PP2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | N10 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | H11 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | doub | 1.33Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | N25 | sing | 1.38Å | 1.39Å | |
| C6 | C8 | sing | 1.46Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.47Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | H1 | sing | 0.97Å | 0.98Å | |
| N10 | C22 | sing | 1.47Å | 1.52Å | |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.78Å | |
| C15 | C16 | sing | 1.38Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | C24 | sing | 1.53Å | 1.55Å | |
| C22 | C25 | sing | 1.53Å | 1.61Å | |
| C23 | H31 | sing | 1.09Å | 1.11Å | |
| C23 | H32 | sing | 1.09Å | 1.12Å | |
| C23 | H33 | sing | 1.09Å | 1.11Å | |
| C24 | H41 | sing | 1.09Å | 1.11Å | |
| C24 | H42 | sing | 1.09Å | 1.12Å | |
| C24 | H43 | sing | 1.09Å | 1.12Å | |
| C25 | H51 | sing | 1.09Å | 1.11Å | |
| C25 | H52 | sing | 1.09Å | 1.12Å | |
| C25 | H53 | sing | 1.09Å | 1.12Å | |
| N25 | H2 | sing | 0.97Å | 1.00Å | |
| N25 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 125.1° | 118.7° |
| N2 | C1 | N10 | 130.6° | 134.5° |
| C1 | N2 | C3 | 115.6° | 120.7° |
| C6 | C1 | N10 | 104.3° | 106.9° |
| C1 | C6 | C5 | 116.1° | 118.5° |
| C1 | C6 | C8 | 109.8° | 106.5° |
| C1 | N10 | N9 | 110.0° | 109.4° |
| C1 | N10 | C22 | 128.3° | 125.3° |
| N2 | C3 | N4 | 122.1° | 122.7° |
| N2 | C3 | H11 | 117.0° | 118.7° |
| N4 | C3 | H11 | 120.9° | 118.7° |
| C3 | N4 | C5 | 125.7° | 121.1° |
| N4 | C5 | C6 | 115.4° | 118.4° |
| N4 | C5 | N25 | 122.0° | 120.8° |
| C6 | C5 | N25 | 122.3° | 120.8° |
| C5 | C6 | C8 | 134.0° | 135.0° |
| C5 | N25 | H2 | 119.5° | 120.0° |
| C5 | N25 | H3 | 117.8° | 120.0° |
| C6 | C8 | N9 | 107.3° | 107.3° |
| C6 | C8 | C11 | 130.9° | 126.4° |
| N9 | C8 | C11 | 121.4° | 126.3° |
| C8 | N9 | N10 | 108.6° | 109.9° |
| C8 | N9 | H1 | 123.5° | 125.1° |
| C8 | C11 | C12 | 120.5° | 120.1° |
| C8 | C11 | C16 | 118.7° | 120.1° |
| N10 | N9 | H1 | 126.6° | 125.0° |
| N9 | N10 | C22 | 121.6° | 125.3° |
| N10 | C22 | C23 | 108.1° | 109.5° |
| N10 | C22 | C24 | 115.9° | 109.4° |
| N10 | C22 | C25 | 110.9° | 109.5° |
| C12 | C11 | C16 | 120.4° | 119.8° |
| C11 | C12 | C13 | 122.2° | 119.9° |
| C11 | C12 | H12 | 119.3° | 120.0° |
| C11 | C16 | C15 | 117.0° | 119.9° |
| C11 | C16 | H16 | 120.1° | 120.0° |
| C13 | C12 | H12 | 118.5° | 120.0° |
| C12 | C13 | C14 | 117.8° | 120.1° |
| C12 | C13 | H13 | 120.8° | 119.9° |
| C14 | C13 | H13 | 121.3° | 120.0° |
| C13 | C14 | C15 | 121.9° | 120.3° |
| C13 | C14 | CL | 120.4° | 119.9° |
| C15 | C14 | CL | 117.6° | 119.9° |
| C14 | C15 | C16 | 120.6° | 120.1° |
| C14 | C15 | H15 | 117.1° | 120.0° |
| C16 | C15 | H15 | 122.4° | 119.9° |
| C15 | C16 | H16 | 122.9° | 120.1° |
| C23 | C22 | C24 | 115.9° | 109.4° |
| C23 | C22 | C25 | 109.0° | 109.5° |
| C22 | C23 | H31 | 108.1° | 109.5° |
