° |
| C13 | C07 | N06 | S14 | 81.9° | 121.3° |
| C13 | C07 | N06 | C05 | 56.2° | 58.7° |
| C07 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | C07 | C08 | H082 | 172.7° | 179.6° |
| C13 | C07 | C08 | H081 | 53.7° | 59.6° |
| C07 | C13 | C12 | H122 | 91.7° | 119.5° |
| C07 | C13 | C12 | H121 | 147.5° | 120.8° |
| N06 | C07 | C13 | C12 | 81.0° | 56.5° |
| C07 | N06 | S14 | O16 | 76.8° | 19.8° |
| C07 | N06 | S14 | O15 | 45.4° | 147.7° |
| C07 | N06 | S14 | C05 | 133.7° | 180.0° |
| C07 | N06 | S14 | C17 | 165.4° | 96.3° |
| C07 | N06 | C05 | C10 | 7.4° | 0.0° |
| C07 | N06 | C05 | C03 | 136.3° | 119.3° |
| N06 | C07 | C13 | H131 | 158.9° | 176.5° |
| N06 | C07 | C13 | H132 | 39.1° | 63.6° |
| C07 | N06 | C05 | H051 | 110.0° | 119.4° |
| N06 | C07 | C08 | H082 | 75.8° | 63.5° |
| N06 | C07 | C08 | H081 | 165.2° | 176.5° |
| C13 | C12 | C10 | C09 | 79.2° | 59.5° |
| C13 | C12 | C10 | H122 | 119.7° | 120.1° |
| C13 | C12 | C10 | H121 | 119.6° | 120.2° |
| C13 | C12 | C10 | C05 | 35.1° | 59.9° |
| C13 | C12 | C10 | O11 | 156.9° | 180.0° |
| C12 | C13 | H131 | H132 | 119.7° | 119.9° |
| C12 | C13 | C07 | H071 | 158.7° | 177.5° |
| C13 | C12 | H122 | H121 | 121.0° | 119.8° |
| O16 | S14 | O15 | N06 | 121.2° | 116.8° |
| O16 | S14 | O15 | C17 | 119.0° | 131.5° |
| O16 | S14 | N06 | C17 | 117.9° | 116.0° |
| O16 | S14 | N06 | C05 | 149.6° | 160.2° |
| O16 | S14 | C17 | H171 | 180.0° | 51.6° |
| O16 | S14 | C17 | H173 | 60.0° | 68.4° |
| O16 | S14 | C17 | H172 | 60.0° | 171.6° |
| C09 | C10 | C12 | C05 | 114.3° | 119.4° |
| C09 | C10 | C12 | O11 | 124.0° | 120.5° |
| C09 | C10 | C05 | N06 | 53.8° | 60.3° |
| C09 | C10 | C05 | O11 | 126.2° | 120.1° |
| C09 | C10 | C05 | C03 | 69.3° | 59.0° |
| C09 | C10 | C05 | H051 | 172.3° | 179.7° |
| C10 | C09 | C08 | H082 | 139.1° | 121.1° |
| C10 | C09 | C08 | H081 | 101.9° | 119.0° |
| C10 | C09 | H091 | H092 | 120.9° | 120.8° |
| C09 | C10 | O11 | H111 | 180.0° | 60.3° |
| C09 | C10 | C12 | H122 | 40.5° | 179.6° |
| C09 | C10 | C12 | H121 | 161.2° | 60.7° |
| O15 | S14 | N06 | C17 | 120.0° | 116.1° |
| O15 | S14 | N06 | C05 | 88.3° | 32.3° |
| O15 | S14 | C17 | H171 | 57.0° | 171.6° |
| O15 | S14 | C17 | H173 | 63.0° | 68.4° |
| O15 | S14 | C17 | H172 | 177.0° | 51.6° |
| C12 | C10 | C05 | N06 | 58.8° | 59.6° |
| C12 | C10 | C05 | O11 | 121.2° | 120.1° |
| C12 | C10 | C05 | C03 | 178.1° | 178.9° |
| C10 | C12 | C13 | H131 | 148.0° | 119.4° |
| C10 | C12 | C13 | H132 | 92.2° | 120.7° |
| C12 | C10 | C05 | H051 | 59.7° | 59.9° |
| C12 | C10 | C09 | H091 | 170.9° | 60.8° |
| C12 | C10 | C09 | H092 | 68.5° | 179.0° |
| C12 | C10 | O11 | H111 | 62.4° | 60.3° |
| C10 | C12 | H122 | H121 | 121.0° | 119.8° |
| S14 | N06 | C05 | C10 | 143.3° | 180.0° |
| S14 | N06 | C05 | C03 | 87.8° | 60.7° |
| N06 | S14 | C17 | H171 | 59.0° | 60.0° |
| N06 | S14 | C17 | H173 | 179.0° | 180.0° |
| N06 | S14 | C17 | H172 | 61.0° | 60.0° |
| S14 | N06 | C05 | H051 | 25.9° | 60.7° |
| S14 | N06 | C07 | H071 | 37.6° | 0.3° |
| C05 | N06 | S14 | C17 | 31.7° | 83.8° |
| N06 | C05 | C10 | C03 | 123.1° | 119.3° |
