0KQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N5 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.53Å | |
| C17 | C6 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | C18 | sing | 1.53Å | 1.49Å | |
| C15 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C19 | CL1 | sing | 1.74Å | 1.74Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| N1 | C3 | sing | 1.37Å | 1.36Å | |
| C1 | N2 | sing | 1.35Å | 1.37Å | |
| C3 | N2 | sing | 1.37Å | 1.41Å | |
| C3 | N3 | doub | 1.30Å | 1.33Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.0° | 120.1° |
| C8 | C9 | C10 | 120.7° | 119.9° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | H9 | 119.6° | 120.1° |
| C8 | C7 | C5 | 120.4° | 120.2° |
| C8 | C7 | H7 | 119.8° | 119.9° |
| C7 | C8 | H8 | 120.0° | 119.9° |
| C9 | C10 | C12 | 121.2° | 120.1° |
| C9 | C10 | C11 | 118.6° | 119.7° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C7 | C5 | C11 | 119.2° | 120.1° |
| C7 | C5 | C2 | 120.9° | 119.9° |
| C5 | C7 | H7 | 119.8° | 119.9° |
| N5 | C13 | C12 | 124.3° | 120.6° |
| C13 | N5 | C15 | 117.9° | 121.9° |
| N5 | C13 | H11 | 117.9° | 119.7° |
| C13 | C12 | C10 | 122.3° | 120.5° |
| C13 | C12 | C16 | 117.3° | 119.0° |
| C12 | C13 | H11 | 117.9° | 119.7° |
| C12 | C10 | C11 | 120.2° | 120.1° |
| C10 | C12 | C16 | 120.3° | 120.5° |
| C10 | C11 | C5 | 120.9° | 119.9° |
| C10 | C11 | H10 | 119.5° | 120.1° |
| N5 | C15 | C19 | 121.2° | 121.0° |
| N5 | C15 | H12 | 119.4° | 119.5° |
| C12 | C16 | C19 | 118.1° | 118.3° |
| C12 | C16 | H13 | 121.0° | 120.9° |
| C11 | C5 | C2 | 119.8° | 120.0° |
| C5 | C11 | H10 | 119.6° | 120.0° |
| C5 | C2 | C6 | 117.3° | 110.5° |
| C5 | C2 | N1 | 110.0° | 110.4° |
| C5 | C2 | C1 | 109.7° | 110.5° |
| C6 | C17 | C18 | 59.8° | 60.0° |
| C17 | C6 | C2 | 118.4° | 117.5° |
| C17 | C6 | C18 | 59.9° | 60.0° |
| C17 | C6 | H6 | 115.1° | 117.5° |
| C6 | C17 | H14 | 120.0° | 117.5° |
| C6 | C17 | H15 | 120.0° | 117.5° |
| C17 | C18 | C6 | 60.3° | 60.0° |
| C18 | C17 | H14 | 120.0° | 117.5° |
| C18 | C17 | H15 | 120.0° | 117.5° |
| C17 | C18 | H16 | 120.0° | 117.5° |
| C17 | C18 | H17 | 120.0° | 117.5° |
| C2 | C6 | C18 | 122.6° | 117.5° |
| C6 | C2 | N1 | 111.0° | 110.4° |
| C6 | C2 | C1 | 105.3° | 110.5° |
| C2 | C6 | H6 | 114.6° | 115.6° |
| C18 | C6 | H6 | 115.3° | 117.5° |
| C6 | C18 | H16 | 119.9° | 117.5° |
| C6 | C18 | H17 | 119.9° | 117.5° |
| C15 | C19 | C16 | 121.2° | 119.2° |
| C15 | C19 | CL1 | 119.7° | 120.4° |
| C19 | C15 | H12 | 119.4° | 119.4° |
| C16 | C19 | CL1 | 119.1° | 120.4° |
| C19 | C16 | H13 | 120.9° | 120.8° |
| N1 | C2 | C1 | 102.4° | 104.4° |
| C2 | N1 | C3 | 108.0° | 106.5° |
| C2 | N1 | H18 | 126.0° | 126.8° |
| C2 | C1 | O1 | 127.1° | 126.7° |
| C2 | C1 | N2 | 107.4° | 106.5° |
| O1 | C1 | N2 | 125.5° | 126.8° |
| N1 | C3 | N2 | 112.1° | 111.3° |
| N1 | C3 | N3 | 126.6° | 124.3° |
| C3 | N1 | H18 | 126.0° | 126.7° |
| C1 | N2 | C3 | 109.6° | 111.3° |
| C1 | N2 | C4 | 123.9° | 124.4° |
| N2 | C3 | N3 | 121.2° | 124.4° |
