A1BGZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | O2 | doub | 1.22Å | 1.22Å | |
| C12 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C13 | sing | 1.41Å | 1.41Å | |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C15 | sing | 1.47Å | 1.46Å | |
| N3 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C16 | doub | 1.36Å | 1.41Å | Aromatic |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 113.2° | 114.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C2 | C3 | 111.6° | 109.5° |
| O1 | C2 | H4 | 108.9° | 109.4° |
| O1 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | C4 | 122.3° | 119.5° |
| C2 | C3 | N4 | 116.0° | 119.6° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C3 | C4 | C5 | 119.8° | 119.0° |
| C4 | C3 | N4 | 121.7° | 120.9° |
| C3 | C4 | H6 | 120.1° | 120.5° |
| C4 | C5 | C6 | 121.2° | 120.9° |
| C4 | C5 | C17 | 117.8° | 118.2° |
| C5 | C4 | H6 | 120.1° | 120.5° |
| C5 | C6 | C7 | 117.8° | 120.2° |
| C6 | C5 | C17 | 120.9° | 120.9° |
| C5 | C6 | C11 | 123.9° | 120.2° |
| C6 | C7 | C8 | 121.6° | 120.0° |
| C7 | C6 | C11 | 118.3° | 119.6° |
| C6 | C7 | H7 | 119.2° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.4° |
| C8 | C7 | H7 | 119.2° | 119.9° |
| C7 | C8 | H8 | 120.0° | 119.8° |
| C8 | C9 | C10 | 119.9° | 120.4° |
| C9 | C8 | H8 | 120.0° | 119.8° |
| C8 | C9 | H9 | 120.1° | 119.8° |
| C9 | C10 | C11 | 121.1° | 120.0° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C10 | C9 | H9 | 120.1° | 119.8° |
| C10 | C11 | C12 | 117.9° | 120.2° |
| C10 | C11 | C6 | 119.2° | 119.6° |
| C11 | C10 | H10 | 119.5° | 120.1° |
| C11 | C12 | O2 | 120.2° | 119.9° |
| C11 | C12 | N1 | 118.3° | 120.0° |
| C12 | C11 | C6 | 122.9° | 120.2° |
| O2 | C12 | N1 | 121.4° | 120.1° |
| C12 | N1 | C13 | 122.1° | 120.0° |
| C12 | N1 | H11 | 118.9° | 120.0° |
| N1 | C13 | C14 | 124.0° | 126.1° |
| N1 | C13 | C16 | 131.6° | 126.1° |
| C13 | N1 | H11 | 119.0° | 120.0° |
| C13 | C14 | N2 | 112.3° | 108.3° |
| C14 | C13 | C16 | 104.4° | 107.8° |
| C13 | C14 | H12 | 123.9° | 125.9° |
| C14 | N2 | N3 | 104.9° | 108.4° |
| N2 | C14 | H12 | 123.9° | 125.8° |
| N2 | N3 | C15 | 116.2° | 126.1° |
| N2 | N3 | C16 | 112.3° | 107.9° |
| C15 | N3 | C16 | 131.5° | 126.1° |
| N3 | C15 | H14 | 109.5° | 109.5° |
| N3 | C15 | H13 | 109.5° | 109.4° |
| N3 | C15 | H15 | 109.5° | 109.5° |
| N3 | C16 | C13 | 106.1° | 107.6° |
| N3 | C16 | H16 | 127.0° | 126.2° |
| C5 | C17 | C18 | 119.5° | 119.0° |
| C5 | C17 | H17 | 120.2° | 120.5° |
| C17 | C18 | N4 | 122.6° | 120.9° |
| C18 | C17 | H17 | 120.2° | 120.5° |
| C17 | C18 | H18 | 118.7° | 119.5° |
| C18 | N4 | C3 | 118.6° | 122.0° |
| N4 | C18 | H18 | 118.7° | 119.5° |
| C13 | C16 | H16 | 127.0° | 126.2° |
| H14 | C15 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 109.5° |
| H13 | C15 | H15 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 75.9° | 180.0° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.1° |
| C1 | O1 | C2 | H4 | 163.7° | 60.0° |
| C1 | O1 | C2 | H5 | 44.4° | 60.0° |
| O1 | C2 | C3 | H4 | 120.3° | 119.9° |
| O1 | C2 | C3 | H5 | 120.3° | 120.1° |
| O1 | C2 | C3 | C4 | 51.6° | 0.0° |
| O1 | C2 | C3 | N4 | 127.3° | 180.0° |
| C2 | O1 | C1 | H3 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| O1 | C2 | H4 | H5 | 119.0° | 120.0° |
| C2 | C3 | C4 | N4 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 178.0° | 180.0° |
| C2 | C3 | N4 | C18 | 178.8° | 179.4° |
| C2 | C3 | C4 | H6 | 2.0° | 0.3° |
| C3 | C2 | H4 | H5 | 119.1° | 120.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.4° | 179.7° |
| C3 | C4 | C5 | C17 | 1.4° | 0.3° |
| C4 | C3 | N4 | C18 | 0.1° | 0.6° |
