PY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.46Å | 1.50Å | Aromatic |
| C1 | C5 | doub | 1.37Å | 1.41Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.54Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | C10 | sing | 1.48Å | 1.48Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C8 | C21 | doub | 1.42Å | 1.49Å | Aromatic |
| C8 | C25 | sing | 1.39Å | 1.46Å | Aromatic |
| C10 | N12 | doub | 1.33Å | 1.41Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.41Å | 1.49Å | Aromatic |
| C21 | C28 | sing | 1.40Å | 1.47Å | Aromatic |
| C22 | N23 | doub | 1.34Å | 1.41Å | Aromatic |
| C22 | C31 | sing | 1.41Å | 1.44Å | Aromatic |
| N23 | C24 | sing | 1.31Å | 1.36Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.36Å | 1.45Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | doub | 1.36Å | 1.43Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 105.3° | 106.6° |
| C2 | C1 | C8 | 129.3° | 126.7° |
| C1 | C2 | N3 | 109.3° | 107.0° |
| C1 | C2 | C10 | 129.4° | 126.5° |
| C5 | C1 | C8 | 125.4° | 126.7° |
| C1 | C5 | N4 | 106.4° | 108.1° |
| C1 | C5 | H5 | 127.3° | 126.0° |
| C1 | C8 | C21 | 124.2° | 121.1° |
| C1 | C8 | C25 | 116.8° | 121.1° |
| N3 | C2 | C10 | 121.3° | 126.5° |
| C2 | N3 | N4 | 105.4° | 108.8° |
| C2 | C10 | N12 | 114.7° | 119.8° |
| C2 | C10 | C16 | 125.5° | 119.7° |
| N3 | N4 | C5 | 113.6° | 109.5° |
| N3 | N4 | HN4 | 123.2° | 125.2° |
| C5 | N4 | HN4 | 123.3° | 125.3° |
| N4 | C5 | H5 | 126.3° | 126.0° |
| C21 | C8 | C25 | 118.9° | 117.8° |
| C8 | C21 | C22 | 116.8° | 118.9° |
| C8 | C21 | C28 | 127.1° | 121.3° |
| C8 | C25 | C24 | 120.7° | 119.6° |
| C8 | C25 | H25 | 121.0° | 120.2° |
| N12 | C10 | C16 | 119.8° | 120.5° |
| C10 | N12 | C13 | 125.4° | 121.6° |
| C10 | C16 | C15 | 115.4° | 119.1° |
| C10 | C16 | H16 | 123.3° | 120.5° |
| N12 | C13 | C14 | 118.1° | 120.9° |
| N12 | C13 | H13 | 118.0° | 119.6° |
| C14 | C13 | H13 | 123.9° | 119.5° |
| C13 | C14 | C15 | 119.6° | 119.4° |
| C13 | C14 | H14 | 118.6° | 120.4° |
| C15 | C14 | H14 | 121.8° | 120.3° |
| C14 | C15 | C16 | 121.7° | 118.5° |
| C14 | C15 | H15 | 120.5° | 120.7° |
| C16 | C15 | H15 | 117.8° | 120.7° |
| C15 | C16 | H16 | 121.4° | 120.5° |
| C22 | C21 | C28 | 116.2° | 119.8° |
| C21 | C22 | N23 | 119.2° | 120.0° |
| C21 | C22 | C31 | 120.5° | 119.1° |
| C21 | C28 | C29 | 121.6° | 119.6° |
| C21 | C28 | H28 | 120.1° | 120.2° |
| N23 | C22 | C31 | 120.3° | 120.9° |
| C22 | N23 | C24 | 124.6° | 121.8° |
| C22 | C31 | C30 | 121.4° | 119.7° |
| C22 | C31 | H31 | 119.7° | 120.2° |
| N23 | C24 | C25 | 119.8° | 121.9° |
| N23 | C24 | H24 | 117.8° | 119.1° |
| C25 | C24 | H24 | 122.4° | 119.0° |
| C24 | C25 | H25 | 118.3° | 120.2° |
| C29 | C28 | H28 | 118.3° | 120.2° |
| C28 | C29 | C30 | 120.4° | 120.8° |
| C28 | C29 | H29 | 120.7° | 119.6° |
| C30 | C29 | H29 | 118.9° | 119.6° |
| C29 | C30 | C31 | 119.9° | 121.1° |
| C29 | C30 | H30 | 119.8° | 119.5° |
| C31 | C30 | H30 | 120.3° | 119.4° |
| C30 | C31 | H31 | 118.9° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C8 | 179.6° | 180.0° |
| C1 | C2 | N3 | C10 | 179.4° | 179.8° |
| C1 | C2 | N3 | N4 | 0.1° | 0.4° |
| C2 | C1 | C5 | N4 | 0.2° | 0.0° |
| C2 | C1 | C5 | H5 | 179.8° | 179.9° |
| C2 | C1 | C8 | C21 | 127.4° | 59.7° |
| C2 | C1 | C8 | C25 | 51.4° | 120.0° |
| C1 | C2 | C10 | N12 | 138.9° | 30.2° |
| C1 | C2 | C10 | C16 | 39.5° | 150.0° |
| C5 | C1 | C2 | N3 | 0.2° | 0.2° |
| C5 | C1 | C2 | C10 | 179.2° | 179.9° |
| C1 | C5 | N4 | N3 | 0.2° | 0.2° |
