2PY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N5 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| N3 | C19 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C8 | C3 | sing | 1.41Å | 1.46Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.35Å | 1.43Å | |
| C10 | C15 | sing | 1.46Å | 1.43Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.50Å | 1.42Å | |
| C13 | C17 | doub | 1.33Å | 1.44Å | |
| C13 | C14 | sing | 1.44Å | 1.47Å | |
| C15 | C14 | doub | 1.35Å | 1.42Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.47Å | 1.39Å | |
| C17 | C25 | sing | 1.47Å | 1.53Å | |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C1 | sing | 1.44Å | 1.52Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | O1 | sing | 1.37Å | 1.40Å | |
| C24 | O1 | sing | 1.42Å | 1.42Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| C11 | C12 | sing | 1.50Å | 1.40Å | |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | N2 | sing | 1.48Å | 1.39Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | C16 | doub | 1.30Å | 1.37Å | |
| C16 | H16 | sing | 1.10Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C23 | N4 | sing | 1.47Å | 1.48Å | |
| C23 | C25 | sing | 1.55Å | 1.56Å | |
| C23 | H23 | sing | 1.10Å | 1.10Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| N4 | HN41 | sing | 0.99Å | 1.00Å | |
| N4 | HN42 | sing | 0.99Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | N1 | C8 | 110.7° | 103.3° |
| N1 | N5 | C4 | 112.7° | 114.2° |
| N1 | N5 | HN5 | 123.7° | 118.2° |
| N1 | C8 | C3 | 105.8° | 112.9° |
| N1 | C8 | H8 | 127.1° | 118.7° |
| C18 | N3 | C19 | 119.6° | 116.3° |
| N3 | C18 | C22 | 122.4° | 123.5° |
| N3 | C18 | H18 | 118.8° | 114.9° |
| N3 | C19 | C20 | 123.3° | 124.1° |
| N3 | C19 | H19 | 118.3° | 114.4° |
| C5 | C4 | N5 | 136.2° | 131.7° |
| C5 | C4 | C3 | 120.0° | 123.0° |
| C4 | C5 | C6 | 119.9° | 117.0° |
| C4 | C5 | H5 | 120.0° | 121.7° |
| N5 | C4 | C3 | 103.8° | 105.3° |
| C4 | N5 | HN5 | 123.7° | 127.6° |
| C4 | C3 | C8 | 107.0° | 104.3° |
| C4 | C3 | C2 | 119.7° | 119.4° |
| C6 | C5 | H5 | 120.1° | 121.3° |
| C5 | C6 | C1 | 122.2° | 121.3° |
| C5 | C6 | H6 | 118.9° | 118.4° |
| C1 | C6 | H6 | 118.9° | 120.2° |
| C6 | C1 | C20 | 119.8° | 119.7° |
| C6 | C1 | C2 | 117.1° | 120.6° |
| C3 | C8 | H8 | 127.1° | 128.4° |
| C8 | C3 | C2 | 133.3° | 136.3° |
| C11 | C10 | C15 | 120.6° | 121.0° |
| C11 | C10 | H10 | 119.7° | 121.1° |
| C10 | C11 | C12 | 119.2° | 119.6° |
| C10 | C11 | H11 | 120.4° | 120.4° |
| C15 | C10 | H10 | 119.7° | 117.9° |
| C10 | C15 | C14 | 120.2° | 121.3° |
| C10 | C15 | H15 | 119.9° | 117.7° |
| C12 | C13 | C17 | 106.3° | 111.8° |
| C12 | C13 | C14 | 119.0° | 118.0° |
| C13 | C12 | C11 | 122.2° | 111.7° |
| C13 | C12 | N2 | 108.2° | 104.3° |
| C13 | C12 | H12 | 146.3° | 110.2° |
| C17 | C13 | C14 | 134.8° | 129.7° |
| C13 | C17 | C16 | 107.0° | 100.8° |
| C13 | C17 | C25 | 126.2° | 133.8° |
