A1JG8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | C16 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| CL13 | C12 | sing | 1.74Å | 1.74Å | |
| N17 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.46Å | 1.43Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.48Å | |
| C18 | C19 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | N9 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | N6 | sing | 1.35Å | 1.35Å | Aromatic |
| N9 | N10 | doub | 1.29Å | 1.32Å | Aromatic |
| O4 | C3 | doub | 1.21Å | 1.20Å | |
| N6 | N10 | sing | 1.29Å | 1.35Å | Aromatic |
| N6 | C5 | sing | 1.47Å | 1.46Å | |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | O2 | sing | 1.34Å | 1.33Å | |
| C1 | O2 | sing | 1.45Å | 1.45Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N15 | C16 | 115.3° | 122.0° |
| N15 | C14 | C12 | 123.8° | 121.7° |
| N15 | C14 | H14 | 118.1° | 119.1° |
| N15 | C16 | N17 | 125.3° | 133.1° |
| N15 | C16 | C20 | 125.8° | 119.9° |
| C14 | C12 | CL13 | 117.8° | 120.4° |
| C14 | C12 | C11 | 121.2° | 119.2° |
| C12 | C14 | H14 | 118.1° | 119.2° |
| N17 | C16 | C20 | 108.3° | 107.0° |
| C16 | N17 | C18 | 108.3° | 110.0° |
| C16 | N17 | H17 | 125.9° | 125.0° |
| C16 | C20 | C11 | 118.1° | 119.4° |
| C16 | C20 | C19 | 106.4° | 106.3° |
| CL13 | C12 | C11 | 120.3° | 120.4° |
| N17 | C18 | C19 | 110.3° | 109.8° |
| N17 | C18 | H18 | 124.8° | 125.1° |
| C18 | N17 | H17 | 125.9° | 125.0° |
| C12 | C11 | C20 | 115.3° | 117.8° |
| C12 | C11 | C8 | 123.6° | 121.1° |
| C11 | C20 | C19 | 134.7° | 134.3° |
| C20 | C11 | C8 | 121.0° | 121.1° |
| C20 | C19 | C18 | 106.7° | 106.9° |
| C20 | C19 | H19 | 126.6° | 126.6° |
| C11 | C8 | C7 | 129.1° | 127.0° |
| C11 | C8 | N9 | 123.1° | 126.9° |
| C19 | C18 | H18 | 124.8° | 125.1° |
| C18 | C19 | H19 | 126.7° | 126.5° |
| C7 | C8 | N9 | 107.7° | 106.1° |
| C8 | C7 | N6 | 105.1° | 106.1° |
| C8 | C7 | H7 | 127.5° | 126.9° |
| C8 | N9 | N10 | 109.3° | 108.8° |
| C7 | N6 | N10 | 111.1° | 108.5° |
| C7 | N6 | C5 | 128.6° | 125.8° |
| N6 | C7 | H7 | 127.4° | 127.0° |
| N9 | N10 | N6 | 106.8° | 110.5° |
| O4 | C3 | C5 | 124.0° | 120.0° |
| O4 | C3 | O2 | 123.6° | 120.0° |
| N10 | N6 | C5 | 120.3° | 125.7° |
| N6 | C5 | C3 | 111.2° | 109.5° |
| N6 | C5 | H5B | 109.0° | 109.4° |
| N6 | C5 | H5A | 109.0° | 109.5° |
| C5 | C3 | O2 | 112.5° | 120.0° |
| C3 | C5 | H5B | 109.0° | 109.4° |
| C3 | C5 | H5A | 109.0° | 109.5° |
| C3 | O2 | C1 | 114.8° | 117.0° |
| O2 | C1 | H1C | 109.5° | 109.5° |
| O2 | C1 | H1B | 109.5° | 109.4° |
| O2 | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.4° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.4° |
| H5B | C5 | H5A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C12 | H14 | 180.0° | 179.8° |
| C14 | N15 | C16 | N17 | 167.7° | 179.6° |
| C14 | N15 | C16 | C20 | 2.1° | 0.6° |
| N15 | C14 | C12 | CL13 | 161.7° | 179.8° |
| N15 | C14 | C12 | C11 | 8.3° | 0.2° |
| C16 | N15 | C14 | C12 | 6.1° | 0.1° |
| N15 | C16 | N17 | C20 | 171.3° | 179.1° |
| N15 | C16 | N17 | C18 | 171.1° | 179.1° |
| N15 | C16 | C20 | C11 | 0.1° | 0.8° |
| N15 | C16 | C20 | C19 | 171.2° | 179.3° |
| C16 | N15 | C14 | H14 | 173.8° | 179.7° |
| N15 | C16 | N17 | H17 | 8.9° | 0.9° |
