P7T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C10 | sing | 1.47Å | 1.51Å | |
| C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | N04 | sing | 1.47Å | 1.47Å | |
| C07 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | S05 | sing | 1.76Å | 1.79Å | |
| C02 | O17 | sing | 1.43Å | 1.39Å | |
| O17 | C16 | sing | 1.43Å | 1.39Å | |
| N04 | C15 | sing | 1.47Å | 1.47Å | |
| N04 | S05 | sing | 1.66Å | 1.70Å | |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| S05 | O14 | doub | 1.42Å | 1.45Å | |
| S05 | O06 | doub | 1.42Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | O1 | doub | 1.21Å | 1.42Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C10 | C09 | 121.0° | 120.2° |
| C13 | C10 | C11 | 116.5° | 120.2° |
| C10 | C13 | H11 | 121.8° | 120.0° |
| C10 | C13 | O1 | 116.5° | 120.0° |
| C10 | C09 | C08 | 118.9° | 119.8° |
| C09 | C10 | C11 | 122.5° | 119.7° |
| C10 | C09 | H8 | 120.5° | 120.1° |
| C09 | C08 | C07 | 117.9° | 120.2° |
| C09 | C08 | H7 | 121.1° | 119.9° |
| C08 | C09 | H8 | 120.5° | 120.1° |
| C10 | C11 | C12 | 118.5° | 119.8° |
| C10 | C11 | H9 | 120.7° | 120.1° |
| C01 | C02 | C03 | 108.3° | 109.5° |
| C01 | C02 | O17 | 110.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.4° | 109.5° |
| C08 | C07 | C12 | 123.0° | 120.3° |
| C08 | C07 | S05 | 120.5° | 119.8° |
| C07 | C08 | H7 | 121.0° | 119.9° |
| C11 | C12 | C07 | 119.1° | 120.2° |
| C12 | C11 | H9 | 120.8° | 120.1° |
| C11 | C12 | H10 | 120.4° | 119.9° |
| C02 | C03 | N04 | 110.1° | 108.4° |
| C03 | C02 | O17 | 110.7° | 109.3° |
| C03 | C02 | H4 | 108.5° | 109.6° |
| C02 | C03 | H5 | 109.3° | 109.7° |
| C02 | C03 | H6 | 109.3° | 109.7° |
| C03 | N04 | C15 | 108.3° | 118.1° |
| C03 | N04 | S05 | 117.5° | 121.0° |
| N04 | C03 | H5 | 109.3° | 109.7° |
| N04 | C03 | H6 | 109.3° | 109.7° |
| C12 | C07 | S05 | 116.4° | 119.9° |
| C07 | C12 | H10 | 120.5° | 119.9° |
| C07 | S05 | N04 | 107.3° | 107.2° |
| C07 | S05 | O14 | 109.4° | 106.4° |
| C07 | S05 | O06 | 108.3° | 106.4° |
| C02 | O17 | C16 | 113.1° | 114.1° |
| O17 | C02 | H4 | 110.4° | 109.5° |
| O17 | C16 | C18 | 109.4° | 109.5° |
| O17 | C16 | C15 | 111.8° | 109.2° |
| O17 | C16 | H16 | 110.5° | 109.5° |
| C15 | N04 | S05 | 119.4° | 121.0° |
| N04 | C15 | C16 | 112.1° | 108.4° |
| N04 | C15 | H14 | 108.8° | 109.7° |
| N04 | C15 | H15 | 108.8° | 109.7° |
| N04 | S05 | O14 | 111.9° | 106.4° |
| N04 | S05 | O06 | 111.9° | 106.4° |
| C18 | C16 | C15 | 107.9° | 109.5° |
| C18 | C16 | H16 | 108.6° | 109.5° |
| C16 | C18 | H17 | 109.5° | 109.5° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| C16 | C18 | H19 | 109.5° | 109.4° |
| C16 | C15 | H14 | 108.8° | 109.6° |
| C16 | C15 | H15 | 108.8° | 109.6° |
| C15 | C16 | H16 | 108.6° | 109.5° |
| O14 | S05 | O06 | 108.0° | 123.1° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.7° |