| C13 | C14 | C15 | 118.9° | 118.5° |
| C13 | C14 | H14 | 120.6° | 120.2° |
| C14 | C15 | H15 | 119.9° | 120.8° |
| C15 | C14 | H14 | 120.5° | 121.2° |
| C16 | C17 | C25 | 126.8° | 124.4° |
| C17 | C16 | N2 | 109.8° | 118.9° |
| C17 | C16 | H16 | 125.1° | 118.5° |
| C17 | C25 | C23 | 116.6° | 114.7° |
| C17 | C25 | H251 | 107.2° | 108.1° |
| C17 | C25 | H252 | 105.5° | 109.6° |
| C19 | C20 | C1 | 120.8° | 121.1° |
| C19 | C20 | C21 | 116.4° | 117.9° |
| C20 | C19 | H19 | 118.3° | 121.5° |
| C1 | C20 | C21 | 122.8° | 121.0° |
| C20 | C1 | C2 | 123.1° | 119.6° |
| C20 | C21 | C22 | 120.7° | 119.2° |
| C20 | C21 | H21 | 119.7° | 120.6° |
| C22 | C21 | H21 | 119.6° | 120.2° |
| C21 | C22 | C18 | 117.6° | 118.9° |
| C21 | C22 | O1 | 128.5° | 120.6° |
| C18 | C22 | O1 | 113.9° | 120.5° |
| C22 | C18 | H18 | 118.8° | 121.5° |
| C22 | O1 | C24 | 123.3° | 116.9° |
| O1 | C24 | C23 | 105.5° | 110.5° |
| O1 | C24 | H241 | 110.8° | 108.6° |
| O1 | C24 | H242 | 111.7° | 107.2° |
| C23 | C24 | H241 | 110.8° | 111.3° |
| C23 | C24 | H242 | 111.7° | 110.7° |
| C24 | C23 | N4 | 107.9° | 108.3° |
| C24 | C23 | C25 | 114.1° | 113.2° |
| C24 | C23 | H23 | 107.8° | 109.1° |
| H241 | C24 | H242 | 106.4° | 108.3° |
| C1 | C2 | C3 | 121.1° | 118.7° |
| C1 | C2 | H2 | 119.5° | 121.0° |
| C3 | C2 | H2 | 119.5° | 120.3° |
| C12 | C11 | H11 | 120.4° | 119.9° |
| C11 | C12 | N2 | 129.6° | 114.6° |
| C11 | C12 | H12 | 24.1° | 108.1° |
| N2 | C12 | H12 | 105.5° | 107.9° |
| C12 | N2 | C16 | 108.7° | 102.9° |
| N2 | C16 | H16 | 125.1° | 122.5° |
| N4 | C23 | C25 | 110.6° | 109.1° |
| N4 | C23 | H23 | 111.6° | 108.7° |
| C23 | N4 | HN41 | 109.5° | 117.8° |
| C23 | N4 | HN42 | 109.4° | 117.8° |
| C25 | C23 | H23 | 104.9° | 108.4° |
| C23 | C25 | H251 | 107.2° | 109.0° |
| C23 | C25 | H252 | 105.6° | 109.1° |
| H251 | C25 | H252 | 115.2° | 106.0° |
| HN41 | N4 | HN42 | 109.5° | 123.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N5 | C4 | C5 | 180.0° | 179.9° |
| N1 | N5 | C4 | HN5 | 180.0° | 180.0° |
| N1 | N5 | C4 | C3 | 0.0° | 0.0° |
| N5 | N1 | C8 | C3 | 0.1° | 0.0° |
| N5 | N1 | C8 | H8 | 179.9° | 180.0° |
| C8 | N1 | N5 | C4 | 0.0° | 0.0° |
| N1 | C8 | C3 | C4 | 0.1° | 0.0° |
| N1 | C8 | C3 | H8 | 180.0° | 179.9° |
| N1 | C8 | C3 | C2 | 179.9° | 180.0° |
| C8 | N1 | N5 | HN5 | 180.0° | 180.0° |
| C18 | N3 | C19 | C20 | 0.2° | 0.0° |
| N3 | C18 | C22 | C21 | 0.0° | 0.0° |
| N3 | C18 | C22 | H18 | 180.0° | 179.9° |
| N3 | C18 | C22 | O1 | 179.3° | 179.9° |
| C18 | N3 | C19 | H19 | 179.8° | 179.9° |
| N3 | C19 | C20 | H19 | 180.0° | 179.9° |
| N3 | C19 | C20 | C1 | 179.2° | 179.8° |
| N3 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | N3 | C18 | C22 | 0.1° | 0.0° |
| C19 | N3 | C18 | H18 | 179.9° | 179.9° |
| C5 | C4 | N5 | C3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | N5 | HN5 | 0.1° | 0.1° |
| N5 | C4 | C5 | C6 | 179.9° | 180.0° |
| N5 | C4 | C5 | H5 | 0.1° | 0.1° |
