PX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.52Å | Aromatic |
| O13 | C09 | doub | 1.22Å | 1.17Å | |
| N08 | C05 | sing | 1.39Å | 1.40Å | |
| N08 | C09 | sing | 1.32Å | 1.57Å | |
| C03 | C02 | doub | 1.38Å | 1.54Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.48Å | Aromatic |
| C09 | N10 | sing | 1.35Å | 1.50Å | |
| C02 | C01 | sing | 1.39Å | 1.51Å | Aromatic |
| C06 | C01 | doub | 1.36Å | 1.46Å | Aromatic |
| C06 | S07 | sing | 1.77Å | 1.82Å | |
| N10 | S07 | sing | 1.68Å | 1.65Å | |
| S07 | O12 | doub | 1.42Å | 1.45Å | |
| S07 | O11 | doub | 1.42Å | 1.47Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| N08 | C1 | sing | 1.46Å | 0.89Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 104.4° | 119.9° |
| C04 | C03 | C02 | 127.9° | 120.9° |
| C04 | C03 | H031 | 116.1° | 119.5° |
| C03 | C04 | H041 | 127.8° | 120.0° |
| C04 | C05 | N08 | 106.1° | 121.4° |
| C04 | C05 | C06 | 129.9° | 118.2° |
| C05 | C04 | H041 | 127.8° | 120.1° |
| O13 | C09 | N08 | 117.6° | 116.8° |
| O13 | C09 | N10 | 113.1° | 116.8° |
| C05 | N08 | C09 | 115.7° | 130.5° |
| N08 | C05 | C06 | 121.7° | 120.5° |
| C05 | N08 | C1 | 117.7° | 114.8° |
| N08 | C09 | N10 | 129.2° | 126.5° |
| C09 | N08 | C1 | 116.4° | 114.7° |
| C03 | C02 | C01 | 124.1° | 119.7° |
| C03 | C02 | H021 | 117.9° | 120.1° |
| C02 | C03 | H031 | 116.0° | 119.6° |
| C05 | C06 | C01 | 123.4° | 122.1° |
| C05 | C06 | S07 | 123.2° | 115.1° |
| C09 | N10 | S07 | 116.7° | 114.8° |
| C09 | N10 | H1 | 121.6° | 122.6° |
| C02 | C01 | C06 | 107.7° | 119.2° |
| C02 | C01 | H2 | 126.1° | 120.4° |
| C01 | C02 | H021 | 118.0° | 120.2° |
| C01 | C06 | S07 | 109.7° | 122.8° |
| C06 | C01 | H2 | 126.1° | 120.4° |
| C06 | S07 | N10 | 105.1° | 112.7° |
| C06 | S07 | O12 | 106.0° | 105.5° |
| C06 | S07 | O11 | 112.2° | 105.6° |
| N10 | S07 | O12 | 113.1° | 105.5° |
| N10 | S07 | O11 | 100.0° | 105.5° |
| S07 | N10 | H1 | 121.7° | 122.6° |
| O12 | S07 | O11 | 119.7° | 122.2° |
| N08 | C1 | H3 | 109.5° | 109.5° |
| N08 | C1 | H4 | 109.4° | 109.5° |
| N08 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | N08 | 175.5° | 180.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 13.0° | 0.0° |
| C04 | C03 | C02 | C01 | 10.3° | 0.1° |
| C04 | C03 | C02 | H021 | 169.7° | 180.0° |
| C04 | C05 | N08 | C06 | 164.3° | 180.0° |
| C04 | C05 | N08 | C09 | 178.5° | 179.0° |
| C05 | C04 | C03 | C02 | 4.4° | 0.0° |
| C04 | C05 | C06 | C01 | 7.1° | 0.0° |
| C04 | C05 | C06 | S07 | 149.2° | 179.5° |
| C05 | C04 | C03 | H031 | 175.6° | 180.0° |
