A1BAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C10 | sing | 1.38Å | 1.37Å | |
| C10 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.42Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C6 | 120.2° | 120.1° |
| O2 | C7 | C8 | 120.8° | 120.1° |
| C7 | O2 | H9 | 109.5° | 114.0° |
| C7 | C6 | C5 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.0° | 119.8° |
| C7 | C6 | H8 | 120.2° | 120.0° |
| C6 | C5 | C4 | 122.4° | 120.0° |
| C5 | C6 | H8 | 120.1° | 120.0° |
| C6 | C5 | H7 | 118.8° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C7 | C8 | H10 | 119.9° | 120.0° |
| C5 | C4 | C9 | 116.4° | 120.1° |
| C5 | C4 | C3 | 122.0° | 119.9° |
| C4 | C5 | H7 | 118.8° | 120.0° |
| C8 | C9 | C4 | 122.2° | 120.0° |
| C8 | C9 | H11 | 118.9° | 120.0° |
| C9 | C8 | H10 | 119.9° | 120.0° |
| C9 | C4 | C3 | 121.6° | 119.9° |
| C4 | C9 | H11 | 118.9° | 119.9° |
| C4 | C3 | C2 | 115.3° | 109.4° |
| C4 | C3 | H6 | 108.0° | 109.4° |
| C4 | C3 | H5 | 108.0° | 109.5° |
| C3 | C2 | C1 | 109.1° | 109.4° |
| C3 | C2 | N1 | 112.2° | 109.5° |
| C2 | C3 | H6 | 108.0° | 109.5° |
| C2 | C3 | H5 | 108.0° | 109.5° |
| C3 | C2 | H1 | 108.3° | 109.5° |
| O1 | C1 | C2 | 108.2° | 109.5° |
| O1 | C1 | H4 | 109.8° | 109.5° |
| O1 | C1 | H3 | 109.8° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C1 | C2 | N1 | 109.6° | 109.4° |
| C2 | C1 | H4 | 109.8° | 109.5° |
| C2 | C1 | H3 | 109.8° | 109.5° |
| C1 | C2 | H1 | 108.1° | 109.4° |
| C2 | N1 | C10 | 125.1° | 120.0° |
| N1 | C2 | H1 | 109.5° | 109.5° |
| C2 | N1 | H12 | 105.4° | 120.0° |
| N1 | C10 | C13 | 121.3° | 120.8° |
| N1 | C10 | N2 | 119.8° | 120.8° |
| C10 | N1 | H12 | 105.5° | 120.0° |
| C13 | C10 | N2 | 118.9° | 118.3° |
| C10 | C13 | C14 | 139.3° | 135.1° |
| C10 | C13 | C12 | 114.4° | 118.7° |
| C10 | N2 | C11 | 119.4° | 121.0° |
| C13 | C14 | C15 | 108.4° | 106.8° |
| C14 | C13 | C12 | 106.3° | 106.2° |
| C13 | C14 | H14 | 125.8° | 126.6° |
| C14 | C15 | N4 | 109.0° | 109.8° |
| C15 | C14 | H14 | 125.8° | 126.6° |
| C14 | C15 | H15 | 125.5° | 125.1° |
| C13 | C12 | N4 | 110.1° | 107.1° |
| C13 | C12 | N3 | 129.8° | 118.6° |
| N2 | C11 | N3 | 127.3° | 122.7° |
| N2 | C11 | H13 | 116.3° | 118.6° |
| C15 | N4 | C12 | 106.2° | 110.0° |
| N4 | C15 | H15 | 125.5° | 125.1° |
| C15 | N4 | H16 | 126.9° | 125.0° |
| N4 | C12 | N3 | 120.1° | 134.3° |
| C12 | N4 | H16 | 126.9° | 124.9° |
