PP1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | N8 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C28 | sing | 1.47Å | 1.49Å | |
| C2 | N3 | doub | 1.31Å | 1.39Å | Aromatic |
| C2 | N7 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.39Å | Aromatic |
| C6 | N7 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | N10 | sing | 1.38Å | 1.35Å | |
| N8 | C9 | doub | 1.31Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.47Å | Aromatic |
| N10 | H101 | sing | 0.97Å | 1.02Å | |
| N10 | H102 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | HC12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | HC13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C24 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | HC15 | sing | 1.08Å | 1.10Å | |
| C16 | HC16 | sing | 1.08Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C24 | H243 | sing | 1.09Å | 1.11Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C33 | sing | 1.53Å | 1.53Å | |
| C28 | C37 | sing | 1.53Å | 1.54Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H293 | sing | 1.09Å | 1.11Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| C33 | H333 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | N8 | 107.6° | 109.5° |
| C4 | N1 | C28 | 125.2° | 125.2° |
| N1 | C4 | N3 | 131.7° | 134.5° |
| N1 | C4 | C5 | 108.1° | 106.9° |
| N8 | N1 | C28 | 126.9° | 125.3° |
| N1 | N8 | C9 | 108.7° | 109.9° |
| N1 | C28 | C29 | 112.5° | 109.5° |
| N1 | C28 | C33 | 113.3° | 109.5° |
| N1 | C28 | C37 | 112.5° | 109.5° |
| N3 | C2 | N7 | 119.4° | 122.7° |
| N3 | C2 | HC2 | 120.6° | 118.6° |
| C2 | N3 | C4 | 120.6° | 120.7° |
| N7 | C2 | HC2 | 120.0° | 118.7° |
| C2 | N7 | C6 | 120.5° | 121.1° |
| N3 | C4 | C5 | 120.2° | 118.6° |
| C4 | C5 | C6 | 118.9° | 118.6° |
| C4 | C5 | C9 | 107.8° | 106.4° |
| C6 | C5 | C9 | 133.3° | 135.0° |
| C5 | C6 | N7 | 120.4° | 118.3° |
| C5 | C6 | N10 | 120.9° | 120.8° |
| C5 | C9 | N8 | 107.8° | 107.4° |
| C5 | C9 | C11 | 137.7° | 126.3° |
| N7 | C6 | N10 | 118.7° | 120.9° |
| C6 | N10 | H101 | 120.9° | 120.0° |
| C6 | N10 | H102 | 108.1° | 120.0° |
| N8 | C9 | C11 | 114.5° | 126.3° |
| C9 | C11 | C12 | 118.6° | 120.1° |
| C9 | C11 | C16 | 121.6° | 120.1° |
| H101 | N10 | H102 | 108.1° | 120.0° |
| C12 | C11 | C16 | 119.8° | 119.7° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C11 | C12 | HC12 | 120.0° | 120.1° |
| C11 | C16 | C15 | 119.6° | 119.9° |
| C11 | C16 | HC16 | 120.0° | 120.1° |
| C13 | C12 | HC12 | 119.5° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C12 | C13 | HC13 | 119.9° | 119.9° |
| C14 | C13 | HC13 | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | C24 | 119.4° | 119.9° |
| C15 | C14 | C24 | 120.6° | 119.9° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C14 | C15 | HC15 | 119.9° | 119.9° |
| C14 | C24 | H241 | 119.4° | 109.5° |
| C14 | C24 | H242 | 108.6° | 109.5° |
| C14 | C24 | H243 | 108.7° | 109.5° |
| C16 | C15 | HC15 | 120.2° | 119.9° |
| C15 | C16 | HC16 | 120.4° | 120.1° |
| H241 | C24 | H242 | 108.6° | 109.5° |
| H241 | C24 | H243 | 108.7° | 109.4° |
| H242 | C24 | H243 | 101.4° | 109.4° |
| C29 | C28 | C33 | 105.3° | 109.5° |
| C29 | C28 | C37 | 106.2° | 109.4° |
