P83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.43Å | 1.43Å | Aromatic |
| C1 | C9A | doub | 1.44Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.44Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C31 | sing | 1.52Å | 1.52Å | |
| C4 | C4A | doub | 1.44Å | 1.44Å | Aromatic |
| C4A | C4B | sing | 1.43Å | 1.43Å | Aromatic |
| C4A | C9A | sing | 1.43Å | 1.43Å | Aromatic |
| C4B | C5 | sing | 1.44Å | 1.44Å | Aromatic |
| C4B | C8A | doub | 1.42Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.42Å | 1.42Å | Aromatic |
| C8 | C8A | sing | 1.43Å | 1.43Å | Aromatic |
| C8A | N9 | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | C9A | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | C91 | sing | 1.47Å | 1.47Å | |
| C91 | C92 | sing | 1.53Å | 1.53Å | |
| C31 | N32 | sing | 1.47Å | 1.47Å | |
| N32 | C33 | sing | 1.48Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.10Å | 1.10Å | |
| C31 | H312 | sing | 1.10Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C91 | H911 | sing | 1.10Å | 1.10Å | |
| C91 | H912 | sing | 1.10Å | 1.10Å | |
| C92 | H921 | sing | 1.10Å | 1.10Å | |
| C92 | H922 | sing | 1.10Å | 1.10Å | |
| C92 | H923 | sing | 1.10Å | 1.10Å | |
| N32 | H32 | sing | 1.00Å | 1.00Å | |
| C33 | H331 | sing | 1.10Å | 1.10Å | |
| C33 | H332 | sing | 1.10Å | 1.10Å | |
| C33 | H333 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9A | 118.5° | 118.5° |
| C1 | C2 | C3 | 121.1° | 121.1° |
| C2 | C1 | H1 | 120.8° | 120.8° |
| C1 | C2 | H2 | 119.4° | 119.4° |
| C1 | C9A | C4A | 121.2° | 121.2° |
| C1 | C9A | N9 | 132.1° | 132.1° |
| C9A | C1 | H1 | 120.8° | 120.8° |
| C2 | C3 | C4 | 119.6° | 119.6° |
| C2 | C3 | C31 | 117.2° | 117.2° |
| C3 | C2 | H2 | 119.5° | 119.5° |
| C4 | C3 | C31 | 123.2° | 123.2° |
| C3 | C4 | C4A | 120.6° | 120.6° |
| C3 | C4 | H4 | 119.7° | 119.7° |
| C3 | C31 | N32 | 111.6° | 111.6° |
| C3 | C31 | H311 | 108.8° | 108.8° |
| C3 | C31 | H312 | 108.3° | 108.3° |
| C4 | C4A | C4B | 133.2° | 133.2° |
| C4 | C4A | C9A | 119.1° | 119.1° |
| C4A | C4 | H4 | 119.7° | 119.7° |
| C4B | C4A | C9A | 107.7° | 107.7° |
| C4A | C4B | C5 | 133.2° | 133.2° |
| C4A | C4B | C8A | 107.8° | 107.8° |
| C4A | C9A | N9 | 106.8° | 106.8° |
| C5 | C4B | C8A | 119.0° | 119.0° |
| C4B | C5 | C6 | 119.6° | 119.6° |
| C4B | C5 | H5 | 120.2° | 120.2° |
| C4B | C8A | C8 | 121.7° | 121.7° |
| C4B | C8A | N9 | 106.9° | 106.9° |
| C5 | C6 | C7 | 120.6° | 120.6° |
| C6 | C5 | H5 | 120.2° | 120.2° |
| C5 | C6 | H6 | 119.7° | 119.7° |
| C6 | C7 | C8 | 120.8° | 120.8° |
| C7 | C6 | H6 | 119.7° | 119.7° |
| C6 | C7 | H7 | 119.6° | 119.6° |
| C7 | C8 | C8A | 118.3° | 118.3° |
| C8 | C7 | H7 | 119.6° | 119.6° |
| C7 | C8 | H8 | 120.8° | 120.8° |
| C8 | C8A | N9 | 131.4° | 131.4° |
| C8A | C8 | H8 | 120.8° | 120.8° |
| C8A | N9 | C9A | 110.8° | 110.8° |
| C8A | N9 | C91 | 124.0° | 124.0° |
| C9A | N9 | C91 | 125.2° | 125.2° |
| N9 | C91 | C92 | 111.1° | 111.1° |
