J3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| C02 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C05 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | S06 | sing | 1.76Å | 1.77Å | |
| O30 | C29 | sing | 1.43Å | 1.39Å | |
| N28 | N27 | doub | 1.29Å | 1.31Å | Aromatic |
| N28 | N15 | sing | 1.29Å | 1.38Å | Aromatic |
| N27 | C17 | sing | 1.34Å | 1.39Å | Aromatic |
| S06 | C07 | sing | 1.81Å | 1.76Å | |
| C07 | C29 | sing | 1.53Å | 1.51Å | |
| C07 | O08 | sing | 1.43Å | 1.40Å | |
| C14 | C29 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | sing | 1.47Å | 1.43Å | |
| C14 | C12 | sing | 1.53Å | 1.55Å | |
| N15 | C16 | sing | 1.35Å | 1.36Å | Aromatic |
| C09 | O08 | sing | 1.43Å | 1.41Å | |
| C09 | C12 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | O13 | sing | 1.43Å | 1.37Å | |
| C17 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.42Å | |
| O11 | C10 | sing | 1.43Å | 1.44Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| F21 | C20 | sing | 1.35Å | 1.33Å | |
| C18 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | C24 | doub | 1.38Å | 1.35Å | Aromatic |
| C22 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.33Å | |
| C24 | F25 | sing | 1.35Å | 1.33Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O30 | H301 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C32 | 119.9° | 119.9° |
| C01 | C02 | C03 | 121.7° | 119.9° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C32 | C02 | C03 | 118.4° | 120.1° |
| C02 | C32 | C31 | 120.4° | 120.1° |
| C02 | C32 | H321 | 119.8° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.1° |
| C02 | C03 | H031 | 119.9° | 119.9° |
| C32 | C31 | C05 | 121.3° | 119.9° |
| C32 | C31 | H311 | 119.4° | 120.1° |
| C31 | C32 | H321 | 119.8° | 120.0° |
| C03 | C04 | C05 | 121.7° | 119.9° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| C03 | C04 | H041 | 119.2° | 120.1° |
| C31 | C05 | C04 | 118.1° | 119.8° |
| C31 | C05 | S06 | 116.3° | 120.1° |
| C05 | C31 | H311 | 119.3° | 120.0° |
| C04 | C05 | S06 | 125.6° | 120.1° |
| C05 | C04 | H041 | 119.1° | 120.0° |
| C05 | S06 | C07 | 102.2° | 103.0° |
| O30 | C29 | C07 | 112.9° | 109.5° |
| O30 | C29 | C14 | 110.2° | 109.5° |
| O30 | C29 | H291 | 109.8° | 109.6° |
| C29 | O30 | H301 | 109.5° | 113.9° |
| N27 | N28 | N15 | 108.1° | 110.5° |
| N28 | N27 | C17 | 109.6° | 108.7° |
| N28 | N15 | C14 | 121.9° | 125.8° |
| N28 | N15 | C16 | 108.1° | 108.5° |
| N27 | C17 | C16 | 106.9° | 106.2° |
| N27 | C17 | C18 | 121.9° | 126.9° |
| S06 | C07 | C29 | 113.4° | 109.5° |
