P3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C24 | sing | 1.48Å | 1.49Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | N11 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | C14 | sing | 1.48Å | 1.51Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | O1 | sing | 1.36Å | 1.42Å | |
| C15 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C24 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | N26 | doub | 1.32Å | 1.37Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N26 | C27 | sing | 1.32Å | 1.37Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C28 | C33 | sing | 1.48Å | 1.48Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C33 | O34 | doub | 1.22Å | 1.24Å | |
| C33 | N35 | sing | 1.35Å | 1.41Å | |
| N35 | C41 | sing | 1.46Å | 1.48Å | |
| N35 | C45 | sing | 1.46Å | 1.48Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H453 | sing | 1.09Å | 1.10Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 121.7° | 121.9° |
| N1 | C6 | C5 | 120.9° | 120.0° |
| N1 | C6 | N11 | 126.7° | 132.8° |
| N1 | C2 | C3 | 121.3° | 121.4° |
| N1 | C2 | H2 | 119.3° | 119.3° |
| C3 | C2 | H2 | 119.4° | 119.3° |
| C2 | C3 | C4 | 117.1° | 119.1° |
| C2 | C3 | C24 | 120.9° | 120.5° |
| C4 | C3 | C24 | 122.1° | 120.4° |
| C3 | C4 | C5 | 120.3° | 118.0° |
| C3 | C4 | H4 | 119.9° | 121.1° |
| C3 | C24 | C25 | 122.8° | 120.5° |
| C3 | C24 | C29 | 119.9° | 120.5° |
| C5 | C4 | H4 | 119.8° | 121.0° |
| C4 | C5 | C9 | 133.5° | 134.1° |
| C4 | C5 | C6 | 118.8° | 119.7° |
| C9 | C5 | C6 | 107.8° | 106.2° |
| C5 | C9 | C14 | 131.3° | 126.7° |
| C5 | C9 | C10 | 102.0° | 106.5° |
| C5 | C6 | N11 | 112.4° | 107.2° |
| C6 | N11 | C10 | 103.5° | 110.3° |
| C6 | N11 | H11 | 128.2° | 124.9° |
| C14 | C9 | C10 | 126.7° | 126.8° |
| C9 | C14 | C19 | 118.0° | 120.2° |
| C9 | C14 | C15 | 123.5° | 120.1° |
| C9 | C10 | N11 | 114.3° | 109.8° |
| C9 | C10 | H10 | 122.8° | 125.1° |
| N11 | C10 | H10 | 122.9° | 125.2° |
| C10 | N11 | H11 | 128.3° | 124.8° |
| C19 | C14 | C15 | 118.5° | 119.7° |
| C14 | C19 | C18 | 121.4° | 119.9° |
| C14 | C19 | H19 | 119.3° | 120.0° |
| C14 | C15 | O1 | 117.7° | 120.1° |
| C14 | C15 | C16 | 118.9° | 119.7° |
| O1 | C15 | C16 | 123.4° | 120.1° |
| C15 | O1 | C1 | 121.0° | 117.0° |
| C15 | C16 | C17 | 121.0° | 120.1° |
| C15 | C16 | H16 | 119.5° | 119.9° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.3° |
| C16 | C17 | H17 | 120.2° | 119.8° |
| C18 | C17 | H17 | 120.2° | 119.8° |
| C17 | C18 | C19 | 120.6° | 120.2° |
| C17 | C18 | H18 | 119.7° | 119.9° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C18 | C19 | H19 | 119.3° | 120.1° |
| O1 | C1 | H11A | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| O1 | C1 | H13 | 109.4° | 109.4° |
| C25 | C24 | C29 | 117.3° | 119.1° |
| C24 | C25 | N26 | 122.1° | 120.9° |
| C24 | C25 | H25 | 118.9° | 119.6° |
| C24 | C29 | C28 | 121.2° | 118.1° |
| C24 | C29 | H29 | 119.4° | 120.9° |
| N26 | C25 | H25 | 119.0° | 119.5° |
| C25 | N26 | C27 | 119.7° | 122.0° |
| N26 | C27 | C28 | 121.5° | 120.8° |
| N26 | C27 | H27 | 119.3° | 119.6° |
| C28 | C27 | H27 | 119.3° | 119.6° |
| C27 | C28 | C29 | 118.3° | 119.1° |
| C27 | C28 | C33 | 120.3° | 120.5° |
