I6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | N5 | doub | 1.34Å | 1.40Å | Aromatic |
| N2 | C13 | doub | 1.34Å | 1.40Å | Aromatic |
| N2 | AU1 | sing | 2.05Å | 2.19Å | |
| C10 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N5 | C13 | sing | 1.33Å | 1.31Å | Aromatic |
| CL1 | AU1 | sing | 2.28Å | 2.29Å | |
| C12 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C3 | sing | 1.50Å | 1.49Å | |
| C9 | N3 | doub | 1.34Å | 1.31Å | Aromatic |
| N4 | C2 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | AU1 | sing | 2.05Å | 2.15Å | |
| N3 | C2 | sing | 1.34Å | 1.39Å | Aromatic |
| AU1 | N1 | sing | 1.95Å | 2.08Å | |
| C3 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N9 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.50Å | 1.51Å | |
| N1 | C1 | sing | 1.32Å | 1.38Å | Aromatic |
| C17 | N6 | doub | 1.34Å | 1.35Å | Aromatic |
| C17 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
| N6 | C16 | sing | 1.34Å | 1.36Å | Aromatic |
| N9 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C1 | N8 | doub | 1.34Å | 1.33Å | Aromatic |
| C5 | N8 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C16 | sing | 1.51Å | 1.49Å | |
| C20 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | N7 | doub | 1.34Å | 1.35Å | Aromatic |
| C19 | N7 | sing | 1.34Å | 1.33Å | Aromatic |
| C12 | H1 | sing | 0.94Å | 1.08Å | |
| C9 | H2 | sing | 0.94Å | 1.08Å | |
| C8 | H3 | sing | 0.94Å | 1.08Å | |
| C7 | H4 | sing | 0.94Å | 1.08Å | |
| C10 | H5 | sing | 0.94Å | 1.08Å | |
| C15 | H6 | sing | 0.94Å | 1.08Å | |
| C17 | H7 | sing | 0.94Å | 1.08Å | |
| C19 | H8 | sing | 0.94Å | 1.08Å | |
| C20 | H9 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C15 | C7 | 118.1° | 117.0° |
| C15 | C8 | N2 | 120.6° | 122.5° |
| C15 | C8 | H3 | 119.7° | 119.1° |
| C8 | C15 | H6 | 121.0° | 121.5° |
| C15 | C7 | N5 | 121.0° | 122.7° |
| C15 | C7 | H4 | 119.5° | 118.9° |
| C7 | C15 | H6 | 121.0° | 121.5° |
| C8 | N2 | C13 | 118.6° | 115.2° |
| C8 | N2 | AU1 | 127.1° | 128.9° |
| N2 | C8 | H3 | 119.7° | 118.5° |
| C7 | N5 | C13 | 117.4° | 115.0° |
| N5 | C7 | H4 | 119.5° | 118.3° |
| C13 | N2 | AU1 | 114.1° | 115.9° |
| N2 | C13 | N5 | 124.3° | 127.5° |
| N2 | C13 | C3 | 116.0° | 113.0° |
| N2 | AU1 | CL1 | 106.3° | 102.0° |
