G3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C6 | sing | 1.39Å | 1.37Å | |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C19 | doub | 1.36Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C18 | doub | 1.42Å | 1.42Å | Aromatic |
| C9 | N10 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.39Å | Aromatic |
| N10 | C11 | doub | 1.30Å | 1.34Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C20 | sing | 1.51Å | 1.51Å | |
| N12 | N13 | sing | 1.40Å | 1.39Å | Aromatic |
| N12 | C17 | sing | 1.37Å | 1.32Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | N16 | doub | 1.32Å | 1.34Å | Aromatic |
| N16 | C14 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.39Å | 1.37Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | O24 | sing | 1.37Å | 1.37Å | |
| C23 | C27 | sing | 1.39Å | 1.35Å | Aromatic |
| O24 | C25 | sing | 1.44Å | 1.42Å | |
| C25 | O26 | sing | 1.44Å | 1.44Å | |
| O26 | C27 | sing | 1.37Å | 1.36Å | |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 107.6° | 109.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H21C | 109.9° | 109.5° |
| O1 | C2 | H22C | 109.9° | 109.5° |
| C2 | C3 | N4 | 113.4° | 109.5° |
| C3 | C2 | H21C | 109.9° | 109.4° |
| C3 | C2 | H22C | 109.9° | 109.5° |
| C2 | C3 | H31C | 108.5° | 109.5° |
| C2 | C3 | H32C | 108.5° | 109.4° |
| C3 | N4 | C6 | 120.1° | 120.0° |
| N4 | C3 | H31C | 108.5° | 109.5° |
| N4 | C3 | H32C | 108.5° | 109.5° |
| C3 | N4 | H4 | 106.7° | 120.0° |
| N4 | C6 | C7 | 120.8° | 119.7° |
| N4 | C6 | C8 | 119.6° | 119.7° |
| C6 | N4 | H4 | 106.8° | 120.0° |
| C7 | C6 | C8 | 119.6° | 120.6° |
| C6 | C7 | C19 | 121.6° | 120.6° |
| C6 | C7 | H7 | 119.2° | 119.6° |
| C6 | C8 | C9 | 119.2° | 119.6° |
| C6 | C8 | H8 | 120.4° | 120.2° |
| C7 | C19 | C18 | 118.8° | 119.8° |
| C19 | C7 | H7 | 119.2° | 119.7° |
| C7 | C19 | H19 | 120.6° | 120.1° |
| C19 | C18 | C9 | 120.0° | 120.1° |
| C19 | C18 | C17 | 124.0° | 122.1° |
| C18 | C19 | H19 | 120.6° | 120.1° |
| C8 | C9 | C18 | 120.8° | 119.2° |
| C8 | C9 | N10 | 119.2° | 121.5° |
| C9 | C8 | H8 | 120.4° | 120.2° |
| C18 | C9 | N10 | 120.1° | 119.2° |
| C9 | C18 | C17 | 115.9° | 117.7° |
| C9 | N10 | C11 | 120.7° | 122.0° |
| C18 | C17 | N12 | 121.9° | 117.6° |
| C18 | C17 | N16 | 130.5° | 134.5° |
| N10 | C11 | N12 | 119.9° | 123.0° |
| N10 | C11 | C20 | 117.3° | 118.5° |
| N12 | C11 | C20 | 122.8° | 118.5° |
| C11 | N12 | N13 | 124.7° | 133.6° |
| C11 | N12 | C17 | 121.5° | 120.4° |
| C11 | C20 | C21 | 111.4° | 109.5° |
| C11 | C20 | H201 | 109.0° | 109.4° |
| C11 | C20 | H202 | 109.0° | 109.5° |
| N13 | N12 | C17 | 113.7° | 106.0° |
| N12 | N13 | C14 | 98.4° | 107.1° |