| C12 | N3 | C11 | 110.1° | 120.7° |
| N3 | C11 | H13 | 116.4° | 118.7° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C6 | C8 | 179.5° | 180.0° |
| O2 | C7 | C6 | C5 | 179.8° | 180.0° |
| O2 | C7 | C8 | C9 | 179.6° | 179.9° |
| O2 | C7 | C6 | H8 | 0.2° | 0.3° |
| O2 | C7 | C8 | H10 | 0.4° | 0.0° |
| C7 | C6 | C5 | H8 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | H7 | 179.9° | 180.0° |
| C6 | C7 | C8 | H10 | 179.9° | 179.9° |
| C6 | C7 | O2 | H9 | 180.0° | 90.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.2° | 0.1° |
| C6 | C5 | C4 | C3 | 179.7° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.2° | 0.1° |
| C8 | C7 | C6 | H8 | 179.7° | 179.7° |
| C7 | C8 | C9 | H11 | 179.7° | 180.0° |
| C8 | C7 | O2 | H9 | 0.5° | 90.0° |
| C5 | C4 | C9 | C8 | 0.4° | 0.1° |
| C5 | C4 | C9 | C3 | 179.5° | 179.9° |
| C5 | C4 | C3 | C2 | 95.3° | 90.0° |
| C5 | C4 | C3 | H6 | 143.9° | 150.1° |
| C5 | C4 | C3 | H5 | 25.5° | 30.1° |
| C4 | C5 | C6 | H8 | 179.9° | 179.7° |
| C5 | C4 | C9 | H11 | 179.6° | 180.0° |
| C8 | C9 | C4 | H11 | 180.0° | 179.9° |
| C8 | C9 | C4 | C3 | 179.9° | 180.0° |
| C9 | C4 | C3 | C2 | 85.2° | 89.9° |
| C9 | C4 | C3 | H6 | 35.6° | 30.0° |
| C9 | C4 | C3 | H5 | 153.9° | 150.0° |
| C9 | C4 | C5 | H7 | 179.8° | 180.0° |
| C4 | C9 | C8 | H10 | 179.8° | 180.0° |
| C4 | C3 | C2 | H6 | 120.8° | 119.9° |
| C4 | C3 | C2 | H5 | 120.9° | 120.0° |
| C4 | C3 | C2 | C1 | 168.9° | 175.0° |
| C4 | C3 | C2 | N1 | 69.6° | 65.0° |
| C4 | C3 | H6 | H5 | 117.4° | 120.0° |
| C3 | C4 | C9 | H11 | 0.1° | 0.1° |
| C4 | C3 | C2 | H1 | 51.4° | 55.0° |
| C3 | C4 | C5 | H7 | 0.3° | 0.1° |
| C3 | C2 | C1 | O1 | 61.7° | 55.0° |
| C3 | C2 | C1 | N1 | 123.2° | 120.0° |
| C3 | C2 | C1 | H1 | 117.5° | 120.0° |
| C3 | C2 | N1 | H1 | 120.3° | 120.1° |
| C3 | C2 | N1 | C10 | 153.0° | 155.0° |
| C2 | C3 | H6 | H5 | 117.4° | 120.0° |
| C3 | C2 | C1 | H4 | 178.6° | 175.0° |
| C3 | C2 | C1 | H3 | 58.1° | 65.0° |
| C3 | C2 | N1 | H12 | 84.9° | 24.9° |
| O1 | C1 | C2 | H4 | 119.8° | 120.0° |
| O1 | C1 | C2 | H3 | 119.8° | 120.0° |
| O1 | C1 | C2 | N1 | 175.2° | 65.0° |
| O1 | C1 | H4 | H3 | 120.6° | 120.0° |
| O1 | C1 | C2 | H1 | 55.9° | 175.0° |
| C1 | C2 | N1 | H1 | 118.4° | 120.0° |
| C1 | C2 | N1 | C10 | 85.6° | 85.1° |
| C1 | C2 | C3 | H6 | 48.0° | 65.0° |
| C1 | C2 | C3 | H5 | 70.3° | 55.0° |
| C2 | C1 | H4 | H3 | 120.6° | 120.0° |
