4PG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.38Å | 1.28Å | |
| C7 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | N3 | doub | 1.30Å | 1.28Å | |
| C1 | N1 | sing | 1.38Å | 1.30Å | |
| N1 | C2 | sing | 1.40Å | 1.38Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.47Å | 1.53Å | |
| C5 | C8 | sing | 1.51Å | 1.55Å | |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N3 | 118.2° | 120.0° |
| N2 | C1 | N1 | 115.6° | 120.0° |
| C1 | N2 | HN21 | 111.8° | 120.0° |
| C1 | N2 | HN22 | 124.1° | 120.0° |
| C6 | C7 | C2 | 120.3° | 119.9° |
| C7 | C6 | C5 | 120.6° | 120.1° |
| C6 | C7 | H7 | 119.8° | 120.1° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C7 | C2 | N1 | 119.9° | 120.1° |
| C7 | C2 | C3 | 119.2° | 119.8° |
| C2 | C7 | H7 | 119.8° | 120.0° |
| N3 | C1 | N1 | 126.2° | 120.0° |
| C1 | N3 | HN3 | 111.8° | 120.1° |
| C1 | N1 | C2 | 129.0° | 120.0° |
| C1 | N1 | HN1 | 115.5° | 120.0° |
| N1 | C2 | C3 | 120.9° | 120.1° |
| C2 | N1 | HN1 | 115.5° | 119.9° |
| O1 | C9 | C8 | 117.5° | 120.0° |
| O1 | C9 | C10 | 119.6° | 120.0° |
| C6 | C5 | C8 | 123.3° | 119.9° |
| C6 | C5 | C4 | 118.4° | 120.1° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C8 | C9 | C10 | 122.9° | 120.0° |
| C9 | C8 | C5 | 114.9° | 109.5° |
| C9 | C8 | H81 | 107.7° | 109.5° |
| C9 | C8 | H82 | 106.5° | 109.5° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | C15 | 121.7° | 120.1° |
| C8 | C5 | C4 | 118.3° | 120.0° |
| C5 | C8 | H81 | 107.7° | 109.4° |
| C5 | C8 | H82 | 106.4° | 109.5° |
| C5 | C4 | C3 | 120.9° | 120.1° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.7° | 119.8° |
| C11 | C10 | C15 | 118.6° | 119.7° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C12 | C11 | H11 | 119.6° | 120.1° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C10 | C15 | C14 | 120.6° | 119.8° |
| C10 | C15 | H15 | 119.7° | 120.1° |
| C12 | C13 | C14 | 119.9° | 120.3° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | H13 | 120.1° | 119.8° |
| C15 | C14 | C13 | 120.1° | 120.2° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | H15 | 119.7° | 120.1° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| H81 | C8 | H82 | 113.8° | 109.4° |
| HN21 | N2 | HN22 | 124.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N3 | N1 | 179.3° | 179.8° |
| N2 | C1 | N1 | C2 | 179.0° | 6.0° |
| N2 | C1 | N1 | HN1 | 1.0° | 174.0° |
| C1 | N2 | HN21 | HN22 | 179.9° | 180.0° |
| N2 | C1 | N3 | HN3 | 180.0° | 179.7° |
| C6 | C7 | C2 | H7 | 180.0° | 179.9° |
| C6 | C7 | C2 | N1 | 179.2° | 179.8° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 0.0° | 0.1° |
| C7 | C6 | C5 | C8 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C2 | N1 | C1 | 138.2° | 141.6° |
| C7 | C2 | N1 | C3 | 179.2° | 179.7° |
| C2 | C7 | C6 | C5 | 0.1° | 0.1° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C7 | C2 | C3 | H3 | 180.0° | 180.0° |
| C7 | C2 | N1 | HN1 | 41.8° | 38.4° |
| C2 | C7 | C6 | H6 | 179.9° | 180.0° |
| N3 | C1 | N1 | C2 | 0.3° | 174.2° |
| N3 | C1 | N1 | HN1 | 179.7° | 5.8° |
| N3 | C1 | N2 | HN21 | 0.0° | 9.8° |
| N3 | C1 | N2 | HN22 | 180.0° | 170.2° |
| C1 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 42.7° | 38.7° |
| N1 | C1 | N2 | HN21 | 179.4° | 170.4° |
| N1 | C1 | N2 | HN22 | 0.7° | 9.6° |
| N1 | C1 | N3 | HN3 | 0.7° | 0.0° |
| N1 | C2 | C3 | C4 | 179.2° | 179.7° |
| N1 | C2 | C3 | H3 | 0.8° | 0.3° |
| N1 | C2 | C7 | H7 | 0.8° | 0.3° |
| O1 | C9 | C8 | C10 | 179.9° | 179.9° |
| O1 | C9 | C8 | C5 | 90.2° | 0.0° |
| O1 | C9 | C10 | C11 | 0.1° | 179.7° |
| O1 | C9 | C10 | C15 | 180.0° | 0.1° |
| O1 | C9 | C8 | H81 | 149.8° | 119.9° |
| O1 | C9 | C8 | H82 | 27.4° | 120.1° |
| C6 | C5 | C8 | C9 | 12.6° | 90.0° |
| C6 | C5 | C8 | C4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C8 | H81 | 132.6° | 150.0° |
| C6 | C5 | C8 | H82 | 105.0° | 30.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C7 | H7 | 180.0° | 180.0° |
| C3 | C2 | N1 | HN1 | 137.3° | 141.3° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C9 | C8 | C5 | H81 | 120.0° | 120.0° |
| C9 | C8 | C5 | H82 | 117.6° | 120.0° |
| C9 | C8 | C5 | C4 | 167.4° | 90.0° |
| C8 | C9 | C10 | C11 | 180.0° | 0.2° |
| C8 | C9 | C10 | C15 | 0.1° | 180.0° |
| C9 | C8 | H81 | H82 | 117.8° | 120.0° |
| C10 | C9 | C8 | C5 | 89.8° | 179.9° |
| C9 | C10 | C11 | C15 | 179.9° | 179.8° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C15 | C14 | 180.0° | 179.7° |
| C10 | C9 | C8 | H81 | 30.2° | 60.0° |
| C10 | C9 | C8 | H82 | 152.7° | 60.0° |
| C9 | C10 | C11 | H11 | 0.1° | 0.0° |
| C9 | C10 | C15 | H15 | 0.0° | 0.1° |
| C8 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C8 | H81 | H82 | 117.8° | 120.0° |
| C8 | C5 | C4 | H4 | 0.1° | 0.1° |
| C8 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C8 | H81 | 47.4° | 30.0° |
| C4 | C5 | C8 | H82 | 75.0° | 150.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.5° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C15 | H15 | 179.8° | 179.7° |
| C12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 0.1° | 0.6° |
| C15 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C15 | C14 | H14 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | H13 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H7 | C7 | C6 | H6 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