| C22 | C23 | H32 | 112.7° | 109.5° |
| C22 | C23 | H33 | 112.7° | 109.5° |
| C24 | C22 | C25 | 96.4° | 109.5° |
| C22 | C24 | H41 | 115.9° | 109.4° |
| C22 | C24 | H42 | 109.8° | 109.4° |
| C22 | C24 | H43 | 109.8° | 109.5° |
| C22 | C25 | H51 | 110.9° | 109.5° |
| C22 | C25 | H52 | 111.6° | 109.5° |
| C22 | C25 | H53 | 111.6° | 109.5° |
| H31 | C23 | H32 | 112.7° | 109.5° |
| H31 | C23 | H33 | 112.8° | 109.5° |
| H32 | C23 | H33 | 97.7° | 109.4° |
| H41 | C24 | H42 | 109.9° | 109.5° |
| H41 | C24 | H43 | 109.9° | 109.5° |
| H42 | C24 | H43 | 100.3° | 109.5° |
| H51 | C25 | H52 | 111.7° | 109.5° |
| H51 | C25 | H53 | 111.8° | 109.4° |
| H52 | C25 | H53 | 98.7° | 109.4° |
| H2 | N25 | H3 | 122.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | N10 | 178.1° | 179.3° |
| C1 | N2 | C3 | N4 | 0.3° | 0.2° |
| C1 | N2 | C3 | H11 | 179.7° | 179.7° |
| N2 | C1 | C6 | C5 | 0.7° | 0.5° |
| N2 | C1 | C6 | C8 | 178.3° | 179.6° |
| N2 | C1 | N10 | N9 | 177.3° | 179.5° |
| N2 | C1 | N10 | C22 | 2.7° | 0.7° |
| C6 | C1 | N2 | C3 | 0.8° | 0.5° |
| C1 | C6 | C5 | N4 | 0.0° | 0.2° |
| C1 | C6 | C5 | C8 | 176.9° | 179.8° |
| C1 | C6 | C5 | N25 | 173.1° | 179.7° |
| C1 | C6 | C8 | N9 | 1.0° | 0.2° |
| C1 | C6 | C8 | C11 | 171.5° | 179.7° |
| C6 | C1 | N10 | N9 | 0.7° | 0.4° |
| C6 | C1 | N10 | C22 | 179.3° | 179.8° |
| N10 | C1 | N2 | C3 | 176.7° | 179.6° |
| N10 | C1 | C6 | C5 | 177.4° | 179.8° |
| N10 | C1 | C6 | C8 | 0.2° | 0.3° |
| C1 | N10 | N9 | C8 | 1.3° | 0.2° |
| C1 | N10 | N9 | C22 | 180.0° | 179.8° |
| C1 | N10 | N9 | H1 | 169.0° | 179.7° |
| C1 | N10 | C22 | C23 | 62.2° | 179.7° |
| C1 | N10 | C22 | C24 | 69.9° | 59.8° |
| C1 | N10 | C22 | C25 | 178.4° | 60.2° |
| N2 | C3 | N4 | H11 | 180.0° | 179.9° |
| N2 | C3 | N4 | C5 | 0.3° | 0.1° |
| C3 | N4 | C5 | C6 | 0.4° | 0.1° |
| C3 | N4 | C5 | N25 | 173.6° | 180.0° |
| H11 | C3 | N4 | C5 | 179.7° | 180.0° |
| N4 | C5 | C6 | N25 | 173.2° | 180.0° |
| N4 | C5 | C6 | C8 | 176.9° | 180.0° |
| N4 | C5 | N25 | H2 | 171.1° | 170.4° |
| N4 | C5 | N25 | H3 | 7.6° | 9.6° |
| C5 | C6 | C8 | N9 | 176.0° | 180.0° |
| C5 | C6 | C8 | C11 | 11.4° | 0.1° |
| C6 | C5 | N25 | H2 | 1.6° | 9.6° |
| C6 | C5 | N25 | H3 | 179.6° | 170.3° |
| N25 | C5 | C6 | C8 | 3.7° | 0.1° |
| C5 | N25 | H2 | H3 | 178.7° | 180.0° |
| C6 | C8 | N9 | C11 | 173.4° | 179.9° |
| C6 | C8 | N9 | N10 | 1.4° | 0.0° |
| C6 | C8 | N9 | H1 | 169.5° | 179.9° |
| C6 | C8 | C11 | C12 | 52.3° | 130.5° |
| C6 | C8 | C11 | C16 | 134.8° | 49.8° |
| C8 | N9 | N10 | H1 | 167.6° | 179.9° |
| C8 | N9 | N10 | C22 | 178.7° | 180.0° |
| N9 | C8 | C11 | C12 | 119.4° | 49.6° |
| N9 | C8 | C11 | C16 | 53.5° | 130.1° |
| C11 | C8 | N9 | N10 | 172.0° | 179.9° |
| C11 | C8 | N9 | H1 | 3.9° | 0.0° |
| C8 | C11 | C12 | C16 | 172.8° | 179.7° |
| C8 | C11 | C12 | C13 | 172.5° | 180.0° |
| C8 | C11 | C12 | H12 | 7.5° | 0.1° |
| C8 | C11 | C16 | C15 | 172.5° | 179.7° |
| C8 | C11 | C16 | H16 | 7.5° | 0.3° |
