PT1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.37Å | |
| C2 | N4 | doub | 1.32Å | 1.38Å | Aromatic |
| C3 | C5 | doub | 1.42Å | 1.43Å | Aromatic |
| C3 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | N9 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | N8 | sing | 1.34Å | 1.35Å | Aromatic |
| N6 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.36Å | |
| C7 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.51Å | |
| N11 | H111 | sing | 0.97Å | 1.02Å | |
| N11 | H112 | sing | 0.97Å | 1.02Å | |
| C12 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C21 | O22 | doub | 1.22Å | 1.29Å | |
| C21 | C20 | sing | 1.47Å | 1.50Å | |
| C21 | O23 | sing | 1.35Å | 1.29Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C13 | N14 | sing | 1.47Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| N14 | C15 | sing | 1.39Å | 1.39Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C19 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O1 | 119.4° | 120.8° |
| C3 | C2 | N4 | 121.7° | 118.4° |
| C2 | C3 | C5 | 116.4° | 118.2° |
| C2 | C3 | N6 | 123.2° | 121.8° |
| O1 | C2 | N4 | 118.8° | 120.8° |
| C2 | O1 | HO1 | 119.4° | 106.9° |
| C2 | N4 | C7 | 116.1° | 121.4° |
| C5 | C3 | N6 | 120.4° | 120.0° |
| C3 | C5 | N9 | 122.3° | 118.8° |
| C3 | C5 | N8 | 120.5° | 119.4° |
| C3 | N6 | C10 | 118.6° | 119.6° |
| N9 | C5 | N8 | 117.2° | 121.8° |
| C5 | N9 | C7 | 115.5° | 120.5° |
| C5 | N8 | C12 | 118.8° | 119.6° |
| N6 | C10 | C12 | 121.1° | 120.7° |
| N6 | C10 | C13 | 118.4° | 119.6° |
| N9 | C7 | N11 | 115.3° | 118.6° |
| N9 | C7 | N4 | 127.9° | 122.7° |
| N11 | C7 | N4 | 116.7° | 118.7° |
| C7 | N11 | H111 | 115.3° | 120.0° |
| C7 | N11 | H112 | 110.1° | 120.1° |
| C12 | C10 | C13 | 120.2° | 119.7° |
| C10 | C12 | N8 | 120.5° | 120.7° |
| C10 | C12 | H12 | 122.0° | 119.7° |
| C10 | C13 | N14 | 110.1° | 109.5° |
| C10 | C13 | H131 | 112.0° | 109.4° |
| C10 | C13 | H132 | 112.0° | 109.5° |
| H111 | N11 | H112 | 110.1° | 119.9° |
| N8 | C12 | H12 | 117.6° | 119.6° |
| O22 | C21 | C20 | 121.8° | 120.0° |
| O22 | C21 | O23 | 118.6° | 120.0° |
| C20 | C21 | O23 | 119.6° | 120.0° |
| C21 | C20 | C18 | 120.3° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.1° |
| C21 | O23 | H23 | 118.6° | 120.0° |
| N14 | C13 | H131 | 112.0° | 109.4° |
| N14 | C13 | H132 | 112.0° | 109.5° |
| C13 | N14 | C15 | 121.2° | 120.0° |
| C13 | N14 | H14 | 108.0° | 120.0° |
