7PP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | CL | sing | 1.74Å | 1.84Å | |
| N5 | C1 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| N4 | C21 | sing | 1.38Å | 1.34Å | |
| N3 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| N3 | C20 | doub | 1.33Å | 1.32Å | Aromatic |
| N1 | C20 | sing | 1.37Å | 1.34Å | Aromatic |
| C20 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.36Å | Aromatic |
| C11 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N2 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C14 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C17 | sing | 1.43Å | 1.42Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| N2 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.43Å | 1.34Å | |
| C4 | C5 | trip | 1.17Å | 1.17Å | |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C1 | N5 | 119.0° | 120.8° |
| CL | C1 | C2 | 125.4° | 120.7° |
| N5 | C1 | C2 | 115.4° | 118.6° |
| C1 | N5 | C21 | 122.2° | 121.1° |
| C1 | C2 | C20 | 122.1° | 118.9° |
| C1 | C2 | C3 | 135.9° | 135.0° |
| N5 | C21 | N4 | 118.1° | 118.8° |
| N5 | C21 | N3 | 122.5° | 122.4° |
| N4 | C21 | N3 | 119.4° | 118.8° |
| C21 | N4 | HN4 | 109.5° | 120.0° |
| C21 | N4 | HN4A | 109.5° | 120.0° |
| C21 | N3 | C20 | 118.4° | 120.5° |
| HN4 | N4 | HN4A | 109.5° | 120.0° |
| N3 | C20 | N1 | 130.4° | 134.1° |
| N3 | C20 | C2 | 119.3° | 118.6° |
| N1 | C20 | C2 | 110.3° | 107.4° |
| C20 | N1 | C11 | 125.3° | 124.8° |
| C20 | N1 | C10 | 110.0° | 110.4° |
| C20 | C2 | C3 | 102.0° | 106.1° |
| C2 | C3 | C10 | 113.1° | 106.5° |
| C2 | C3 | C4 | 123.6° | 126.7° |
| C11 | N1 | C10 | 124.8° | 124.8° |
| N1 | C11 | C12 | 107.3° | 109.5° |
| N1 | C11 | H11 | 110.2° | 109.5° |
| N1 | C11 | H11A | 110.2° | 109.5° |
| N1 | C10 | C3 | 104.6° | 109.7° |
| N1 | C10 | H10 | 127.7° | 125.2° |
| C12 | C11 | H11 | 110.2° | 109.4° |
| C12 | C11 | H11A | 110.2° | 109.4° |
| C11 | C12 | N2 | 117.0° | 119.5° |
| C11 | C12 | C18 | 124.8° | 119.6° |
| H11 | C11 | H11A | 108.7° | 109.5° |
| N2 | C12 | C18 | 118.1° | 120.9° |
| C12 | N2 | C13 | 124.1° | 121.8° |
| C12 | C18 | C19 | 123.6° | 120.5° |
| C12 | C18 | C16 | 118.7° | 119.0° |
| C19 | C18 | C16 | 117.7° | 120.4° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| C18 | C19 | H19B | 109.5° | 109.4° |
| C18 | C16 | C14 | 120.3° | 118.3° |
| C18 | C16 | O2 | 120.1° | 120.8° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| C14 | C16 | O2 | 119.5° | 120.8° |
| C16 | C14 | C13 | 118.4° | 119.1° |
| C16 | C14 | C15 | 122.1° | 120.4° |
| C16 | O2 | C17 | 119.8° | 117.1° |
| O2 | C17 | H17 | 109.5° | 109.4° |
| O2 | C17 | H17A | 109.5° | 109.5° |
