A1B4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | doub | 1.30Å | 1.33Å | Aromatic |
| N | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| N1 | C4 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N2 | C7 | sing | 1.35Å | 1.32Å | |
| O | C7 | doub | 1.21Å | 1.24Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.50Å | 1.51Å | |
| C10 | N1 | sing | 1.33Å | 1.36Å | |
| O1 | C10 | doub | 1.21Å | 1.22Å | |
| C3 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | F | sing | 1.35Å | 1.36Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 125.0° | 124.9° |
| C | C1 | N3 | 122.7° | 124.9° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | N | C2 | 105.1° | 109.6° |
| N | C1 | N3 | 112.3° | 110.2° |
| N | C2 | C3 | 129.1° | 133.5° |
| N | C2 | C14 | 110.2° | 107.0° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | C11 | 115.2° | 119.7° |
| C3 | C2 | C14 | 120.7° | 119.5° |
| C3 | C4 | N1 | 117.7° | 109.5° |
| C4 | C3 | C11 | 124.0° | 120.2° |
| C3 | C4 | H6 | 107.4° | 109.5° |
| C3 | C4 | H5 | 107.4° | 109.5° |
| C4 | N1 | C5 | 112.4° | 118.0° |
| C4 | N1 | C10 | 120.0° | 117.9° |
| N1 | C4 | H6 | 107.4° | 109.5° |
| N1 | C4 | H5 | 107.4° | 109.5° |
| N1 | C5 | C6 | 111.3° | 110.5° |
| C5 | N1 | C10 | 127.3° | 124.1° |
| N1 | C5 | H8 | 109.0° | 109.3° |
| N1 | C5 | H7 | 109.0° | 109.3° |
| C5 | C6 | C7 | 112.4° | 109.6° |
| C5 | C6 | C8 | 107.4° | 108.7° |
| C6 | C5 | H8 | 109.0° | 109.3° |
| C6 | C5 | H7 | 109.0° | 109.3° |
| C5 | C6 | H | 108.4° | 109.6° |
| C6 | C7 | N2 | 115.9° | 120.0° |
| C6 | C7 | O | 121.1° | 120.0° |
| C7 | C6 | C8 | 111.6° | 109.6° |
| C7 | C6 | H | 108.6° | 109.7° |
| N2 | C7 | O | 122.9° | 120.0° |
| C7 | N2 | H10 | 120.0° | 120.0° |
| C7 | N2 | H9 | 120.0° | 120.0° |
| C6 | C8 | C9 | 110.4° | 108.4° |
| C8 | C6 | H | 108.3° | 109.6° |
| C6 | C8 | H12 | 109.3° | 109.7° |
| C6 | C8 | H11 | 109.2° | 109.7° |
| C8 | C9 | C10 | 114.7° | 109.8° |
| C9 | C8 | H12 | 109.2° | 109.7° |
| C9 | C8 | H11 | 109.2° | 109.7° |
| C8 | C9 | H14 | 108.2° | 109.4° |
| C8 | C9 | H13 | 108.1° | 109.4° |
| C9 | C10 | N1 | 117.6° | 123.5° |
| C9 | C10 | O1 | 119.9° | 118.3° |
| C10 | C9 | H14 | 108.1° | 109.6° |
| C10 | C9 | H13 | 108.1° | 109.3° |
| N1 | C10 | O1 | 122.5° | 118.2° |
| C3 | C11 | F | 118.1° | 119.7° |
| C3 | C11 | C12 | 124.5° | 120.5° |
| F | C11 | C12 | 117.2° | 119.7° |
| C11 | C12 | C13 | 119.6° | 120.4° |
| C11 | C12 | H15 | 120.2° | 119.8° |
| C12 | C13 | C14 | 117.6° | 119.9° |
| C12 | C13 | H16 | 121.2° | 120.1° |
| C13 | C12 | H15 | 120.2° | 119.8° |
| C13 | C14 | C2 | 122.4° | 120.0° |
| C13 | C14 | N3 | 132.4° | 134.1° |
| C14 | C13 | H16 | 121.2° | 120.0° |
| C2 | C14 | N3 | 105.2° | 106.0° |
| C14 | N3 | C1 | 107.3° | 107.3° |
| C14 | N3 | H1 | 126.4° | 126.3° |
| C1 | N3 | H1 | 126.4° | 126.4° |
| H6 | C4 | H5 | 109.4° | 109.4° |
| H8 | C5 | H7 | 109.5° | 109.2° |
