P66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | N6 | sing | 1.28Å | 1.24Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.24Å | Aromatic |
| N3 | C1 | sing | 1.37Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| F1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | F2 | sing | 1.35Å | 1.34Å | |
| N4 | C7 | sing | 1.39Å | 1.34Å | |
| C7 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.73Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C19 | N5 | sing | 1.46Å | 1.47Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N5 | C18 | sing | 1.35Å | 1.34Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O1 | C18 | doub | 1.22Å | 1.23Å | |
| C18 | C14 | sing | 1.48Å | 1.54Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | N4 | sing | 1.40Å | 1.34Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N6 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.41Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.33Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | N6 | 123.1° | 122.8° |
| N1 | C7 | N4 | 120.7° | 120.5° |
| N1 | C7 | C2 | 118.2° | 119.0° |
| N1 | N6 | C11 | 123.0° | 123.1° |
| N2 | N3 | C1 | 110.6° | 108.1° |
| N2 | N3 | C4 | 124.7° | 125.9° |
| N3 | N2 | C3 | 109.9° | 109.7° |
| C1 | N3 | C4 | 124.7° | 125.9° |
| N3 | C1 | C11 | 135.4° | 135.5° |
| N3 | C1 | C2 | 106.1° | 106.6° |
| N3 | C4 | C5 | 120.7° | 120.1° |
| N3 | C4 | C6 | 120.3° | 120.0° |
| C5 | C4 | C6 | 119.0° | 119.9° |
| C4 | C5 | F1 | 120.0° | 120.1° |
| C4 | C5 | C8 | 120.4° | 119.9° |
| C4 | C6 | C10 | 120.9° | 119.9° |
| C4 | C6 | F2 | 120.0° | 120.1° |
| F1 | C5 | C8 | 119.6° | 120.0° |
| C5 | C8 | C9 | 120.4° | 120.1° |
| C5 | C8 | H8 | 119.8° | 120.0° |
| C10 | C6 | F2 | 119.2° | 120.0° |
| C6 | C10 | C9 | 119.7° | 120.1° |
| C6 | C10 | H10 | 120.1° | 119.9° |
| N4 | C7 | C2 | 121.1° | 120.5° |
| C7 | N4 | C12 | 122.4° | 120.0° |
| C7 | N4 | HN4 | 118.8° | 120.0° |
| C7 | C2 | C1 | 118.1° | 117.7° |
| C7 | C2 | C3 | 136.3° | 135.3° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.2° |
| C8 | C9 | H9 | 120.2° | 119.9° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C10 | C9 | H9 | 120.2° | 119.9° |
| C14 | C13 | C12 | 120.8° | 119.8° |
| C14 | C13 | H13 | 119.6° | 120.1° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C13 | C14 | C18 | 119.0° | 120.1° |
| C12 | C13 | H13 | 119.6° | 120.1° |
| C13 | C12 | C17 | 119.2° | 120.0° |
| C13 | C12 | N4 | 119.2° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C15 | C14 | C18 | 121.1° | 120.1° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.2° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C12 | C17 | C16 | 120.1° | 120.1° |
| C12 | C17 | CL1 | 121.3° | 119.9° |
| C17 | C12 | N4 | 121.6° | 120.0° |
| C16 | C17 | CL1 | 118.6° | 119.9° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C21 | C20 | C19 | 60.3° | 60.0° |
| C21 | C20 | H20 | 130.7° | 117.5° |
| C21 | C20 | H20A | 130.7° | 117.5° |
| C20 | C21 | C19 | 60.1° | 60.0° |
| C20 | C21 | H21 | 130.8° | 117.5° |
| C20 | C21 | H21A | 130.9° | 117.6° |
| C19 | C20 | H20 | 130.7° | 117.4° |
| C19 | C20 | H20A | 130.7° | 117.5° |
| C20 | C19 | C21 | 59.6° | 60.0° |
| C20 | C19 | N5 | 115.6° | 117.5° |
| C20 | C19 | H19 | 135.3° | 117.4° |
| H20 | C20 | H20A | 82.1° | 115.6° |
| C19 | C21 | H21 | 130.9° | 117.5° |
