P6C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C16 | sing | 1.38Å | 1.42Å | |
| N17 | H171 | sing | 0.97Å | 1.02Å | |
| N17 | H172 | sing | 0.97Å | 1.02Å | |
| C16 | N15 | doub | 1.32Å | 1.42Å | Aromatic |
| C16 | N7 | sing | 1.33Å | 1.46Å | Aromatic |
| N15 | C14 | sing | 1.34Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.47Å | 1.52Å | Aromatic |
| C14 | N13 | sing | 1.33Å | 1.44Å | Aromatic |
| C9 | N10 | sing | 1.33Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.41Å | Aromatic |
| C8 | N7 | doub | 1.31Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.62Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | C4 | sing | 1.53Å | 1.61Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| N13 | C12 | doub | 1.31Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C1 | sing | 1.48Å | 1.46Å | |
| C1 | O2 | sing | 1.35Å | 1.31Å | |
| C1 | O3 | doub | 1.21Å | 1.37Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N17 | H171 | 110.7° | 120.0° |
| C16 | N17 | H172 | 113.7° | 120.0° |
| N17 | C16 | N15 | 113.7° | 118.3° |
| N17 | C16 | N7 | 119.8° | 118.3° |
| H171 | N17 | H172 | 110.7° | 120.0° |
| N15 | C16 | N7 | 126.3° | 123.4° |
| C16 | N15 | C14 | 118.8° | 120.1° |
| C16 | N7 | C8 | 115.0° | 122.3° |
| N15 | C14 | C9 | 117.1° | 118.2° |
| N15 | C14 | N13 | 124.8° | 122.6° |
| C9 | C14 | N13 | 118.1° | 119.2° |
| C14 | C9 | N10 | 119.0° | 119.5° |
| C14 | C9 | C8 | 121.3° | 117.8° |
| C14 | N13 | C12 | 122.6° | 119.5° |
| N10 | C9 | C8 | 119.6° | 122.7° |
| C9 | N10 | C11 | 119.7° | 119.4° |
| C9 | C8 | N7 | 120.0° | 118.2° |
| C9 | C8 | C5 | 118.6° | 120.8° |
| N10 | C11 | C12 | 125.5° | 121.2° |
| N10 | C11 | C1 | 115.6° | 119.5° |
| N7 | C8 | C5 | 118.2° | 120.9° |
| C8 | C5 | C6 | 131.9° | 109.5° |
| C8 | C5 | C4 | 109.6° | 109.4° |
| C8 | C5 | H5 | 89.3° | 109.5° |
| C6 | C5 | C4 | 116.3° | 109.4° |
| C6 | C5 | H5 | 70.1° | 109.5° |
| C5 | C6 | H61 | 104.4° | 109.4° |
| C5 | C6 | H62 | 131.9° | 109.5° |
| C5 | C6 | H63 | 104.4° | 109.5° |
| C4 | C5 | H5 | 132.8° | 109.5° |
| C5 | C4 | H41 | 112.2° | 109.5° |
| C5 | C4 | H42 | 109.6° | 109.5° |
| C5 | C4 | H43 | 112.1° | 109.5° |
| H61 | C6 | H62 | 104.5° | 109.5° |
| H61 | C6 | H63 | 104.5° | 109.5° |
| H62 | C6 | H63 | 104.5° | 109.5° |
| H41 | C4 | H42 | 112.1° | 109.5° |
| H41 | C4 | H43 | 98.3° | 109.5° |
| H42 | C4 | H43 | 112.2° | 109.4° |
| N13 | C12 | C11 | 115.0° | 121.3° |
| N13 | C12 | H12 | 122.9° | 119.3° |
| C11 | C12 | H12 | 122.1° | 119.4° |
| C12 | C11 | C1 | 118.9° | 119.4° |
| C11 | C1 | O2 | 115.7° | 120.0° |
| C11 | C1 | O3 | 120.9° | 120.1° |
| O2 | C1 | O3 | 123.4° | 120.0° |
| C1 | O2 | H2 | 115.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N17 | H171 | H172 | 127.0° | 180.0° |
| N17 | C16 | N15 | N7 | 175.1° | 180.0° |
| N17 | C16 | N15 | C14 | 176.2° | 180.0° |
| N17 | C16 | N7 | C8 | 175.7° | 180.0° |
| H171 | N17 | C16 | N15 | 54.7° | 0.0° |
| H171 | N17 | C16 | N7 | 120.7° | 180.0° |
| H172 | N17 | C16 | N15 | 180.0° | 180.0° |
