A1BGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.42Å | |
| N2 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.47Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C10 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C14 | sing | 1.47Å | 1.46Å | |
| N3 | C15 | sing | 1.35Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.8° | 120.4° |
| C1 | C2 | C6 | 122.2° | 120.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C3 | N1 | 123.1° | 120.8° |
| C3 | C2 | C6 | 118.0° | 119.1° |
| C2 | C3 | H4 | 118.4° | 119.6° |
| C3 | N1 | C4 | 117.4° | 121.9° |
| N1 | C3 | H4 | 118.5° | 119.5° |
| N1 | C4 | C5 | 123.9° | 120.8° |
| N1 | C4 | H5 | 118.1° | 119.6° |
| C4 | C5 | C6 | 118.6° | 119.1° |
| C5 | C4 | H5 | 118.0° | 119.6° |
| C4 | C5 | H6 | 120.7° | 120.4° |
| C5 | C6 | N2 | 120.2° | 120.9° |
| C5 | C6 | C2 | 118.9° | 118.3° |
| C6 | C5 | H6 | 120.7° | 120.5° |
| C6 | N2 | C7 | 126.8° | 120.0° |
| N2 | C6 | C2 | 120.9° | 120.9° |
| C6 | N2 | H7 | 116.6° | 120.1° |
| N2 | C7 | O1 | 122.9° | 120.0° |
| N2 | C7 | C8 | 115.6° | 120.0° |
| C7 | N2 | H7 | 116.6° | 119.9° |
| O1 | C7 | C8 | 121.5° | 120.0° |
| C7 | C8 | C9 | 127.4° | 126.9° |
| C7 | C8 | C15 | 125.4° | 127.0° |
| C8 | C9 | C10 | 108.7° | 106.4° |
| C9 | C8 | C15 | 107.2° | 106.1° |
| C8 | C9 | H8 | 125.7° | 126.8° |
| C9 | C10 | C11 | 131.7° | 125.6° |
| C9 | C10 | N3 | 108.6° | 108.8° |
| C10 | C9 | H8 | 125.6° | 126.8° |
| C10 | C11 | C12 | 120.2° | 117.5° |
| C11 | C10 | N3 | 119.7° | 125.6° |
| C10 | C11 | C13 | 119.0° | 117.5° |
| C10 | C11 | H9 | 115.9° | 115.5° |
| C11 | C12 | C13 | 60.4° | 59.9° |
| C12 | C11 | C13 | 59.2° | 60.0° |
| C12 | C11 | H9 | 115.3° | 117.5° |
| C11 | C12 | H11 | 120.0° | 117.5° |
| C11 | C12 | H10 | 120.0° | 117.5° |
| C12 | C13 | C11 | 60.4° | 60.0° |
| C12 | C13 | H13 | 119.9° | 117.5° |
| C12 | C13 | H12 | 119.9° | 117.5° |
| C13 | C12 | H11 | 119.9° | 117.5° |
| C13 | C12 | H10 | 119.9° | 117.5° |
| C10 | N3 | C14 | 125.9° | 124.8° |
| C10 | N3 | C15 | 107.9° | 110.3° |
| C14 | N3 | C15 | 126.2° | 124.8° |
| N3 | C14 | H16 | 109.5° | 109.5° |
| N3 | C14 | H14 | 109.5° | 109.4° |
| N3 | C14 | H15 | 109.5° | 109.5° |
| N3 | C15 | C16 | 121.2° | 125.8° |
| N3 | C15 | C8 | 107.6° | 108.4° |
| C16 | C15 | C8 | 131.2° | 125.8° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C11 | C13 | H13 | 119.9° | 117.5° |
| C11 | C13 | H12 | 119.9° | 117.5° |
| C13 | C11 | H9 | 115.3° | 117.6° |
| H13 | C13 | H12 | 109.5° | 115.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H11 | C12 | H10 | 109.4° | 115.6° |