| O2 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.4° | 109.5° |
| C13 | C14 | C15 | 119.5° | 120.5° |
| C14 | C13 | N2 | 120.3° | 120.8° |
| C14 | C13 | H13 | 119.8° | 119.6° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.4° | 109.4° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| N2 | C13 | H13 | 119.8° | 119.6° |
| C3 | C10 | H10 | 127.7° | 125.1° |
| C10 | C3 | C4 | 123.3° | 126.8° |
| C3 | C4 | C5 | 174.3° | 180.0° |
| C4 | C5 | C6 | 175.5° | 180.0° |
| C5 | C6 | C7 | 117.2° | 109.5° |
| C5 | C6 | H6 | 107.0° | 109.5° |
| C5 | C6 | H6A | 107.0° | 109.5° |
| C7 | C6 | H6 | 107.0° | 109.5° |
| C7 | C6 | H6A | 107.0° | 109.5° |
| C6 | C7 | C8 | 113.5° | 109.5° |
| C6 | C7 | O1 | 110.1° | 109.5° |
| C6 | C7 | C9 | 109.4° | 109.5° |
| H6 | C6 | H6A | 111.8° | 109.4° |
| C8 | C7 | O1 | 108.1° | 109.4° |
| C8 | C7 | C9 | 108.4° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| O1 | C7 | C9 | 107.2° | 109.5° |
| C7 | O1 | HO1 | 109.5° | 114.0° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H9A | 109.5° | 109.5° |
| C7 | C9 | H9B | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.4° | 109.4° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C1 | N5 | C2 | 175.6° | 179.8° |
| CL | C1 | N5 | C21 | 177.5° | 180.0° |
| CL | C1 | C2 | C20 | 176.2° | 179.8° |
| CL | C1 | C2 | C3 | 4.4° | 0.4° |
| C1 | N5 | C21 | N4 | 179.5° | 180.0° |
| C1 | N5 | C21 | N3 | 2.1° | 0.0° |
| N5 | C1 | C2 | C20 | 1.0° | 0.4° |
| N5 | C1 | C2 | C3 | 179.7° | 179.8° |
| C2 | C1 | N5 | C21 | 1.9° | 0.2° |
| C1 | C2 | C20 | N3 | 0.1° | 0.4° |
| C1 | C2 | C20 | N1 | 179.8° | 179.7° |
| C1 | C2 | C20 | C3 | 179.6° | 179.6° |
| C1 | C2 | C3 | C10 | 178.5° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| N5 | C21 | N4 | N3 | 178.5° | 180.0° |
| N5 | C21 | N4 | HN4 | 0.0° | 0.1° |
| N5 | C21 | N4 | HN4A | 120.0° | 180.0° |
| N5 | C21 | N3 | C20 | 1.1° | 0.0° |
| C21 | N4 | HN4 | HN4A | 120.0° | 179.9° |
| N4 | C21 | N3 | C20 | 179.5° | 180.0° |
| N3 | C21 | N4 | HN4 | 178.5° | 180.0° |
| N3 | C21 | N4 | HN4A | 58.5° | 0.1° |
| C21 | N3 | C20 | N1 | 179.8° | 180.0° |
| C21 | N3 | C20 | C2 | 0.1° | 0.2° |
| N3 | C20 | N1 | C2 | 179.7° | 179.8° |
| N3 | C20 | C2 | C3 | 179.7° | 180.0° |
| N3 | C20 | N1 | C11 | 1.4° | 0.0° |
| N3 | C20 | N1 | C10 | 178.3° | 180.0° |
| N1 | C20 | C2 | C3 | 0.6° | 0.2° |
| C20 | N1 | C11 | C10 | 179.7° | 180.0° |
| C20 | N1 | C11 | C12 | 118.7° | 85.0° |
| C20 | N1 | C11 | H11 | 121.3° | 155.0° |
| C20 | N1 | C11 | H11A | 1.3° | 35.0° |
| C20 | N1 | C10 | C3 | 2.4° | 0.2° |
| C20 | N1 | C10 | H10 | 177.6° | 180.0° |
| C2 | C20 | N1 | C11 | 178.3° | 179.8° |