| H131 | C13 | H132 | 98.4° | 109.5° |
| C15 | N14 | H14 | 108.0° | 120.1° |
| N14 | C15 | C16 | 119.6° | 119.9° |
| N14 | C15 | C17 | 121.6° | 120.0° |
| C16 | C15 | C17 | 118.8° | 120.1° |
| C15 | C16 | C18 | 120.8° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C15 | C17 | C19 | 120.0° | 120.1° |
| C15 | C17 | H17 | 119.8° | 119.9° |
| C18 | C16 | H16 | 119.4° | 120.0° |
| C16 | C18 | C20 | 120.1° | 119.9° |
| C16 | C18 | H18 | 120.4° | 120.0° |
| C19 | C17 | H17 | 120.2° | 119.9° |
| C17 | C19 | C20 | 120.6° | 119.9° |
| C17 | C19 | H19 | 120.0° | 120.1° |
| C20 | C18 | H18 | 119.5° | 120.1° |
| C18 | C20 | C19 | 119.7° | 119.9° |
| C20 | C19 | H19 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O1 | N4 | 178.7° | 179.9° |
| C2 | C3 | C5 | N6 | 177.6° | 180.0° |
| C2 | C3 | C5 | N9 | 1.0° | 0.3° |
| C2 | C3 | C5 | N8 | 179.6° | 180.0° |
| C2 | C3 | N6 | C10 | 179.4° | 180.0° |
| C3 | C2 | N4 | C7 | 1.2° | 0.0° |
| C3 | C2 | O1 | HO1 | 180.0° | 90.0° |
| O1 | C2 | C3 | C5 | 179.9° | 180.0° |
| O1 | C2 | C3 | N6 | 2.6° | 0.0° |
| O1 | C2 | N4 | C7 | 179.8° | 179.9° |
| N4 | C2 | C3 | C5 | 1.3° | 0.0° |
| N4 | C2 | C3 | N6 | 178.8° | 179.9° |
| C2 | N4 | C7 | N9 | 0.8° | 0.2° |
| C2 | N4 | C7 | N11 | 176.6° | 180.0° |
| N4 | C2 | O1 | HO1 | 1.4° | 90.0° |
| C3 | C5 | N9 | N8 | 179.4° | 179.8° |
| C5 | C3 | N6 | C10 | 1.9° | 0.1° |
| C3 | C5 | N9 | C7 | 0.7° | 0.5° |
| C3 | C5 | N8 | C12 | 1.2° | 0.1° |
| N6 | C3 | C5 | N9 | 178.6° | 179.7° |
| N6 | C3 | C5 | N8 | 2.0° | 0.1° |
| C3 | N6 | C10 | C12 | 1.2° | 0.1° |
| C3 | N6 | C10 | C13 | 172.3° | 180.0° |
| C5 | N9 | C7 | N11 | 176.4° | 179.7° |
| C5 | N9 | C7 | N4 | 0.5° | 0.5° |
| N9 | C5 | N8 | C12 | 179.4° | 179.7° |
| N8 | C5 | N9 | C7 | 179.9° | 179.8° |
| C5 | N8 | C12 | C10 | 0.5° | 0.1° |
| C5 | N8 | C12 | H12 | 179.5° | 179.9° |
| N6 | C10 | C12 | C13 | 173.4° | 179.9° |
| N6 | C10 | C12 | N8 | 0.5° | 0.1° |
| N6 | C10 | C12 | H12 | 179.4° | 179.9° |
| N6 | C10 | C13 | N14 | 115.6° | 0.0° |
| N6 | C10 | C13 | H131 | 119.2° | 119.9° |
| N6 | C10 | C13 | H132 | 9.7° | 120.1° |
| N9 | C7 | N11 | N4 | 176.4° | 179.8° |
| N9 | C7 | N11 | H111 | 180.0° | 179.7° |
| N9 | C7 | N11 | H112 | 54.7° | 0.4° |
| C7 | N11 | H111 | H112 | 125.2° | 179.8° |
| N4 | C7 | N11 | H111 | 3.6° | 0.1° |
| N4 | C7 | N11 | H112 | 121.6° | 179.8° |
| C10 | C12 | N8 | H12 | 179.9° | 180.0° |
| C12 | C10 | C13 | N14 | 58.0° | 180.0° |