| C19 | C21 | H21A | 130.8° | 117.5° |
| C21 | C19 | N5 | 115.6° | 117.5° |
| C21 | C19 | H19 | 135.2° | 117.5° |
| H21 | C21 | H21A | 81.8° | 115.5° |
| N5 | C19 | H19 | 95.1° | 115.6° |
| C19 | N5 | C18 | 123.7° | 120.0° |
| C19 | N5 | HN5 | 118.1° | 120.0° |
| C18 | N5 | HN5 | 118.1° | 120.0° |
| N5 | C18 | O1 | 124.7° | 120.0° |
| N5 | C18 | C14 | 115.5° | 120.0° |
| O1 | C18 | C14 | 119.8° | 120.0° |
| C12 | N4 | HN4 | 118.8° | 120.0° |
| N6 | C11 | C1 | 119.2° | 119.5° |
| N6 | C11 | H11 | 120.4° | 120.3° |
| C1 | C11 | H11 | 120.4° | 120.2° |
| C11 | C1 | C2 | 118.4° | 117.9° |
| C1 | C2 | C3 | 105.7° | 107.0° |
| C2 | C3 | N2 | 107.7° | 108.7° |
| C2 | C3 | H3 | 126.2° | 125.7° |
| N2 | C3 | H3 | 126.1° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | N4 | C2 | 180.0° | 180.0° |
| N1 | C7 | N4 | C12 | 1.7° | 6.2° |
| N1 | C7 | N4 | HN4 | 178.3° | 173.8° |
| C7 | N1 | N6 | C11 | 0.1° | 0.0° |
| N1 | C7 | C2 | C1 | 0.2° | 0.0° |
| N1 | C7 | C2 | C3 | 180.0° | 180.0° |
| N6 | N1 | C7 | N4 | 179.8° | 180.0° |
| N6 | N1 | C7 | C2 | 0.2° | 0.0° |
| N1 | N6 | C11 | C1 | 0.1° | 0.0° |
| N1 | N6 | C11 | H11 | 179.9° | 180.0° |
| N2 | N3 | C1 | C4 | 179.9° | 180.0° |
| N2 | N3 | C4 | C5 | 93.5° | 130.4° |
| N2 | N3 | C4 | C6 | 86.4° | 49.2° |
| N2 | N3 | C1 | C11 | 179.9° | 180.0° |
| N2 | N3 | C1 | C2 | 0.1° | 0.0° |
| N3 | N2 | C3 | C2 | 0.0° | 0.0° |
| N3 | N2 | C3 | H3 | 180.0° | 180.0° |
| C1 | N3 | C4 | C5 | 86.7° | 49.6° |
| C1 | N3 | C4 | C6 | 93.4° | 130.7° |
| N3 | C1 | C2 | C7 | 179.8° | 180.0° |
| N3 | C1 | C11 | N6 | 179.8° | 179.9° |
| N3 | C1 | C11 | C2 | 179.7° | 179.9° |
| N3 | C1 | C11 | H11 | 0.2° | 0.0° |
| N3 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N3 | N2 | C3 | 0.1° | 0.0° |
| N3 | C4 | C5 | C6 | 179.9° | 179.7° |
| N3 | C4 | C5 | F1 | 0.2° | 0.1° |
| N3 | C4 | C5 | C8 | 179.9° | 180.0° |
| N3 | C4 | C6 | C10 | 179.8° | 180.0° |
| N3 | C4 | C6 | F2 | 0.3° | 0.0° |
| C4 | N3 | C1 | C11 | 0.0° | 0.1° |
| C4 | N3 | C1 | C2 | 179.7° | 180.0° |
| C4 | N3 | N2 | C3 | 179.8° | 180.0° |
| C4 | C5 | F1 | C8 | 179.7° | 179.9° |
| C5 | C4 | C6 | C10 | 0.1° | 0.3° |
| C5 | C4 | C6 | F2 | 179.8° | 179.7° |
| C4 | C5 | C8 | C9 | 0.3° | 0.0° |
| C4 | C5 | C8 | H8 | 179.7° | 180.0° |
| C6 | C4 | C5 | F1 | 179.8° | 179.8° |
| C6 | C4 | C5 | C8 | 0.1° | 0.3° |
| C4 | C6 | C10 | F2 | 179.9° | 180.0° |
| C4 | C6 | C10 | C9 | 0.1° | 0.0° |
| C4 | C6 | C10 | H10 | 179.8° | 180.0° |
| F1 | C5 | C8 | C9 | 180.0° | 179.9° |
| F1 | C5 | C8 | H8 | 0.0° | 0.1° |
| C5 | C8 | C9 | H8 | 180.0° | 180.0° |
| C5 | C8 | C9 | C10 | 0.3° | 0.3° |
| C5 | C8 | C9 | H9 | 179.7° | 180.0° |
| C6 | C10 | C9 | C8 | 0.1° | 0.3° |
| C6 | C10 | C9 | H10 | 180.0° | 180.0° |
| C6 | C10 | C9 | H9 | 179.9° | 180.0° |
| F2 | C6 | C10 | C9 | 179.7° | 180.0° |
| F2 | C6 | C10 | H10 | 0.3° | 0.0° |
| C7 | N4 | C12 | C13 | 79.4° | 19.7° |
| C7 | N4 | C12 | C17 | 100.9° | 160.4° |
| C7 | N4 | C12 | HN4 | 180.0° | 180.0° |
| N4 | C7 | C2 | C1 | 179.8° | 180.0° |
| N4 | C7 | C2 | C3 | 0.1° | 0.0° |
| C2 | C7 | N4 | C12 | 178.3° | 173.8° |
| C2 | C7 | N4 | HN4 | 1.7° | 6.2° |
| C7 | C2 | C1 | C11 | 0.0° | 0.0° |
| C7 | C2 | C1 | C3 | 179.9° | 180.0° |
| C7 | C2 | C3 | N2 | 179.8° | 180.0° |
| C7 | C2 | C3 | H3 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.9° | 179.6° |