| N12 | C17 | N16 | 107.6° | 107.9° |
| N13 | C14 | N16 | 116.6° | 109.4° |
| N13 | C14 | N15 | 120.5° | 125.3° |
| C17 | N16 | C14 | 103.6° | 109.6° |
| N16 | C14 | N15 | 122.9° | 125.3° |
| C14 | N15 | H151 | 109.5° | 120.1° |
| C14 | N15 | H152 | 109.5° | 120.0° |
| C20 | C21 | C22 | 119.4° | 119.9° |
| C20 | C21 | C29 | 120.2° | 119.9° |
| C21 | C20 | H201 | 109.0° | 109.5° |
| C21 | C20 | H202 | 109.0° | 109.5° |
| C22 | C21 | C29 | 120.4° | 120.2° |
| C21 | C22 | C23 | 117.4° | 120.0° |
| C21 | C22 | H22 | 121.3° | 120.0° |
| C21 | C29 | C28 | 122.1° | 120.1° |
| C21 | C29 | H29 | 118.9° | 120.0° |
| C22 | C23 | O24 | 128.3° | 131.5° |
| C22 | C23 | C27 | 122.0° | 119.9° |
| C23 | C22 | H22 | 121.3° | 120.0° |
| O24 | C23 | C27 | 109.7° | 108.7° |
| C23 | O24 | C25 | 109.2° | 105.4° |
| C23 | C27 | O26 | 108.1° | 108.7° |
| C23 | C27 | C28 | 122.8° | 119.8° |
| O24 | C25 | O26 | 102.6° | 103.8° |
| O24 | C25 | H251 | 111.1° | 110.6° |
| O24 | C25 | H252 | 111.1° | 110.6° |
| C25 | O26 | C27 | 109.8° | 105.5° |
| O26 | C25 | H251 | 111.2° | 110.5° |
| O26 | C25 | H252 | 111.1° | 110.5° |
| O26 | C27 | C28 | 129.0° | 131.5° |
| C27 | C28 | C29 | 115.2° | 120.0° |
| C27 | C28 | H28 | 122.4° | 120.0° |
| C28 | C29 | H29 | 119.0° | 119.9° |
| C29 | C28 | H28 | 122.4° | 119.9° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H151 | N15 | H152 | 109.5° | 120.0° |
| H251 | C25 | H252 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H21C | 119.7° | 120.0° |
| O1 | C2 | C3 | H22C | 119.7° | 120.0° |
| O1 | C2 | C3 | N4 | 70.7° | 65.0° |
| O1 | C2 | H21C | H22C | 120.8° | 120.0° |
| O1 | C2 | C3 | H31C | 49.9° | 175.0° |
| O1 | C2 | C3 | H32C | 168.7° | 55.0° |
| C2 | C3 | N4 | H31C | 120.6° | 120.0° |
| C2 | C3 | N4 | H32C | 120.6° | 119.9° |
| C2 | C3 | N4 | C6 | 167.4° | 180.0° |
| C3 | C2 | O1 | H1 | 180.0° | 180.0° |
| C3 | C2 | H21C | H22C | 120.8° | 120.0° |
| C2 | C3 | H31C | H32C | 118.2° | 119.9° |
| C2 | C3 | N4 | H4 | 45.9° | 0.0° |
| C3 | N4 | C6 | H4 | 121.5° | 180.0° |
| C3 | N4 | C6 | C7 | 155.8° | 0.0° |
| C3 | N4 | C6 | C8 | 25.1° | 179.8° |
| N4 | C3 | C2 | H21C | 169.6° | 55.0° |
| N4 | C3 | C2 | H22C | 49.0° | 175.0° |
| N4 | C3 | H31C | H32C | 118.2° | 120.0° |
| N4 | C6 | C7 | C8 | 179.1° | 179.8° |
| N4 | C6 | C7 | C19 | 178.8° | 180.0° |
| N4 | C6 | C8 | C9 | 179.8° | 180.0° |
| C6 | N4 | C3 | H31C | 72.0° | 60.0° |
| C6 | N4 | C3 | H32C | 46.8° | 60.0° |
| N4 | C6 | C7 | H7 | 1.2° | 0.0° |
| N4 | C6 | C8 | H8 | 0.2° | 0.1° |
| C6 | C7 | C19 | H7 | 180.0° | 180.0° |
| C6 | C7 | C19 | C18 | 1.6° | 0.0° |
| C7 | C6 | C8 | C9 | 0.7° | 0.2° |