| S06 | C07 | O08 | 111.7° | 109.5° |
| S06 | C07 | H071 | 102.8° | 109.6° |
| C29 | C07 | O08 | 116.1° | 109.4° |
| C07 | C29 | C14 | 107.6° | 109.1° |
| C29 | C07 | H071 | 105.1° | 109.4° |
| C07 | C29 | H291 | 108.2° | 109.5° |
| C07 | O08 | C09 | 113.8° | 114.2° |
| O08 | C07 | H071 | 106.3° | 109.5° |
| C29 | C14 | N15 | 113.8° | 109.6° |
| C29 | C14 | C12 | 111.3° | 109.1° |
| C29 | C14 | H141 | 106.3° | 109.5° |
| C14 | C29 | H291 | 108.0° | 109.5° |
| N15 | C14 | C12 | 111.3° | 109.5° |
| C14 | N15 | C16 | 130.0° | 125.7° |
| N15 | C14 | H141 | 107.5° | 109.5° |
| C14 | C12 | C09 | 109.8° | 109.2° |
| C14 | C12 | O13 | 111.0° | 109.5° |
| C14 | C12 | H121 | 107.8° | 109.6° |
| C12 | C14 | H141 | 106.1° | 109.6° |
| N15 | C16 | C17 | 107.3° | 106.0° |
| N15 | C16 | H161 | 126.3° | 127.0° |
| O08 | C09 | C12 | 110.4° | 109.4° |
| O08 | C09 | C10 | 109.1° | 109.5° |
| O08 | C09 | H091 | 109.0° | 109.4° |
| C12 | C09 | C10 | 113.4° | 109.5° |
| C09 | C12 | O13 | 109.9° | 109.5° |
| C12 | C09 | H091 | 107.3° | 109.5° |
| C09 | C12 | H121 | 108.0° | 109.5° |
| C09 | C10 | O11 | 109.1° | 109.5° |
| C09 | C10 | H101 | 109.6° | 109.4° |
| C09 | C10 | H102 | 109.6° | 109.4° |
| C10 | C09 | H091 | 107.6° | 109.5° |
| O13 | C12 | H121 | 110.3° | 109.5° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| C16 | C17 | C18 | 131.2° | 126.9° |
| C17 | C16 | H161 | 126.4° | 127.0° |
| C17 | C18 | C19 | 121.0° | 120.1° |
| C17 | C18 | C26 | 120.9° | 120.1° |
| O11 | C10 | H101 | 109.6° | 109.5° |
| O11 | C10 | H102 | 109.5° | 109.5° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C18 | C19 | C20 | 120.9° | 119.9° |
| C19 | C18 | C26 | 118.0° | 119.8° |
| C18 | C19 | H191 | 119.5° | 120.1° |
| C19 | C20 | F21 | 121.4° | 120.0° |
| C19 | C20 | C22 | 120.3° | 120.0° |
| C20 | C19 | H191 | 119.5° | 120.0° |
| F21 | C20 | C22 | 118.3° | 120.0° |
| C18 | C26 | C24 | 120.4° | 119.9° |
| C18 | C26 | H261 | 119.8° | 120.0° |
| C20 | C22 | C24 | 118.2° | 120.1° |
| C20 | C22 | F23 | 120.9° | 119.9° |
| C26 | C24 | C22 | 122.0° | 120.1° |
| C26 | C24 | F25 | 121.3° | 120.0° |
| C24 | C26 | H261 | 119.8° | 120.1° |
| C24 | C22 | F23 | 120.9° | 120.0° |
| C22 | C24 | F25 | 116.5° | 119.9° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C32 | C03 | 179.5° | 179.8° |
| C01 | C02 | C32 | C31 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 179.3° | 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 | 0.7° | 0.1° |
| C01 | C02 | C32 | H321 | 0.0° | 0.0° |
| C02 | C32 | C31 | H321 | 180.0° | 179.7° |