| N5 | C4 | C3 | C8 | 0.1° | 0.0° |
| N5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | C2 | 179.8° | 179.9° |
| C4 | C3 | C8 | H8 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | N5 | HN5 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C20 | 179.1° | 179.9° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| H5 | C5 | C6 | C1 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C6 | C1 | C20 | C19 | 32.0° | 30.1° |
| C6 | C1 | C20 | C2 | 179.1° | 179.9° |
| C6 | C1 | C20 | C21 | 147.0° | 150.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| H6 | C6 | C1 | C20 | 0.9° | 0.0° |
| H6 | C6 | C1 | C2 | 180.0° | 179.9° |
| C8 | C3 | C2 | C1 | 179.8° | 180.0° |
| C8 | C3 | C2 | H2 | 0.2° | 0.1° |
| H8 | C8 | C3 | C2 | 0.1° | 0.1° |
| C11 | C10 | C15 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 25.6° |
| C11 | C10 | C15 | C14 | 0.1° | 13.3° |
| C11 | C10 | C15 | H15 | 179.9° | 170.7° |
| C10 | C11 | C12 | H11 | 180.0° | 176.3° |
| C10 | C11 | C12 | N2 | 179.9° | 143.9° |
| C10 | C11 | C12 | H12 | 179.3° | 95.8° |
| C10 | C15 | C14 | C13 | 0.0° | 1.9° |
| C10 | C15 | C14 | H15 | 180.0° | 175.9° |
| C15 | C10 | C11 | C12 | 0.1° | 2.2° |
| C15 | C10 | C11 | H11 | 179.9° | 178.5° |
| C10 | C15 | C14 | H14 | 180.0° | 173.9° |
| H10 | C10 | C15 | C14 | 179.8° | 166.8° |
| H10 | C10 | C15 | H15 | 0.1° | 9.2° |
| H10 | C10 | C11 | C12 | 179.8° | 177.7° |
| H10 | C10 | C11 | H11 | 0.2° | 1.4° |
| C12 | C13 | C17 | C14 | 179.9° | 171.6° |
| C12 | C13 | C14 | C15 | 0.1° | 23.7° |
| C12 | C13 | C17 | C16 | 0.2° | 8.0° |
| C12 | C13 | C17 | C25 | 179.6° | 176.6° |
| C13 | C12 | C11 | N2 | 179.9° | 118.4° |
| C13 | C12 | C11 | H12 | 179.3° | 121.4° |
| C13 | C12 | C11 | H11 | 180.0° | 158.2° |
| C13 | C12 | N2 | H12 | 179.7° | 117.1° |
| C12 | C13 | C14 | H14 | 179.9° | 160.4° |
| C13 | C12 | N2 | C16 | 0.1° | 10.1° |
| C17 | C13 | C14 | C15 | 179.7° | 147.5° |
| C13 | C17 | C16 | C25 | 179.8° | 170.0° |
| C17 | C13 | C12 | C11 | 179.8° | 136.3° |
| C17 | C13 | C12 | N2 | 0.2° | 12.0° |
| C17 | C13 | C12 | H12 | 179.7° | 103.5° |
| C17 | C13 | C14 | H14 | 0.3° | 28.4° |
| C13 | C17 | C16 | N2 | 0.1° | 1.0° |
| C13 | C17 | C16 | H16 | 179.9° | 175.1° |
| C13 | C17 | C25 | C23 | 99.1° | 108.1° |
| C13 | C17 | C25 | H251 | 140.9° | 13.6° |
| C13 | C17 | C25 | H252 | 17.6° | 128.7° |
| C13 | C14 | C15 | H14 | 180.0° | 175.8° |
| C13 | C14 | C15 | H15 | 180.0° | 177.8° |
| C14 | C13 | C17 | C16 | 180.0° | 163.6° |
| C14 | C13 | C17 | C25 | 0.2° | 5.0° |
| C14 | C13 | C12 | C11 | 0.1° | 36.4° |
| C14 | C13 | C12 | N2 | 179.9° | 160.7° |
| C14 | C13 | C12 | H12 | 0.4° | 83.8° |
| H15 | C15 | C14 | H14 | 0.0° | 2.0° |
| C17 | C16 | N2 | C12 | 0.0° | 6.3° |
| C17 | C16 | N2 | H16 | 180.0° | 175.9° |
| C16 | C17 | C25 | C23 | 80.6° | 58.2° |
| C16 | C17 | C25 | H251 | 39.4° | 180.0° |
| C16 | C17 | C25 | H252 | 162.6° | 64.9° |
