A1B9G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C15 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.75Å | |
| C15 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| N4 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.52Å | 1.51Å | |
| C5 | O2 | sing | 1.36Å | 1.37Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.46Å | 1.46Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N3 | N4 | 111.1° | 108.1° |
| N3 | C15 | C14 | 131.4° | 133.7° |
| N3 | C15 | C17 | 106.9° | 106.5° |
| C15 | N3 | H2 | 124.5° | 126.0° |
| N3 | N4 | C16 | 106.8° | 109.6° |
| N4 | N3 | H2 | 124.4° | 125.9° |
| C15 | C14 | C13 | 117.0° | 120.2° |
| C14 | C15 | C17 | 121.6° | 119.8° |
| C15 | C14 | H15 | 121.5° | 119.9° |
| C14 | C13 | CL1 | 118.0° | 119.6° |
| C14 | C13 | C12 | 122.9° | 120.8° |
| C13 | C14 | H15 | 121.5° | 119.9° |
| CL1 | C13 | C12 | 119.1° | 119.6° |
| C15 | C17 | C16 | 104.4° | 107.0° |
| C15 | C17 | C11 | 120.1° | 119.5° |
| C13 | C12 | C11 | 121.2° | 120.3° |
| C13 | C12 | H14 | 119.4° | 119.9° |
| N4 | C16 | C17 | 110.7° | 108.7° |
| N4 | C16 | H16 | 124.6° | 125.6° |
| C16 | C17 | C11 | 135.4° | 133.5° |
| C17 | C16 | H16 | 124.6° | 125.7° |
| C17 | C11 | C12 | 117.0° | 119.4° |
| C17 | C11 | C1 | 121.3° | 120.3° |
| C12 | C11 | C1 | 121.7° | 120.3° |
| C11 | C12 | H14 | 119.4° | 119.8° |
| C11 | C1 | O1 | 119.8° | 120.1° |
| C11 | C1 | N1 | 117.5° | 119.9° |
| O1 | C1 | N1 | 122.7° | 120.0° |
| C1 | N1 | C2 | 126.3° | 120.0° |
| C1 | N1 | H1 | 116.9° | 120.1° |
| N1 | C2 | C3 | 120.2° | 120.0° |
| N1 | C2 | C7 | 120.6° | 120.0° |
| C2 | N1 | H1 | 116.8° | 120.0° |
| C3 | C2 | C7 | 119.0° | 119.9° |
| C2 | C3 | C4 | 120.5° | 120.2° |
| C2 | C3 | H9 | 119.7° | 120.0° |
| C2 | C7 | C6 | 121.1° | 119.6° |
| C2 | C7 | H4 | 119.4° | 120.2° |
| C3 | C4 | C5 | 119.9° | 119.8° |
| C3 | C4 | H3 | 120.0° | 120.1° |
| C4 | C3 | H9 | 119.7° | 119.9° |
| C7 | C6 | C5 | 118.4° | 120.6° |
| C7 | C6 | C8 | 121.3° | 120.2° |
| C6 | C7 | H4 | 119.4° | 120.2° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | O2 | 123.2° | 120.0° |
| C5 | C4 | H3 | 120.1° | 120.1° |
| C5 | C6 | C8 | 120.2° | 119.3° |
| C6 | C5 | O2 | 115.7° | 120.0° |
| C6 | C8 | N2 | 114.2° | 108.8° |
| C6 | C8 | H5 | 108.3° | 109.6° |
| C6 | C8 | H6 | 108.3° | 109.6° |
| C5 | O2 | C10 | 118.9° | 115.4° |
| C8 | N2 | C9 | 113.5° | 112.6° |
| N2 | C8 | H5 | 108.2° | 109.5° |
| N2 | C8 | H6 | 108.3° | 109.6° |
| C8 | N2 | H10 | 108.5° | 111.0° |
| N2 | C9 | C10 | 112.8° | 113.6° |
| C9 | N2 | H10 | 108.4° | 111.0° |
| N2 | C9 | H12 | 108.7° | 108.7° |
| N2 | C9 | H13 | 108.7° | 108.7° |
| O2 | C10 | C9 | 108.8° | 110.7° |
| O2 | C10 | H7 | 109.6° | 109.2° |
| O2 | C10 | H8 | 109.6° | 109.2° |
| C9 | C10 | H7 | 109.7° | 109.3° |
