0CK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C12 | sing | 1.38Å | 1.36Å | |
| N4 | C12 | doub | 1.33Å | 1.40Å | Aromatic |
| N4 | C11 | sing | 1.32Å | 1.39Å | Aromatic |
| C12 | N5 | sing | 1.32Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| N5 | C13 | doub | 1.33Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C10 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
| C13 | C7 | sing | 1.47Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | doub | 1.39Å | 1.52Å | Aromatic |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| F1 | C2 | sing | 1.35Å | 1.37Å | |
| C19 | C14 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | doub | 1.39Å | 1.47Å | Aromatic |
| N2 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C9 | sing | 1.48Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C9 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.47Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C12 | N4 | 119.0° | 119.2° |
| N1 | C12 | N5 | 118.0° | 119.2° |
| C12 | N1 | H4 | 109.5° | 120.0° |
| C12 | N1 | H5 | 109.5° | 119.9° |
| C12 | N4 | C11 | 119.4° | 121.1° |
| N4 | C12 | N5 | 123.0° | 121.7° |
| N4 | C11 | C10 | 120.2° | 119.4° |
| N4 | C11 | H3 | 119.9° | 120.4° |
| C12 | N5 | C13 | 120.0° | 120.5° |
| C11 | C10 | C13 | 120.3° | 118.4° |
| C11 | C10 | H2 | 119.8° | 120.8° |
| C10 | C11 | H3 | 119.9° | 120.3° |
| N5 | C13 | C10 | 117.1° | 119.0° |
| N5 | C13 | C7 | 120.4° | 120.5° |
| C16 | C17 | C18 | 112.7° | 109.5° |
| C17 | C16 | C15 | 114.2° | 109.4° |
| C17 | C16 | H9 | 108.3° | 109.5° |
| C17 | C16 | H10 | 108.3° | 109.5° |
| C16 | C17 | H11 | 108.7° | 109.5° |
| C16 | C17 | H12 | 108.6° | 109.5° |
| C17 | C18 | C19 | 111.6° | 109.5° |
| C18 | C17 | H11 | 108.6° | 109.4° |
| C18 | C17 | H12 | 108.7° | 109.4° |
| C17 | C18 | H13 | 109.0° | 109.4° |
| C17 | C18 | H14 | 108.9° | 109.5° |
| C10 | C13 | C7 | 122.4° | 120.5° |
| C13 | C10 | H2 | 119.8° | 120.8° |
| C13 | C7 | N2 | 124.6° | 127.0° |
| C13 | C7 | C9 | 129.7° | 127.0° |
| C16 | C15 | N2 | 115.6° | 109.4° |
| C16 | C15 | C14 | 110.3° | 109.5° |
| C16 | C15 | H8 | 102.7° | 109.5° |
| C15 | C16 | H9 | 108.3° | 109.4° |
| C15 | C16 | H10 | 108.3° | 109.4° |
| C6 | C1 | C2 | 117.3° | 120.1° |
| C1 | C6 | C5 | 122.3° | 119.9° |
| C6 | C1 | H17 | 121.3° | 119.9° |
| C1 | C6 | H20 | 118.8° | 120.0° |
| C1 | C2 | F1 | 117.8° | 119.9° |
| C1 | C2 | C3 | 122.1° | 120.2° |
| C2 | C1 | H17 | 121.3° | 120.0° |
| C18 | C19 | C14 | 111.6° | 109.4° |
| C19 | C18 | H13 | 108.9° | 109.4° |
| C19 | C18 | H14 | 108.9° | 109.5° |
| C18 | C19 | H15 | 108.9° | 109.4° |
| C18 | C19 | H16 | 108.9° | 109.5° |
| C6 | C5 | C9 | 118.5° | 120.1° |