| C32 | C02 | C03 | C04 | 0.2° | 0.2° |
| C02 | C32 | C31 | C05 | 2.1° | 0.6° |
| C32 | C02 | C01 | H011 | 90.2° | 90.0° |
| C32 | C02 | C01 | H012 | 149.7° | 150.0° |
| C32 | C02 | C01 | H013 | 29.8° | 30.0° |
| C32 | C02 | C03 | H031 | 179.7° | 179.7° |
| C02 | C32 | C31 | H311 | 177.9° | 179.7° |
| C03 | C02 | C32 | C31 | 0.5° | 0.5° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.1° |
| C03 | C02 | C01 | H011 | 90.3° | 89.8° |
| C03 | C02 | C01 | H012 | 29.8° | 30.2° |
| C03 | C02 | C01 | H013 | 149.7° | 150.2° |
| C02 | C03 | C04 | H041 | 179.5° | 180.0° |
| C03 | C02 | C32 | H321 | 179.5° | 179.8° |
| C32 | C31 | C05 | H311 | 180.0° | 179.7° |
| C32 | C31 | C05 | C04 | 2.7° | 0.3° |
| C32 | C31 | C05 | S06 | 179.6° | 179.7° |
| C03 | C04 | C05 | C31 | 2.0° | 0.1° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | S06 | 179.4° | 180.0° |
| C31 | C05 | C04 | S06 | 177.4° | 180.0° |
| C31 | C05 | S06 | C07 | 145.4° | 0.0° |
| C31 | C05 | C04 | H041 | 178.1° | 179.9° |
| C05 | C31 | C32 | H321 | 178.0° | 179.7° |
| C04 | C05 | S06 | C07 | 32.1° | 180.0° |
| C05 | C04 | C03 | H031 | 179.5° | 180.0° |
| C04 | C05 | C31 | H311 | 177.3° | 180.0° |
| C05 | S06 | C07 | C29 | 140.2° | 175.0° |
| C05 | S06 | C07 | O08 | 86.4° | 65.1° |
| S06 | C05 | C04 | H041 | 0.6° | 0.1° |
| C05 | S06 | C07 | H071 | 27.2° | 55.0° |
| S06 | C05 | C31 | H311 | 0.4° | 0.0° |
| O30 | C29 | C07 | S06 | 53.9° | 62.5° |
| O30 | C29 | C07 | C14 | 121.9° | 119.9° |
| O30 | C29 | C07 | H291 | 121.7° | 120.2° |
| O30 | C29 | C07 | O08 | 174.8° | 177.5° |
| O30 | C29 | C14 | H291 | 119.9° | 120.2° |
| O30 | C29 | C14 | N15 | 59.1° | 63.2° |
| O30 | C29 | C14 | C12 | 174.1° | 176.9° |
| O30 | C29 | C07 | H071 | 57.7° | 57.6° |
| O30 | C29 | C14 | H141 | 59.0° | 56.9° |
| N27 | N28 | N15 | C14 | 179.2° | 179.7° |
| N27 | N28 | N15 | C16 | 1.0° | 0.3° |
| N28 | N27 | C17 | C16 | 0.9° | 0.5° |
| N28 | N27 | C17 | C18 | 176.8° | 179.8° |
| N15 | N28 | N27 | C17 | 1.2° | 0.5° |
| N28 | N15 | C14 | C29 | 116.8° | 145.0° |
| N28 | N15 | C14 | C16 | 179.8° | 180.0° |
| N28 | N15 | C14 | C12 | 116.4° | 95.4° |
| N28 | N15 | C16 | C17 | 0.4° | 0.0° |
| N28 | N15 | C14 | H141 | 0.6° | 24.8° |
| N28 | N15 | C16 | H161 | 179.6° | 180.0° |
| N27 | C17 | C16 | N15 | 0.3° | 0.3° |
| N27 | C17 | C16 | C18 | 177.5° | 179.7° |
| N27 | C17 | C18 | C19 | 17.2° | 179.7° |
| N27 | C17 | C18 | C26 | 158.5° | 0.3° |
| N27 | C17 | C16 | H161 | 179.7° | 179.7° |
| S06 | C07 | C29 | O08 | 131.3° | 120.0° |