| C7 | C6 | N4 | H4 | 82.7° | 180.0° |
| C7 | C6 | C8 | H8 | 179.3° | 179.7° |
| C6 | C7 | C19 | H19 | 178.4° | 180.0° |
| C8 | C6 | C7 | C19 | 2.0° | 0.2° |
| C6 | C8 | C9 | H8 | 180.0° | 180.0° |
| C6 | C8 | C9 | C18 | 1.0° | 0.0° |
| C6 | C8 | C9 | N10 | 178.8° | 180.0° |
| C8 | C6 | N4 | H4 | 96.4° | 0.2° |
| C8 | C6 | C7 | H7 | 178.0° | 179.7° |
| C7 | C19 | C18 | H19 | 180.0° | 180.0° |
| C7 | C19 | C18 | C9 | 0.1° | 0.2° |
| C7 | C19 | C18 | C17 | 178.4° | 179.9° |
| C19 | C18 | C9 | C8 | 1.5° | 0.2° |
| C19 | C18 | C9 | C17 | 178.4° | 179.7° |
| C19 | C18 | C9 | N10 | 178.4° | 179.7° |
| C19 | C18 | C17 | N12 | 179.5° | 179.8° |
| C19 | C18 | C17 | N16 | 1.4° | 0.1° |
| C18 | C19 | C7 | H7 | 178.4° | 180.0° |
| C8 | C9 | C18 | N10 | 179.9° | 180.0° |
| C8 | C9 | C18 | C17 | 179.9° | 179.9° |
| C8 | C9 | N10 | C11 | 179.3° | 180.0° |
| C18 | C9 | N10 | C11 | 0.8° | 0.1° |
| C9 | C18 | C17 | N12 | 1.1° | 0.1° |
| C9 | C18 | C17 | N16 | 179.8° | 179.8° |
| C18 | C9 | C8 | H8 | 178.9° | 179.9° |
| C9 | C18 | C19 | H19 | 179.9° | 179.7° |
| N10 | C9 | C18 | C17 | 0.0° | 0.0° |
| C9 | N10 | C11 | N12 | 0.6° | 0.1° |
| C9 | N10 | C11 | C20 | 178.8° | 180.0° |
| N10 | C9 | C8 | H8 | 1.2° | 0.0° |
| C18 | C17 | N12 | C11 | 1.4° | 0.1° |
| C18 | C17 | N12 | N13 | 179.0° | 180.0° |
| C18 | C17 | N12 | N16 | 179.3° | 179.9° |
| C18 | C17 | N16 | C14 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 1.6° | 0.0° |
| N10 | C11 | N12 | C20 | 179.4° | 179.9° |
| N10 | C11 | N12 | N13 | 179.9° | 179.9° |
| N10 | C11 | N12 | C17 | 0.5° | 0.0° |
| N10 | C11 | C20 | C21 | 77.3° | 0.1° |
| N10 | C11 | C20 | H201 | 43.0° | 120.1° |
| N10 | C11 | C20 | H202 | 162.4° | 120.0° |
| C11 | N12 | N13 | C17 | 179.6° | 179.9° |
| C11 | N12 | N13 | C14 | 178.3° | 180.0° |
| C11 | N12 | C17 | N16 | 179.3° | 179.8° |
| N12 | C11 | C20 | C21 | 102.0° | 180.0° |
| N12 | C11 | C20 | H201 | 137.6° | 60.0° |
| N12 | C11 | C20 | H202 | 18.2° | 60.0° |
| C20 | C11 | N12 | N13 | 0.6° | 0.0° |
| C20 | C11 | N12 | C17 | 179.9° | 179.9° |
| C11 | C20 | C21 | H201 | 120.3° | 120.0° |
| C11 | C20 | C21 | H202 | 120.3° | 120.0° |
| C11 | C20 | C21 | C22 | 58.5° | 90.0° |
| C11 | C20 | C21 | C29 | 122.4° | 90.3° |
| C11 | C20 | H201 | H202 | 119.1° | 120.0° |
| N13 | N12 | C17 | N16 | 0.3° | 0.1° |
| N12 | N13 | C14 | N16 | 1.8° | 0.3° |
| N12 | N13 | C14 | N15 | 179.7° | 180.0° |
| C17 | N12 | N13 | C14 | 1.3° | 0.1° |
| N12 | C17 | N16 | C14 | 0.8° | 0.3° |
| N13 | C14 | N16 | C17 | 1.8° | 0.4° |
| N13 | C14 | N16 | N15 | 177.8° | 179.7° |
| N13 | C14 | N15 | H151 | 0.0° | 0.1° |
| N13 | C14 | N15 | H152 | 120.0° | 179.9° |
