4GY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C16 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N9 | sing | 1.47Å | 1.44Å | |
| N9 | C7 | sing | 1.35Å | 1.37Å | |
| N5 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | O4 | sing | 1.21Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.43Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C6 | C2 | sing | 1.48Å | 1.41Å | Aromatic |
| O4 | N3 | sing | 1.21Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.35Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 110.2° | 109.5° |
| C14 | C13 | C12 | 109.6° | 109.5° |
| C14 | C13 | H5 | 109.4° | 109.5° |
| C14 | C13 | H6 | 109.4° | 109.5° |
| C13 | C14 | H13 | 109.3° | 109.5° |
| C13 | C14 | H14 | 109.3° | 109.5° |
| C14 | C15 | C16 | 109.2° | 109.5° |
| C14 | C15 | H7 | 109.6° | 109.4° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C15 | C14 | H13 | 109.3° | 109.5° |
| C15 | C14 | H14 | 109.3° | 109.4° |
| C13 | C12 | C11 | 109.0° | 109.4° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.4° | 109.4° |
| C13 | C12 | H11 | 109.6° | 109.5° |
| C13 | C12 | H12 | 109.6° | 109.5° |
| C15 | C16 | C11 | 108.9° | 109.5° |
| C16 | C15 | H7 | 109.6° | 109.5° |
| C16 | C15 | H8 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.6° | 109.5° |
| C15 | C16 | H16 | 109.6° | 109.5° |
| C12 | C11 | C16 | 109.5° | 109.4° |
| C12 | C11 | C10 | 110.5° | 109.4° |
| C12 | C11 | H10 | 109.0° | 109.4° |
| C11 | C12 | H11 | 109.6° | 109.5° |
| C11 | C12 | H12 | 109.6° | 109.5° |
| C16 | C11 | C10 | 109.8° | 109.5° |
| C16 | C11 | H10 | 109.0° | 109.5° |
| C11 | C16 | H15 | 109.6° | 109.5° |
| C11 | C16 | H16 | 109.6° | 109.5° |
| C11 | C10 | N9 | 111.3° | 109.4° |
| C11 | C10 | H3 | 109.0° | 109.5° |
| C11 | C10 | H4 | 109.0° | 109.5° |
| C10 | C11 | H10 | 109.0° | 109.5° |
| C10 | N9 | C7 | 118.5° | 120.0° |
| N9 | C10 | H3 | 109.0° | 109.4° |
| N9 | C10 | H4 | 109.0° | 109.4° |
| C10 | N9 | H9 | 120.7° | 120.0° |
| N9 | C7 | C6 | 112.3° | 120.0° |
| N9 | C7 | O8 | 125.7° | 120.0° |
| C7 | N9 | H9 | 120.8° | 120.1° |
| C6 | N5 | O4 | 104.1° | 109.4° |
| N5 | C6 | C7 | 121.5° | 128.8° |
| N5 | C6 | C2 | 110.4° | 102.5° |
| N5 | O4 | N3 | 111.7° | 116.1° |
| C6 | C7 | O8 | 122.0° | 120.0° |
| C7 | C6 | C2 | 128.1° | 128.8° |
| C6 | C2 | N3 | 108.8° | 102.6° |
| C6 | C2 | N1 | 122.7° | 128.7° |
| O4 | N3 | C2 | 104.9° | 109.5° |
| N3 | C2 | N1 | 128.5° | 128.7° |
| C2 | N1 | H1 | 109.5° | 120.0° |
| C2 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.4° | 120.1° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.4° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H13 | 120.1° | 120.0° |