| C9 | C10 | H8 | 109.6° | 109.2° |
| C10 | C9 | H12 | 108.7° | 108.6° |
| C10 | C9 | H13 | 108.6° | 108.7° |
| H5 | C8 | H6 | 109.5° | 109.7° |
| H7 | C10 | H8 | 109.5° | 109.2° |
| H12 | C9 | H13 | 109.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N3 | N4 | H2 | 180.0° | 179.7° |
| N3 | C15 | C14 | C17 | 177.2° | 180.0° |
| N3 | C15 | C14 | C13 | 178.8° | 179.9° |
| C15 | N3 | N4 | C16 | 0.0° | 0.0° |
| N3 | C15 | C17 | C16 | 0.2° | 0.0° |
| N3 | C15 | C17 | C11 | 179.4° | 179.9° |
| N3 | C15 | C14 | H15 | 1.2° | 0.0° |
| N4 | N3 | C15 | C14 | 177.4° | 180.0° |
| N4 | N3 | C15 | C17 | 0.1° | 0.0° |
| N3 | N4 | C16 | C17 | 0.2° | 0.0° |
| N3 | N4 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | CL1 | 178.5° | 179.9° |
| C15 | C14 | C13 | C12 | 2.3° | 0.0° |
| C14 | C15 | C17 | C16 | 177.6° | 180.0° |
| C14 | C15 | C17 | C11 | 1.6° | 0.1° |
| C14 | C15 | N3 | H2 | 2.6° | 0.3° |
| C14 | C13 | CL1 | C12 | 179.2° | 179.9° |
| C13 | C14 | C15 | C17 | 1.7° | 0.1° |
| C14 | C13 | C12 | C11 | 2.9° | 0.0° |
| C14 | C13 | C12 | H14 | 177.1° | 180.0° |
| CL1 | C13 | C12 | C11 | 177.9° | 180.0° |
| CL1 | C13 | C12 | H14 | 2.1° | 0.1° |
| CL1 | C13 | C14 | H15 | 1.5° | 0.0° |
| C15 | C17 | C16 | N4 | 0.2° | 0.0° |
| C15 | C17 | C16 | C11 | 179.0° | 179.9° |
| C15 | C17 | C11 | C12 | 2.0° | 0.0° |
| C15 | C17 | C11 | C1 | 179.8° | 180.0° |
| C17 | C15 | N3 | H2 | 179.9° | 179.7° |
| C17 | C15 | C14 | H15 | 178.3° | 180.0° |
| C15 | C17 | C16 | H16 | 179.8° | 180.0° |
| C13 | C12 | C11 | C17 | 2.6° | 0.0° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C1 | 179.6° | 180.0° |
| C12 | C13 | C14 | H15 | 177.7° | 180.0° |
| N4 | C16 | C17 | H16 | 180.0° | 180.0° |
| N4 | C16 | C17 | C11 | 179.2° | 179.9° |
| C16 | N4 | N3 | H2 | 180.0° | 179.7° |
| C16 | C17 | C11 | C12 | 176.9° | 180.0° |
| C16 | C17 | C11 | C1 | 0.9° | 0.0° |
| C17 | C11 | C12 | C1 | 177.8° | 180.0° |
| C17 | C11 | C1 | O1 | 27.7° | 0.0° |
| C17 | C11 | C1 | N1 | 149.5° | 180.0° |
| C17 | C11 | C12 | H14 | 177.3° | 180.0° |
| C11 | C17 | C16 | H16 | 0.8° | 0.1° |
| C12 | C11 | C1 | O1 | 154.6° | 180.0° |
| C12 | C11 | C1 | N1 | 28.2° | 0.0° |
| C11 | C1 | O1 | N1 | 177.1° | 180.0° |
| C11 | C1 | N1 | C2 | 176.1° | 175.3° |
| C11 | C1 | N1 | H1 | 3.9° | 4.5° |
| C1 | C11 | C12 | H14 | 0.4° | 0.0° |
| O1 | C1 | N1 | C2 | 6.8° | 4.7° |
| O1 | C1 | N1 | H1 | 173.2° | 175.5° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 26.5° | 145.0° |
| C1 | N1 | C2 | C7 | 148.1° | 35.6° |
| N1 | C2 | C3 | C7 | 174.7° | 179.4° |
| N1 | C2 | C3 | C4 | 179.1° | 179.6° |
| N1 | C2 | C7 | C6 | 177.7° | 179.6° |
| N1 | C2 | C7 | H4 | 2.4° | 0.5° |
| N1 | C2 | C3 | H9 | 0.9° | 0.3° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C3 | C2 | C7 | C6 | 3.0° | 0.2° |