| S06 | C07 | C29 | H071 | 111.6° | 120.1° |
| S06 | C07 | O08 | H071 | 111.4° | 120.1° |
| S06 | C07 | C29 | C14 | 175.7° | 177.6° |
| S06 | C07 | O08 | C09 | 169.7° | 178.9° |
| S06 | C07 | C29 | H291 | 67.8° | 57.7° |
| C29 | C07 | O08 | H071 | 116.4° | 119.9° |
| C07 | C29 | C14 | H291 | 116.6° | 119.9° |
| C07 | C29 | C14 | N15 | 177.4° | 176.9° |
| C07 | C29 | C14 | C12 | 50.6° | 57.0° |
| C29 | C07 | O08 | C09 | 58.2° | 61.1° |
| C07 | C29 | C14 | H141 | 64.5° | 63.0° |
| C07 | C29 | O30 | H301 | 180.0° | 60.0° |
| O08 | C07 | C29 | C14 | 52.9° | 57.6° |
| C07 | O08 | C09 | C12 | 57.3° | 61.2° |
| C07 | O08 | C09 | C10 | 177.5° | 178.8° |
| C07 | O08 | C09 | H091 | 60.3° | 58.8° |
| O08 | C07 | C29 | H291 | 63.5° | 62.3° |
| C29 | C14 | N15 | C12 | 126.8° | 119.6° |
| C29 | C14 | N15 | H141 | 117.4° | 120.2° |
| C29 | C14 | C12 | H141 | 115.3° | 119.9° |
| C29 | C14 | N15 | C16 | 63.4° | 35.0° |
| C29 | C14 | C12 | C09 | 53.9° | 57.0° |
| C29 | C14 | C12 | O13 | 67.9° | 62.9° |
| C14 | C29 | C07 | H071 | 64.2° | 62.3° |
| C29 | C14 | C12 | H121 | 171.3° | 176.9° |
| C14 | C29 | O30 | H301 | 59.7° | 179.6° |
| N15 | C14 | C12 | H141 | 116.7° | 120.2° |
| N15 | C14 | C12 | C09 | 178.1° | 176.9° |
| N15 | C14 | C12 | O13 | 60.2° | 57.0° |
| C14 | N15 | C16 | C17 | 179.8° | 180.0° |
| N15 | C14 | C12 | H121 | 60.6° | 63.2° |
| C14 | N15 | C16 | H161 | 0.2° | 0.0° |
| N15 | C14 | C29 | H291 | 60.8° | 57.0° |
| C12 | C14 | N15 | C16 | 63.4° | 84.6° |
| C14 | C12 | C09 | O08 | 55.3° | 57.6° |
| C14 | C12 | C09 | O13 | 122.4° | 119.9° |
| C14 | C12 | C09 | H121 | 117.3° | 120.0° |
| C14 | C12 | C09 | C10 | 178.1° | 177.6° |
| C14 | C12 | O13 | H121 | 119.4° | 120.2° |
| C14 | C12 | C09 | H091 | 63.3° | 62.4° |
| C12 | C14 | C29 | H291 | 65.9° | 62.9° |
| C14 | C12 | O13 | H131 | 180.0° | 179.7° |
| N15 | C16 | C17 | H161 | 180.0° | 180.0° |
| N15 | C16 | C17 | C18 | 177.2° | 180.0° |
| C16 | N15 | C14 | H141 | 179.2° | 155.2° |
| O08 | C09 | C12 | C10 | 122.7° | 120.0° |
| O08 | C09 | C12 | H091 | 118.6° | 119.9° |
| O08 | C09 | C10 | H091 | 118.0° | 120.0° |
| O08 | C09 | C12 | O13 | 67.1° | 62.3° |
| O08 | C09 | C10 | O11 | 65.6° | 65.0° |
| O08 | C09 | C10 | H101 | 174.5° | 175.0° |
| O08 | C09 | C10 | H102 | 54.4° | 55.0° |
| C09 | O08 | C07 | H071 | 58.2° | 58.8° |
| O08 | C09 | C12 | H121 | 172.6° | 177.6° |
| C12 | C09 | C10 | H091 | 118.5° | 120.1° |
| C09 | C12 | O13 | H121 | 119.0° | 120.1° |
| C12 | C09 | C10 | O11 | 171.0° | 175.1° |
| C12 | C09 | C10 | H101 | 51.0° | 55.0° |