| H11 | C13 | O1 | 121.7° | 120.0° |
| H14 | C15 | H15 | 109.5° | 109.7° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C10 | C09 | C11 | 179.8° | 180.0° |
| C13 | C10 | C09 | C08 | 179.6° | 180.0° |
| C13 | C10 | C11 | C12 | 179.1° | 180.0° |
| C13 | C10 | C09 | H8 | 0.4° | 0.1° |
| C13 | C10 | C11 | H9 | 1.0° | 0.0° |
| C10 | C13 | H11 | O1 | 180.0° | 180.0° |
| C10 | C09 | C08 | H8 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.0° | 0.1° |
| C09 | C10 | C11 | C12 | 1.2° | 0.0° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C09 | C10 | C11 | H9 | 178.8° | 179.9° |
| C09 | C10 | C13 | H11 | 162.2° | 180.0° |
| C09 | C10 | C13 | O1 | 17.8° | 0.1° |
| C08 | C09 | C10 | C11 | 0.6° | 0.1° |
| C09 | C08 | C07 | H7 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 0.0° | 0.0° |
| C09 | C08 | C07 | S05 | 178.9° | 179.7° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 1.1° | 0.0° |
| C11 | C10 | C09 | H8 | 179.4° | 179.9° |
| C10 | C11 | C12 | H10 | 178.9° | 179.7° |
| C11 | C10 | C13 | H11 | 17.6° | 0.0° |
| C11 | C10 | C13 | O1 | 162.4° | 180.0° |
| C01 | C02 | C03 | O17 | 121.1° | 119.9° |
| C01 | C02 | C03 | H4 | 117.5° | 120.1° |
| C01 | C02 | C03 | N04 | 179.1° | 172.2° |
| C01 | C02 | O17 | H4 | 119.9° | 120.1° |
| C01 | C02 | O17 | C16 | 178.2° | 177.5° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 59.0° | 68.1° |
| C01 | C02 | C03 | H6 | 60.8° | 52.5° |
| C08 | C07 | C12 | C11 | 0.5° | 0.0° |
| C08 | C07 | C12 | S05 | 179.0° | 179.7° |
| C08 | C07 | S05 | N04 | 99.2° | 89.7° |
| C08 | C07 | S05 | O14 | 22.3° | 156.7° |
| C08 | C07 | S05 | O06 | 139.8° | 23.8° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| C08 | C07 | C12 | H10 | 179.5° | 179.7° |
| C11 | C12 | C07 | H10 | 180.0° | 179.8° |
| C11 | C12 | C07 | S05 | 179.5° | 179.7° |
| C02 | C03 | N04 | H5 | 120.1° | 119.7° |
| C02 | C03 | N04 | H6 | 120.1° | 119.7° |
| C03 | C02 | O17 | H4 | 120.2° | 120.0° |
| C03 | C02 | O17 | C16 | 58.3° | 62.6° |
| C02 | C03 | N04 | C15 | 56.8° | 50.6° |
| C02 | C03 | N04 | S05 | 164.2° | 129.5° |
| C03 | C02 | C01 | H1 | 180.0° | 59.7° |
| C03 | C02 | C01 | H2 | 60.0° | 60.3° |
| C03 | C02 | C01 | H3 | 60.0° | 179.8° |
| C02 | C03 | H5 | H6 | 119.8° | 120.5° |
| C03 | N04 | S05 | C07 | 64.5° | 90.0° |
| N04 | C03 | C02 | O17 | 59.8° | 52.3° |
| C03 | N04 | C15 | S05 | 138.1° | 180.0° |
| C03 | N04 | C15 | C16 | 53.7° | 50.6° |
| C03 | N04 | S05 | O14 | 55.5° | 156.5° |
| C03 | N04 | S05 | O06 | 176.8° | 23.6° |
| N04 | C03 | C02 | H4 | 61.5° | 67.7° |
| N04 | C03 | H5 | H6 | 119.7° | 120.6° |
| C03 | N04 | C15 | H14 | 174.1° | 69.1° |
| C03 | N04 | C15 | H15 | 66.7° | 170.3° |
| C12 | C07 | S05 | N04 | 79.8° | 90.0° |
| C12 | C07 | S05 | O14 | 158.7° | 23.6° |