| N2 | AU1 | N3 | 150.2° | 155.8° |
| N2 | AU1 | N1 | 75.4° | 77.9° |
| C12 | C10 | C9 | 117.6° | 117.1° |
| C10 | C12 | N4 | 121.4° | 122.7° |
| C10 | C12 | H1 | 119.3° | 118.9° |
| C12 | C10 | H5 | 121.2° | 121.5° |
| C10 | C9 | N3 | 120.0° | 122.4° |
| C10 | C9 | H2 | 120.0° | 119.0° |
| C9 | C10 | H5 | 121.2° | 121.5° |
| N5 | C13 | C3 | 119.6° | 119.5° |
| CL1 | AU1 | N3 | 100.0° | 102.0° |
| CL1 | AU1 | N1 | 174.2° | 175.8° |
| C12 | N4 | C2 | 118.5° | 115.0° |
| N4 | C12 | H1 | 119.3° | 118.4° |
| C13 | C3 | N1 | 112.0° | 112.1° |
| C13 | C3 | N9 | 125.3° | 124.2° |
| C9 | N3 | AU1 | 125.6° | 128.9° |
| C9 | N3 | C2 | 119.5° | 115.3° |
| N3 | C9 | H2 | 120.0° | 118.5° |
| N4 | C2 | N3 | 122.9° | 127.5° |
| N4 | C2 | C1 | 120.6° | 119.4° |
| AU1 | N3 | C2 | 114.5° | 115.8° |
| N3 | AU1 | N1 | 77.1° | 77.9° |
| N3 | C2 | C1 | 116.4° | 113.1° |
| AU1 | N1 | C3 | 121.5° | 121.0° |
| AU1 | N1 | C1 | 120.2° | 121.0° |
| N1 | C3 | N9 | 122.3° | 123.6° |
| C3 | N1 | C1 | 118.3° | 117.9° |
| C3 | N9 | C5 | 116.1° | 115.3° |
| C2 | C1 | N1 | 111.8° | 112.1° |
| C2 | C1 | N8 | 126.2° | 124.2° |
| N1 | C1 | N8 | 122.0° | 123.7° |
| N6 | C17 | C20 | 124.1° | 122.7° |
| C17 | N6 | C16 | 112.7° | 116.0° |
| N6 | C17 | H7 | 118.0° | 118.5° |
| C17 | C20 | C19 | 117.1° | 116.7° |
| C20 | C17 | H7 | 117.9° | 118.9° |
| C17 | C20 | H9 | 121.4° | 121.7° |
| N6 | C16 | C5 | 114.3° | 117.0° |
| N6 | C16 | N7 | 127.6° | 126.0° |
| N9 | C5 | N8 | 124.2° | 124.2° |
| N9 | C5 | C16 | 115.6° | 117.9° |
| C1 | N8 | C5 | 117.1° | 115.3° |
| N8 | C5 | C16 | 120.3° | 117.9° |
| C5 | C16 | N7 | 118.1° | 117.0° |
| C20 | C19 | N7 | 121.3° | 122.6° |
| C20 | C19 | H8 | 119.3° | 119.0° |
| C19 | C20 | H9 | 121.5° | 121.6° |
| C16 | N7 | C19 | 117.2° | 116.0° |
| N7 | C19 | H8 | 119.3° | 118.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C15 | C7 | H6 | 180.0° | 180.0° |
| C15 | C8 | N2 | H3 | 180.0° | 179.9° |
| C8 | C15 | C7 | N5 | 0.4° | 0.0° |
| C15 | C8 | N2 | C13 | 0.6° | 0.1° |
| C15 | C8 | N2 | AU1 | 175.2° | 179.6° |
| C8 | C15 | C7 | H4 | 179.6° | 180.0° |
| C7 | C15 | C8 | N2 | 0.1° | 0.0° |
| C15 | C7 | N5 | H4 | 180.0° | 180.0° |
| C15 | C7 | N5 | C13 | 0.1° | 0.0° |
| C7 | C15 | C8 | H3 | 179.9° | 180.0° |
| C8 | N2 | C13 | AU1 | 176.3° | 179.7° |