| C12 | C09 | C10 | H102 | 69.1° | 64.9° |
| C09 | C12 | C14 | H141 | 61.4° | 62.9° |
| C09 | C12 | O13 | H131 | 58.4° | 60.0° |
| C10 | C09 | C12 | O13 | 55.7° | 57.7° |
| C09 | C10 | O11 | H101 | 120.0° | 120.0° |
| C09 | C10 | O11 | H102 | 119.9° | 120.0° |
| C09 | C10 | H101 | H102 | 120.2° | 119.9° |
| C10 | C09 | C12 | H121 | 64.6° | 62.4° |
| C09 | C10 | O11 | H111 | 180.0° | 180.0° |
| O13 | C12 | C09 | H091 | 174.3° | 177.7° |
| O13 | C12 | C14 | H141 | 176.9° | 177.2° |
| C16 | C17 | C18 | C19 | 165.6° | 0.0° |
| C16 | C17 | C18 | C26 | 18.7° | 179.9° |
| C17 | C18 | C19 | C26 | 175.8° | 180.0° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C17 | C18 | C26 | C24 | 179.2° | 179.9° |
| C17 | C18 | C26 | H261 | 0.8° | 0.1° |
| C18 | C17 | C16 | H161 | 2.8° | 0.1° |
| C17 | C18 | C19 | H191 | 0.2° | 0.0° |
| O11 | C10 | H101 | H102 | 120.1° | 120.0° |
| O11 | C10 | C09 | H091 | 52.5° | 55.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | F21 | 178.9° | 179.8° |
| C18 | C19 | C20 | C22 | 3.7° | 0.0° |
| C19 | C18 | C26 | C24 | 3.4° | 0.1° |
| C19 | C18 | C26 | H261 | 176.7° | 180.0° |
| C19 | C20 | F21 | C22 | 177.4° | 179.8° |
| C20 | C19 | C18 | C26 | 3.9° | 0.0° |
| C19 | C20 | C22 | C24 | 2.7° | 0.0° |
| C19 | C20 | C22 | F23 | 178.9° | 180.0° |
| F21 | C20 | C22 | C24 | 179.8° | 179.8° |
| F21 | C20 | C22 | F23 | 1.4° | 0.2° |
| F21 | C20 | C19 | H191 | 1.1° | 0.2° |
| C18 | C26 | C24 | H261 | 180.0° | 179.9° |
| C18 | C26 | C24 | C22 | 2.6° | 0.1° |
| C18 | C26 | C24 | F25 | 178.1° | 179.9° |
| C26 | C18 | C19 | H191 | 176.1° | 180.0° |
| C20 | C22 | C24 | C26 | 2.2° | 0.0° |
| C20 | C22 | C24 | F23 | 178.4° | 180.0° |
| C20 | C22 | C24 | F25 | 177.9° | 180.0° |
| C22 | C20 | C19 | H191 | 176.3° | 180.0° |
| C26 | C24 | C22 | F25 | 175.7° | 180.0° |
| C26 | C24 | C22 | F23 | 179.4° | 179.9° |
| C22 | C24 | C26 | H261 | 177.4° | 180.0° |
| F23 | C22 | C24 | F25 | 3.7° | 0.0° |
| F25 | C24 | C26 | H261 | 1.9° | 0.1° |
| H101 | C10 | C09 | H091 | 67.5° | 65.1° |
| H101 | C10 | O11 | H111 | 60.0° | 60.0° |
| H102 | C10 | C09 | H091 | 172.4° | 175.0° |
| H102 | C10 | O11 | H111 | 60.1° | 60.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.5° | 0.1° |
| H071 | C07 | C29 | H291 | 179.4° | 177.8° |
| H091 | C09 | C12 | H121 | 54.0° | 57.7° |
| H121 | C12 | C14 | H141 | 56.0° | 57.0° |
| H121 | C12 | O13 | H131 | 60.6° | 60.1° |
| H141 | C14 | C29 | H291 | 178.9° | 177.1° |
| H291 | C29 | O30 | H301 | 59.2° | 60.2° |
| H311 | C31 | C32 | H321 | 2.1° | 0.0° |
