I6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.28Å | 1.34Å | Aromatic |
| C7 | N5 | doub | 1.31Å | 1.40Å | Aromatic |
| N2 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | AU1 | sing | 2.10Å | 2.19Å | |
| C10 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C13 | sing | 1.35Å | 1.31Å | Aromatic |
| CL1 | AU1 | sing | 2.36Å | 2.29Å | |
| C12 | N4 | sing | 1.31Å | 1.34Å | Aromatic |
| C13 | C3 | sing | 1.49Å | 1.49Å | |
| C9 | N3 | doub | 1.28Å | 1.31Å | Aromatic |
| N4 | C2 | doub | 1.35Å | 1.32Å | Aromatic |
| N3 | AU1 | sing | 2.10Å | 2.15Å | |
| N3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| AU1 | N1 | sing | 2.15Å | 2.08Å | |
| C3 | N1 | doub | 1.26Å | 1.36Å | Aromatic |
| C3 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.49Å | 1.51Å | |
| N1 | C1 | sing | 1.28Å | 1.38Å | Aromatic |
| C17 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C16 | sing | 1.32Å | 1.36Å | Aromatic |
| N9 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C1 | N8 | doub | 1.35Å | 1.33Å | Aromatic |
| C5 | N8 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C16 | sing | 1.49Å | 1.49Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | N7 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C15 | C7 | 118.1° | 116.0° |
| C15 | C8 | N2 | 120.6° | 119.8° |
| C15 | C8 | H3 | 119.7° | 120.2° |
| C8 | C15 | H6 | 121.0° | 122.0° |
| C15 | C7 | N5 | 121.0° | 120.9° |
| C15 | C7 | H4 | 119.5° | 119.6° |
| C7 | C15 | H6 | 121.0° | 122.0° |
| C8 | N2 | C13 | 118.6° | 125.2° |
| C8 | N2 | AU1 | 127.1° | 137.3° |
| N2 | C8 | H3 | 119.7° | 120.1° |
| C7 | N5 | C13 | 117.4° | 124.5° |
| N5 | C7 | H4 | 119.5° | 119.5° |
| C13 | N2 | AU1 | 114.1° | 97.4° |
| N2 | C13 | N5 | 124.3° | 112.6° |
| N2 | C13 | C3 | 116.0° | 123.5° |
| N2 | AU1 | CL1 | 106.3° | 117.0° |
| N2 | AU1 | N3 | 150.2° | 116.7° |
| N2 | AU1 | N1 | 75.4° | 89.3° |
| C12 | C10 | C9 | 117.6° | 115.9° |
| C10 | C12 | N4 | 121.4° | 120.6° |
| C10 | C12 | H1 | 119.3° | 119.7° |
| C12 | C10 | H5 | 121.2° | 122.0° |
| C10 | C9 | N3 | 120.0° | 120.2° |
| C10 | C9 | H2 | 120.0° | 119.8° |
| C9 | C10 | H5 | 121.2° | 122.1° |
| N5 | C13 | C3 | 119.6° | 123.9° |
| CL1 | AU1 | N3 | 100.0° | 117.0° |
| CL1 | AU1 | N1 | 174.2° | 121.4° |
| C12 | N4 | C2 | 118.5° | 124.9° |
| N4 | C12 | H1 | 119.3° | 119.7° |
| C13 | C3 | N1 | 112.0° | 125.3° |
| C13 | C3 | N9 | 125.3° | 139.2° |
| C9 | N3 | AU1 | 125.6° | 137.6° |
| C9 | N3 | C2 | 119.5° | 125.1° |
| N3 | C9 | H2 | 120.0° | 119.9° |
| N4 | C2 | N3 | 122.9° | 112.8° |
| N4 | C2 | C1 | 120.6° | 123.1° |
| AU1 | N3 | C2 | 114.5° | 97.2° |
| N3 | AU1 | N1 | 77.1° | 89.2° |
| N3 | C2 | C1 | 116.4° | 124.1° |
| AU1 | N1 | C3 | 121.5° | 99.2° |
| AU1 | N1 | C1 | 120.2° | 98.0° |