| C6 | C5 | C4 | 118.9° | 119.8° |
| C5 | C6 | H20 | 118.8° | 120.1° |
| N2 | C7 | C9 | 105.7° | 106.1° |
| C7 | N2 | C15 | 132.0° | 126.3° |
| C7 | N2 | C8 | 104.3° | 107.4° |
| C7 | C9 | C5 | 129.9° | 126.3° |
| C7 | C9 | N3 | 108.7° | 107.3° |
| N2 | C15 | C14 | 119.5° | 109.5° |
| C15 | N2 | C8 | 123.4° | 126.3° |
| N2 | C15 | H8 | 103.3° | 109.4° |
| C15 | C14 | C19 | 113.9° | 109.5° |
| C15 | C14 | H6 | 108.3° | 109.5° |
| C15 | C14 | H7 | 108.4° | 109.5° |
| C14 | C15 | H8 | 102.7° | 109.5° |
| F1 | C2 | C3 | 120.0° | 119.9° |
| C19 | C14 | H6 | 108.4° | 109.5° |
| C19 | C14 | H7 | 108.4° | 109.4° |
| C14 | C19 | H15 | 108.9° | 109.5° |
| C14 | C19 | H16 | 108.9° | 109.5° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | H18 | 120.2° | 119.9° |
| N2 | C8 | N3 | 117.7° | 109.6° |
| N2 | C8 | H1 | 121.2° | 125.1° |
| C9 | C5 | C4 | 122.5° | 120.1° |
| C5 | C9 | N3 | 121.3° | 126.4° |
| C5 | C4 | C3 | 119.6° | 119.9° |
| C5 | C4 | H19 | 120.1° | 120.0° |
| C9 | N3 | C8 | 103.7° | 109.6° |
| N3 | C8 | H1 | 121.2° | 125.2° |
| C4 | C3 | H18 | 120.2° | 120.0° |
| C3 | C4 | H19 | 120.2° | 120.1° |
| H4 | N1 | H5 | 109.5° | 120.0° |
| H6 | C14 | H7 | 109.4° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C12 | N4 | N5 | 179.6° | 180.0° |
| N1 | C12 | N4 | C11 | 179.5° | 180.0° |
| N1 | C12 | N5 | C13 | 179.5° | 180.0° |
| C12 | N1 | H4 | H5 | 120.0° | 179.9° |
| C12 | N4 | C11 | C10 | 0.0° | 0.0° |
| N4 | C12 | N5 | C13 | 0.2° | 0.0° |
| C12 | N4 | C11 | H3 | 180.0° | 180.0° |
| N4 | C12 | N1 | H4 | 0.0° | 0.0° |
| N4 | C12 | N1 | H5 | 120.0° | 180.0° |
| C11 | N4 | C12 | N5 | 0.1° | 0.0° |
| N4 | C11 | C10 | H3 | 180.0° | 180.0° |
| N4 | C11 | C10 | C13 | 0.0° | 0.0° |
| N4 | C11 | C10 | H2 | 180.0° | 179.7° |
| C12 | N5 | C13 | C10 | 0.1° | 0.1° |
| C12 | N5 | C13 | C7 | 178.7° | 179.7° |
| N5 | C12 | N1 | H4 | 179.7° | 180.0° |
| N5 | C12 | N1 | H5 | 59.7° | 0.1° |
| C11 | C10 | C13 | N5 | 0.0° | 0.1° |
| C11 | C10 | C13 | H2 | 180.0° | 179.7° |
| C11 | C10 | C13 | C7 | 178.8° | 179.7° |
| N5 | C13 | C10 | C7 | 178.8° | 179.7° |
| N5 | C13 | C7 | N2 | 28.6° | 140.0° |
| N5 | C13 | C7 | C9 | 153.7° | 40.2° |
| N5 | C13 | C10 | H2 | 180.0° | 179.7° |
| C16 | C17 | C18 | H11 | 120.5° | 120.0° |
| C16 | C17 | C18 | H12 | 120.5° | 120.1° |
| C17 | C16 | C15 | H9 | 120.7° | 120.0° |
| C17 | C16 | C15 | H10 | 120.7° | 120.0° |
| C16 | C17 | C18 | C19 | 50.5° | 60.0° |
| C17 | C16 | C15 | N2 | 170.3° | 180.0° |
| C17 | C16 | C15 | C14 | 50.3° | 60.0° |
| C17 | C16 | C15 | H8 | 58.6° | 60.0° |
| C17 | C16 | H9 | H10 | 117.9° | 120.1° |
| C16 | C17 | H11 | H12 | 118.5° | 120.0° |
| C16 | C17 | C18 | H13 | 69.8° | 59.9° |