| H16 | C14 | H14 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.4° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H19 | C16 | H17 | 109.5° | 109.4° |
| H19 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C6 | 179.9° | 180.0° |
| C1 | C2 | C3 | N1 | 180.0° | 179.9° |
| C1 | C2 | C6 | C5 | 180.0° | 180.0° |
| C1 | C2 | C6 | N2 | 0.2° | 0.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 0.3° | 0.1° |
| C3 | C2 | C6 | C5 | 0.1° | 0.0° |
| C3 | C2 | C6 | N2 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 89.9° | 90.0° |
| C3 | C2 | C1 | H3 | 150.0° | 150.0° |
| C3 | C2 | C1 | H2 | 30.1° | 30.0° |
| C3 | N1 | C4 | C5 | 0.5° | 0.1° |
| N1 | C3 | C2 | C6 | 0.1° | 0.0° |
| C3 | N1 | C4 | H5 | 179.5° | 180.0° |
| N1 | C4 | C5 | H5 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 0.5° | 0.0° |
| N1 | C4 | C5 | H6 | 179.5° | 180.0° |
| C4 | N1 | C3 | H4 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 179.9° | 180.0° |
| C4 | C5 | C6 | C2 | 0.3° | 0.0° |
| C5 | C6 | N2 | C2 | 179.8° | 180.0° |
| C5 | C6 | N2 | C7 | 116.6° | 24.6° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| C5 | C6 | N2 | H7 | 63.3° | 155.4° |
| C6 | N2 | C7 | H7 | 180.0° | 180.0° |
| C6 | N2 | C7 | O1 | 7.3° | 5.6° |
| C6 | N2 | C7 | C8 | 174.2° | 174.4° |
| N2 | C6 | C5 | H6 | 0.1° | 0.0° |
| N2 | C7 | O1 | C8 | 178.4° | 180.0° |
| N2 | C7 | C8 | C9 | 17.6° | 0.0° |
| C7 | N2 | C6 | C2 | 63.6° | 155.5° |
| N2 | C7 | C8 | C15 | 163.4° | 180.0° |
| O1 | C7 | C8 | C9 | 160.9° | 180.0° |
| O1 | C7 | C8 | C15 | 18.1° | 0.0° |
| O1 | C7 | N2 | H7 | 172.7° | 174.4° |
| C7 | C8 | C9 | C15 | 179.1° | 180.0° |
| C7 | C8 | C9 | C10 | 179.2° | 180.0° |
| C7 | C8 | C15 | N3 | 179.3° | 179.9° |
| C7 | C8 | C15 | C16 | 1.0° | 0.1° |
| C8 | C7 | N2 | H7 | 5.8° | 5.5° |
| C7 | C8 | C9 | H8 | 0.8° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.4° | 179.9° |
| C8 | C9 | C10 | N3 | 0.0° | 0.2° |
| C9 | C8 | C15 | N3 | 0.2° | 0.1° |
| C9 | C8 | C15 | C16 | 179.9° | 179.9° |
| C9 | C10 | C11 | N3 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 9.6° | 35.0° |
| C9 | C10 | N3 | C14 | 179.9° | 180.0° |
| C9 | C10 | N3 | C15 | 0.1° | 0.2° |
| C10 | C9 | C8 | C15 | 0.1° | 0.0° |
| C9 | C10 | C11 | C13 | 59.7° | 33.7° |
| C9 | C10 | C11 | H9 | 155.9° | 179.4° |
| C10 | C11 | C12 | C13 | 107.8° | 107.5° |
| C10 | C11 | C12 | H9 | 146.6° | 144.9° |
| C11 | C10 | N3 | C14 | 0.3° | 0.1° |
| C11 | C10 | N3 | C15 | 179.6° | 179.8° |
| C10 | C11 | C13 | H9 | 144.6° | 145.0° |
