I6G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | N | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C1 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| N1 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C3 | 120.5° | 120.2° |
| O1 | C4 | C5 | 119.5° | 120.2° |
| C4 | O1 | H1 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.9° | 119.7° |
| C4 | C3 | C2 | 120.9° | 121.0° |
| C4 | C3 | H3 | 119.5° | 119.6° |
| C4 | C5 | C10 | 119.2° | 119.3° |
| C4 | C5 | N | 119.0° | 121.1° |
| C3 | C2 | C1 | 120.4° | 121.0° |
| C2 | C3 | H3 | 119.5° | 119.5° |
| C3 | C2 | H2 | 119.8° | 119.5° |
| C2 | C1 | C10 | 119.7° | 119.7° |
| C2 | C1 | O | 124.8° | 120.1° |
| C1 | C2 | H2 | 119.8° | 119.5° |
| C10 | C5 | N | 121.4° | 119.6° |
| C5 | C10 | C1 | 119.6° | 119.3° |
| C5 | C10 | N1 | 120.5° | 119.6° |
| C5 | N | C6 | 118.0° | 119.7° |
| C1 | C10 | N1 | 119.8° | 121.1° |
| C10 | C1 | O | 115.0° | 120.2° |
| C10 | N1 | C8 | 118.2° | 119.7° |
| C1 | O | C | 118.2° | 117.0° |
| O | C | HC1 | 109.5° | 109.4° |
| O | C | HC2 | 109.5° | 109.4° |
| O | C | HC3 | 109.5° | 109.5° |
| N1 | C8 | C9 | 117.2° | 119.7° |
| N1 | C8 | C6 | 120.9° | 120.7° |
| C9 | C8 | C6 | 121.9° | 119.7° |
| C8 | C9 | H91C | 109.5° | 109.4° |
| C8 | C9 | H92C | 109.5° | 109.5° |
| C8 | C9 | H93C | 109.5° | 109.5° |
| C8 | C6 | N | 120.9° | 120.7° |
| C8 | C6 | C7 | 122.0° | 119.6° |
| N | C6 | C7 | 117.1° | 119.6° |
| C6 | C7 | H71C | 109.5° | 109.5° |
| C6 | C7 | H72C | 109.4° | 109.5° |
| C6 | C7 | H73C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.4° |
| H91C | C9 | H92C | 109.4° | 109.5° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H71C | C7 | H73C | 109.4° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C3 | C5 | 176.0° | 179.7° |
| O1 | C4 | C3 | C2 | 178.9° | 180.0° |
| O1 | C4 | C5 | C10 | 179.4° | 180.0° |
| O1 | C4 | C5 | N | 6.4° | 0.0° |
| O1 | C4 | C3 | H3 | 1.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.1° |
| C3 | C4 | C5 | C10 | 4.6° | 0.3° |
| C3 | C4 | C5 | N | 177.5° | 179.7° |
| C3 | C4 | O1 | H1 | 180.0° | 90.0° |
| C4 | C3 | C2 | H2 | 178.4° | 180.0° |
| C5 | C4 | C3 | C2 | 2.9° | 0.3° |
| C4 | C5 | C10 | N | 172.7° | 180.0° |
| C4 | C5 | C10 | C1 | 1.9° | 0.0° |
| C4 | C5 | C10 | N1 | 176.4° | 180.0° |
| C4 | C5 | N | C6 | 176.9° | 180.0° |
| C5 | C4 | O1 | H1 | 4.0° | 90.3° |
| C5 | C4 | C3 | H3 | 177.1° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C10 | 4.3° | 0.2° |
| C3 | C2 | C1 | O | 176.2° | 180.0° |
| C2 | C1 | C10 | C5 | 2.5° | 0.2° |
| C2 | C1 | C10 | O | 172.7° | 179.8° |
| C2 | C1 | C10 | N1 | 179.1° | 179.7° |
| C2 | C1 | O | C | 23.0° | 0.0° |
| C1 | C2 | C3 | H3 | 178.4° | 179.9° |
| C5 | C10 | C1 | N1 | 178.4° | 179.9° |
| C5 | C10 | C1 | O | 175.2° | 180.0° |
| C5 | C10 | N1 | C8 | 1.3° | 0.0° |
| C10 | C5 | N | C6 | 4.1° | 0.0° |
| N | C5 | C10 | C1 | 174.6° | 180.0° |
| N | C5 | C10 | N1 | 3.7° | 0.0° |
| C5 | N | C6 | C8 | 2.2° | 0.0° |
| C5 | N | C6 | C7 | 178.6° | 180.0° |
| C10 | C1 | O | C | 149.3° | 179.8° |
| C1 | C10 | N1 | C8 | 177.1° | 179.9° |
| C10 | C1 | C2 | H2 | 175.7° | 179.8° |
| N1 | C10 | C1 | O | 6.4° | 0.1° |
| C10 | N1 | C8 | C9 | 179.8° | 180.0° |
| C10 | N1 | C8 | C6 | 0.6° | 0.1° |
| O | C1 | C2 | H2 | 3.8° | 0.0° |
| C1 | O | C | HC1 | 180.0° | 60.0° |
| C1 | O | C | HC2 | 60.0° | 60.0° |
| C1 | O | C | HC3 | 60.0° | 180.0° |
| O | C | HC1 | HC2 | 120.0° | 120.0° |
| O | C | HC1 | HC3 | 120.0° | 120.0° |
| O | C | HC2 | HC3 | 120.0° | 120.0° |
| N1 | C8 | C9 | C6 | 179.6° | 179.9° |
| N1 | C8 | C6 | N | 0.1° | 0.1° |
| N1 | C8 | C6 | C7 | 179.0° | 180.0° |
| N1 | C8 | C9 | H91C | 0.0° | 90.0° |
| N1 | C8 | C9 | H92C | 120.0° | 149.9° |
| N1 | C8 | C9 | H93C | 120.0° | 29.9° |
| C9 | C8 | C6 | N | 179.7° | 180.0° |
| C9 | C8 | C6 | C7 | 0.5° | 0.1° |
| C8 | C9 | H91C | H92C | 120.0° | 120.0° |
| C8 | C9 | H91C | H93C | 120.0° | 120.0° |
| C8 | C9 | H92C | H93C | 120.0° | 120.0° |
| C8 | C6 | N | C7 | 179.2° | 179.9° |
| C6 | C8 | C9 | H91C | 179.6° | 90.1° |
| C6 | C8 | C9 | H92C | 60.4° | 30.0° |
| C6 | C8 | C9 | H93C | 59.6° | 150.0° |
| C8 | C6 | C7 | H71C | 179.2° | 90.0° |
| C8 | C6 | C7 | H72C | 59.1° | 150.1° |
| C8 | C6 | C7 | H73C | 60.9° | 30.1° |
| N | C6 | C7 | H71C | 0.0° | 90.0° |
| N | C6 | C7 | H72C | 120.0° | 30.0° |
| N | C6 | C7 | H73C | 120.0° | 149.9° |
| C6 | C7 | H71C | H72C | 120.0° | 120.0° |
| C6 | C7 | H71C | H73C | 120.0° | 120.0° |
| C6 | C7 | H72C | H73C | 120.0° | 120.0° |
| H3 | C3 | C2 | H2 | 1.6° | 0.1° |
| HC1 | C | HC2 | HC3 | 119.9° | 120.1° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