| C1 | C2 | N1 | H12 | 36.5° | 95.1° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C10 | H12 | 122.1° | 179.9° |
| C2 | N1 | C10 | C13 | 175.7° | 180.0° |
| C2 | N1 | C10 | N2 | 4.4° | 0.1° |
| N1 | C2 | C3 | H6 | 169.6° | 54.9° |
| N1 | C2 | C3 | H5 | 51.3° | 174.9° |
| N1 | C2 | C1 | H4 | 55.4° | 55.1° |
| N1 | C2 | C1 | H3 | 65.0° | 175.0° |
| N1 | C10 | C13 | N2 | 179.9° | 179.9° |
| N1 | C10 | C13 | C14 | 0.7° | 0.1° |
| N1 | C10 | C13 | C12 | 179.9° | 179.9° |
| N1 | C10 | N2 | C11 | 179.7° | 179.9° |
| C10 | N1 | C2 | H1 | 32.8° | 34.9° |
| C10 | C13 | C14 | C12 | 179.4° | 180.0° |
| C10 | C13 | C14 | C15 | 179.7° | 179.9° |
| C13 | C10 | N2 | C11 | 0.4° | 0.0° |
| C10 | C13 | C12 | N4 | 180.0° | 180.0° |
| C10 | C13 | C12 | N3 | 0.4° | 0.0° |
| C10 | C13 | C14 | H14 | 0.2° | 0.0° |
| C13 | C10 | N1 | H12 | 62.2° | 0.1° |
| N2 | C10 | C13 | C14 | 179.1° | 180.0° |
| N2 | C10 | C13 | C12 | 0.2° | 0.0° |
| C10 | N2 | C11 | N3 | 0.1° | 0.0° |
| C10 | N2 | C11 | H13 | 179.9° | 180.0° |
| N2 | C10 | N1 | H12 | 117.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | N4 | 0.9° | 0.1° |
| C14 | C13 | C12 | N4 | 0.5° | 0.0° |
| C14 | C13 | C12 | N3 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.0° |
| C14 | C15 | N4 | H15 | 180.0° | 179.9° |
| C14 | C15 | N4 | C12 | 0.6° | 0.1° |
| C14 | C15 | N4 | H16 | 179.3° | 180.0° |
| C13 | C12 | N4 | C15 | 0.1° | 0.1° |
| C13 | C12 | N4 | N3 | 179.6° | 179.9° |
| C13 | C12 | N3 | C11 | 0.7° | 0.0° |
| C12 | C13 | C14 | H14 | 179.1° | 179.9° |
| C13 | C12 | N4 | H16 | 179.9° | 180.0° |
| N2 | C11 | N3 | C12 | 0.4° | 0.0° |
| N2 | C11 | N3 | H13 | 180.0° | 180.0° |
| C15 | N4 | C12 | H16 | 180.0° | 179.9° |
| C15 | N4 | C12 | N3 | 179.5° | 180.0° |
| N4 | C15 | C14 | H14 | 179.1° | 180.0° |
| N4 | C12 | N3 | C11 | 179.8° | 179.9° |
| C12 | N4 | C15 | H15 | 179.3° | 180.0° |
| C12 | N3 | C11 | H13 | 179.6° | 180.0° |
| N3 | C12 | N4 | H16 | 0.5° | 0.0° |
| H6 | C3 | C2 | H1 | 69.4° | 175.0° |
| H5 | C3 | C2 | H1 | 172.3° | 65.0° |
| H8 | C6 | C5 | H7 | 0.1° | 0.3° |
| H11 | C9 | C8 | H10 | 0.3° | 0.1° |
| H14 | C14 | C15 | H15 | 1.0° | 0.1° |
| H4 | C1 | C2 | H1 | 63.9° | 65.0° |
| H4 | C1 | O1 | H2 | 60.2° | 59.9° |
| H3 | C1 | C2 | H1 | 175.7° | 55.0° |
| H3 | C1 | O1 | H2 | 60.2° | 60.0° |
| H15 | C15 | N4 | H16 | 0.7° | 0.0° |
| H1 | C2 | N1 | H12 | 154.9° | 145.0° |