| N06 | C05 | C10 | H051 | 118.5° | 119.4° |
| N06 | C05 | C10 | O11 | 180.0° | 179.6° |
| N06 | C05 | C03 | H051 | 114.7° | 121.4° |
| N06 | C05 | C03 | O04 | 57.8° | 49.3° |
| N06 | C05 | C03 | C02 | 179.8° | 169.3° |
| N06 | C05 | C03 | H031 | 62.8° | 70.7° |
| C05 | N06 | C07 | H071 | 175.7° | 179.7° |
| S14 | C17 | H171 | H173 | 120.0° | 120.0° |
| S14 | C17 | H171 | H172 | 120.0° | 120.0° |
| S14 | C17 | H173 | H172 | 120.0° | 120.0° |
| C10 | C05 | C03 | H051 | 118.1° | 121.3° |
| C10 | C05 | C03 | O04 | 69.4° | 68.0° |
| C10 | C05 | C03 | C02 | 52.6° | 52.1° |
| C10 | C05 | C03 | H031 | 170.0° | 172.0° |
| C05 | C10 | C09 | H091 | 55.2° | 179.8° |
| C05 | C10 | C09 | H092 | 175.8° | 59.6° |
| C05 | C10 | O11 | H111 | 58.3° | 180.0° |
| C05 | C10 | C12 | H122 | 154.8° | 60.2° |
| C05 | C10 | C12 | H121 | 84.5° | 179.9° |
| O11 | C10 | C05 | C03 | 56.9° | 61.1° |
| O11 | C10 | C05 | H051 | 61.4° | 60.2° |
| O11 | C10 | C09 | H091 | 68.5° | 59.7° |
| O11 | C10 | C09 | H092 | 52.1° | 60.5° |
| O11 | C10 | C12 | H122 | 83.5° | 59.9° |
| O11 | C10 | C12 | H121 | 37.2° | 59.8° |
| C05 | C03 | O04 | C02 | 121.0° | 120.0° |
| C05 | C03 | O04 | H031 | 119.5° | 120.0° |
| C05 | C03 | C02 | H031 | 117.1° | 120.0° |
| C05 | C03 | C02 | C01 | 66.7° | 173.4° |
| C05 | C03 | C02 | H022 | 173.7° | 53.3° |
| C05 | C03 | C02 | H021 | 52.9° | 66.6° |
| C05 | C03 | O04 | H041 | 180.0° | 102.7° |
| O04 | C03 | C02 | H031 | 120.3° | 120.0° |
| O04 | C03 | C02 | C01 | 170.7° | 66.6° |
| O04 | C03 | C02 | H022 | 51.0° | 173.4° |
| O04 | C03 | C02 | H021 | 69.7° | 53.4° |
| O04 | C03 | C05 | H051 | 172.5° | 170.7° |
| C03 | C02 | C01 | H022 | 119.6° | 120.0° |
| C03 | C02 | C01 | H021 | 119.6° | 120.0° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 179.9° |
| C03 | C02 | H022 | H021 | 121.0° | 119.9° |
| C02 | C03 | O04 | H041 | 59.0° | 17.3° |
| C02 | C03 | C05 | H051 | 65.5° | 69.3° |
| 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 | H022 | H021 | 121.0° | 120.1° |
| C01 | C02 | C03 | H031 | 50.4° | 53.4° |
| H131 | C13 | C07 | H071 | 38.6° | 62.4° |
| H131 | C13 | C12 | H122 | 28.3° | 120.5° |
| H131 | C13 | C12 | H121 | 92.4° | 0.7° |
| H132 | C13 | C07 | H071 | 81.2° | 57.5° |
| H132 | C13 | C12 | H122 | 148.2° | 0.6° |
| H132 | C13 | C12 | H121 | 27.5° | 119.2° |
| H171 | C17 | H173 | H172 | 120.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H013 | C01 | C02 | H022 | 60.4° | 60.0° |
| H013 | C01 | C02 | H021 | 60.3° | 180.0° |
| H011 | C01 | C02 | H022 | 179.6° | 180.0° |
| H011 | C01 | C02 | H021 | 59.6° | 60.0° |
| H012 | C01 | C02 | H022 | 59.7° | 60.1° |
| H012 | C01 | C02 | H021 | 179.6° | 60.0° |
| H022 | C02 | C03 | H031 | 69.2° | 66.7° |
| H021 | C02 | C03 | H031 | 170.0° | 173.4° |
| H031 | C03 | O04 | H041 | 60.5° | 137.3° |
| H031 | C03 | C05 | H051 | 51.9° | 50.7° |
| H071 | C07 | C08 | H082 | 52.3° | 57.8° |
| H071 | C07 | C08 | H081 | 66.6° | 62.2° |
| H082 | C08 | C09 | H091 | 19.4° | 119.4° |
| H082 | C08 | C09 | H092 | 101.2° | 0.4° |
| H081 | C08 | C09 | H091 | 138.4° | 0.5° |
| H081 | C08 | C09 | H092 | 17.8° | 120.2° |