| C8 | N2 | C13 | N5 | 1.0° | 0.1° |
| C8 | N2 | AU1 | CL1 | 1.5° | 4.3° |
| C8 | N2 | C13 | C3 | 175.9° | 180.0° |
| C8 | N2 | AU1 | N3 | 152.6° | 178.7° |
| C8 | N2 | AU1 | N1 | 175.8° | 179.9° |
| N2 | C8 | C15 | H6 | 179.9° | 179.9° |
| C7 | N5 | C13 | N2 | 0.8° | 0.1° |
| C7 | N5 | C13 | C3 | 176.1° | 180.0° |
| N5 | C7 | C15 | H6 | 179.7° | 180.0° |
| N2 | C13 | N5 | C3 | 176.9° | 179.9° |
| C13 | N2 | AU1 | CL1 | 177.4° | 176.1° |
| C13 | N2 | AU1 | N3 | 31.5° | 1.6° |
| C13 | N2 | AU1 | N1 | 8.3° | 0.4° |
| N2 | C13 | C3 | N1 | 1.2° | 0.0° |
| N2 | C13 | C3 | N9 | 172.6° | 180.0° |
| C13 | N2 | C8 | H3 | 179.4° | 180.0° |
| AU1 | N2 | C13 | N5 | 175.3° | 179.7° |
| N2 | AU1 | CL1 | N3 | 165.9° | 177.7° |
| N2 | AU1 | CL1 | N1 | 106.7° | 88.8° |
| AU1 | N2 | C13 | C3 | 7.8° | 0.3° |
| N2 | AU1 | N3 | C9 | 150.0° | 178.8° |
| N2 | AU1 | N3 | N1 | 23.0° | 1.2° |
| N2 | AU1 | N3 | C2 | 23.3° | 1.7° |
| N2 | AU1 | N1 | C3 | 8.4° | 0.4° |
| N2 | AU1 | N1 | C1 | 169.8° | 179.9° |
| AU1 | N2 | C8 | H3 | 4.8° | 0.3° |
| C12 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C12 | N4 | H1 | 180.0° | 180.0° |
| C12 | C10 | C9 | N3 | 1.0° | 0.0° |
| C10 | C12 | N4 | C2 | 0.3° | 0.0° |
| C12 | C10 | C9 | H2 | 179.0° | 180.0° |
| C9 | C10 | C12 | N4 | 0.9° | 0.0° |
| C10 | C9 | N3 | H2 | 180.0° | 180.0° |
| C10 | C9 | N3 | AU1 | 173.1° | 179.6° |
| C10 | C9 | N3 | C2 | 0.0° | 0.0° |
| C9 | C10 | C12 | H1 | 179.1° | 180.0° |
| N5 | C13 | C3 | N1 | 178.4° | 180.0° |
| N5 | C13 | C3 | N9 | 4.6° | 0.1° |
| C13 | N5 | C7 | H4 | 180.0° | 180.0° |
| CL1 | AU1 | N3 | C9 | 1.9° | 4.3° |
| CL1 | AU1 | N3 | N1 | 174.9° | 175.7° |
| CL1 | AU1 | N3 | C2 | 175.2° | 176.1° |
| CL1 | AU1 | N1 | C3 | 116.6° | 90.2° |
| CL1 | AU1 | N1 | C1 | 61.6° | 90.2° |
| C12 | N4 | C2 | N3 | 1.4° | 0.0° |
| C12 | N4 | C2 | C1 | 174.2° | 180.0° |
| N4 | C12 | C10 | H5 | 179.1° | 180.0° |
| C13 | C3 | N1 | AU1 | 6.7° | 0.4° |
| C13 | C3 | N1 | N9 | 174.0° | 180.0° |
| C13 | C3 | N1 | C1 | 171.6° | 180.0° |
| C13 | C3 | N9 | C5 | 171.4° | 180.0° |
| C9 | N3 | C2 | N4 | 1.3° | 0.0° |
| C9 | N3 | AU1 | C2 | 173.3° | 179.6° |
| C9 | N3 | AU1 | N1 | 173.0° | 180.0° |
| C9 | N3 | C2 | C1 | 174.4° | 180.0° |
| N3 | C9 | C10 | H5 | 179.0° | 180.0° |