| C2 | C20 | N1 | C10 | 2.0° | 0.2° |
| C20 | C2 | C3 | C10 | 1.0° | 0.0° |
| C20 | C2 | C3 | C4 | 179.6° | 179.9° |
| C2 | C3 | C10 | N1 | 2.1° | 0.1° |
| C2 | C3 | C10 | C4 | 178.6° | 179.9° |
| C2 | C3 | C10 | H10 | 177.9° | 179.9° |
| C2 | C3 | C4 | C5 | 130.1° | 107.5° |
| N1 | C11 | C12 | H11 | 120.0° | 120.0° |
| N1 | C11 | C12 | H11A | 120.0° | 120.0° |
| N1 | C11 | H11 | H11A | 120.9° | 120.1° |
| N1 | C11 | C12 | N2 | 107.5° | 90.3° |
| N1 | C11 | C12 | C18 | 72.3° | 90.0° |
| C11 | N1 | C10 | C3 | 177.8° | 179.8° |
| C11 | N1 | C10 | H10 | 2.2° | 0.0° |
| C10 | N1 | C11 | C12 | 61.6° | 95.0° |
| C10 | N1 | C11 | H11 | 58.4° | 25.0° |
| C10 | N1 | C11 | H11A | 178.4° | 145.0° |
| N1 | C10 | C3 | H10 | 180.0° | 179.8° |
| N1 | C10 | C3 | C4 | 179.2° | 179.8° |
| C12 | C11 | H11 | H11A | 120.8° | 119.9° |
| C11 | C12 | N2 | C18 | 179.8° | 179.7° |
| C11 | C12 | C18 | C19 | 2.0° | 0.0° |
| C11 | C12 | C18 | C16 | 178.9° | 180.0° |
| C11 | C12 | N2 | C13 | 178.4° | 179.7° |
| H11 | C11 | C12 | N2 | 12.5° | 149.7° |
| H11 | C11 | C12 | C18 | 167.7° | 30.0° |
| H11A | C11 | C12 | N2 | 132.4° | 29.7° |
| H11A | C11 | C12 | C18 | 47.8° | 150.0° |
| N2 | C12 | C18 | C19 | 178.2° | 179.7° |
| N2 | C12 | C18 | C16 | 1.3° | 0.3° |
| C12 | N2 | C13 | C14 | 1.2° | 0.5° |
| C12 | N2 | C13 | H13 | 178.8° | 179.7° |
| C12 | C18 | C19 | C16 | 177.0° | 180.0° |
| C12 | C18 | C19 | H19 | 91.7° | 90.0° |
| C12 | C18 | C19 | H19A | 148.3° | 150.0° |
| C12 | C18 | C19 | H19B | 28.3° | 30.0° |
| C12 | C18 | C16 | C14 | 0.2° | 0.0° |
| C12 | C18 | C16 | O2 | 178.0° | 179.9° |
| C18 | C12 | N2 | C13 | 1.8° | 0.6° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 119.9° |
| C18 | C19 | H19A | H19B | 120.0° | 119.9° |
| C19 | C18 | C16 | C14 | 177.3° | 180.0° |
| C19 | C18 | C16 | O2 | 0.9° | 0.1° |
| C16 | C18 | C19 | H19 | 91.3° | 90.0° |
| C16 | C18 | C19 | H19A | 28.7° | 30.0° |
| C16 | C18 | C19 | H19B | 148.6° | 150.0° |
| C18 | C16 | C14 | O2 | 178.2° | 179.9° |
| C18 | C16 | O2 | C17 | 113.7° | 90.0° |
| C18 | C16 | C14 | C13 | 0.5° | 0.0° |
| C18 | C16 | C14 | C15 | 179.8° | 179.9° |
| H19 | C19 | H19A | H19B | 120.0° | 120.1° |
| C14 | C16 | O2 | C17 | 68.0° | 89.9° |
| C16 | C14 | C13 | C15 | 179.3° | 179.9° |
| C16 | C14 | C15 | H15 | 89.6° | 90.0° |
| C16 | C14 | C15 | H15A | 150.4° | 150.0° |
| C16 | C14 | C15 | H15B | 30.4° | 30.1° |
| C16 | C14 | C13 | N2 | 0.0° | 0.2° |
| C16 | C14 | C13 | H13 | 180.0° | 180.0° |
| C16 | O2 | C17 | H17 | 180.0° | 60.0° |
| C16 | O2 | C17 | H17A | 60.0° | 60.0° |
| C16 | O2 | C17 | H17B | 60.0° | 180.0° |
| O2 | C16 | C14 | C13 | 178.7° | 179.9° |