| C29 | C28 | C33 | 121.4° | 120.5° |
| C28 | C29 | H29 | 119.4° | 121.0° |
| C28 | C33 | O34 | 118.6° | 120.0° |
| C28 | C33 | N35 | 120.4° | 120.0° |
| O34 | C33 | N35 | 121.0° | 120.0° |
| C33 | N35 | C41 | 126.2° | 120.0° |
| C33 | N35 | C45 | 116.1° | 120.0° |
| C41 | N35 | C45 | 117.6° | 120.0° |
| N35 | C41 | H411 | 109.5° | 109.5° |
| N35 | C41 | H412 | 109.5° | 109.4° |
| N35 | C41 | H413 | 109.4° | 109.5° |
| N35 | C45 | H451 | 109.5° | 109.5° |
| N35 | C45 | H452 | 109.4° | 109.5° |
| N35 | C45 | H453 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H411 | C41 | H413 | 109.5° | 109.5° |
| H412 | C41 | H413 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.5° |
| H451 | C45 | H453 | 109.4° | 109.5° |
| H452 | C45 | H453 | 109.5° | 109.5° |
| H11A | C1 | H12 | 109.5° | 109.5° |
| H11A | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | C3 | 0.1° | 0.0° |
| C6 | N1 | C2 | H2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | C9 | 179.9° | 180.0° |
| N1 | C6 | C5 | N11 | 179.8° | 180.0° |
| N1 | C6 | N11 | C10 | 179.9° | 180.0° |
| N1 | C6 | N11 | H11 | 0.1° | 0.0° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.0° | 0.1° |
| N1 | C2 | C3 | C24 | 179.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | N11 | 179.9° | 180.0° |
| C2 | C3 | C4 | C24 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C24 | C25 | 134.9° | 180.0° |
| C2 | C3 | C24 | C29 | 45.2° | 0.3° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C24 | 0.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C24 | C25 | 45.6° | 0.0° |
| C4 | C3 | C24 | C29 | 134.3° | 179.7° |
| C24 | C3 | C4 | C5 | 179.6° | 180.0° |
| C24 | C3 | C4 | H4 | 0.3° | 0.1° |
| C3 | C24 | C25 | C29 | 179.9° | 179.7° |
| C3 | C24 | C25 | N26 | 180.0° | 180.0° |
| C3 | C24 | C25 | H25 | 0.1° | 0.1° |
| C3 | C24 | C29 | C28 | 179.9° | 179.8° |
| C3 | C24 | C29 | H29 | 0.1° | 0.1° |
| C4 | C5 | C9 | C6 | 179.9° | 180.0° |
| C4 | C5 | C6 | N11 | 180.0° | 180.0° |
| C4 | C5 | C9 | C14 | 0.3° | 0.1° |
| C4 | C5 | C9 | C10 | 179.9° | 180.0° |
| H4 | C4 | C5 | C9 | 0.2° | 0.1° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| C9 | C5 | C6 | N11 | 0.1° | 0.1° |
| C5 | C9 | C14 | C10 | 179.7° | 179.9° |
| C5 | C9 | C10 | N11 | 0.0° | 0.0° |
| C5 | C9 | C10 | H10 | 179.9° | 179.9° |
| C5 | C9 | C14 | C19 | 129.9° | 115.0° |
| C5 | C9 | C14 | C15 | 50.2° | 65.3° |
| C6 | C5 | C9 | C14 | 179.8° | 179.9° |
| C6 | C5 | C9 | C10 | 0.0° | 0.0° |
| C5 | C6 | N11 | C10 | 0.1° | 0.1° |
| C5 | C6 | N11 | H11 | 179.9° | 180.0° |
| C6 | N11 | C10 | C9 | 0.1° | 0.0° |
| C6 | N11 | C10 | H11 | 180.0° | 180.0° |
| C6 | N11 | C10 | H10 | 179.9° | 179.9° |
| C14 | C9 | C10 | N11 | 179.7° | 179.9° |
| C14 | C9 | C10 | H10 | 0.3° | 0.1° |
| C9 | C14 | C19 | C15 | 179.9° | 179.7° |
| C9 | C14 | C15 | O1 | 0.1° | 0.1° |
| C9 | C14 | C15 | C16 | 180.0° | 179.9° |
| C9 | C14 | C19 | C18 | 179.9° | 179.7° |
| C9 | C14 | C19 | H19 | 0.1° | 0.1° |
| C9 | C10 | N11 | H10 | 180.0° | 180.0° |
| C9 | C10 | N11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C14 | C19 | 49.8° | 64.9° |
| C10 | C9 | C14 | C15 | 130.1° | 114.8° |
| H10 | C10 | N11 | H11 | 0.1° | 0.0° |
