3GN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | N9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.49Å | |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.51Å | 1.52Å | |
| C8 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.34Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| C13 | C17 | sing | 1.54Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | N14 | sing | 1.48Å | 1.47Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| C17 | C16 | sing | 1.55Å | 1.52Å | |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | N7 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N14 | HN14 | sing | 1.01Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.7° | 119.8° |
| C5 | C4 | N9 | 134.4° | 134.1° |
| C4 | C5 | C6 | 118.8° | 119.5° |
| C4 | C5 | C10 | 123.8° | 120.3° |
| C3 | C4 | N9 | 105.9° | 106.1° |
| C4 | C3 | C2 | 120.3° | 119.6° |
| C4 | C3 | N7 | 107.3° | 106.9° |
| C4 | N9 | C8 | 106.9° | 107.3° |
| C4 | N9 | HN9 | 126.6° | 126.3° |
| C6 | C5 | C10 | 117.3° | 120.3° |
| C5 | C6 | C1 | 120.5° | 120.3° |
| C5 | C6 | H6 | 119.7° | 119.8° |
| C5 | C10 | N11 | 117.0° | 120.0° |
| C5 | C10 | O12 | 123.2° | 120.0° |
| C6 | C1 | C2 | 120.2° | 120.8° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| C6 | C1 | H1 | 119.9° | 119.6° |
| C13 | C8 | N7 | 123.1° | 125.0° |
| C13 | C8 | N9 | 123.3° | 124.9° |
| C8 | C13 | C17 | 114.8° | 109.9° |
| C8 | C13 | N14 | 111.2° | 109.9° |
| C8 | C13 | C18 | 108.2° | 109.8° |
| N7 | C8 | N9 | 113.7° | 110.1° |
| C8 | N7 | C3 | 106.2° | 109.6° |
| C8 | N9 | HN9 | 126.6° | 126.3° |
| N11 | C10 | O12 | 119.8° | 120.0° |
| C10 | N11 | HN11 | 108.0° | 120.0° |
| C10 | N11 | HN1A | 126.0° | 120.0° |
| C17 | C13 | N14 | 104.6° | 107.2° |
| C17 | C13 | C18 | 107.3° | 109.9° |
| C13 | C17 | C16 | 103.5° | 103.0° |
| C13 | C17 | H17 | 111.5° | 110.7° |
| C13 | C17 | H17A | 112.8° | 110.7° |
| N14 | C13 | C18 | 110.7° | 110.0° |
| C13 | N14 | C15 | 108.2° | 108.6° |
| C13 | N14 | HN14 | 109.9° | 111.0° |
| C13 | C18 | H18 | 109.5° | 109.5° |
| C13 | C18 | H18A | 109.5° | 109.5° |
| C13 | C18 | H18B | 109.5° | 109.5° |
| N14 | C15 | C16 | 107.4° | 104.8° |
| N14 | C15 | H15 | 110.1° | 110.4° |
| N14 | C15 | H15A | 110.6° | 110.4° |
| C15 | N14 | HN14 | 109.9° | 111.0° |
| C15 | C16 | C17 | 103.0° | 101.6° |
| C16 | C15 | H15 | 110.2° | 110.3° |
| C16 | C15 | H15A | 110.6° | 110.4° |
| C15 | C16 | H16 | 111.7° | 111.0° |
| C15 | C16 | H16A | 113.0° | 111.0° |
| C16 | C17 | H17 | 111.5° | 110.7° |
| C16 | C17 | H17A | 112.8° | 110.7° |
| C17 | C16 | H16 | 111.7° | 111.0° |