| N1 | C3 | N9 | 122.3° | 95.5° |
| C3 | N1 | C1 | 118.3° | 154.8° |
| C3 | N9 | C5 | 116.1° | 114.3° |
| C2 | C1 | N1 | 111.8° | 123.1° |
| C2 | C1 | N8 | 126.2° | 140.9° |
| N1 | C1 | N8 | 122.0° | 95.0° |
| N6 | C17 | C20 | 124.1° | 119.2° |
| C17 | N6 | C16 | 112.7° | 120.8° |
| N6 | C17 | H7 | 118.0° | 120.4° |
| C17 | C20 | C19 | 117.1° | 118.6° |
| C20 | C17 | H7 | 117.9° | 120.4° |
| C17 | C20 | H9 | 121.4° | 120.7° |
| N6 | C16 | C5 | 114.3° | 119.2° |
| N6 | C16 | N7 | 127.6° | 121.6° |
| N9 | C5 | N8 | 124.2° | 131.6° |
| N9 | C5 | C16 | 115.6° | 114.2° |
| C1 | N8 | C5 | 117.1° | 114.6° |
| N8 | C5 | C16 | 120.3° | 114.2° |
| C5 | C16 | N7 | 118.1° | 119.1° |
| C20 | C19 | N7 | 121.3° | 119.2° |
| C20 | C19 | H8 | 119.3° | 120.5° |
| C19 | C20 | H9 | 121.5° | 120.7° |
| C16 | N7 | C19 | 117.2° | 120.7° |
| N7 | C19 | H8 | 119.3° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C15 | C7 | H6 | 180.0° | 179.1° |
| C15 | C8 | N2 | H3 | 180.0° | 180.0° |
| C8 | C15 | C7 | N5 | 0.4° | 4.8° |
| C15 | C8 | N2 | C13 | 0.6° | 8.7° |
| C15 | C8 | N2 | AU1 | 175.2° | 166.1° |
| C8 | C15 | C7 | H4 | 179.6° | 175.3° |
| C7 | C15 | C8 | N2 | 0.1° | 0.7° |
| C15 | C7 | N5 | H4 | 180.0° | 179.9° |
| C15 | C7 | N5 | C13 | 0.1° | 0.2° |
| C7 | C15 | C8 | H3 | 179.9° | 179.3° |
| C8 | N2 | C13 | AU1 | 176.3° | 176.5° |
| C8 | N2 | C13 | N5 | 1.0° | 13.0° |
| C8 | N2 | AU1 | CL1 | 1.5° | 68.9° |
| C8 | N2 | C13 | C3 | 175.9° | 166.9° |
| C8 | N2 | AU1 | N3 | 152.6° | 77.0° |
| C8 | N2 | AU1 | N1 | 175.8° | 165.7° |
| N2 | C8 | C15 | H6 | 179.9° | 179.8° |
| C7 | N5 | C13 | N2 | 0.8° | 8.4° |
| C7 | N5 | C13 | C3 | 176.1° | 171.4° |
| N5 | C7 | C15 | H6 | 179.7° | 176.0° |
| N2 | C13 | N5 | C3 | 176.9° | 179.8° |
| C13 | N2 | AU1 | CL1 | 177.4° | 106.8° |
| C13 | N2 | AU1 | N3 | 31.5° | 107.3° |
| C13 | N2 | AU1 | N1 | 8.3° | 18.6° |
| N2 | C13 | C3 | N1 | 1.2° | 0.4° |
| N2 | C13 | C3 | N9 | 172.6° | 177.2° |
| C13 | N2 | C8 | H3 | 179.4° | 171.3° |
| AU1 | N2 | C13 | N5 | 175.3° | 163.5° |
| N2 | AU1 | CL1 | N3 | 165.9° | 145.8° |
| N2 | AU1 | CL1 | N1 | 106.7° | 107.2° |
| AU1 | N2 | C13 | C3 | 7.8° | 16.7° |
| N2 | AU1 | N3 | C9 | 150.0° | 74.2° |
| N2 | AU1 | N3 | N1 | 23.0° | 88.8° |
| N2 | AU1 | N3 | C2 | 23.3° | 107.3° |
| N2 | AU1 | N1 | C3 | 8.4° | 19.3° |
| N2 | AU1 | N1 | C1 | 169.8° | 142.2° |
| AU1 | N2 | C8 | H3 | 4.8° | 13.9° |
| C12 | C10 | C9 | H5 | 180.0° | 179.9° |
| C10 | C12 | N4 | H1 | 180.0° | 179.7° |
| C12 | C10 | C9 | N3 | 1.0° | 1.3° |
| C10 | C12 | N4 | C2 | 0.3° | 0.4° |
| C12 | C10 | C9 | H2 | 179.0° | 179.0° |
| C9 | C10 | C12 | N4 | 0.9° | 3.1° |
| C10 | C9 | N3 | H2 | 180.0° | 179.7° |
| C10 | C9 | N3 | AU1 | 173.1° | 174.1° |
| C10 | C9 | N3 | C2 | 0.0° | 4.1° |
| C9 | C10 | C12 | H1 | 179.1° | 177.2° |