| C4 | C3 | C2 | H4 | 68.7° | 120.0° |
| C4 | C3 | C2 | H5 | 171.9° | 120.0° |
| C4 | C5 | C6 | C17 | 177.9° | 180.0° |
| C4 | C5 | C6 | C7 | 63.3° | 58.1° |
| C4 | C5 | C17 | C18 | 1.2° | 0.0° |
| C5 | C4 | C3 | N4 | 0.8° | 0.0° |
| C4 | C5 | C6 | C11 | 118.5° | 122.2° |
| C4 | C5 | C17 | H17 | 178.8° | 180.0° |
| C5 | C6 | C7 | C11 | 178.3° | 179.8° |
| C5 | C6 | C7 | C8 | 178.8° | 179.9° |
| C5 | C6 | C11 | C10 | 179.2° | 179.7° |
| C5 | C6 | C11 | C12 | 3.2° | 0.0° |
| C6 | C5 | C17 | C18 | 179.2° | 180.0° |
| C6 | C5 | C4 | H6 | 0.6° | 0.0° |
| C5 | C6 | C7 | H7 | 1.1° | 0.0° |
| C6 | C5 | C17 | H17 | 0.8° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C11 | C10 | 1.0° | 0.5° |
| C7 | C6 | C11 | C12 | 178.6° | 179.8° |
| C7 | C6 | C5 | C17 | 114.7° | 121.9° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.3° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 178.5° | 179.8° |
| C9 | C10 | C11 | C6 | 0.8° | 0.5° |
| C10 | C9 | C8 | H8 | 179.5° | 180.0° |
| C10 | C11 | C12 | C6 | 177.6° | 179.7° |
| C10 | C11 | C12 | O2 | 134.4° | 173.5° |
| C10 | C11 | C12 | N1 | 44.9° | 6.5° |
| C11 | C10 | C9 | H9 | 180.0° | 179.8° |
| C11 | C12 | O2 | N1 | 179.3° | 180.0° |
| C11 | C12 | N1 | C13 | 174.8° | 180.0° |
| C11 | C12 | N1 | H11 | 5.2° | 0.3° |
| C12 | C11 | C10 | H10 | 1.5° | 0.2° |
| O2 | C12 | N1 | C13 | 4.6° | 0.0° |
| O2 | C12 | C11 | C6 | 43.2° | 6.2° |
| O2 | C12 | N1 | H11 | 175.4° | 179.7° |
| C12 | N1 | C13 | H11 | 180.0° | 179.7° |
| C12 | N1 | C13 | C14 | 9.5° | 0.3° |
| N1 | C12 | C11 | C6 | 137.4° | 173.7° |
| C12 | N1 | C13 | C16 | 170.3° | 179.7° |
| N1 | C13 | C14 | C16 | 179.8° | 180.0° |
| N1 | C13 | C14 | N2 | 179.8° | 180.0° |
| N1 | C13 | C16 | N3 | 180.0° | 179.8° |
| N1 | C13 | C14 | H12 | 0.2° | 0.1° |
| N1 | C13 | C16 | H16 | 0.0° | 0.1° |
| C13 | C14 | N2 | H12 | 180.0° | 179.9° |
| C13 | C14 | N2 | N3 | 0.2° | 0.2° |
| C14 | C13 | C16 | N3 | 0.2° | 0.2° |
| C14 | C13 | N1 | H11 | 170.4° | 180.0° |
| C14 | C13 | C16 | H16 | 179.8° | 179.8° |
| C14 | N2 | N3 | C15 | 179.7° | 180.0° |
| C14 | N2 | N3 | C16 | 0.3° | 0.3° |
| N2 | C14 | C13 | C16 | 0.0° | 0.0° |
| N2 | N3 | C15 | C16 | 179.3° | 179.6° |
| N2 | N3 | C16 | C13 | 0.3° | 0.3° |
| N2 | N3 | C15 | H14 | 0.0° | 89.7° |
| N2 | N3 | C15 | H13 | 120.0° | 30.4° |
| N2 | N3 | C15 | H15 | 120.0° | 150.3° |
| N3 | N2 | C14 | H12 | 179.8° | 179.9° |
| N2 | N3 | C16 | H16 | 179.7° | 179.7° |
| C15 | N3 | C16 | C13 | 179.6° | 180.0° |
| N3 | C15 | H14 | H13 | 120.0° | 120.0° |
| N3 | C15 | H14 | H15 | 120.0° | 120.0° |
| N3 | C15 | H13 | H15 | 120.0° | 120.0° |
| C15 | N3 | C16 | H16 | 0.3° | 0.1° |
| N3 | C16 | C13 | H16 | 180.0° | 180.0° |
| C16 | N3 | C15 | H14 | 179.3° | 90.0° |
| C16 | N3 | C15 | H13 | 60.7° | 150.0° |
| C16 | N3 | C15 | H15 | 59.3° | 30.1° |
| C5 | C17 | C18 | H17 | 180.0° | 180.0° |
| C5 | C17 | C18 | N4 | 0.5° | 0.5° |
| C17 | C5 | C6 | C11 | 63.5° | 57.8° |
| C17 | C5 | C4 | H6 | 178.6° | 180.0° |
| C5 | C17 | C18 | H18 | 179.5° | 180.0° |
| C17 | C18 | N4 | H18 | 180.0° | 179.5° |
| C17 | C18 | N4 | C3 | 0.1° | 0.8° |
| N4 | C18 | C17 | H17 | 179.5° | 179.5° |
| N4 | C3 | C4 | H6 | 179.2° | 179.7° |
| N4 | C3 | C2 | H4 | 112.4° | 60.0° |
| N4 | C3 | C2 | H5 | 7.0° | 60.0° |
| C3 | N4 | C18 | H18 | 179.9° | 179.7° |
| C11 | C6 | C7 | H7 | 179.5° | 179.8° |
| C6 | C11 | C10 | H10 | 179.2° | 180.0° |
| C16 | C13 | N1 | H11 | 9.8° | 0.0° |
| C16 | C13 | C14 | H12 | 180.0° | 179.9° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.6° | 0.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.2° |
| H14 | C15 | H13 | H15 | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