| N9 | C91 | H911 | 108.9° | 108.9° |
| N9 | C91 | H912 | 108.6° | 108.6° |
| C92 | C91 | H911 | 108.9° | 109.0° |
| C92 | C91 | H912 | 108.6° | 108.6° |
| C91 | C92 | H921 | 109.5° | 109.5° |
| C91 | C92 | H922 | 109.4° | 109.4° |
| C91 | C92 | H923 | 109.4° | 109.4° |
| C31 | N32 | C33 | 111.5° | 111.5° |
| N32 | C31 | H311 | 108.8° | 108.8° |
| N32 | C31 | H312 | 108.3° | 108.3° |
| C31 | N32 | H32 | 108.8° | 108.8° |
| C33 | N32 | H32 | 108.8° | 108.8° |
| N32 | C33 | H331 | 109.5° | 109.5° |
| N32 | C33 | H332 | 109.5° | 109.5° |
| N32 | C33 | H333 | 109.5° | 109.5° |
| H311 | C31 | H312 | 111.1° | 111.1° |
| H911 | C91 | H912 | 110.7° | 110.7° |
| H921 | C92 | H922 | 109.5° | 109.5° |
| H921 | C92 | H923 | 109.5° | 109.5° |
| H922 | C92 | H923 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H331 | C33 | H333 | 109.4° | 109.4° |
| H332 | C33 | H333 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9A | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | C31 | 179.4° | 179.4° |
| C2 | C1 | C9A | C4A | 0.4° | 0.4° |
| C2 | C1 | C9A | N9 | 179.4° | 179.4° |
| C9A | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C9A | C4A | C4 | 0.3° | 0.3° |
| C1 | C9A | C4A | C4B | 179.9° | 179.9° |
| C1 | C9A | C4A | N9 | 179.8° | 179.8° |
| C1 | C9A | N9 | C8A | 180.0° | 180.0° |
| C1 | C9A | N9 | C91 | 0.5° | 0.5° |
| C9A | C1 | C2 | H2 | 179.8° | 179.8° |
| C2 | C3 | C4 | C31 | 179.5° | 179.5° |
| C2 | C3 | C4 | C4A | 0.1° | 0.1° |
| C2 | C3 | C31 | N32 | 92.6° | 92.6° |
| C3 | C2 | C1 | H1 | 179.8° | 179.9° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C2 | C3 | C31 | H311 | 27.4° | 27.4° |
| C2 | C3 | C31 | H312 | 148.3° | 148.3° |
| C3 | C4 | C4A | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | C4B | 179.8° | 179.8° |
| C3 | C4 | C4A | C9A | 0.1° | 0.1° |
| C4 | C3 | C31 | N32 | 87.9° | 87.9° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C4 | C3 | C31 | H311 | 152.1° | 152.1° |
| C4 | C3 | C31 | H312 | 31.2° | 31.2° |
| C31 | C3 | C4 | C4A | 179.4° | 179.4° |
| C3 | C31 | N32 | H311 | 120.0° | 120.0° |
| C3 | C31 | N32 | H312 | 119.1° | 119.1° |
| C3 | C31 | N32 | C33 | 175.5° | 175.5° |
| C31 | C3 | C2 | H2 | 0.6° | 0.6° |
| C31 | C3 | C4 | H4 | 0.6° | 0.6° |
| C3 | C31 | H311 | H312 | 119.2° | 119.2° |
| C3 | C31 | N32 | H32 | 64.5° | 64.5° |
| C4 | C4A | C4B | C9A | 179.7° | 179.7° |
| C4 | C4A | C4B | C5 | 0.3° | 0.3° |
| C4 | C4A | C4B | C8A | 179.5° | 179.5° |
| C4 | C4A | C9A | N9 | 179.5° | 179.5° |
| C4A | C4B | C5 | C8A | 179.7° | 179.7° |
| C4A | C4B | C5 | C6 | 179.9° | 179.9° |
| C4A | C4B | C8A | C8 | 179.8° | 179.8° |
| C4A | C4B | C8A | N9 | 0.1° | 0.1° |
| C4B | C4A | C9A | N9 | 0.3° | 0.3° |
| C4B | C4A | C4 | H4 | 0.2° | 0.2° |
| C4A | C4B | C5 | H5 | 0.1° | 0.1° |
| C9A | C4A | C4B | C5 | 180.0° | 180.0° |
| C9A | C4A | C4B | C8A | 0.3° | 0.3° |
| C4A | C9A | N9 | C8A | 0.2° | 0.2° |
| C4A | C9A | N9 | C91 | 179.3° | 179.3° |