| N4 | C2 | N3 | AU1 | 175.1° | 179.6° |
| N4 | C2 | N3 | C1 | 175.8° | 180.0° |
| N4 | C2 | C1 | N1 | 174.1° | 180.0° |
| N4 | C2 | C1 | N8 | 3.7° | 0.0° |
| C2 | N4 | C12 | H1 | 179.7° | 180.0° |
| N3 | AU1 | N1 | C3 | 176.8° | 179.9° |
| AU1 | N3 | C2 | C1 | 0.7° | 0.4° |
| N3 | AU1 | N1 | C1 | 1.4° | 0.5° |
| AU1 | N3 | C9 | H2 | 6.9° | 0.4° |
| C2 | N3 | AU1 | N1 | 0.3° | 0.4° |
| N3 | C2 | C1 | N1 | 1.8° | 0.0° |
| N3 | C2 | C1 | N8 | 179.6° | 180.0° |
| C2 | N3 | C9 | H2 | 179.9° | 180.0° |
| AU1 | N1 | C3 | C1 | 178.2° | 179.6° |
| AU1 | N1 | C3 | N9 | 179.3° | 179.6° |
| AU1 | N1 | C1 | C2 | 2.1° | 0.4° |
| AU1 | N1 | C1 | N8 | 180.0° | 179.6° |
| C3 | N1 | C1 | C2 | 176.1° | 180.0° |
| N1 | C3 | N9 | C5 | 1.8° | 0.0° |
| C3 | N1 | C1 | N8 | 1.8° | 0.0° |
| N9 | C3 | N1 | C1 | 2.5° | 0.0° |
| C3 | N9 | C5 | N8 | 0.5° | 0.0° |
| C3 | N9 | C5 | C16 | 178.1° | 180.0° |
| C2 | C1 | N1 | N8 | 177.9° | 180.0° |
| C2 | C1 | N8 | C5 | 177.0° | 180.0° |
| N1 | C1 | N8 | C5 | 0.6° | 0.0° |
| N6 | C17 | C20 | H7 | 180.0° | 179.9° |
| C17 | N6 | C16 | C5 | 179.0° | 180.0° |
| N6 | C17 | C20 | C19 | 0.3° | 0.1° |
| C17 | N6 | C16 | N7 | 0.4° | 0.0° |
| N6 | C17 | C20 | H9 | 179.7° | 180.0° |
| C20 | C17 | N6 | C16 | 0.5° | 0.0° |
| C17 | C20 | C19 | H9 | 180.0° | 179.9° |
| C17 | C20 | C19 | N7 | 0.0° | 0.1° |
| C17 | C20 | C19 | H8 | 180.0° | 180.0° |
| N6 | C16 | C5 | N9 | 1.8° | 0.0° |
| N6 | C16 | C5 | N8 | 176.9° | 180.0° |
| N6 | C16 | C5 | N7 | 179.4° | 180.0° |
| N6 | C16 | N7 | C19 | 0.2° | 0.0° |
| C16 | N6 | C17 | H7 | 179.5° | 179.9° |
| N9 | C5 | N8 | C1 | 0.1° | 0.0° |
| N9 | C5 | N8 | C16 | 178.6° | 180.0° |
| N9 | C5 | C16 | N7 | 178.8° | 180.0° |
| C1 | N8 | C5 | C16 | 178.6° | 180.0° |
| N8 | C5 | C16 | N7 | 2.5° | 0.0° |
| C5 | C16 | N7 | C19 | 179.2° | 180.0° |
| C20 | C19 | N7 | C16 | 0.1° | 0.0° |
| C20 | C19 | N7 | H8 | 180.0° | 180.0° |
| C19 | C20 | C17 | H7 | 179.7° | 180.0° |
| C16 | N7 | C19 | H8 | 179.9° | 180.0° |
| N7 | C19 | C20 | H9 | 180.0° | 180.0° |
| H1 | C12 | C10 | H5 | 0.9° | 0.0° |
| H2 | C9 | C10 | H5 | 1.0° | 0.0° |
| H3 | C8 | C15 | H6 | 0.1° | 0.0° |
| H4 | C7 | C15 | H6 | 0.4° | 0.0° |
| H7 | C17 | C20 | H9 | 0.3° | 0.1° |
| H8 | C19 | C20 | H9 | 0.0° | 0.0° |