| H12 | C8 | H11 | 109.5° | 109.7° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
| H14 | C9 | H13 | 109.5° | 109.3° |
| H10 | N2 | H9 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | N3 | 180.0° | 179.7° |
| C | C1 | N | C2 | 179.7° | 180.0° |
| C | C1 | N3 | C14 | 179.5° | 179.9° |
| C | C1 | N3 | H1 | 0.4° | 0.2° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H4 | H2 | 120.0° | 119.9° |
| C1 | N | C2 | C3 | 179.0° | 179.7° |
| C1 | N | C2 | C14 | 0.1° | 0.1° |
| N | C1 | N3 | C14 | 0.5° | 0.4° |
| N | C1 | N3 | H1 | 179.6° | 179.9° |
| N | C1 | C | H3 | 0.0° | 89.9° |
| N | C1 | C | H4 | 120.0° | 150.1° |
| N | C1 | C | H2 | 120.0° | 30.1° |
| N | C2 | C3 | C14 | 178.8° | 179.8° |
| N | C2 | C3 | C4 | 1.8° | 0.2° |
| N | C2 | C3 | C11 | 178.7° | 180.0° |
| N | C2 | C14 | C13 | 179.1° | 179.9° |
| N | C2 | C14 | N3 | 0.2° | 0.1° |
| C2 | N | C1 | N3 | 0.3° | 0.3° |
| C2 | C3 | C4 | C11 | 176.6° | 179.9° |
| C2 | C3 | C4 | N1 | 162.2° | 90.0° |
| C2 | C3 | C11 | F | 173.7° | 180.0° |
| C2 | C3 | C11 | C12 | 1.4° | 0.1° |
| C3 | C2 | C14 | C13 | 0.1° | 0.1° |
| C3 | C2 | C14 | N3 | 178.8° | 180.0° |
| C2 | C3 | C4 | H6 | 76.6° | 30.1° |
| C2 | C3 | C4 | H5 | 41.0° | 150.0° |
| C3 | C4 | N1 | H6 | 121.2° | 120.0° |
| C3 | C4 | N1 | H5 | 121.2° | 120.0° |
| C3 | C4 | N1 | C5 | 112.2° | 90.0° |
| C3 | C4 | N1 | C10 | 73.6° | 90.3° |
| C4 | C3 | C11 | F | 3.1° | 0.1° |
| C4 | C3 | C11 | C12 | 178.2° | 180.0° |
| C4 | C3 | C2 | C14 | 177.0° | 180.0° |
| C3 | C4 | H6 | H5 | 116.2° | 119.9° |
| C4 | N1 | C5 | C10 | 173.7° | 179.8° |
| C4 | N1 | C5 | C6 | 166.0° | 160.9° |
| C4 | N1 | C10 | C9 | 173.9° | 177.5° |
| C4 | N1 | C10 | O1 | 3.1° | 2.2° |
| N1 | C4 | C3 | C11 | 21.2° | 89.9° |
| N1 | C4 | H6 | H5 | 116.3° | 120.0° |
| C4 | N1 | C5 | H8 | 45.7° | 40.6° |
| C4 | N1 | C5 | H7 | 73.7° | 78.8° |
| N1 | C5 | C6 | H8 | 120.3° | 120.3° |
| N1 | C5 | C6 | H7 | 120.3° | 120.3° |
| N1 | C5 | C6 | C7 | 173.1° | 170.5° |
| N1 | C5 | C6 | C8 | 49.9° | 50.8° |
| C5 | N1 | C10 | C9 | 0.6° | 2.7° |
| C5 | N1 | C10 | O1 | 176.4° | 177.5° |
| C5 | N1 | C4 | H6 | 9.0° | 150.0° |
| C5 | N1 | C4 | H5 | 126.6° | 30.0° |
| N1 | C5 | H8 | H7 | 119.2° | 119.5° |
| N1 | C5 | C6 | H | 66.9° | 69.0° |
| C5 | C6 | C7 | C8 | 120.7° | 119.2° |
| C5 | C6 | C7 | H | 119.9° | 120.4° |
| C5 | C6 | C7 | N2 | 132.9° | 180.0° |
| C5 | C6 | C7 | O | 49.6° | 0.0° |
| C5 | C6 | C8 | H | 116.9° | 119.8° |
| C5 | C6 | C8 | C9 | 63.4° | 67.6° |
| C6 | C5 | N1 | C10 | 20.3° | 19.3° |
| C6 | C5 | H8 | H7 | 119.2° | 119.5° |
| C5 | C6 | C8 | H12 | 176.4° | 172.7° |
| C5 | C6 | C8 | H11 | 56.7° | 52.2° |
| C6 | C7 | N2 | O | 177.5° | 180.0° |
| C7 | C6 | C8 | H | 119.5° | 120.5° |
| C7 | C6 | C8 | C9 | 173.0° | 172.7° |
| C7 | C6 | C5 | H8 | 66.7° | 69.2° |
| C7 | C6 | C5 | H7 | 52.8° | 50.2° |
| C7 | C6 | C8 | H12 | 52.8° | 53.0° |
| C7 | C6 | C8 | H11 | 66.9° | 67.6° |