| C12 | C10 | C13 | H131 | 67.3° | 60.0° |
| C12 | C10 | C13 | H132 | 176.7° | 60.0° |
| C13 | C10 | C12 | N8 | 172.9° | 180.0° |
| C13 | C10 | C12 | H12 | 7.2° | 0.0° |
| C10 | C13 | N14 | H131 | 125.2° | 120.0° |
| C10 | C13 | N14 | H132 | 125.3° | 120.1° |
| C10 | C13 | H131 | H132 | 117.9° | 120.0° |
| C10 | C13 | N14 | C15 | 50.1° | 180.0° |
| C10 | C13 | N14 | H14 | 175.4° | 0.1° |
| O22 | C21 | C20 | O23 | 179.5° | 180.0° |
| O22 | C21 | C20 | C18 | 19.5° | 0.0° |
| O22 | C21 | C20 | C19 | 161.8° | 179.9° |
| O22 | C21 | O23 | H23 | 180.0° | 0.1° |
| C21 | C20 | C18 | C16 | 177.5° | 180.0° |
| C21 | C20 | C19 | C17 | 177.5° | 179.8° |
| C21 | C20 | C18 | C19 | 178.7° | 179.9° |
| C21 | C20 | C18 | H18 | 2.5° | 0.0° |
| C21 | C20 | C19 | H19 | 2.5° | 0.1° |
| C20 | C21 | O23 | H23 | 0.5° | 180.0° |
| O23 | C21 | C20 | C18 | 160.0° | 180.0° |
| O23 | C21 | C20 | C19 | 18.7° | 0.1° |
| N14 | C13 | H131 | H132 | 118.0° | 120.0° |
| C13 | N14 | C15 | H14 | 125.3° | 179.9° |
| C13 | N14 | C15 | C16 | 128.3° | 180.0° |
| C13 | N14 | C15 | C17 | 53.8° | 0.3° |
| H131 | C13 | N14 | C15 | 175.4° | 60.1° |
| H131 | C13 | N14 | H14 | 59.4° | 120.0° |
| H132 | C13 | N14 | C15 | 75.1° | 59.9° |
| H132 | C13 | N14 | H14 | 50.1° | 120.0° |
| N14 | C15 | C16 | C17 | 177.9° | 179.7° |
| N14 | C15 | C16 | C18 | 177.6° | 180.0° |
| N14 | C15 | C16 | H16 | 2.4° | 0.1° |
| N14 | C15 | C17 | C19 | 177.5° | 179.8° |
| N14 | C15 | C17 | H17 | 2.5° | 0.2° |
| H14 | N14 | C15 | C16 | 106.4° | 0.1° |
| H14 | N14 | C15 | C17 | 71.4° | 179.8° |
| C15 | C16 | C18 | H16 | 180.0° | 179.9° |
| C16 | C15 | C17 | C19 | 0.4° | 0.5° |
| C16 | C15 | C17 | H17 | 179.6° | 179.9° |
| C15 | C16 | C18 | C20 | 0.5° | 0.0° |
| C15 | C16 | C18 | H18 | 179.5° | 179.9° |
| C17 | C15 | C16 | C18 | 0.3° | 0.3° |
| C17 | C15 | C16 | H16 | 179.6° | 179.8° |
| C15 | C17 | C19 | H17 | 180.0° | 179.5° |
| C15 | C17 | C19 | C20 | 0.4° | 0.5° |
| C15 | C17 | C19 | H19 | 179.6° | 179.7° |
| C16 | C18 | C20 | H18 | 180.0° | 179.9° |
| C16 | C18 | C20 | C19 | 1.3° | 0.0° |
| H16 | C16 | C18 | C20 | 179.5° | 180.0° |
| H16 | C16 | C18 | H18 | 0.5° | 0.1° |
| C17 | C19 | C20 | C18 | 1.2° | 0.3° |
| C17 | C19 | C20 | H19 | 180.0° | 179.8° |
| H17 | C17 | C19 | C20 | 179.6° | 179.9° |
| H17 | C17 | C19 | H19 | 0.4° | 0.2° |
| C18 | C20 | C19 | H19 | 178.7° | 180.0° |
| H18 | C18 | C20 | C19 | 178.8° | 179.9° |