| C17 | C16 | H16A | 113.1° | 111.0° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C2 | C1 | H1 | 119.9° | 119.6° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | N7 | 132.3° | 133.6° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| H15 | C15 | H15A | 107.9° | 110.4° |
| H17 | C17 | H17A | 105.0° | 110.7° |
| HN11 | N11 | HN1A | 126.0° | 120.0° |
| H16 | C16 | H16A | 104.6° | 110.9° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | N9 | 179.7° | 179.8° |
| C4 | C5 | C6 | C10 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 179.7° | 179.9° |
| C4 | C5 | C10 | N11 | 23.4° | 180.0° |
| C4 | C5 | C10 | O12 | 156.6° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | N7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | N9 | HN9 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C4 | C3 | N7 | C8 | 0.1° | 0.0° |
| C3 | C4 | N9 | C8 | 0.1° | 0.4° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | N7 | 179.6° | 179.9° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | N9 | HN9 | 179.9° | 179.7° |
| N9 | C4 | C5 | C6 | 179.8° | 179.7° |
| N9 | C4 | C5 | C10 | 0.6° | 0.3° |
| C4 | N9 | C8 | C13 | 179.9° | 179.8° |
| C4 | N9 | C8 | N7 | 0.1° | 0.4° |
| C4 | N9 | C8 | HN9 | 180.0° | 179.9° |
| N9 | C4 | C3 | C2 | 179.8° | 179.7° |
| N9 | C4 | C3 | N7 | 0.1° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C10 | N11 | 157.0° | 0.0° |
| C6 | C5 | C10 | O12 | 23.1° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| C10 | C5 | C6 | C1 | 179.7° | 179.9° |
| C5 | C10 | N11 | O12 | 180.0° | 179.9° |
| C10 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C10 | N11 | HN11 | 180.0° | 0.0° |
| C5 | C10 | N11 | HN1A | 0.0° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C13 | C8 | N7 | N9 | 179.8° | 179.8° |
| C8 | C13 | C17 | N14 | 122.2° | 119.4° |
| C8 | C13 | C17 | C18 | 120.2° | 121.0° |
| C8 | C13 | N14 | C18 | 120.2° | 121.1° |
| C8 | C13 | N14 | C15 | 104.4° | 118.4° |
| C8 | C13 | C17 | C16 | 87.6° | 141.7° |
| C13 | C8 | N7 | C3 | 179.9° | 180.0° |
| C8 | C13 | C17 | H17 | 32.4° | 23.3° |
| C8 | C13 | C17 | H17A | 150.1° | 99.9° |
| C13 | C8 | N9 | HN9 | 0.1° | 0.1° |
| C8 | C13 | N14 | HN14 | 135.7° | 119.3° |
| C8 | C13 | C18 | H18 | 133.7° | 59.3° |
| C8 | C13 | C18 | H18A | 13.7° | 179.3° |
| C8 | C13 | C18 | H18B | 106.4° | 60.7° |
| N7 | C8 | C13 | C17 | 45.4° | 60.0° |
| N7 | C8 | C13 | N14 | 164.0° | 177.8° |
| N7 | C8 | C13 | C18 | 74.3° | 61.0° |
| C8 | N7 | C3 | C2 | 179.7° | 180.0° |
| N7 | C8 | N9 | HN9 | 179.9° | 179.7° |
| N9 | C8 | C13 | C17 | 134.7° | 120.3° |
| N9 | C8 | C13 | N14 | 16.2° | 2.5° |
| N9 | C8 | C13 | C18 | 105.5° | 118.7° |
| N9 | C8 | N7 | C3 | 0.0° | 0.3° |
| C10 | N11 | HN11 | HN1A | 180.0° | 179.9° |
| O12 | C10 | N11 | HN11 | 0.0° | 180.0° |
| O12 | C10 | N11 | HN1A | 180.0° | 0.1° |
| C17 | C13 | N14 | C18 | 115.2° | 119.5° |