| H172 | N17 | C16 | N7 | 4.6° | 0.0° |
| C16 | N15 | C14 | C9 | 2.1° | 0.2° |
| C16 | N15 | C14 | N13 | 177.6° | 180.0° |
| N15 | C16 | N7 | C8 | 9.4° | 0.0° |
| N7 | C16 | N15 | C14 | 1.1° | 0.0° |
| C16 | N7 | C8 | C9 | 14.2° | 0.2° |
| C16 | N7 | C8 | C5 | 173.5° | 180.0° |
| N15 | C14 | C9 | N13 | 179.7° | 179.8° |
| N15 | C14 | C9 | N10 | 179.4° | 179.7° |
| N15 | C14 | C9 | C8 | 3.2° | 0.4° |
| N15 | C14 | N13 | C12 | 178.0° | 180.0° |
| C14 | C9 | N10 | C8 | 176.3° | 179.3° |
| C14 | C9 | N10 | C11 | 1.6° | 0.5° |
| C14 | C9 | C8 | N7 | 12.0° | 0.4° |
| C14 | C9 | C8 | C5 | 171.2° | 179.8° |
| C9 | C14 | N13 | C12 | 2.3° | 0.2° |
| N13 | C14 | C9 | N10 | 0.9° | 0.5° |
| N13 | C14 | C9 | C8 | 177.1° | 179.8° |
| C14 | N13 | C12 | C11 | 1.2° | 0.0° |
| C14 | N13 | C12 | H12 | 178.8° | 179.9° |
| N10 | C9 | C8 | N7 | 171.8° | 179.7° |
| N10 | C9 | C8 | C5 | 12.6° | 0.5° |
| C9 | N10 | C11 | C12 | 3.0° | 0.2° |
| C9 | N10 | C11 | C1 | 178.0° | 179.8° |
| C8 | C9 | N10 | C11 | 174.7° | 179.7° |
| C9 | C8 | N7 | C5 | 159.3° | 179.8° |
| C9 | C8 | C5 | C6 | 114.9° | 119.8° |
| C9 | C8 | C5 | C4 | 83.0° | 120.2° |
| C9 | C8 | C5 | H5 | 52.8° | 0.2° |
| N10 | C11 | C12 | N13 | 1.6° | 0.0° |
| N10 | C11 | C12 | C1 | 179.0° | 180.0° |
| N10 | C11 | C12 | H12 | 178.5° | 179.9° |
| N10 | C11 | C1 | O2 | 179.9° | 0.0° |
| N10 | C11 | C1 | O3 | 3.0° | 180.0° |
| N7 | C8 | C5 | C6 | 85.6° | 59.9° |
| N7 | C8 | C5 | C4 | 76.6° | 60.0° |
| N7 | C8 | C5 | H5 | 147.6° | 180.0° |
| C8 | C5 | C6 | C4 | 161.2° | 120.0° |
| C8 | C5 | C6 | H5 | 69.9° | 120.1° |
| C8 | C5 | C4 | H5 | 108.1° | 120.0° |
| C8 | C5 | C6 | H61 | 54.7° | 60.0° |
| C8 | C5 | C6 | H62 | 180.0° | 59.9° |
| C8 | C5 | C6 | H63 | 54.7° | 180.0° |
| C8 | C5 | C4 | H41 | 54.7° | 60.0° |
| C8 | C5 | C4 | H42 | 180.0° | 180.0° |
| C8 | C5 | C4 | H43 | 54.7° | 60.0° |
| C6 | C5 | C4 | H5 | 86.6° | 120.0° |
| C5 | C6 | H61 | H62 | 141.2° | 120.0° |
| C5 | C6 | H61 | H63 | 109.4° | 120.0° |
| C5 | C6 | H62 | H63 | 125.3° | 120.1° |
| C6 | C5 | C4 | H41 | 140.0° | 180.0° |
| C6 | C5 | C4 | H42 | 14.7° | 60.0° |
| C6 | C5 | C4 | H43 | 110.6° | 60.0° |
| C4 | C5 | C6 | H61 | 106.5° | 180.0° |
| C4 | C5 | C6 | H62 | 18.8° | 60.0° |
| C4 | C5 | C6 | H63 | 144.0° | 60.0° |
| C5 | C4 | H41 | H42 | 123.9° | 120.0° |
| C5 | C4 | H41 | H43 | 118.0° | 120.0° |
| C5 | C4 | H42 | H43 | 125.3° | 120.0° |
| H5 | C5 | C6 | H61 | 124.7° | 60.0° |
| H5 | C5 | C6 | H62 | 110.1° | 180.0° |
| H5 | C5 | C6 | H63 | 15.2° | 59.9° |
| H5 | C5 | C4 | H41 | 53.4° | 60.0° |
| H5 | C5 | C4 | H42 | 71.9° | 60.0° |
| H5 | C5 | C4 | H43 | 162.9° | 180.0° |
| H61 | C6 | H62 | H63 | 109.5° | 120.0° |
| H41 | C4 | H42 | H43 | 109.5° | 120.0° |
| N13 | C12 | C11 | H12 | 180.0° | 179.9° |
| N13 | C12 | C11 | C1 | 179.5° | 180.0° |
| C12 | C11 | C1 | O2 | 1.0° | 180.0° |
| C12 | C11 | C1 | O3 | 176.1° | 0.0° |
| H12 | C12 | C11 | C1 | 0.5° | 0.1° |
| C11 | C1 | O2 | O3 | 177.0° | 180.0° |
| C11 | C1 | O2 | H2 | 180.0° | 179.9° |
| O3 | C1 | O2 | H2 | 3.0° | 0.1° |