| C28 | C29 | H291 | 112.5° | 109.5° |
| C28 | C29 | H292 | 111.1° | 109.5° |
| C28 | C29 | H293 | 111.1° | 109.5° |
| C33 | C28 | C37 | 106.5° | 109.5° |
| C28 | C33 | H331 | 113.3° | 109.5° |
| C28 | C33 | H332 | 110.8° | 109.5° |
| C28 | C33 | H333 | 110.8° | 109.5° |
| C28 | C37 | H371 | 112.5° | 109.4° |
| C28 | C37 | H372 | 111.1° | 109.5° |
| C28 | C37 | H373 | 111.1° | 109.5° |
| H291 | C29 | H292 | 111.1° | 109.5° |
| H291 | C29 | H293 | 111.2° | 109.5° |
| H292 | C29 | H293 | 99.2° | 109.4° |
| H331 | C33 | H332 | 110.8° | 109.5° |
| H331 | C33 | H333 | 110.8° | 109.5° |
| H332 | C33 | H333 | 99.4° | 109.4° |
| H371 | C37 | H372 | 111.2° | 109.5° |
| H371 | C37 | H373 | 111.1° | 109.4° |
| H372 | C37 | H373 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | N8 | C28 | 174.4° | 180.0° |
| N1 | C4 | N3 | C2 | 179.9° | 180.0° |
| N1 | C4 | N3 | C5 | 179.8° | 179.7° |
| N1 | C4 | C5 | C6 | 179.8° | 179.7° |
| N1 | C4 | C5 | C9 | 0.6° | 0.4° |
| C4 | N1 | N8 | C9 | 0.2° | 0.0° |
| C4 | N1 | C28 | C29 | 170.4° | 180.0° |
| C4 | N1 | C28 | C33 | 51.1° | 60.0° |
| C4 | N1 | C28 | C37 | 69.7° | 60.0° |
| N8 | N1 | C4 | N3 | 179.7° | 180.0° |
| N8 | N1 | C4 | C5 | 0.5° | 0.2° |
| N1 | N8 | C9 | C5 | 0.1° | 0.2° |
| N1 | N8 | C9 | C11 | 179.4° | 180.0° |
| N8 | N1 | C28 | C29 | 3.0° | 0.0° |
| N8 | N1 | C28 | C33 | 122.3° | 120.0° |
| N8 | N1 | C28 | C37 | 116.9° | 120.0° |
| C28 | N1 | C4 | N3 | 5.8° | 0.0° |
| C28 | N1 | C4 | C5 | 174.0° | 179.8° |
| C28 | N1 | N8 | C9 | 174.2° | 180.0° |
| N1 | C28 | C29 | C33 | 123.8° | 120.0° |
| N1 | C28 | C29 | C37 | 123.5° | 120.0° |
| N1 | C28 | C33 | C37 | 124.2° | 120.0° |
| N1 | C28 | C29 | H291 | 179.9° | 180.0° |
| N1 | C28 | C29 | H292 | 54.7° | 59.9° |
| N1 | C28 | C29 | H293 | 54.7° | 60.0° |
| N1 | C28 | C33 | H331 | 180.0° | 60.0° |
| N1 | C28 | C33 | H332 | 54.7° | 60.1° |
| N1 | C28 | C33 | H333 | 54.7° | 180.0° |
| N1 | C28 | C37 | H371 | 179.9° | 59.9° |
| N1 | C28 | C37 | H372 | 54.7° | 180.0° |
| N1 | C28 | C37 | H373 | 54.7° | 60.0° |
| N3 | C2 | N7 | HC2 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.3° | 0.3° |
| N3 | C2 | N7 | C6 | 0.4° | 0.1° |
| N7 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | N7 | C6 | C5 | 0.1° | 0.2° |
| C2 | N7 | C6 | N10 | 179.6° | 180.0° |
| HC2 | C2 | N3 | C4 | 179.5° | 180.0° |
| HC2 | C2 | N7 | C6 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.5° |
| N3 | C4 | C5 | C9 | 179.6° | 179.8° |
| C4 | C5 | C6 | C9 | 179.5° | 179.0° |
| C4 | C5 | C6 | N7 | 0.1° | 0.5° |
| C4 | C5 | C6 | N10 | 179.4° | 179.7° |
| C4 | C5 | C9 | N8 | 0.4° | 0.4° |
| C4 | C5 | C9 | C11 | 178.9° | 179.9° |
| C5 | C6 | N7 | N10 | 179.5° | 179.8° |
| C6 | C5 | C9 | N8 | 180.0° | 179.5° |
| C6 | C5 | C9 | C11 | 0.6° | 0.7° |
| C5 | C6 | N10 | H101 | 180.0° | 164.2° |
| C5 | C6 | N10 | H102 | 54.8° | 15.9° |
| C9 | C5 | C6 | N7 | 179.4° | 179.5° |
| C9 | C5 | C6 | N10 | 1.1° | 0.7° |
| C5 | C9 | N8 | C11 | 179.5° | 179.8° |
| C5 | C9 | C11 | C12 | 56.7° | 44.6° |
| C5 | C9 | C11 | C16 | 123.8° | 135.4° |
| N7 | C6 | N10 | H101 | 0.4° | 15.6° |
| N7 | C6 | N10 | H102 | 124.8° | 164.3° |
| C6 | N10 | H101 | H102 | 125.2° | 179.9° |