| C6 | C7 | N2 | H10 | 177.5° | 0.0° |
| C6 | C7 | N2 | H9 | 2.5° | 180.0° |
| N2 | C7 | C6 | C8 | 106.4° | 60.8° |
| N2 | C7 | C6 | H | 12.9° | 59.6° |
| C7 | N2 | H10 | H9 | 180.0° | 180.0° |
| O | C7 | C6 | C8 | 71.1° | 119.2° |
| O | C7 | C6 | H | 169.5° | 120.4° |
| O | C7 | N2 | H10 | 0.0° | 180.0° |
| O | C7 | N2 | H9 | 180.0° | 0.0° |
| C6 | C8 | C9 | H12 | 120.2° | 119.7° |
| C6 | C8 | C9 | H11 | 120.1° | 119.7° |
| C6 | C8 | C9 | C10 | 45.2° | 49.1° |
| C8 | C6 | C5 | H8 | 170.2° | 171.1° |
| C8 | C6 | C5 | H7 | 70.3° | 69.5° |
| C6 | C8 | H12 | H11 | 119.6° | 120.5° |
| C6 | C8 | C9 | H14 | 75.6° | 71.2° |
| C6 | C8 | C9 | H13 | 166.0° | 169.1° |
| C8 | C9 | C10 | H14 | 120.8° | 120.2° |
| C8 | C9 | C10 | H13 | 120.7° | 120.1° |
| C8 | C9 | C10 | N1 | 13.2° | 18.0° |
| C8 | C9 | C10 | O1 | 163.9° | 162.2° |
| C9 | C8 | C6 | H | 53.4° | 52.2° |
| C9 | C8 | H12 | H11 | 119.6° | 120.5° |
| C8 | C9 | H14 | H13 | 117.6° | 119.8° |
| C9 | C10 | N1 | O1 | 177.0° | 179.8° |
| C10 | C9 | C8 | H12 | 165.4° | 168.8° |
| C10 | C9 | C8 | H11 | 74.9° | 70.6° |
| C10 | C9 | H14 | H13 | 117.6° | 119.7° |
| C10 | N1 | C4 | H6 | 165.2° | 29.8° |
| C10 | N1 | C4 | H5 | 47.6° | 149.7° |
| C10 | N1 | C5 | H8 | 140.6° | 139.6° |
| C10 | N1 | C5 | H7 | 100.0° | 101.0° |
| N1 | C10 | C9 | H14 | 107.6° | 102.2° |
| N1 | C10 | C9 | H13 | 134.0° | 138.1° |
| O1 | C10 | C9 | H14 | 75.4° | 77.6° |
| O1 | C10 | C9 | H13 | 43.1° | 42.2° |
| C3 | C11 | F | C12 | 175.5° | 179.9° |
| C3 | C11 | C12 | C13 | 2.4° | 0.0° |
| C11 | C3 | C2 | C14 | 0.1° | 0.1° |
| C11 | C3 | C4 | H6 | 100.0° | 150.0° |
| C11 | C3 | C4 | H5 | 142.4° | 30.1° |
| C3 | C11 | C12 | H15 | 177.6° | 179.9° |
| F | C11 | C12 | C13 | 172.7° | 179.9° |
| F | C11 | C12 | H15 | 7.3° | 0.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.0° | 0.0° |
| C11 | C12 | C13 | H16 | 178.0° | 179.9° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C12 | C13 | C14 | C2 | 0.8° | 0.0° |
| C12 | C13 | C14 | N3 | 179.4° | 180.0° |
| C13 | C14 | C2 | N3 | 178.9° | 180.0° |
| C13 | C14 | N3 | C1 | 179.1° | 179.8° |
| C13 | C14 | N3 | H1 | 0.9° | 0.1° |
| C14 | C13 | C12 | H15 | 178.0° | 180.0° |
| C2 | C14 | N3 | C1 | 0.4° | 0.3° |
| C2 | C14 | N3 | H1 | 179.6° | 180.0° |
| C2 | C14 | C13 | H16 | 179.1° | 179.9° |
| C14 | N3 | C1 | H1 | 180.0° | 179.7° |
| N3 | C14 | C13 | H16 | 0.6° | 0.0° |
| N3 | C1 | C | H3 | 180.0° | 90.4° |
| N3 | C1 | C | H4 | 60.0° | 29.6° |
| N3 | C1 | C | H2 | 60.0° | 149.5° |
| H8 | C5 | C6 | H | 53.4° | 51.3° |
| H7 | C5 | C6 | H | 172.8° | 170.7° |
| H | C6 | C8 | H12 | 66.7° | 67.5° |
| H | C6 | C8 | H11 | 173.6° | 172.0° |
| H12 | C8 | C9 | H14 | 44.6° | 48.5° |
| H12 | C8 | C9 | H13 | 73.9° | 71.2° |
| H11 | C8 | C9 | H14 | 164.3° | 169.1° |
| H11 | C8 | C9 | H13 | 45.8° | 49.3° |
| H16 | C13 | C12 | H15 | 2.0° | 0.1° |
| H3 | C | H4 | H2 | 120.0° | 120.1° |