| C3 | N2 | C4 | 126.4° | 124.4° |
| C3 | N3 | H1 | 112.0° | 120.0° |
| N2 | C4 | H3 | 109.5° | 109.5° |
| N2 | C4 | H4 | 109.5° | 109.5° |
| N2 | C4 | H5 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.4° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H14 | C17 | H15 | 109.5° | 115.5° |
| H16 | C18 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C5 | 1.2° | 0.0° |
| C8 | C9 | C10 | C12 | 178.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.0° |
| C9 | C8 | C7 | H7 | 178.8° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.0° |
| C8 | C7 | C5 | H7 | 180.0° | 180.0° |
| C8 | C7 | C5 | C11 | 0.5° | 0.0° |
| C8 | C7 | C5 | C2 | 175.9° | 179.7° |
| C7 | C8 | C9 | H9 | 178.9° | 180.0° |
| C9 | C10 | C12 | C13 | 36.3° | 179.7° |
| C9 | C10 | C12 | C11 | 178.8° | 180.0° |
| C9 | C10 | C12 | C16 | 147.9° | 0.0° |
| C9 | C10 | C11 | C5 | 2.6° | 0.1° |
| C10 | C9 | C8 | H8 | 178.9° | 180.0° |
| C9 | C10 | C11 | H10 | 177.4° | 179.8° |
| C7 | C5 | C11 | C10 | 2.5° | 0.1° |
| C7 | C5 | C11 | C2 | 176.5° | 179.7° |
| C7 | C5 | C2 | C6 | 3.7° | 123.4° |
| C7 | C5 | C2 | N1 | 131.8° | 0.9° |
| C7 | C5 | C2 | C1 | 116.3° | 114.1° |
| C5 | C7 | C8 | H8 | 178.8° | 180.0° |
| C7 | C5 | C11 | H10 | 177.5° | 179.8° |
| N5 | C13 | C12 | H11 | 180.0° | 180.0° |
| N5 | C13 | C12 | C10 | 173.5° | 180.0° |
| N5 | C13 | C12 | C16 | 2.4° | 0.2° |
| C13 | N5 | C15 | C19 | 1.9° | 0.3° |
| C13 | N5 | C15 | H12 | 178.2° | 180.0° |
| C13 | C12 | C10 | C16 | 175.8° | 179.8° |
| C13 | C12 | C10 | C11 | 142.5° | 0.3° |
| C12 | C13 | N5 | C15 | 0.1° | 0.0° |
| C13 | C12 | C16 | C19 | 2.9° | 0.2° |
| C13 | C12 | C16 | H13 | 177.0° | 179.7° |
| C12 | C10 | C11 | C5 | 176.2° | 179.9° |
| C10 | C12 | C16 | C19 | 173.0° | 180.0° |
| C12 | C10 | C9 | H9 | 2.0° | 0.0° |
| C12 | C10 | C11 | H10 | 3.8° | 0.2° |
| C10 | C12 | C13 | H11 | 6.5° | 0.0° |
| C10 | C12 | C16 | H13 | 7.0° | 0.1° |
| C11 | C10 | C12 | C16 | 33.3° | 180.0° |
| C10 | C11 | C5 | H10 | 180.0° | 179.9° |
| C10 | C11 | C5 | C2 | 174.0° | 179.8° |
| C11 | C10 | C9 | H9 | 179.2° | 180.0° |
| N5 | C15 | C19 | H12 | 180.0° | 179.8° |
| N5 | C15 | C19 | C16 | 1.2° | 0.3° |
| N5 | C15 | C19 | CL1 | 178.4° | 180.0° |
| C15 | N5 | C13 | H11 | 180.0° | 180.0° |
| C12 | C16 | C19 | C15 | 1.3° | 0.0° |
| C12 | C16 | C19 | H13 | 180.0° | 179.9° |
| C12 | C16 | C19 | CL1 | 179.1° | 179.7° |
| C16 | C12 | C13 | H11 | 177.6° | 179.8° |
| C11 | C5 | C2 | C6 | 179.9° | 56.3° |
| C11 | C5 | C2 | N1 | 51.8° | 178.8° |
| C11 | C5 | C2 | C1 | 60.1° | 66.2° |
| C11 | C5 | C7 | H7 | 179.5° | 180.0° |
| C5 | C2 | C6 | C17 | 89.6° | 108.5° |
| C5 | C2 | C6 | N1 | 127.6° | 122.5° |
| C5 | C2 | C6 | C1 | 122.3° | 122.5° |
| C5 | C2 | C6 | C18 | 160.3° | 177.1° |
| C5 | C2 | N1 | C1 | 116.6° | 118.8° |
| C5 | C2 | C1 | O1 | 58.7° | 61.0° |
| C5 | C2 | N1 | C3 | 122.8° | 118.7° |
| C5 | C2 | C1 | N2 | 120.4° | 118.7° |
| C5 | C2 | C6 | H6 | 51.5° | 37.2° |
| C2 | C5 | C7 | H7 | 4.1° | 0.3° |
| C2 | C5 | C11 | H10 | 6.0° | 0.1° |