| N9 | N10 | C22 | C23 | 117.8° | 0.0° |
| N9 | N10 | C22 | C24 | 110.1° | 120.0° |
| N9 | N10 | C22 | C25 | 1.6° | 120.0° |
| H1 | N9 | N10 | C22 | 11.0° | 0.1° |
| N10 | C22 | C23 | C24 | 132.1° | 119.9° |
| N10 | C22 | C23 | C25 | 120.6° | 120.0° |
| N10 | C22 | C24 | C25 | 117.0° | 120.0° |
| N10 | C22 | C23 | H31 | 180.0° | 60.0° |
| N10 | C22 | C23 | H32 | 54.7° | 60.1° |
| N10 | C22 | C23 | H33 | 54.7° | 180.0° |
| N10 | C22 | C24 | H41 | 179.9° | 180.0° |
| N10 | C22 | C24 | H42 | 54.7° | 60.0° |
| N10 | C22 | C24 | H43 | 54.7° | 60.0° |
| N10 | C22 | C25 | H51 | 180.0° | 60.1° |
| N10 | C22 | C25 | H52 | 54.7° | 60.0° |
| N10 | C22 | C25 | H53 | 54.7° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.6° |
| C12 | C11 | C16 | H16 | 179.5° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C16 | C11 | C12 | H12 | 179.7° | 179.8° |
| C11 | C16 | C15 | C14 | 1.0° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.4° |
| C11 | C16 | C15 | H15 | 179.1° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.3° | 0.1° |
| C12 | C13 | C14 | CL | 176.4° | 180.0° |
| H12 | C12 | C13 | C14 | 179.3° | 179.9° |
| H12 | C12 | C13 | H13 | 0.7° | 0.1° |
| C13 | C14 | C15 | CL | 177.8° | 179.9° |
| C13 | C14 | C15 | C16 | 1.5° | 0.2° |
| C13 | C14 | C15 | H15 | 178.6° | 180.0° |
| H13 | C13 | C14 | C15 | 178.8° | 180.0° |
| H13 | C13 | C14 | CL | 3.5° | 0.1° |
| C14 | C15 | C16 | H15 | 179.9° | 179.7° |
| C14 | C15 | C16 | H16 | 179.0° | 179.9° |
| CL | C14 | C15 | C16 | 176.3° | 179.7° |
| CL | C14 | C15 | H15 | 3.6° | 0.1° |
| H15 | C15 | C16 | H16 | 1.0° | 0.3° |
| C23 | C22 | C24 | C25 | 114.8° | 120.0° |
| C22 | C23 | H31 | H32 | 125.3° | 120.0° |
| C22 | C23 | H31 | H33 | 125.3° | 120.0° |
| C22 | C23 | H32 | H33 | 118.6° | 120.0° |
| C23 | C22 | C24 | H41 | 51.7° | 60.1° |
| C23 | C22 | C24 | H42 | 177.0° | 180.0° |
| C23 | C22 | C24 | H43 | 73.6° | 60.0° |
| C23 | C22 | C25 | H51 | 61.1° | 60.0° |
| C23 | C22 | C25 | H52 | 64.2° | 180.0° |
| C23 | C22 | C25 | H53 | 173.6° | 60.0° |
| C24 | C22 | C23 | H31 | 47.9° | 59.9° |
| C24 | C22 | C23 | H32 | 77.3° | 180.0° |
| C24 | C22 | C23 | H33 | 173.2° | 60.1° |
| C22 | C24 | H41 | H42 | 125.3° | 119.9° |
| C22 | C24 | H41 | H43 | 125.2° | 120.0° |
| C22 | C24 | H42 | H43 | 115.6° | 120.0° |
| C24 | C22 | C25 | H51 | 59.1° | 180.0° |
| C24 | C22 | C25 | H52 | 175.6° | 60.0° |
| C24 | C22 | C25 | H53 | 66.2° | 60.0° |
| C25 | C22 | C23 | H31 | 59.4° | 180.0° |
| C25 | C22 | C23 | H32 | 175.3° | 60.0° |
| C25 | C22 | C23 | H33 | 65.9° | 60.0° |
| C25 | C22 | C24 | H41 | 63.1° | 60.0° |
| C25 | C22 | C24 | H42 | 62.2° | 60.0° |
| C25 | C22 | C24 | H43 | 171.7° | 180.0° |
| C22 | C25 | H51 | H52 | 125.2° | 120.1° |
| C22 | C25 | H51 | H53 | 125.2° | 120.0° |
| C22 | C25 | H52 | H53 | 117.5° | 120.0° |
| H31 | C23 | H32 | H33 | 118.7° | 120.0° |
| H41 | C24 | H42 | H43 | 115.7° | 120.0° |
| H51 | C25 | H52 | H53 | 117.7° | 119.9° |