| C16 | C17 | C18 | H14 | 170.8° | 180.0° |
| C18 | C17 | C16 | C15 | 50.2° | 60.0° |
| C17 | C18 | C19 | H13 | 120.3° | 120.0° |
| C17 | C18 | C19 | H14 | 120.3° | 120.1° |
| C17 | C18 | C19 | C14 | 52.8° | 59.9° |
| C18 | C17 | C16 | H9 | 170.9° | 60.0° |
| C18 | C17 | C16 | H10 | 70.5° | 179.9° |
| C18 | C17 | H11 | H12 | 118.5° | 119.9° |
| C17 | C18 | H13 | H14 | 119.1° | 120.1° |
| C17 | C18 | C19 | H15 | 173.1° | 60.0° |
| C17 | C18 | C19 | H16 | 67.6° | 179.9° |
| C10 | C13 | C7 | N2 | 150.2° | 39.7° |
| C10 | C13 | C7 | C9 | 27.5° | 140.1° |
| C13 | C10 | C11 | H3 | 180.0° | 180.0° |
| C13 | C7 | N2 | C9 | 178.2° | 179.8° |
| C13 | C7 | N2 | C15 | 8.1° | 0.2° |
| C13 | C7 | N2 | C8 | 177.0° | 179.7° |
| C13 | C7 | C9 | C5 | 6.9° | 0.2° |
| C13 | C7 | C9 | N3 | 176.7° | 179.7° |
| C7 | C13 | C10 | H2 | 1.2° | 0.0° |
| C16 | C15 | N2 | C7 | 80.4° | 124.0° |
| C16 | C15 | N2 | C14 | 135.4° | 120.0° |
| C16 | C15 | N2 | H8 | 111.4° | 120.0° |
| C16 | C15 | C14 | H8 | 108.9° | 120.0° |
| C16 | C15 | C14 | C19 | 53.1° | 60.0° |
| C16 | C15 | N2 | C8 | 93.6° | 56.1° |
| C16 | C15 | C14 | H6 | 173.8° | 180.0° |
| C16 | C15 | C14 | H7 | 67.6° | 60.0° |
| C15 | C16 | H9 | H10 | 117.9° | 120.0° |
| C15 | C16 | C17 | H11 | 170.7° | 180.0° |
| C15 | C16 | C17 | H12 | 70.3° | 60.0° |
| C6 | C1 | C2 | H17 | 180.0° | 179.8° |
| C1 | C6 | C5 | H20 | 180.0° | 179.9° |
| C6 | C1 | C2 | F1 | 178.6° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | C9 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | F1 | C3 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H18 | 179.7° | 180.0° |
| C2 | C1 | C6 | H20 | 179.9° | 180.0° |
| C18 | C19 | C14 | C15 | 55.4° | 60.0° |
| C18 | C19 | C14 | H15 | 120.3° | 120.0° |
| C18 | C19 | C14 | H16 | 120.3° | 120.0° |
| C18 | C19 | C14 | H6 | 176.0° | 180.0° |
| C18 | C19 | C14 | H7 | 65.3° | 60.0° |
| C19 | C18 | C17 | H11 | 171.0° | 179.9° |
| C19 | C18 | C17 | H12 | 69.9° | 60.1° |
| C19 | C18 | H13 | H14 | 119.0° | 120.0° |
| C18 | C19 | H15 | H16 | 119.0° | 120.0° |
| C6 | C5 | C9 | C7 | 46.2° | 35.1° |
| C6 | C5 | C9 | C4 | 179.0° | 179.9° |
| C6 | C5 | C9 | N3 | 129.8° | 144.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | H17 | 179.9° | 179.7° |
| C6 | C5 | C4 | H19 | 179.9° | 179.9° |
| C7 | N2 | C15 | C8 | 174.0° | 179.9° |
| C7 | N2 | C15 | C14 | 144.1° | 116.0° |
| N2 | C7 | C9 | C5 | 175.1° | 180.0° |
| N2 | C7 | C9 | N3 | 1.3° | 0.0° |
| C7 | N2 | C8 | N3 | 0.7° | 0.0° |
| C7 | N2 | C8 | H1 | 179.3° | 180.0° |
| C7 | N2 | C15 | H8 | 30.9° | 4.0° |
| C9 | C7 | N2 | C15 | 173.7° | 180.0° |
| C9 | C7 | N2 | C8 | 1.1° | 0.1° |
| C7 | C9 | C5 | N3 | 176.0° | 179.9° |