| C5 | C2 | N1 | H18 | 57.2° | 61.3° |
| C6 | C17 | C18 | H14 | 109.4° | 107.5° |
| C6 | C17 | C18 | H15 | 109.4° | 107.5° |
| C17 | C6 | C2 | C18 | 70.7° | 68.6° |
| C17 | C6 | C2 | H6 | 141.1° | 145.7° |
| C17 | C6 | C18 | H6 | 105.6° | 107.5° |
| C17 | C6 | C2 | N1 | 38.0° | 14.0° |
| C17 | C6 | C2 | C1 | 148.1° | 129.0° |
| C6 | C17 | H14 | H15 | 144.9° | 145.7° |
| C6 | C17 | C18 | H16 | 109.5° | 107.4° |
| C6 | C17 | C18 | H17 | 109.5° | 107.4° |
| C18 | C17 | H14 | H15 | 144.8° | 145.6° |
| C17 | C18 | H16 | H17 | 144.6° | 145.8° |
| C2 | C6 | C18 | H6 | 148.0° | 145.0° |
| C6 | C2 | N1 | C1 | 111.9° | 118.8° |
| C6 | C2 | C1 | O1 | 68.4° | 61.6° |
| C6 | C2 | N1 | C3 | 105.7° | 118.8° |
| C6 | C2 | C1 | N2 | 112.5° | 118.7° |
| C2 | C6 | C17 | H14 | 137.3° | 145.0° |
| C2 | C6 | C17 | H15 | 3.9° | 0.0° |
| C2 | C6 | C18 | H16 | 144.1° | 0.0° |
| C2 | C6 | C18 | H17 | 3.2° | 145.0° |
| C6 | C2 | N1 | H18 | 74.3° | 61.2° |
| C18 | C6 | C2 | N1 | 32.7° | 54.7° |
| C18 | C6 | C2 | C1 | 77.4° | 60.4° |
| C6 | C18 | H16 | H17 | 144.6° | 145.6° |
| C15 | C19 | C16 | CL1 | 179.5° | 179.7° |
| C15 | C19 | C16 | H13 | 178.6° | 179.9° |
| C16 | C19 | C15 | H12 | 178.9° | 180.0° |
| N1 | C2 | C1 | O1 | 175.5° | 179.7° |
| C2 | N1 | C3 | H18 | 180.0° | 180.0° |
| N1 | C2 | C1 | N2 | 3.6° | 0.0° |
| C2 | N1 | C3 | N2 | 6.9° | 0.0° |
| C2 | N1 | C3 | N3 | 176.9° | 179.9° |
| N1 | C2 | C6 | H6 | 179.1° | 159.7° |
| C2 | C1 | O1 | N2 | 178.9° | 179.7° |
| C1 | C2 | N1 | C3 | 6.2° | 0.0° |
| C2 | C1 | N2 | C3 | 0.2° | 0.0° |
| C2 | C1 | N2 | C4 | 180.0° | 180.0° |
| C1 | C2 | C6 | H6 | 70.8° | 85.3° |
| C1 | C2 | N1 | H18 | 173.8° | 180.0° |
| CL1 | C19 | C15 | H12 | 1.6° | 0.2° |
| CL1 | C19 | C16 | H13 | 0.9° | 0.3° |
| O1 | C1 | N2 | C3 | 179.3° | 179.7° |
| O1 | C1 | N2 | C4 | 0.9° | 0.3° |
| N1 | C3 | N2 | C1 | 4.6° | 0.0° |
| N1 | C3 | N2 | N3 | 176.4° | 179.9° |
| N1 | C3 | N2 | C4 | 175.6° | 180.0° |
| N1 | C3 | N3 | H1 | 175.9° | 180.0° |
| C1 | N2 | C3 | C4 | 179.8° | 180.0° |
| C1 | N2 | C3 | N3 | 179.0° | 180.0° |
| C1 | N2 | C4 | H3 | 180.0° | 90.0° |
| C1 | N2 | C4 | H4 | 60.0° | 150.0° |
| C1 | N2 | C4 | H5 | 60.0° | 30.0° |
| N2 | C3 | N3 | H1 | 0.0° | 0.1° |
| C3 | N2 | C4 | H3 | 0.3° | 90.0° |
| C3 | N2 | C4 | H4 | 120.2° | 29.9° |
| C3 | N2 | C4 | H5 | 119.8° | 150.0° |
| N2 | C3 | N1 | H18 | 173.1° | 179.9° |
| N3 | C3 | N2 | C4 | 0.8° | 0.1° |
| N3 | C3 | N1 | H18 | 3.1° | 0.0° |
| N2 | C4 | H3 | H4 | 120.0° | 120.0° |
| N2 | C4 | H3 | H5 | 120.0° | 120.1° |
| N2 | C4 | H4 | H5 | 120.0° | 120.1° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C17 | H14 | 3.6° | 0.0° |
| H6 | C6 | C17 | H15 | 144.8° | 145.0° |
| H6 | C6 | C18 | H16 | 3.9° | 145.0° |
| H6 | C6 | C18 | H17 | 144.8° | 0.0° |
| H7 | C7 | C8 | H8 | 1.2° | 0.0° |
| H8 | C8 | C9 | H9 | 1.0° | 0.0° |
| H14 | C17 | C18 | H16 | 0.1° | 145.0° |
| H14 | C17 | C18 | H17 | 141.0° | 0.1° |
| H15 | C17 | C18 | H16 | 141.0° | 0.1° |
| H15 | C17 | C18 | H17 | 0.1° | 145.0° |