| O2 | C16 | C14 | C15 | 2.0° | 0.0° |
| O2 | C17 | H17 | H17A | 120.0° | 120.0° |
| O2 | C17 | H17 | H17B | 120.0° | 120.0° |
| O2 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| C13 | C14 | C15 | H15 | 89.7° | 89.9° |
| C13 | C14 | C15 | H15A | 30.3° | 30.1° |
| C13 | C14 | C15 | H15B | 150.3° | 150.0° |
| C14 | C13 | N2 | H13 | 180.0° | 179.8° |
| C14 | C15 | H15 | H15A | 120.0° | 119.9° |
| C14 | C15 | H15 | H15B | 120.0° | 120.1° |
| C14 | C15 | H15A | H15B | 120.0° | 119.9° |
| C15 | C14 | C13 | N2 | 179.3° | 179.7° |
| C15 | C14 | C13 | H13 | 0.6° | 0.1° |
| H15 | C15 | H15A | H15B | 120.1° | 120.0° |
| C10 | C3 | C4 | C5 | 48.4° | 72.7° |
| H10 | C10 | C3 | C4 | 0.8° | 0.0° |
| C3 | C4 | C5 | C6 | 80.7° | 154.5° |
| C4 | C5 | C6 | C7 | 154.1° | 82.0° |
| C4 | C5 | C6 | H6 | 34.1° | 38.1° |
| C4 | C5 | C6 | H6A | 85.9° | 158.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.1° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6A | 116.9° | 120.0° |
| C5 | C6 | C7 | C8 | 62.5° | 180.0° |
| C5 | C6 | C7 | O1 | 58.7° | 60.0° |
| C5 | C6 | C7 | C9 | 176.3° | 60.0° |
| C7 | C6 | H6 | H6A | 116.8° | 120.0° |
| C6 | C7 | C8 | O1 | 122.4° | 120.0° |
| C6 | C7 | C8 | C9 | 121.7° | 120.0° |
| C6 | C7 | O1 | C9 | 118.9° | 120.0° |
| C6 | C7 | C9 | H9 | 180.0° | 60.0° |
| C6 | C7 | C9 | H9A | 60.0° | 180.0° |
| C6 | C7 | C9 | H9B | 60.0° | 60.0° |
| C6 | C7 | C8 | H8 | 180.0° | 60.0° |
| C6 | C7 | C8 | H8A | 60.0° | 180.0° |
| C6 | C7 | C8 | H8B | 60.0° | 60.0° |
| C6 | C7 | O1 | HO1 | 180.0° | 59.9° |
| H6 | C6 | C7 | C8 | 57.5° | 60.0° |
| H6 | C6 | C7 | O1 | 178.7° | 179.9° |
| H6 | C6 | C7 | C9 | 63.7° | 60.0° |
| H6A | C6 | C7 | C8 | 177.4° | 60.0° |
| H6A | C6 | C7 | O1 | 61.3° | 60.0° |
| H6A | C6 | C7 | C9 | 56.3° | 179.9° |
| C8 | C7 | O1 | C9 | 116.6° | 120.0° |
| C8 | C7 | C9 | H9 | 55.8° | 60.0° |
| C8 | C7 | C9 | H9A | 64.2° | 60.0° |
| C8 | C7 | C9 | H9B | 175.8° | 180.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 120.0° |
| C8 | C7 | O1 | HO1 | 55.5° | 60.1° |
| O1 | C7 | C9 | H9 | 60.6° | 180.0° |
| O1 | C7 | C9 | H9A | 179.4° | 59.9° |
| O1 | C7 | C9 | H9B | 59.4° | 60.1° |
| O1 | C7 | C8 | H8 | 57.5° | 60.0° |
| O1 | C7 | C8 | H8A | 62.4° | 60.0° |
| O1 | C7 | C8 | H8B | 177.6° | 180.0° |
| C7 | C9 | H9 | H9A | 120.0° | 120.1° |
| C7 | C9 | H9 | H9B | 120.0° | 119.9° |
| C7 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C7 | C8 | H8 | 58.3° | 180.0° |
| C9 | C7 | C8 | H8A | 178.3° | 60.0° |
| C9 | C7 | C8 | H8B | 61.7° | 60.0° |
| C9 | C7 | O1 | HO1 | 61.1° | 180.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