| C12 | C07 | S05 | O06 | 41.2° | 156.5° |
| C12 | C07 | C08 | H7 | 180.0° | 179.9° |
| C07 | C12 | C11 | H9 | 178.9° | 180.0° |
| C07 | S05 | N04 | C15 | 70.0° | 90.0° |
| C07 | S05 | N04 | O14 | 120.0° | 113.6° |
| C07 | S05 | N04 | O06 | 118.7° | 113.5° |
| C07 | S05 | O14 | O06 | 117.7° | 123.0° |
| S05 | C07 | C08 | H7 | 1.1° | 0.2° |
| S05 | C07 | C12 | H10 | 0.5° | 0.0° |
| C02 | O17 | C16 | C18 | 174.0° | 177.5° |
| C02 | O17 | C16 | C15 | 54.5° | 62.6° |
| O17 | C02 | C01 | H1 | 58.6° | 60.0° |
| O17 | C02 | C01 | H2 | 61.4° | 180.0° |
| O17 | C02 | C01 | H3 | 178.6° | 60.0° |
| O17 | C02 | C03 | H5 | 179.8° | 172.0° |
| O17 | C02 | C03 | H6 | 60.3° | 67.4° |
| C02 | O17 | C16 | H16 | 66.6° | 57.4° |
| O17 | C16 | C15 | N04 | 52.4° | 52.3° |
| O17 | C16 | C18 | C15 | 121.9° | 119.8° |
| O17 | C16 | C18 | H16 | 120.6° | 120.1° |
| O17 | C16 | C15 | H16 | 122.1° | 119.9° |
| C16 | O17 | C02 | H4 | 61.9° | 57.4° |
| O17 | C16 | C15 | H14 | 172.8° | 67.5° |
| O17 | C16 | C15 | H15 | 68.0° | 172.1° |
| O17 | C16 | C18 | H17 | 180.0° | 59.8° |
| O17 | C16 | C18 | H18 | 60.0° | 60.2° |
| O17 | C16 | C18 | H19 | 60.0° | 179.8° |
| N04 | C15 | C16 | C18 | 172.8° | 172.3° |
| N04 | C15 | C16 | H14 | 120.4° | 119.8° |
| N04 | C15 | C16 | H15 | 120.4° | 119.8° |
| C15 | N04 | S05 | O14 | 170.1° | 23.6° |
| C15 | N04 | S05 | O06 | 48.8° | 156.4° |
| C15 | N04 | C03 | H5 | 176.9° | 170.2° |
| C15 | N04 | C03 | H6 | 63.3° | 69.2° |
| N04 | C15 | H14 | H15 | 118.8° | 120.6° |
| N04 | C15 | C16 | H16 | 69.7° | 67.6° |
| S05 | N04 | C15 | C16 | 168.2° | 129.5° |
| N04 | S05 | O14 | O06 | 123.6° | 122.9° |
| S05 | N04 | C03 | H5 | 44.1° | 9.8° |
| S05 | N04 | C03 | H6 | 75.8° | 110.8° |
| S05 | N04 | C15 | H14 | 47.8° | 110.8° |
| S05 | N04 | C15 | H15 | 71.4° | 9.7° |
| C18 | C16 | C15 | H16 | 117.5° | 120.1° |
| C18 | C16 | C15 | H14 | 66.8° | 52.5° |
| C18 | C16 | C15 | H15 | 52.4° | 67.9° |
| C16 | C18 | H17 | H18 | 120.0° | 120.0° |
| C16 | C18 | H17 | H19 | 120.0° | 119.9° |
| C16 | C18 | H18 | H19 | 120.0° | 120.0° |
| C16 | C15 | H14 | H15 | 118.8° | 120.4° |
| C15 | C16 | C18 | H17 | 58.1° | 60.0° |
| C15 | C16 | C18 | H18 | 61.9° | 180.0° |
| C15 | C16 | C18 | H19 | 178.1° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 62.4° | 179.9° |
| H2 | C01 | C02 | H4 | 177.6° | 59.9° |
| H3 | C01 | C02 | H4 | 57.6° | 60.1° |
| H4 | C02 | C03 | H5 | 58.5° | 52.0° |
| H4 | C02 | C03 | H6 | 178.4° | 172.6° |
| H7 | C08 | C09 | H8 | 0.0° | 0.1° |
| H9 | C11 | C12 | H10 | 1.1° | 0.2° |
| H14 | C15 | C16 | H16 | 50.7° | 172.6° |
| H15 | C15 | C16 | H16 | 169.9° | 52.2° |
| H16 | C16 | C18 | H17 | 59.4° | 179.9° |
| H16 | C16 | C18 | H18 | 179.4° | 59.9° |
| H16 | C16 | C18 | H19 | 60.6° | 60.2° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