| C13 | C14 | C15 | H14 | 120.1° | 120.0° |
| C14 | C13 | C12 | H5 | 120.0° | 120.1° |
| C14 | C13 | C12 | H6 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 59.4° | 60.0° |
| C14 | C13 | C12 | C11 | 59.3° | 60.1° |
| C14 | C13 | H5 | H6 | 119.9° | 120.0° |
| C13 | C14 | C15 | H7 | 60.6° | 60.0° |
| C13 | C14 | C15 | H8 | 179.3° | 180.0° |
| C14 | C13 | C12 | H11 | 60.6° | 60.0° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C13 | C14 | H13 | H14 | 119.7° | 120.1° |
| C15 | C14 | C13 | C12 | 58.9° | 60.0° |
| C14 | C15 | C16 | H7 | 120.0° | 119.9° |
| C14 | C15 | C16 | H8 | 120.0° | 120.1° |
| C14 | C15 | C16 | C11 | 60.5° | 60.0° |
| C15 | C14 | C13 | H5 | 178.9° | 60.1° |
| C15 | C14 | C13 | H6 | 61.1° | 180.0° |
| C14 | C15 | H7 | H8 | 120.1° | 120.0° |
| C15 | C14 | H13 | H14 | 119.7° | 119.9° |
| C14 | C15 | C16 | H15 | 179.6° | 180.0° |
| C14 | C15 | C16 | H16 | 59.4° | 60.0° |
| C13 | C12 | C11 | H11 | 119.9° | 120.0° |
| C13 | C12 | C11 | H12 | 119.9° | 119.9° |
| C13 | C12 | C11 | C16 | 61.2° | 60.0° |
| C13 | C12 | C11 | C10 | 177.7° | 180.0° |
| C12 | C13 | H5 | H6 | 119.9° | 119.9° |
| C13 | C12 | C11 | H10 | 58.0° | 60.0° |
| C13 | C12 | H11 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | H13 | 179.0° | 180.0° |
| C12 | C13 | C14 | H14 | 61.2° | 59.9° |
| C15 | C16 | C11 | C12 | 61.9° | 60.0° |
| C15 | C16 | C11 | H15 | 119.9° | 120.0° |
| C15 | C16 | C11 | H16 | 119.9° | 120.0° |
| C15 | C16 | C11 | C10 | 176.6° | 180.0° |
| C16 | C15 | H7 | H8 | 120.1° | 120.0° |
| C15 | C16 | C11 | H10 | 57.3° | 60.0° |
| C16 | C15 | C14 | H13 | 179.5° | 180.0° |
| C16 | C15 | C14 | H14 | 60.7° | 60.0° |
| C15 | C16 | H15 | H16 | 120.3° | 120.0° |
| C12 | C11 | C16 | C10 | 121.5° | 119.9° |
| C12 | C11 | C16 | H10 | 119.2° | 120.0° |
| C12 | C11 | C10 | H10 | 119.8° | 119.9° |
| C12 | C11 | C10 | N9 | 11.7° | 175.0° |
| C12 | C11 | C10 | H3 | 131.9° | 55.0° |
| C12 | C11 | C10 | H4 | 108.6° | 65.0° |
| C11 | C12 | C13 | H5 | 179.3° | 60.0° |
| C11 | C12 | C13 | H6 | 60.7° | 180.0° |
| C11 | C12 | H11 | H12 | 120.2° | 120.0° |
| C12 | C11 | C16 | H15 | 178.2° | 180.0° |
| C12 | C11 | C16 | H16 | 58.0° | 60.0° |
| C16 | C11 | C10 | H10 | 119.4° | 120.1° |
| C16 | C11 | C10 | N9 | 132.5° | 65.0° |
| C16 | C11 | C10 | H3 | 107.2° | 175.0° |
| C16 | C11 | C10 | H4 | 12.3° | 54.9° |
| C11 | C16 | C15 | H7 | 59.5° | 60.0° |
| C11 | C16 | C15 | H8 | 179.5° | 179.9° |
| C16 | C11 | C12 | H11 | 58.7° | 60.0° |
| C16 | C11 | C12 | H12 | 178.9° | 180.0° |
| C11 | C16 | H15 | H16 | 120.3° | 120.0° |