| C04 | C05 | N08 | C1 | 37.5° | 0.0° |
| O13 | C09 | N08 | C05 | 162.3° | 179.3° |
| O13 | C09 | N08 | N10 | 176.0° | 180.0° |
| O13 | C09 | N10 | S07 | 176.0° | 180.0° |
| O13 | C09 | N10 | H1 | 4.0° | 0.3° |
| O13 | C09 | N08 | C1 | 17.8° | 0.3° |
| C05 | N08 | C09 | C1 | 144.5° | 179.0° |
| C05 | N08 | C09 | N10 | 21.7° | 0.7° |
| N08 | C05 | C06 | C01 | 167.3° | 180.0° |
| N08 | C05 | C06 | S07 | 11.0° | 0.5° |
| N08 | C05 | C04 | H041 | 4.4° | 0.0° |
| C05 | N08 | C1 | H3 | 180.0° | 54.9° |
| C05 | N08 | C1 | H4 | 60.0° | 174.9° |
| C05 | N08 | C1 | H5 | 60.0° | 65.1° |
| C09 | N08 | C05 | C06 | 14.1° | 1.0° |
| N08 | C09 | N10 | S07 | 0.1° | 0.1° |
| N08 | C09 | N10 | H1 | 179.9° | 179.7° |
| C09 | N08 | C1 | H3 | 36.2° | 125.9° |
| C09 | N08 | C1 | H4 | 83.8° | 6.0° |
| C09 | N08 | C1 | H5 | 156.2° | 114.0° |
| C03 | C02 | C01 | H021 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 15.7° | 0.1° |
| C03 | C02 | C01 | H2 | 164.2° | 180.0° |
| C02 | C03 | C04 | H041 | 175.6° | 180.0° |
| C05 | C06 | C01 | C02 | 8.0° | 0.0° |
| C05 | C06 | C01 | S07 | 159.0° | 179.5° |
| C05 | C06 | S07 | N10 | 29.0° | 0.1° |
| C05 | C06 | S07 | O12 | 148.9° | 114.7° |
| C05 | C06 | S07 | O11 | 78.7° | 114.7° |
| C05 | C06 | C01 | H2 | 172.0° | 179.9° |
| C06 | C05 | C04 | H041 | 167.0° | 179.9° |
| C06 | C05 | N08 | C1 | 158.2° | 179.9° |
| C09 | N10 | S07 | C06 | 21.4° | 0.3° |
| C09 | N10 | S07 | H1 | 180.0° | 179.7° |
| C09 | N10 | S07 | O12 | 136.6° | 115.0° |
| C09 | N10 | S07 | O11 | 95.0° | 114.4° |
| N10 | C09 | N08 | C1 | 166.2° | 179.6° |
| C02 | C01 | C06 | H2 | 180.0° | 179.9° |
| C02 | C01 | C06 | S07 | 167.0° | 179.5° |
| C01 | C02 | C03 | H031 | 169.7° | 180.0° |
| C01 | C06 | S07 | N10 | 172.0° | 179.4° |
| C01 | C06 | S07 | O12 | 52.0° | 64.8° |
| C01 | C06 | S07 | O11 | 80.3° | 65.8° |
| C06 | C01 | C02 | H021 | 164.3° | 180.0° |
| C06 | S07 | N10 | O12 | 115.2° | 114.6° |
| C06 | S07 | N10 | O11 | 116.4° | 114.8° |
| C06 | S07 | O12 | O11 | 128.0° | 120.3° |
| C06 | S07 | N10 | H1 | 158.6° | 180.0° |
| S07 | C06 | C01 | H2 | 12.9° | 0.6° |
| N10 | S07 | O12 | O11 | 117.4° | 120.2° |
| O12 | S07 | N10 | H1 | 43.4° | 65.4° |
| O11 | S07 | N10 | H1 | 85.0° | 65.2° |
| H2 | C01 | C02 | H021 | 15.8° | 0.1° |
| H021 | C02 | C03 | H031 | 10.3° | 0.1° |
| H031 | C03 | C04 | H041 | 4.4° | 0.1° |
| N08 | C1 | H3 | H4 | 120.0° | 120.0° |
| N08 | C1 | H3 | H5 | 120.0° | 120.0° |
| N08 | C1 | H4 | H5 | 120.0° | 120.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