| C2 | C3 | C4 | C5 | 6.0° | 0.9° |
| C3 | C2 | N1 | H1 | 153.5° | 34.8° |
| C2 | C3 | C4 | H3 | 173.9° | 179.3° |
| C3 | C2 | C7 | H4 | 177.1° | 179.9° |
| C7 | C2 | C3 | C4 | 4.4° | 1.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 3.1° | 0.7° |
| C2 | C7 | C6 | C8 | 177.7° | 178.4° |
| C7 | C2 | N1 | H1 | 31.9° | 144.6° |
| C7 | C2 | C3 | H9 | 175.6° | 179.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 6.2° | 0.0° |
| C3 | C4 | C5 | O2 | 178.4° | 178.9° |
| C7 | C6 | C5 | C4 | 4.6° | 0.8° |
| C7 | C6 | C5 | C8 | 179.3° | 179.2° |
| C7 | C6 | C5 | O2 | 177.5° | 178.1° |
| C7 | C6 | C8 | N2 | 118.4° | 112.6° |
| C7 | C6 | C8 | H5 | 121.0° | 127.6° |
| C7 | C6 | C8 | H6 | 2.3° | 7.2° |
| C4 | C5 | C6 | O2 | 172.8° | 178.8° |
| C4 | C5 | C6 | C8 | 176.1° | 178.4° |
| C4 | C5 | O2 | C10 | 113.7° | 110.1° |
| C5 | C4 | C3 | H9 | 174.0° | 179.2° |
| C5 | C6 | C8 | N2 | 60.9° | 68.2° |
| C6 | C5 | O2 | C10 | 73.7° | 68.7° |
| C6 | C5 | C4 | H3 | 173.8° | 179.8° |
| C5 | C6 | C7 | H4 | 177.0° | 179.2° |
| C5 | C6 | C8 | H5 | 59.8° | 51.5° |
| C5 | C6 | C8 | H6 | 178.4° | 172.0° |
| C8 | C6 | C5 | O2 | 3.3° | 2.8° |
| C6 | C8 | N2 | H5 | 120.7° | 119.8° |
| C6 | C8 | N2 | H6 | 120.7° | 119.8° |
| C6 | C8 | N2 | C9 | 81.6° | 84.4° |
| C8 | C6 | C7 | H4 | 2.3° | 1.7° |
| C6 | C8 | H5 | H6 | 117.9° | 120.4° |
| C6 | C8 | N2 | H10 | 157.8° | 150.4° |
| C5 | O2 | C10 | C9 | 89.8° | 85.4° |
| O2 | C5 | C4 | H3 | 1.6° | 1.4° |
| C5 | O2 | C10 | H7 | 30.2° | 154.2° |
| C5 | O2 | C10 | H8 | 150.3° | 34.8° |
| C8 | N2 | C9 | H10 | 120.6° | 125.1° |
| C8 | N2 | C9 | C10 | 68.1° | 68.9° |
| N2 | C8 | H5 | H6 | 117.8° | 120.3° |
| C8 | N2 | C9 | H12 | 52.4° | 170.1° |
| C8 | N2 | C9 | H13 | 171.4° | 52.2° |
| N2 | C9 | C10 | O2 | 64.9° | 65.1° |
| N2 | C9 | C10 | H12 | 120.5° | 121.1° |
| N2 | C9 | C10 | H13 | 120.5° | 121.1° |
| C9 | N2 | C8 | H5 | 39.1° | 35.4° |
| C9 | N2 | C8 | H6 | 157.7° | 155.8° |
| N2 | C9 | C10 | H7 | 55.0° | 174.6° |
| N2 | C9 | C10 | H8 | 175.2° | 55.1° |
| N2 | C9 | H12 | H13 | 118.5° | 118.0° |
| O2 | C10 | C9 | H7 | 119.9° | 120.4° |
| O2 | C10 | C9 | H8 | 119.9° | 120.2° |
| O2 | C10 | H7 | H8 | 120.3° | 119.3° |
| O2 | C10 | C9 | H12 | 55.6° | 173.9° |
| O2 | C10 | C9 | H13 | 174.6° | 56.0° |
| C9 | C10 | H7 | H8 | 120.3° | 119.4° |
| C10 | C9 | N2 | H10 | 171.3° | 166.0° |
| C10 | C9 | H12 | H13 | 118.5° | 117.9° |
| H3 | C4 | C3 | H9 | 6.0° | 0.6° |
| H5 | C8 | N2 | H10 | 81.5° | 89.8° |
| H6 | C8 | N2 | H10 | 37.1° | 30.7° |
| H7 | C10 | C9 | H12 | 175.5° | 53.5° |
| H7 | C10 | C9 | H13 | 65.5° | 64.3° |
| H8 | C10 | C9 | H12 | 64.3° | 65.9° |
| H8 | C10 | C9 | H13 | 54.7° | 176.3° |
| H10 | N2 | C9 | H12 | 68.2° | 45.0° |
| H10 | N2 | C9 | H13 | 50.8° | 72.9° |