| C17 | N16 | C14 | N15 | 179.5° | 179.9° |
| N16 | C14 | N15 | H151 | 177.7° | 179.7° |
| N16 | C14 | N15 | H152 | 62.3° | 0.3° |
| C14 | N15 | H151 | H152 | 120.0° | 180.0° |
| C20 | C21 | C22 | C29 | 179.0° | 179.7° |
| C20 | C21 | C22 | C23 | 178.7° | 180.0° |
| C20 | C21 | C29 | C28 | 178.5° | 179.8° |
| C21 | C20 | H201 | H202 | 119.1° | 120.0° |
| C20 | C21 | C22 | H22 | 1.3° | 0.0° |
| C20 | C21 | C29 | H29 | 1.5° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | O24 | 180.0° | 179.9° |
| C21 | C22 | C23 | C27 | 0.3° | 0.1° |
| C22 | C21 | C29 | C28 | 0.5° | 0.5° |
| C22 | C21 | C20 | H201 | 178.8° | 30.0° |
| C22 | C21 | C20 | H202 | 61.7° | 150.0° |
| C22 | C21 | C29 | H29 | 179.5° | 179.7° |
| C29 | C21 | C22 | C23 | 0.3° | 0.3° |
| C21 | C29 | C28 | C27 | 0.1° | 0.5° |
| C21 | C29 | C28 | H29 | 180.0° | 179.8° |
| C29 | C21 | C20 | H201 | 2.1° | 149.7° |
| C29 | C21 | C20 | H202 | 117.3° | 29.7° |
| C29 | C21 | C22 | H22 | 179.7° | 179.7° |
| C21 | C29 | C28 | H28 | 179.9° | 179.7° |
| C22 | C23 | O24 | C27 | 179.7° | 179.8° |
| C22 | C23 | O24 | C25 | 175.5° | 162.8° |
| C22 | C23 | C27 | O26 | 179.8° | 179.9° |
| C22 | C23 | C27 | C28 | 0.7° | 0.1° |
| C23 | O24 | C25 | O26 | 7.1° | 27.1° |
| O24 | C23 | C27 | O26 | 0.1° | 0.1° |
| O24 | C23 | C27 | C28 | 179.6° | 179.9° |
| O24 | C23 | C22 | H22 | 0.0° | 0.2° |
| C23 | O24 | C25 | H251 | 126.0° | 91.4° |
| C23 | O24 | C25 | H252 | 111.8° | 145.7° |
| C27 | C23 | O24 | C25 | 4.8° | 17.4° |
| C23 | C27 | O26 | C25 | 4.6° | 17.2° |
| C23 | C27 | O26 | C28 | 179.4° | 179.9° |
| C23 | C27 | C28 | C29 | 0.5° | 0.3° |
| C27 | C23 | C22 | H22 | 179.7° | 180.0° |
| C23 | C27 | C28 | H28 | 179.5° | 179.9° |
| O24 | C25 | O26 | H251 | 118.9° | 118.6° |
| O24 | C25 | O26 | H252 | 118.9° | 118.6° |
| O24 | C25 | O26 | C27 | 7.1° | 27.1° |
| O24 | C25 | H251 | H252 | 123.2° | 122.9° |
| C25 | O26 | C27 | C28 | 174.9° | 162.7° |
| O26 | C25 | H251 | H252 | 123.2° | 122.8° |
| O26 | C27 | C28 | C29 | 179.8° | 179.8° |
| C27 | O26 | C25 | H251 | 126.0° | 91.5° |
| C27 | O26 | C25 | H252 | 111.8° | 145.7° |
| O26 | C27 | C28 | H28 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.8° |
| C27 | C28 | C29 | H29 | 179.9° | 179.7° |
| H1 | O1 | C2 | H21C | 60.3° | 60.0° |
| H1 | O1 | C2 | H22C | 60.2° | 60.0° |
| H21C | C2 | C3 | H31C | 69.8° | 65.0° |
| H21C | C2 | C3 | H32C | 49.0° | 175.0° |
| H22C | C2 | C3 | H31C | 169.6° | 55.0° |
| H22C | C2 | C3 | H32C | 71.5° | 65.0° |
| H31C | C3 | N4 | H4 | 166.5° | 120.0° |
| H32C | C3 | N4 | H4 | 74.7° | 120.0° |
| H7 | C7 | C19 | H19 | 1.6° | 0.0° |
| H29 | C29 | C28 | H28 | 0.1° | 0.1° |