| C1 | C5 | N4 | H5 | 180.0° | 179.9° |
| C1 | C5 | N4 | HN4 | 179.7° | 179.9° |
| C5 | C1 | C8 | C21 | 53.1° | 120.4° |
| C5 | C1 | C8 | C25 | 128.1° | 60.0° |
| C8 | C1 | C2 | N3 | 179.8° | 179.7° |
| C8 | C1 | C2 | C10 | 0.4° | 0.1° |
| C8 | C1 | C5 | N4 | 179.9° | 180.0° |
| C8 | C1 | C5 | H5 | 0.1° | 0.1° |
| C1 | C8 | C21 | C25 | 178.8° | 179.6° |
| C1 | C8 | C21 | C22 | 179.9° | 179.7° |
| C1 | C8 | C21 | C28 | 1.9° | 0.7° |
| C1 | C8 | C25 | C24 | 179.7° | 180.0° |
| C1 | C8 | C25 | H25 | 0.3° | 0.1° |
| C2 | N3 | N4 | C5 | 0.1° | 0.4° |
| C2 | N3 | N4 | HN4 | 179.9° | 179.8° |
| N3 | C2 | C10 | N12 | 40.4° | 150.0° |
| N3 | C2 | C10 | C16 | 141.2° | 29.8° |
| C10 | C2 | N3 | N4 | 179.4° | 179.8° |
| C2 | C10 | N12 | C16 | 178.6° | 179.8° |
| C2 | C10 | N12 | C13 | 178.8° | 179.7° |
| C2 | C10 | C16 | C15 | 178.6° | 180.0° |
| C2 | C10 | C16 | H16 | 1.4° | 0.0° |
| N3 | N4 | C5 | HN4 | 180.0° | 179.8° |
| N3 | N4 | C5 | H5 | 179.8° | 179.8° |
| HN4 | N4 | C5 | H5 | 0.3° | 0.0° |
| C8 | C21 | C22 | C28 | 178.4° | 179.0° |
| C8 | C21 | C22 | N23 | 1.5° | 0.7° |
| C8 | C21 | C22 | C31 | 179.8° | 179.6° |
| C21 | C8 | C25 | C24 | 0.8° | 0.3° |
| C21 | C8 | C25 | H25 | 179.2° | 179.7° |
| C8 | C21 | C28 | C29 | 179.2° | 179.6° |
| C8 | C21 | C28 | H28 | 0.8° | 0.7° |
| C25 | C8 | C21 | C22 | 1.1° | 0.7° |
| C25 | C8 | C21 | C28 | 179.4° | 179.6° |
| C8 | C25 | C24 | N23 | 0.8° | 0.0° |
| C8 | C25 | C24 | H25 | 180.0° | 179.9° |
| C8 | C25 | C24 | H24 | 179.2° | 180.0° |
| C10 | N12 | C13 | C14 | 0.2° | 0.5° |
| C10 | N12 | C13 | H13 | 179.8° | 179.7° |
| N12 | C10 | C16 | C15 | 0.2° | 0.2° |
| N12 | C10 | C16 | H16 | 179.8° | 179.8° |
| C16 | C10 | N12 | C13 | 0.3° | 0.5° |
| C10 | C16 | C15 | C14 | 0.1° | 0.0° |
| C10 | C16 | C15 | H16 | 180.0° | 179.9° |
| C10 | C16 | C15 | H15 | 180.0° | 180.0° |
| N12 | C13 | C14 | H13 | 180.0° | 179.8° |
| N12 | C13 | C14 | C15 | 0.1° | 0.3° |
| N12 | C13 | C14 | H14 | 179.9° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| H13 | C13 | C14 | C15 | 180.0° | 179.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| H14 | C14 | C15 | C16 | 180.0° | 180.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C21 | C22 | N23 | C31 | 178.7° | 179.6° |
| C21 | C22 | N23 | C24 | 1.6° | 0.4° |
| C22 | C21 | C28 | C29 | 1.0° | 0.7° |
| C22 | C21 | C28 | H28 | 179.0° | 179.7° |
| C21 | C22 | C31 | C30 | 1.4° | 0.3° |
| C21 | C22 | C31 | H31 | 178.6° | 179.6° |
| C28 | C21 | C22 | N23 | 179.9° | 179.7° |
| C28 | C21 | C22 | C31 | 1.4° | 0.7° |
| C21 | C28 | C29 | H28 | 180.0° | 179.6° |
| C21 | C28 | C29 | C30 | 0.5° | 0.4° |
| C21 | C28 | C29 | H29 | 179.5° | 179.7° |
| C22 | N23 | C24 | C25 | 1.2° | 0.0° |
| C22 | N23 | C24 | H24 | 178.8° | 180.0° |
| N23 | C22 | C31 | C30 | 179.9° | 179.9° |
| N23 | C22 | C31 | H31 | 0.1° | 0.0° |
| C31 | C22 | N23 | C24 | 179.7° | 180.0° |
| C22 | C31 | C30 | C29 | 0.8° | 0.0° |
| C22 | C31 | C30 | H31 | 180.0° | 179.9° |
| C22 | C31 | C30 | H30 | 179.2° | 180.0° |
| N23 | C24 | C25 | H24 | 180.0° | 180.0° |
| N23 | C24 | C25 | H25 | 179.2° | 179.9° |
| H24 | C24 | C25 | H25 | 0.9° | 0.1° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.4° | 0.0° |
| C28 | C29 | C30 | H30 | 179.6° | 180.0° |
| H28 | C28 | C29 | C30 | 179.5° | 180.0° |
| H28 | C28 | C29 | H29 | 0.5° | 0.1° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | H31 | 179.2° | 180.0° |
| H29 | C29 | C30 | C31 | 179.6° | 179.9° |
| H29 | C29 | C30 | H30 | 0.4° | 0.0° |
| H30 | C30 | C31 | H31 | 0.8° | 0.0° |