| N5 | C13 | C3 | N1 | 178.4° | 179.8° |
| N5 | C13 | C3 | N9 | 4.6° | 2.6° |
| C13 | N5 | C7 | H4 | 180.0° | 179.7° |
| CL1 | AU1 | N3 | C9 | 1.9° | 71.7° |
| CL1 | AU1 | N3 | N1 | 174.9° | 125.3° |
| CL1 | AU1 | N3 | C2 | 175.2° | 106.8° |
| CL1 | AU1 | N1 | C3 | 116.6° | 102.4° |
| CL1 | AU1 | N1 | C1 | 61.6° | 96.2° |
| C12 | N4 | C2 | N3 | 1.4° | 5.3° |
| C12 | N4 | C2 | C1 | 174.2° | 172.9° |
| N4 | C12 | C10 | H5 | 179.1° | 176.9° |
| C13 | C3 | N1 | AU1 | 6.7° | 15.8° |
| C13 | C3 | N1 | N9 | 174.0° | 178.4° |
| C13 | C3 | N1 | C1 | 171.6° | 116.6° |
| C13 | C3 | N9 | C5 | 171.4° | 171.8° |
| C9 | N3 | C2 | N4 | 1.3° | 7.2° |
| C9 | N3 | AU1 | C2 | 173.3° | 178.5° |
| C9 | N3 | AU1 | N1 | 173.0° | 163.0° |
| C9 | N3 | C2 | C1 | 174.4° | 170.9° |
| N3 | C9 | C10 | H5 | 179.0° | 178.7° |
| N4 | C2 | N3 | AU1 | 175.1° | 171.5° |
| N4 | C2 | N3 | C1 | 175.8° | 178.2° |
| N4 | C2 | C1 | N1 | 174.1° | 163.9° |
| N4 | C2 | C1 | N8 | 3.7° | 1.8° |
| C2 | N4 | C12 | H1 | 179.7° | 179.3° |
| N3 | AU1 | N1 | C3 | 176.8° | 136.1° |
| AU1 | N3 | C2 | C1 | 0.7° | 10.3° |
| N3 | AU1 | N1 | C1 | 1.4° | 25.4° |
| AU1 | N3 | C9 | H2 | 6.9° | 6.3° |
| C2 | N3 | AU1 | N1 | 0.3° | 18.5° |
| N3 | C2 | C1 | N1 | 1.8° | 14.1° |
| N3 | C2 | C1 | N8 | 179.6° | 179.8° |
| C2 | N3 | C9 | H2 | 179.9° | 175.6° |
| AU1 | N1 | C3 | C1 | 178.2° | 132.4° |
| AU1 | N1 | C3 | N9 | 179.3° | 165.7° |
| AU1 | N1 | C1 | C2 | 2.1° | 27.2° |
| AU1 | N1 | C1 | N8 | 180.0° | 161.8° |
| C3 | N1 | C1 | C2 | 176.1° | 105.5° |
| N1 | C3 | N9 | C5 | 1.8° | 6.2° |
| C3 | N1 | C1 | N8 | 1.8° | 65.6° |
| N9 | C3 | N1 | C1 | 2.5° | 61.8° |
| C3 | N9 | C5 | N8 | 0.5° | 7.0° |
| C3 | N9 | C5 | C16 | 178.1° | 172.9° |
| C2 | C1 | N1 | N8 | 177.9° | 171.0° |
| C2 | C1 | N8 | C5 | 177.0° | 155.8° |
| N1 | C1 | N8 | C5 | 0.6° | 12.3° |
| N6 | C17 | C20 | H7 | 180.0° | 179.9° |
| C17 | N6 | C16 | C5 | 179.0° | 179.9° |
| N6 | C17 | C20 | C19 | 0.3° | 0.0° |
| 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° | 180.0° |
| C17 | C20 | C19 | N7 | 0.0° | 0.0° |
| 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° | 179.9° |
| N6 | C16 | N7 | C19 | 0.2° | 0.0° |
| C16 | N6 | C17 | H7 | 179.5° | 180.0° |
| N9 | C5 | N8 | C1 | 0.1° | 2.9° |
| N9 | C5 | N8 | C16 | 178.6° | 180.0° |
| N9 | C5 | C16 | N7 | 178.8° | 179.9° |
| C1 | N8 | C5 | C16 | 178.6° | 177.1° |
| N8 | C5 | C16 | N7 | 2.5° | 0.1° |
| 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° | 179.9° |
| N7 | C19 | C20 | H9 | 180.0° | 180.0° |
| H1 | C12 | C10 | H5 | 0.9° | 2.8° |
| H2 | C9 | C10 | H5 | 1.0° | 0.9° |
| H3 | C8 | C15 | H6 | 0.1° | 0.2° |
| H4 | C7 | C15 | H6 | 0.4° | 3.9° |
| H7 | C17 | C20 | H9 | 0.3° | 0.0° |
| H8 | C19 | C20 | H9 | 0.0° | 0.0° |