| C14 | C12 | CL13 | C11 | 170.1° | 180.0° |
| C14 | C12 | C11 | C20 | 5.6° | 0.0° |
| C14 | C12 | C11 | C8 | 172.1° | 179.6° |
| C16 | N17 | C18 | H17 | 180.0° | 179.9° |
| N17 | C16 | C20 | C11 | 171.2° | 180.0° |
| N17 | C16 | C20 | C19 | 0.1° | 0.0° |
| C16 | N17 | C18 | C19 | 0.2° | 0.0° |
| C16 | N17 | C18 | H18 | 179.7° | 180.0° |
| C20 | C16 | N17 | C18 | 0.2° | 0.0° |
| C16 | C20 | C11 | C12 | 1.8° | 0.5° |
| C16 | C20 | C11 | C19 | 168.0° | 179.9° |
| C16 | C20 | C11 | C8 | 176.1° | 179.9° |
| C16 | C20 | C19 | C18 | 0.1° | 0.0° |
| C16 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C16 | N17 | H17 | 179.8° | 180.0° |
| CL13 | C12 | C11 | C20 | 164.2° | 180.0° |
| CL13 | C12 | C11 | C8 | 18.1° | 0.4° |
| CL13 | C12 | C14 | H14 | 18.3° | 0.0° |
| N17 | C18 | C19 | C20 | 0.2° | 0.0° |
| N17 | C18 | C19 | H18 | 180.0° | 180.0° |
| N17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C12 | C11 | C20 | C8 | 177.8° | 179.6° |
| C12 | C11 | C20 | C19 | 169.8° | 179.6° |
| C12 | C11 | C8 | C7 | 150.3° | 133.6° |
| C12 | C11 | C8 | N9 | 34.6° | 46.5° |
| C11 | C12 | C14 | H14 | 171.7° | 180.0° |
| C11 | C20 | C19 | C18 | 168.9° | 179.9° |
| C20 | C11 | C8 | C7 | 32.0° | 46.8° |
| C20 | C11 | C8 | N9 | 143.0° | 133.1° |
| C11 | C20 | C19 | H19 | 11.1° | 0.0° |
| C19 | C20 | C11 | C8 | 8.1° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.8° | 180.0° |
| C11 | C8 | C7 | N9 | 175.7° | 179.9° |
| C11 | C8 | C7 | N6 | 175.4° | 180.0° |
| C11 | C8 | N9 | N10 | 175.8° | 179.8° |
| C11 | C8 | C7 | H7 | 4.6° | 0.4° |
| C19 | C18 | N17 | H17 | 179.8° | 180.0° |
| C8 | C7 | N6 | H7 | 180.0° | 179.7° |
| C7 | C8 | N9 | N10 | 0.2° | 0.2° |
| C8 | C7 | N6 | N10 | 0.2° | 0.2° |
| C8 | C7 | N6 | C5 | 178.2° | 179.7° |
| N9 | C8 | C7 | N6 | 0.3° | 0.0° |
| C8 | N9 | N10 | N6 | 0.0° | 0.3° |
| N9 | C8 | C7 | H7 | 179.7° | 179.7° |
| C7 | N6 | N10 | N9 | 0.1° | 0.4° |
| C7 | N6 | N10 | C5 | 178.6° | 180.0° |
| C7 | N6 | C5 | C3 | 97.2° | 124.9° |
| C7 | N6 | C5 | H5B | 23.1° | 5.0° |
| C7 | N6 | C5 | H5A | 142.5° | 115.0° |
| N9 | N10 | N6 | C5 | 178.4° | 179.6° |
| O4 | C3 | C5 | N6 | 3.2° | 0.1° |
| O4 | C3 | C5 | O2 | 179.1° | 179.9° |
| O4 | C3 | O2 | C1 | 1.5° | 0.0° |
| O4 | C3 | C5 | H5B | 123.5° | 120.0° |
| O4 | C3 | C5 | H5A | 117.1° | 119.9° |
| N10 | N6 | C5 | C3 | 84.5° | 55.1° |
| N10 | N6 | C5 | H5B | 155.2° | 175.0° |
| N10 | N6 | C5 | H5A | 35.8° | 65.0° |
| N10 | N6 | C7 | H7 | 179.7° | 179.9° |
| N6 | C5 | C3 | H5B | 120.3° | 119.9° |
| N6 | C5 | C3 | H5A | 120.3° | 120.0° |
| N6 | C5 | C3 | O2 | 175.9° | 180.0° |
| N6 | C5 | H5B | H5A | 119.2° | 120.0° |
| C5 | N6 | C7 | H7 | 1.8° | 0.1° |
| C5 | C3 | O2 | C1 | 179.4° | 179.9° |
| C3 | C5 | H5B | H5A | 119.2° | 120.0° |
| C3 | O2 | C1 | H1C | 180.0° | 180.0° |
| C3 | O2 | C1 | H1B | 60.0° | 60.0° |
| C3 | O2 | C1 | H1A | 60.0° | 60.0° |
| O2 | C3 | C5 | H5B | 55.6° | 60.1° |
| O2 | C3 | C5 | H5A | 63.9° | 60.0° |
| O2 | C1 | H1C | H1B | 120.0° | 119.9° |
| O2 | C1 | H1C | H1A | 120.0° | 120.1° |
| O2 | C1 | H1B | H1A | 120.0° | 119.9° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
| H18 | C18 | N17 | H17 | 0.3° | 0.0° |
| H1C | C1 | H1B | H1A | 119.9° | 120.0° |