| C11 | C10 | N9 | H3 | 120.3° | 120.1° |
| C11 | C10 | N9 | H4 | 120.3° | 120.0° |
| C11 | C10 | N9 | C7 | 137.1° | 180.0° |
| C11 | C10 | H3 | H4 | 119.2° | 120.1° |
| C11 | C10 | N9 | H9 | 42.8° | 0.0° |
| C10 | C11 | C12 | H11 | 62.4° | 60.0° |
| C10 | C11 | C12 | H12 | 57.8° | 60.0° |
| C10 | C11 | C16 | H15 | 56.7° | 60.0° |
| C10 | C11 | C16 | H16 | 63.5° | 60.0° |
| C10 | N9 | C7 | H9 | 180.0° | 180.0° |
| C10 | N9 | C7 | C6 | 171.1° | 180.0° |
| C10 | N9 | C7 | O8 | 9.2° | 0.0° |
| N9 | C10 | H3 | H4 | 119.2° | 119.9° |
| N9 | C10 | C11 | H10 | 108.1° | 55.1° |
| N9 | C7 | C6 | N5 | 2.6° | 0.0° |
| N9 | C7 | C6 | O8 | 179.7° | 180.0° |
| N9 | C7 | C6 | C2 | 177.4° | 180.0° |
| C7 | N9 | C10 | H3 | 102.6° | 60.0° |
| C7 | N9 | C10 | H4 | 16.9° | 60.0° |
| N5 | C6 | C7 | C2 | 180.0° | 180.0° |
| N5 | C6 | C7 | O8 | 177.7° | 180.0° |
| C6 | N5 | O4 | N3 | 0.0° | 0.1° |
| N5 | C6 | C2 | N3 | 0.0° | 0.1° |
| N5 | C6 | C2 | N1 | 179.9° | 180.0° |
| O4 | N5 | C6 | C7 | 180.0° | 180.0° |
| O4 | N5 | C6 | C2 | 0.0° | 0.1° |
| N5 | O4 | N3 | C2 | 0.0° | 0.0° |
| C7 | C6 | C2 | N3 | 180.0° | 180.0° |
| C7 | C6 | C2 | N1 | 0.1° | 0.0° |
| C6 | C7 | N9 | H9 | 8.9° | 0.0° |
| O8 | C7 | C6 | C2 | 2.3° | 0.0° |
| O8 | C7 | N9 | H9 | 170.8° | 180.0° |
| C6 | C2 | N3 | O4 | 0.0° | 0.0° |
| C6 | C2 | N3 | N1 | 179.8° | 180.0° |
| C6 | C2 | N1 | H1 | 179.8° | 0.0° |
| C6 | C2 | N1 | H2 | 59.8° | 179.8° |
| O4 | N3 | C2 | N1 | 179.9° | 180.0° |
| N3 | C2 | N1 | H1 | 0.0° | 180.0° |
| N3 | C2 | N1 | H2 | 120.0° | 0.2° |
| C2 | N1 | H1 | H2 | 120.0° | 179.7° |
| H3 | C10 | N9 | H9 | 77.4° | 120.0° |
| H3 | C10 | C11 | H10 | 12.2° | 64.9° |
| H4 | C10 | N9 | H9 | 163.1° | 120.0° |
| H4 | C10 | C11 | H10 | 131.7° | 175.0° |
| H5 | C13 | C12 | H11 | 59.4° | 180.0° |
| H5 | C13 | C12 | H12 | 60.7° | 59.9° |
| H5 | C13 | C14 | H13 | 61.0° | 60.0° |
| H5 | C13 | C14 | H14 | 58.8° | 180.0° |
| H6 | C13 | C12 | H11 | 179.4° | 60.0° |
| H6 | C13 | C12 | H12 | 59.2° | 60.0° |
| H6 | C13 | C14 | H13 | 59.0° | 60.0° |
| H6 | C13 | C14 | H14 | 178.8° | 60.0° |
| H7 | C15 | C14 | H13 | 59.5° | 60.0° |
| H7 | C15 | C14 | H14 | 179.3° | NaN° |
| H7 | C15 | C16 | H15 | 60.4° | 60.0° |
| H7 | C15 | C16 | H16 | 179.4° | 180.0° |
| H8 | C15 | C14 | H13 | 60.5° | 59.9° |
| H8 | C15 | C14 | H14 | 59.2° | 60.1° |
| H8 | C15 | C16 | H15 | 59.6° | 59.9° |
| H8 | C15 | C16 | H16 | 60.6° | 60.1° |
| H10 | C11 | C12 | H11 | 177.9° | 179.9° |
| H10 | C11 | C12 | H12 | 61.9° | 59.9° |
| H10 | C11 | C16 | H15 | 62.6° | 60.0° |
| H10 | C11 | C16 | H16 | 177.2° | 180.0° |