| C19 | C14 | C15 | O1 | 179.8° | 179.8° |
| C19 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C19 | C18 | C17 | 0.2° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C19 | C18 | H18 | 179.7° | 179.7° |
| C14 | C15 | O1 | C16 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.5° |
| C15 | C14 | C19 | H19 | 180.0° | 179.8° |
| C14 | C15 | O1 | C1 | 170.7° | 179.9° |
| O1 | C15 | C16 | C17 | 179.8° | 179.9° |
| O1 | C15 | C16 | H16 | 0.2° | 0.0° |
| C15 | O1 | C1 | H11A | 27.6° | 180.0° |
| C15 | O1 | C1 | H12 | 92.4° | 59.9° |
| C15 | O1 | C1 | H13 | 147.6° | 60.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | O1 | C1 | 9.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.8° | 179.8° |
| H17 | C17 | C18 | C19 | 179.7° | 179.7° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| O1 | C1 | H11A | H12 | 120.0° | 120.0° |
| O1 | C1 | H11A | H13 | 120.0° | 119.9° |
| O1 | C1 | H12 | H13 | 120.0° | 119.9° |
| C24 | C25 | N26 | H25 | 180.0° | 179.9° |
| C24 | C25 | N26 | C27 | 0.0° | 0.0° |
| C25 | C24 | C29 | C28 | 0.2° | 0.5° |
| C25 | C24 | C29 | H29 | 179.8° | 179.7° |
| C29 | C24 | C25 | N26 | 0.1° | 0.3° |
| C29 | C24 | C25 | H25 | 179.8° | 179.8° |
| C24 | C29 | C28 | C27 | 0.1° | 0.6° |
| C24 | C29 | C28 | H29 | 180.0° | 179.7° |
| C24 | C29 | C28 | C33 | 179.4° | 179.8° |
| C25 | N26 | C27 | C28 | 0.1° | 0.1° |
| C25 | N26 | C27 | H27 | 179.9° | 180.0° |
| H25 | C25 | N26 | C27 | 180.0° | 180.0° |
| N26 | C27 | C28 | H27 | 180.0° | 179.9° |
| N26 | C27 | C28 | C29 | 0.0° | 0.3° |
| N26 | C27 | C28 | C33 | 179.2° | 180.0° |
| C27 | C28 | C29 | C33 | 179.3° | 179.7° |
| C27 | C28 | C29 | H29 | 179.9° | 179.7° |
| C27 | C28 | C33 | O34 | 77.4° | 38.5° |
| C27 | C28 | C33 | N35 | 103.5° | 141.6° |
| H27 | C27 | C28 | C29 | 180.0° | 179.8° |
| H27 | C27 | C28 | C33 | 0.8° | 0.1° |
| C29 | C28 | C33 | O34 | 101.9° | 141.8° |
| C29 | C28 | C33 | N35 | 77.3° | 38.1° |
| C33 | C28 | C29 | H29 | 0.6° | 0.0° |
| C28 | C33 | O34 | N35 | 179.2° | 179.9° |
| C28 | C33 | N35 | C41 | 12.1° | 175.2° |
| C28 | C33 | N35 | C45 | 173.0° | 4.8° |
| O34 | C33 | N35 | C41 | 167.1° | 4.9° |
| O34 | C33 | N35 | C45 | 7.9° | 175.2° |
| C33 | N35 | C41 | C45 | 174.9° | 179.9° |
| C33 | N35 | C41 | H411 | 15.6° | 90.0° |
| C33 | N35 | C41 | H412 | 104.5° | 150.0° |
| C33 | N35 | C41 | H413 | 135.6° | 30.0° |
| C33 | N35 | C45 | H451 | 174.4° | 85.0° |
| C33 | N35 | C45 | H452 | 54.4° | 155.0° |
| C33 | N35 | C45 | H453 | 65.6° | 35.0° |
| N35 | C41 | H411 | H412 | 120.0° | 120.0° |
| N35 | C41 | H411 | H413 | 120.0° | 120.0° |
| N35 | C41 | H412 | H413 | 119.9° | 120.0° |
| C41 | N35 | C45 | H451 | 10.2° | 95.1° |
| C41 | N35 | C45 | H452 | 130.2° | 24.9° |
| C41 | N35 | C45 | H453 | 109.8° | 144.9° |
| C45 | N35 | C41 | H411 | 159.3° | 90.0° |
| C45 | N35 | C41 | H412 | 80.7° | 30.1° |
| C45 | N35 | C41 | H413 | 39.3° | 150.0° |
| N35 | C45 | H451 | H452 | 120.0° | 120.0° |
| N35 | C45 | H451 | H453 | 120.0° | 120.0° |
| N35 | C45 | H452 | H453 | 120.0° | 120.0° |
| H411 | C41 | H412 | H413 | 120.0° | 120.0° |
| H451 | C45 | H452 | H453 | 120.0° | 120.0° |
| H11A | C1 | H12 | H13 | 120.0° | 120.1° |
