A56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.42Å | 1.44Å | Aromatic |
| C3 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.87Å | |
| C9 | C12 | sing | 1.48Å | 1.49Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | N17 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.37Å | Aromatic |
| N13 | C14 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | N15 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N19 | sing | 1.38Å | 1.35Å | |
| N15 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | N18 | sing | 1.38Å | 1.34Å | |
| C16 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.4° | 121.0° |
| C6 | C1 | H1 | 119.8° | 119.5° |
| C1 | C6 | C5 | 120.9° | 120.9° |
| C1 | C6 | H6 | 119.5° | 119.5° |
| C2 | C1 | H1 | 119.8° | 119.5° |
| C1 | C2 | C3 | 119.3° | 119.7° |
| C1 | C2 | H2 | 120.3° | 120.1° |
| C3 | C2 | H2 | 120.4° | 120.2° |
| C2 | C3 | C4 | 120.3° | 119.3° |
| C2 | C3 | C7 | 121.1° | 121.0° |
| C4 | C3 | C7 | 118.6° | 119.7° |
| C3 | C4 | C10 | 120.0° | 119.5° |
| C3 | C4 | C5 | 119.7° | 119.4° |
| C3 | C7 | C8 | 120.1° | 119.9° |
| C3 | C7 | H7 | 120.0° | 120.0° |
| C10 | C4 | C5 | 120.3° | 121.1° |
| C4 | C10 | C9 | 120.6° | 119.5° |
| C4 | C10 | H10 | 119.7° | 120.3° |
| C4 | C5 | C6 | 119.4° | 119.7° |
| C4 | C5 | H5 | 120.3° | 120.2° |
| C6 | C5 | H5 | 120.3° | 120.2° |
| C5 | C6 | H6 | 119.5° | 119.6° |
| C8 | C7 | H7 | 119.9° | 120.1° |
| C7 | C8 | C9 | 121.7° | 120.9° |
| C7 | C8 | BR1 | 116.2° | 119.5° |
| C9 | C8 | BR1 | 122.1° | 119.6° |
| C8 | C9 | C12 | 123.6° | 119.8° |
| C8 | C9 | C10 | 119.0° | 120.5° |
| C12 | C9 | C10 | 117.4° | 119.7° |
| C9 | C12 | N17 | 119.5° | 120.0° |
| C9 | C12 | N13 | 123.3° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.3° |
| N17 | C12 | N13 | 117.2° | 120.0° |
| C12 | N17 | C16 | 118.8° | 120.0° |
| C12 | N13 | C14 | 119.1° | 120.0° |
| N13 | C14 | N15 | 126.2° | 120.0° |
| N13 | C14 | N19 | 115.5° | 120.0° |
| N15 | C14 | N19 | 118.3° | 120.0° |
| C14 | N15 | C16 | 112.2° | 120.0° |
| C14 | N19 | H191 | 109.5° | 120.0° |
| C14 | N19 | H192 | 109.4° | 120.0° |
| N15 | C16 | N18 | 117.7° | 120.0° |
| N15 | C16 | N17 | 126.6° | 120.0° |
| N18 | C16 | N17 | 115.7° | 120.0° |
| C16 | N18 | H181 | 109.5° | 119.9° |
| C16 | N18 | H182 | 109.4° | 120.0° |
| H181 | N18 | H182 | 109.4° | 120.1° |
| H191 | N19 | H192 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | C7 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C6 | C5 | 180.0° | 179.8° |
| H1 | C1 | C6 | H6 | 0.0° | 0.3° |
| C2 | C3 | C4 | C7 | 179.9° | 179.9° |
| C2 | C3 | C4 | C10 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C7 | C8 | 180.0° | 180.0° |
| C2 | C3 | C7 | H7 | 0.0° | 0.1° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C7 | 0.0° | 0.1° |
| C3 | C4 | C10 | C5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C7 | C8 | 0.1° | 0.0° |
| C4 | C3 | C7 | H7 | 179.9° | 180.0° |
| C3 | C4 | C10 | C9 | 0.1° | 0.0° |
| C3 | C4 | C10 | H10 | 179.9° | 180.0° |
| C7 | C3 | C4 | C10 | 0.2° | 0.0° |
| C7 | C3 | C4 | C5 | 179.9° | 179.9° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C9 | 0.1° | 0.0° |
| C3 | C7 | C8 | BR1 | 179.9° | 180.0° |
| C10 | C4 | C5 | C6 | 179.9° | 180.0° |
| C10 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | C10 | C9 | C8 | 0.0° | 0.0° |
| C4 | C10 | C9 | C12 | 179.5° | 180.0° |
| C4 | C10 | C9 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C10 | C9 | 179.9° | 180.0° |
| C5 | C4 | C10 | H10 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C7 | C8 | C9 | BR1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 179.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | BR1 | 0.1° | 0.0° |
| C8 | C9 | C12 | C10 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C12 | N17 | 129.1° | 0.0° |
| C8 | C9 | C12 | N13 | 50.1° | 179.7° |
| BR1 | C8 | C9 | C12 | 0.6° | 0.0° |
| BR1 | C8 | C9 | C10 | 179.9° | 180.0° |
| C12 | C9 | C10 | H10 | 0.5° | 0.0° |
| C9 | C12 | N17 | N13 | 179.2° | 179.8° |
| C9 | C12 | N13 | C14 | 179.5° | 180.0° |
| C9 | C12 | N17 | C16 | 179.5° | 179.7° |
| C10 | C9 | C12 | N17 | 50.4° | 180.0° |
| C10 | C9 | C12 | N13 | 130.4° | 0.2° |
| N17 | C12 | N13 | C14 | 0.2° | 0.2° |
| C12 | N17 | C16 | N15 | 0.2° | 0.5° |
| C12 | N17 | C16 | N18 | 179.9° | 179.7° |
| C12 | N13 | C14 | N15 | 0.2° | 0.0° |
| C12 | N13 | C14 | N19 | 179.8° | 180.0° |
| N13 | C12 | N17 | C16 | 0.2° | 0.5° |
| N13 | C14 | N15 | N19 | 180.0° | 179.9° |
| N13 | C14 | N15 | C16 | 0.1° | 0.0° |
| N13 | C14 | N19 | H191 | 7.9° | 0.0° |
| N13 | C14 | N19 | H192 | 112.1° | 180.0° |
| C14 | N15 | C16 | N18 | 180.0° | 180.0° |
| C14 | N15 | C16 | N17 | 0.1° | 0.2° |
| N15 | C14 | N19 | H191 | 172.1° | 180.0° |
| N15 | C14 | N19 | H192 | 67.9° | 0.1° |
| N19 | C14 | N15 | C16 | 179.9° | 180.0° |
| C14 | N19 | H191 | H192 | 120.0° | 180.0° |
| N15 | C16 | N18 | N17 | 179.9° | 179.7° |
| N15 | C16 | N18 | H181 | 60.0° | 0.0° |
| N15 | C16 | N18 | H182 | 179.9° | 180.0° |
| C16 | N18 | H181 | H182 | 120.0° | 180.0° |
| N17 | C16 | N18 | H181 | 120.1° | 179.7° |
| N17 | C16 | N18 | H182 | 0.1° | 0.3° |