| C17 | C13 | N14 | C15 | 20.2° | 1.0° |
| C13 | C17 | C16 | C15 | 35.1° | 35.6° |
| C13 | C17 | C16 | H17 | 120.0° | 118.4° |
| C13 | C17 | C16 | H17A | 122.2° | 118.4° |
| C13 | C17 | H17 | H17A | 122.4° | 123.2° |
| C17 | C13 | N14 | HN14 | 99.8° | 121.3° |
| C13 | C17 | C16 | H16 | 155.1° | 82.5° |
| C13 | C17 | C16 | H16A | 87.2° | 153.7° |
| C17 | C13 | C18 | H18 | 9.3° | 179.6° |
| C17 | C13 | C18 | H18A | 110.7° | 59.7° |
| C17 | C13 | C18 | H18B | 129.3° | 60.3° |
| C13 | N14 | C15 | HN14 | 120.0° | 122.3° |
| C13 | N14 | C15 | C16 | 2.0° | 24.1° |
| N14 | C13 | C17 | C16 | 34.5° | 22.3° |
| C13 | N14 | C15 | H15 | 118.0° | 142.9° |
| C13 | N14 | C15 | H15A | 122.8° | 94.7° |
| N14 | C13 | C17 | H17 | 154.5° | 96.1° |
| N14 | C13 | C17 | H17A | 87.7° | 140.7° |
| N14 | C13 | C18 | H18 | 104.3° | 61.8° |
| N14 | C13 | C18 | H18A | 135.7° | 58.2° |
| N14 | C13 | C18 | H18B | 15.7° | 178.2° |
| C18 | C13 | N14 | C15 | 135.4° | 120.5° |
| C18 | C13 | C17 | C16 | 152.1° | 97.3° |
| C18 | C13 | C17 | H17 | 87.9° | 144.3° |
| C18 | C13 | C17 | H17A | 29.9° | 21.1° |
| C18 | C13 | N14 | HN14 | 15.4° | 1.8° |
| C13 | C18 | H18 | H18A | 120.0° | 120.0° |
| C13 | C18 | H18 | H18B | 120.0° | 120.0° |
| C13 | C18 | H18A | H18B | 120.0° | 120.0° |
| N14 | C15 | C16 | H15 | 120.0° | 118.8° |
| N14 | C15 | C16 | H15A | 120.8° | 118.8° |
| N14 | C15 | C16 | C17 | 23.4° | 37.1° |
| N14 | C15 | H15 | H15A | 120.8° | 122.3° |
| N14 | C15 | C16 | H16 | 143.4° | 81.0° |
| N14 | C15 | C16 | H16A | 98.9° | 155.1° |
| C15 | C16 | C17 | H16 | 120.0° | 118.1° |
| C15 | C16 | C17 | H16A | 122.3° | 118.1° |
| C16 | C15 | H15 | H15A | 120.8° | 122.3° |
| C15 | C16 | C17 | H17 | 155.1° | 82.8° |
| C15 | C16 | C17 | H17A | 87.1° | 154.0° |
| C16 | C15 | N14 | HN14 | 122.0° | 98.2° |
| C15 | C16 | H16 | H16A | 122.6° | 123.9° |
| C17 | C16 | C15 | H15 | 96.5° | 155.9° |
| C17 | C16 | C15 | H15A | 144.2° | 81.8° |
| C16 | C17 | H17 | H17A | 122.5° | 123.2° |
| C17 | C16 | H16 | H16A | 122.6° | 123.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N7 | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| N7 | C3 | C2 | H2 | 0.2° | 0.1° |
| H6 | C6 | C1 | H1 | 0.1° | 0.0° |
| H15 | C15 | N14 | HN14 | 2.0° | 20.6° |
| H15 | C15 | C16 | H16 | 23.5° | 37.8° |
| H15 | C15 | C16 | H16A | 141.1° | 86.0° |
| H15A | C15 | N14 | HN14 | 117.2° | 143.0° |
| H15A | C15 | C16 | H16 | 95.8° | 160.1° |
| H15A | C15 | C16 | H16A | 21.9° | 36.3° |
| H17 | C17 | C16 | H16 | 84.9° | 159.1° |
| H17 | C17 | C16 | H16A | 32.8° | 35.3° |
| H17A | C17 | C16 | H16 | 32.9° | 35.9° |
| H17A | C17 | C16 | H16A | 150.6° | 87.9° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H18 | C18 | H18A | H18B | 119.9° | 120.0° |