| H8 | C8 | C9 | C10 | 179.7° | 179.7° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.7° |
| C13 | C14 | C15 | C18 | 179.2° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H15 | 179.4° | 179.7° |
| C14 | C13 | C12 | C17 | 0.2° | 0.3° |
| C13 | C14 | C18 | N5 | 178.3° | 180.0° |
| C13 | C14 | C18 | O1 | 0.9° | 0.0° |
| C14 | C13 | C12 | N4 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | C17 | N4 | 179.7° | 179.9° |
| C13 | C12 | C17 | C16 | 0.3° | 0.6° |
| C13 | C12 | C17 | CL1 | 179.8° | 179.9° |
| C12 | C13 | C14 | C18 | 179.8° | 179.9° |
| C13 | C12 | N4 | HN4 | 100.6° | 160.3° |
| H13 | C13 | C14 | C15 | 179.4° | 179.7° |
| H13 | C13 | C12 | C17 | 179.8° | 180.0° |
| H13 | C13 | C14 | C18 | 0.2° | 0.3° |
| H13 | C13 | C12 | N4 | 0.1° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.4° |
| C15 | C14 | C18 | N5 | 0.9° | 0.0° |
| C15 | C14 | C18 | O1 | 179.9° | 179.9° |
| C14 | C15 | C16 | H16 | 179.9° | 179.8° |
| C15 | C16 | C17 | C12 | 0.3° | 0.6° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | CL1 | 179.8° | 180.0° |
| C16 | C15 | C14 | C18 | 179.7° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C14 | C18 | 0.3° | 0.4° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| C12 | C17 | C16 | CL1 | 179.5° | 179.4° |
| C12 | C17 | C16 | H16 | 179.7° | 179.5° |
| C17 | C12 | N4 | HN4 | 79.1° | 19.6° |
| C16 | C17 | C12 | N4 | 179.4° | 179.4° |
| CL1 | C17 | C16 | H16 | 0.2° | 0.2° |
| CL1 | C17 | C12 | N4 | 0.1° | 0.0° |
| C21 | C20 | C19 | H20 | 120.0° | 107.5° |
| C21 | C20 | C19 | H20A | 120.0° | 107.5° |
| C21 | C20 | H20 | H20A | 138.5° | 145.8° |
| C20 | C21 | C19 | H21 | 120.0° | 107.4° |
| C20 | C21 | C19 | H21A | 120.0° | 107.6° |
| C20 | C21 | H21 | H21A | 138.6° | 145.7° |
| C21 | C20 | C19 | N5 | 106.0° | 107.5° |
| C21 | C20 | C19 | H19 | 125.3° | 107.5° |
| C19 | C20 | H20 | H20A | 138.5° | 145.6° |
| C20 | C19 | N5 | H19 | 146.6° | 145.7° |
| C20 | C19 | N5 | C18 | 62.9° | 155.0° |
| C20 | C19 | N5 | HN5 | 117.2° | 25.0° |
| H20 | C20 | C21 | H21 | 120.0° | 145.1° |
| H20 | C20 | C21 | H21A | 0.0° | 0.1° |
| H20 | C20 | C19 | N5 | 14.0° | 0.0° |
| H20 | C20 | C19 | H19 | 114.7° | 145.0° |
| H20A | C20 | C21 | H21 | 0.0° | 0.1° |
| H20A | C20 | C21 | H21A | 120.0° | 145.0° |
| H20A | C20 | C19 | N5 | 134.1° | 145.0° |
| H20A | C20 | C19 | H19 | 5.4° | 0.1° |
| C19 | C21 | H21 | H21A | 138.6° | 145.7° |
| C21 | C19 | N5 | H19 | 146.5° | 145.7° |
| C21 | C19 | N5 | C18 | 129.8° | 136.4° |
| C21 | C19 | N5 | HN5 | 50.2° | 43.7° |
| H21 | C21 | C19 | N5 | 134.1° | 145.0° |
| H21 | C21 | C19 | H19 | 5.4° | 0.0° |
| H21A | C21 | C19 | N5 | 14.1° | 0.0° |
| H21A | C21 | C19 | H19 | 114.6° | 145.0° |
| C19 | N5 | C18 | HN5 | 180.0° | 180.0° |
| C19 | N5 | C18 | O1 | 0.5° | 0.1° |
| C19 | N5 | C18 | C14 | 179.7° | 180.0° |
| H19 | C19 | N5 | C18 | 83.7° | 9.3° |
| H19 | C19 | N5 | HN5 | 96.3° | 170.7° |
| N5 | C18 | O1 | C14 | 179.2° | 180.0° |
| HN5 | N5 | C18 | O1 | 179.5° | 180.0° |
| HN5 | N5 | C18 | C14 | 0.3° | 0.0° |
| N6 | C11 | C1 | H11 | 180.0° | 180.0° |
| N6 | C11 | C1 | C2 | 0.1° | 0.0° |
| C11 | C1 | C2 | C3 | 179.9° | 180.0° |
| H11 | C11 | C1 | C2 | 179.9° | 180.0° |
| C1 | C2 | C3 | N2 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C3 | N2 | H3 | 180.0° | 179.9° |