| C10 | C11 | C13 | H13 | 0.2° | 145.0° |
| C10 | C11 | C13 | H12 | 140.6° | 0.0° |
| C11 | C10 | C9 | H8 | 0.6° | 0.1° |
| C10 | C11 | C12 | H11 | 1.7° | 145.0° |
| C10 | C11 | C12 | H10 | 142.6° | 0.0° |
| C11 | C12 | C13 | H11 | 109.6° | 107.5° |
| C11 | C12 | C13 | H10 | 109.6° | 107.4° |
| C12 | C11 | C10 | N3 | 171.0° | 145.0° |
| C12 | C11 | C13 | H9 | 105.5° | 107.5° |
| C12 | C11 | C13 | H13 | 109.6° | 107.5° |
| C12 | C11 | C13 | H12 | 109.6° | 107.5° |
| C11 | C12 | H11 | H10 | 144.5° | 145.7° |
| C12 | C13 | H13 | H12 | 144.5° | 145.6° |
| C13 | C12 | H11 | H10 | 144.5° | 145.8° |
| C10 | N3 | C14 | C15 | 179.9° | 179.7° |
| C10 | N3 | C15 | C16 | 179.9° | 179.8° |
| C10 | N3 | C15 | C8 | 0.1° | 0.2° |
| N3 | C10 | C11 | C13 | 119.8° | 146.4° |
| N3 | C10 | C9 | H8 | 179.9° | 179.9° |
| N3 | C10 | C11 | H9 | 24.6° | 0.6° |
| C10 | N3 | C14 | H16 | 180.0° | 89.7° |
| C10 | N3 | C14 | H14 | 60.0° | 30.3° |
| C10 | N3 | C14 | H15 | 60.0° | 150.3° |
| C14 | N3 | C15 | C16 | 0.1° | 0.0° |
| C14 | N3 | C15 | C8 | 179.8° | 179.9° |
| N3 | C14 | H16 | H14 | 120.0° | 120.0° |
| N3 | C14 | H16 | H15 | 120.0° | 120.0° |
| N3 | C14 | H14 | H15 | 120.0° | 120.0° |
| N3 | C15 | C16 | C8 | 179.7° | 180.0° |
| C15 | N3 | C14 | H16 | 0.1° | 89.9° |
| C15 | N3 | C14 | H14 | 119.9° | 150.0° |
| C15 | N3 | C14 | H15 | 120.1° | 30.0° |
| N3 | C15 | C16 | H19 | 90.1° | 90.0° |
| N3 | C15 | C16 | H17 | 149.8° | 150.0° |
| N3 | C15 | C16 | H18 | 29.9° | 30.0° |
| C15 | C16 | H19 | H17 | 120.0° | 120.0° |
| C15 | C16 | H19 | H18 | 120.0° | 120.1° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C2 | C6 | C5 | H6 | 179.7° | 180.0° |
| C6 | C2 | C1 | H1 | 89.9° | 90.0° |
| C6 | C2 | C1 | H3 | 30.1° | 30.0° |
| C6 | C2 | C1 | H2 | 150.1° | 150.0° |
| C6 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C6 | N2 | H7 | 116.4° | 24.6° |
| C15 | C8 | C9 | H8 | 179.9° | 180.0° |
| C8 | C15 | C16 | H19 | 90.2° | 90.0° |
| C8 | C15 | C16 | H17 | 29.8° | 29.9° |
| C8 | C15 | C16 | H18 | 149.8° | 149.9° |
| C11 | C13 | H13 | H12 | 144.5° | 145.7° |
| H5 | C4 | C5 | H6 | 0.5° | 0.0° |
| H13 | C13 | C11 | H9 | 144.9° | 0.0° |
| H13 | C13 | C12 | H11 | 0.0° | 0.1° |
| H13 | C13 | C12 | H10 | 140.8° | 145.0° |
| H12 | C13 | C11 | H9 | 4.0° | 145.0° |
| H12 | C13 | C12 | H11 | 140.8° | 145.0° |
| H12 | C13 | C12 | H10 | 0.0° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H9 | C11 | C12 | H11 | 144.8° | 0.0° |
| H9 | C11 | C12 | H10 | 4.0° | 145.0° |
| H16 | C14 | H14 | H15 | 120.0° | 120.0° |
| H19 | C16 | H17 | H18 | 120.0° | 120.0° |