| C7 | C9 | C5 | C4 | 134.8° | 145.0° |
| C7 | C9 | N3 | C8 | 0.9° | 0.0° |
| N2 | C15 | C14 | H8 | 113.5° | 120.0° |
| N2 | C15 | C14 | C19 | 169.4° | 180.0° |
| C15 | N2 | C8 | N3 | 174.7° | 180.0° |
| C15 | N2 | C8 | H1 | 5.3° | 0.0° |
| N2 | C15 | C14 | H6 | 48.7° | 60.0° |
| N2 | C15 | C14 | H7 | 70.0° | 60.0° |
| N2 | C15 | C16 | H9 | 49.7° | 60.0° |
| N2 | C15 | C16 | H10 | 69.0° | 60.0° |
| C15 | C14 | C19 | H6 | 120.7° | 120.1° |
| C15 | C14 | C19 | H7 | 120.7° | 120.0° |
| C14 | C15 | N2 | C8 | 41.9° | 63.9° |
| C15 | C14 | H6 | H7 | 118.0° | 120.0° |
| C14 | C15 | C16 | H9 | 171.0° | 60.0° |
| C14 | C15 | C16 | H10 | 70.4° | 180.0° |
| C15 | C14 | C19 | H15 | 175.7° | 60.0° |
| C15 | C14 | C19 | H16 | 64.9° | 180.0° |
| F1 | C2 | C3 | C4 | 178.6° | 180.0° |
| F1 | C2 | C1 | H17 | 1.4° | 0.3° |
| F1 | C2 | C3 | H18 | 1.4° | 0.0° |
| C19 | C14 | H6 | H7 | 118.0° | 119.9° |
| C19 | C14 | C15 | H8 | 55.8° | 60.0° |
| C14 | C19 | C18 | H13 | 67.6° | 60.0° |
| C14 | C19 | C18 | H14 | 173.1° | 180.0° |
| C14 | C19 | H15 | H16 | 119.0° | 120.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H18 | 180.0° | 180.0° |
| C3 | C2 | C1 | H17 | 179.7° | 179.8° |
| C2 | C3 | C4 | H19 | 179.9° | 180.0° |
| N2 | C8 | N3 | C9 | 0.2° | 0.0° |
| N2 | C8 | N3 | H1 | 180.0° | 180.0° |
| C8 | N2 | C15 | H8 | 155.1° | 176.1° |
| C5 | C9 | N3 | C8 | 175.9° | 180.0° |
| C9 | C5 | C4 | C3 | 179.1° | 179.9° |
| C9 | C5 | C4 | H19 | 0.8° | 0.0° |
| C9 | C5 | C6 | H20 | 0.8° | 0.1° |
| C4 | C5 | C9 | N3 | 49.2° | 35.0° |
| C5 | C4 | C3 | H19 | 180.0° | 179.9° |
| C5 | C4 | C3 | H18 | 179.9° | 180.0° |
| C4 | C5 | C6 | H20 | 179.9° | 180.0° |
| C9 | N3 | C8 | H1 | 179.8° | 180.0° |
| H2 | C10 | C11 | H3 | 0.0° | 0.3° |
| H6 | C14 | C15 | H8 | 64.8° | 60.0° |
| H6 | C14 | C19 | H15 | 63.6° | 60.1° |
| H6 | C14 | C19 | H16 | 55.7° | 60.0° |
| H7 | C14 | C15 | H8 | 176.5° | 180.0° |
| H7 | C14 | C19 | H15 | 55.0° | 180.0° |
| H7 | C14 | C19 | H16 | 174.4° | 59.9° |
| H8 | C15 | C16 | H9 | 62.0° | 180.0° |
| H8 | C15 | C16 | H10 | 179.3° | 60.0° |
| H9 | C16 | C17 | H11 | 68.6° | 60.0° |
| H9 | C16 | C17 | H12 | 50.4° | 180.0° |
| H10 | C16 | C17 | H11 | 50.0° | 60.0° |
| H10 | C16 | C17 | H12 | 169.0° | 59.9° |
| H11 | C17 | C18 | H13 | 50.7° | 60.1° |
| H11 | C17 | C18 | H14 | 68.7° | 59.9° |
| H12 | C17 | C18 | H13 | 169.7° | 180.0° |
| H12 | C17 | C18 | H14 | 50.4° | 60.0° |
| H13 | C18 | C19 | H15 | 52.7° | 180.0° |
| H13 | C18 | C19 | H16 | 172.1° | 60.0° |
| H14 | C18 | C19 | H15 | 66.6° | 60.0° |
| H14 | C18 | C19 | H16 | 52.8° | 60.0° |
| H17 | C1 | C6 | H20 | 0.1° | 0.2° |
| H18 | C3 | C4 | H19 | 0.1° | 0.0° |