| C4A | C9A | C1 | H1 | 179.6° | 179.7° |
| C9A | C4A | C4 | H4 | 179.9° | 179.9° |
| C4B | C5 | C6 | H5 | 180.0° | 180.0° |
| C4B | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C4B | C8A | C8 | 0.0° | 0.0° |
| C5 | C4B | C8A | N9 | 179.9° | 179.9° |
| C4B | C5 | C6 | H6 | 179.8° | 179.8° |
| C8A | C4B | C5 | C6 | 0.1° | 0.1° |
| C4B | C8A | C8 | C7 | 0.1° | 0.1° |
| C4B | C8A | C8 | N9 | 179.9° | 179.9° |
| C4B | C8A | N9 | C9A | 0.0° | 0.0° |
| C4B | C8A | N9 | C91 | 179.5° | 179.5° |
| C8A | C4B | C5 | H5 | 179.9° | 179.9° |
| C4B | C8A | C8 | H8 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 0.0° | 0.0° |
| C7 | C6 | C5 | H5 | 179.8° | 179.8° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C8 | C8A | H8 | 180.0° | 180.0° |
| C7 | C8 | C8A | N9 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.9° | 179.9° |
| C8 | C8A | N9 | C9A | 180.0° | 180.0° |
| C8 | C8A | N9 | C91 | 0.5° | 0.5° |
| C8A | C8 | C7 | H7 | 180.0° | 180.0° |
| C8A | N9 | C9A | C91 | 179.5° | 179.5° |
| C8A | N9 | C91 | C92 | 95.4° | 95.4° |
| N9 | C8A | C8 | H8 | 0.0° | 0.0° |
| C8A | N9 | C91 | H911 | 144.6° | 144.6° |
| C8A | N9 | C91 | H912 | 23.9° | 23.9° |
| C9A | N9 | C91 | C92 | 84.0° | 84.0° |
| N9 | C9A | C1 | H1 | 0.6° | 0.6° |
| C9A | N9 | C91 | H911 | 35.9° | 36.0° |
| C9A | N9 | C91 | H912 | 156.6° | 156.6° |
| N9 | C91 | C92 | H911 | 120.0° | 120.0° |
| N9 | C91 | C92 | H912 | 119.3° | 119.3° |
| N9 | C91 | H911 | H912 | 119.4° | 119.3° |
| N9 | C91 | C92 | H921 | 51.5° | 51.5° |
| N9 | C91 | C92 | H922 | 68.5° | 68.5° |
| N9 | C91 | C92 | H923 | 171.5° | 171.5° |
| C92 | C91 | H911 | H912 | 119.4° | 119.4° |
| C91 | C92 | H921 | H922 | 120.0° | 120.0° |
| C91 | C92 | H921 | H923 | 120.0° | 120.0° |
| C91 | C92 | H922 | H923 | 119.9° | 119.9° |
| C31 | N32 | C33 | H32 | 120.0° | 120.0° |
| N32 | C31 | H311 | H312 | 119.1° | 119.1° |
| C31 | N32 | C33 | H331 | 99.4° | 99.4° |
| C31 | N32 | C33 | H332 | 20.6° | 20.6° |
| C31 | N32 | C33 | H333 | 140.6° | 140.6° |
| C33 | N32 | C31 | H311 | 55.5° | 55.5° |
| C33 | N32 | C31 | H312 | 65.4° | 65.4° |
| N32 | C33 | H331 | H332 | 120.0° | 120.0° |
| N32 | C33 | H331 | H333 | 120.0° | 120.0° |
| N32 | C33 | H332 | H333 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H311 | C31 | N32 | H32 | 175.5° | 175.5° |
| H312 | C31 | N32 | H32 | 54.6° | 54.6° |
| H5 | C5 | C6 | H6 | 0.2° | 0.2° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H911 | C91 | C92 | H921 | 171.5° | 171.5° |
| H911 | C91 | C92 | H922 | 51.5° | 51.5° |
| H911 | C91 | C92 | H923 | 68.5° | 68.5° |
| H912 | C91 | C92 | H921 | 67.8° | 67.8° |
| H912 | C91 | C92 | H922 | 172.1° | 172.1° |
| H912 | C91 | C92 | H923 | 52.1° | 52.1° |
| H921 | C92 | H922 | H923 | 120.0° | 120.0° |
| H32 | N32 | C33 | H331 | 140.6° | 140.6° |
| H32 | N32 | C33 | H332 | 99.4° | 99.4° |
| H32 | N32 | C33 | H333 | 20.6° | 20.6° |
| H331 | C33 | H332 | H333 | 120.0° | 120.0° |