| N8 | C9 | C11 | C12 | 122.6° | 135.1° |
| N8 | C9 | C11 | C16 | 56.9° | 44.8° |
| C9 | C11 | C12 | C16 | 179.5° | 179.9° |
| C9 | C11 | C12 | C13 | 179.5° | 180.0° |
| C9 | C11 | C12 | HC12 | 0.6° | 0.0° |
| C9 | C11 | C16 | C15 | 179.4° | 179.8° |
| C9 | C11 | C16 | HC16 | 0.7° | 0.0° |
| C11 | C12 | C13 | HC12 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | HC13 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.3° |
| C12 | C11 | C16 | HC16 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.0° | 0.0° |
| C16 | C11 | C12 | HC12 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.5° |
| C11 | C16 | C15 | HC16 | 179.9° | 179.7° |
| C11 | C16 | C15 | HC15 | 180.0° | 179.9° |
| C12 | C13 | C14 | HC13 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C12 | C13 | C14 | C24 | 179.9° | 180.0° |
| HC12 | C12 | C13 | C14 | 180.0° | 180.0° |
| HC12 | C12 | C13 | HC13 | 0.1° | 0.0° |
| C13 | C14 | C15 | C24 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.1° | 0.5° |
| C13 | C14 | C15 | HC15 | 179.8° | 180.0° |
| C13 | C14 | C24 | H241 | 180.0° | 89.9° |
| C13 | C14 | C24 | H242 | 54.8° | 150.0° |
| C13 | C14 | C24 | H243 | 54.7° | 30.1° |
| HC13 | C13 | C14 | C15 | 179.8° | 179.8° |
| HC13 | C13 | C14 | C24 | 0.2° | 0.0° |
| C14 | C15 | C16 | HC15 | 179.9° | 179.5° |
| C14 | C15 | C16 | HC16 | 179.9° | 179.8° |
| C15 | C14 | C24 | H241 | 0.0° | 90.3° |
| C15 | C14 | C24 | H242 | 125.2° | 29.8° |
| C15 | C14 | C24 | H243 | 125.3° | 149.7° |
| C24 | C14 | C15 | C16 | 179.9° | 179.7° |
| C24 | C14 | C15 | HC15 | 0.2° | 0.2° |
| C14 | C24 | H241 | H242 | 125.2° | 120.0° |
| C14 | C24 | H241 | H243 | 125.3° | 120.0° |
| C14 | C24 | H242 | H243 | 114.3° | 120.0° |
| HC15 | C15 | C16 | HC16 | 0.0° | 0.2° |
| H241 | C24 | H242 | H243 | 114.4° | 119.9° |
| C29 | C28 | C33 | C37 | 112.5° | 120.0° |
| C28 | C29 | H291 | H292 | 125.2° | 120.1° |
| C28 | C29 | H291 | H293 | 125.3° | 120.0° |
| C28 | C29 | H292 | H293 | 116.9° | 120.0° |
| C29 | C28 | C33 | H331 | 56.7° | 60.0° |
| C29 | C28 | C33 | H332 | 178.0° | 179.9° |
| C29 | C28 | C33 | H333 | 68.7° | 60.0° |
| C29 | C28 | C37 | H371 | 56.6° | 60.1° |
| C29 | C28 | C37 | H372 | 68.8° | 60.0° |
| C29 | C28 | C37 | H373 | 178.2° | 180.0° |
| C33 | C28 | C29 | H291 | 56.1° | 60.0° |
| C33 | C28 | C29 | H292 | 69.1° | 179.9° |
| C33 | C28 | C29 | H293 | 178.5° | 60.0° |
| C28 | C33 | H331 | H332 | 125.3° | 120.0° |
| C28 | C33 | H331 | H333 | 125.3° | 120.0° |
| C28 | C33 | H332 | H333 | 116.7° | 120.0° |
| C33 | C28 | C37 | H371 | 55.3° | 180.0° |
| C33 | C28 | C37 | H372 | 179.3° | 60.0° |
| C33 | C28 | C37 | H373 | 69.9° | 60.1° |
| C37 | C28 | C29 | H291 | 56.5° | 60.0° |
| C37 | C28 | C29 | H292 | 178.2° | 60.1° |
| C37 | C28 | C29 | H293 | 68.8° | 180.0° |
| C37 | C28 | C33 | H331 | 55.8° | 180.0° |
| C37 | C28 | C33 | H332 | 69.5° | 60.0° |
| C37 | C28 | C33 | H333 | 178.9° | 60.0° |
| C28 | C37 | H371 | H372 | 125.3° | 120.0° |
| C28 | C37 | H371 | H373 | 125.2° | 119.9° |
| C28 | C37 | H372 | H373 | 116.9° | 120.0° |
| H291 | C29 | H292 | H293 | 117.1° | 120.0° |
| H331 | C33 | H332 | H333 | 116.6° | 120.0° |
| H371 | C37 | H372 | H373 | 117.0° | 120.0° |