| C17 | C25 | C23 | C24 | 77.3° | 61.2° |
| C25 | C17 | C16 | N2 | 179.7° | 171.0° |
| C25 | C17 | C16 | H16 | 0.3° | 5.1° |
| C17 | C25 | C23 | N4 | 44.5° | 178.2° |
| C17 | C25 | C23 | H251 | 120.0° | 121.3° |
| C17 | C25 | C23 | H252 | 116.7° | 123.4° |
| C17 | C25 | C23 | H23 | 164.9° | 60.0° |
| C17 | C25 | H251 | H252 | 117.0° | 117.5° |
| C19 | C20 | C1 | C21 | 179.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C19 | C20 | C1 | C2 | 148.9° | 149.9° |
| C1 | C20 | C21 | C22 | 179.1° | 179.9° |
| C1 | C20 | C21 | H21 | 0.9° | 0.1° |
| C20 | C1 | C2 | C3 | 179.1° | 180.0° |
| C20 | C1 | C2 | H2 | 0.8° | 0.1° |
| C1 | C20 | C19 | H19 | 0.8° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C18 | 0.0° | 0.0° |
| C20 | C21 | C22 | O1 | 179.1° | 179.9° |
| C21 | C20 | C1 | C2 | 32.1° | 29.9° |
| C21 | C20 | C19 | H19 | 179.8° | 179.9° |
| C21 | C22 | C18 | O1 | 179.3° | 179.8° |
| C21 | C22 | O1 | C24 | 0.3° | 150.0° |
| C21 | C22 | C18 | H18 | 180.0° | 179.9° |
| H21 | C21 | C22 | C18 | 180.0° | 180.0° |
| H21 | C21 | C22 | O1 | 0.9° | 0.1° |
| C18 | C22 | O1 | C24 | 179.5° | 29.8° |
| C22 | O1 | C24 | C23 | 178.4° | 152.4° |
| C22 | O1 | C24 | H241 | 61.6° | 30.0° |
| C22 | O1 | C24 | H242 | 56.9° | 86.9° |
| O1 | C22 | C18 | H18 | 0.7° | 0.1° |
| O1 | C24 | C23 | H241 | 120.0° | 120.8° |
| O1 | C24 | C23 | H242 | 121.5° | 118.6° |
| O1 | C24 | H241 | H242 | 121.7° | 116.2° |
| O1 | C24 | C23 | N4 | 49.8° | 60.2° |
| O1 | C24 | C23 | C25 | 73.5° | 60.8° |
| O1 | C24 | C23 | H23 | 170.4° | 178.3° |
| C23 | C24 | H241 | H242 | 121.6° | 122.0° |
| C24 | C23 | N4 | C25 | 125.4° | 123.5° |
| C24 | C23 | N4 | H23 | 118.2° | 118.4° |
| C24 | C23 | C25 | H23 | 117.8° | 121.2° |
| C24 | C23 | C25 | H251 | 162.7° | 60.1° |
| C24 | C23 | C25 | H252 | 39.4° | 175.4° |
| C24 | C23 | N4 | HN41 | 72.3° | 61.5° |
| C24 | C23 | N4 | HN42 | 167.7° | 105.1° |
| H241 | C24 | C23 | N4 | 169.8° | 179.0° |
| H241 | C24 | C23 | C25 | 46.5° | 60.0° |
| H241 | C24 | C23 | H23 | 69.6° | 60.9° |
| H242 | C24 | C23 | N4 | 71.7° | 58.4° |
| H242 | C24 | C23 | C25 | 165.0° | 179.5° |
| H242 | C24 | C23 | H23 | 48.9° | 59.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C11 | C12 | N2 | H12 | 0.3° | 120.4° |
| C11 | C12 | N2 | C16 | 179.8° | 132.6° |
| H11 | C11 | C12 | N2 | 0.1° | 39.8° |
| H11 | C11 | C12 | H12 | 0.7° | 80.5° |
| C12 | N2 | C16 | H16 | 180.0° | 177.8° |
| H12 | C12 | N2 | C16 | 179.9° | 107.0° |
| N4 | C23 | C25 | H23 | 120.4° | 118.2° |
| N4 | C23 | C25 | H251 | 75.5° | 60.5° |
| N4 | C23 | C25 | H252 | 161.2° | 54.8° |
| C23 | N4 | HN41 | HN42 | 120.0° | 165.8° |
| C23 | C25 | H251 | H252 | 117.1° | 117.3° |
| C25 | C23 | N4 | HN41 | 53.1° | 62.1° |
| C25 | C23 | N4 | HN42 | 66.9° | 131.4° |
| H23 | C23 | C25 | H251 | 44.9° | 178.7° |
| H23 | C23 | C25 | H252 | 78.4° | 63.4° |
| H23 | C23 | N4 | HN41 | 169.5° | 179.9° |
| H23 | C23 | N4 | HN42 | 49.5° | 13.4° |
