J59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C8 | sing | 1.89Å | 1.94Å | |
| N10 | C11 | sing | 1.31Å | 1.33Å | Aromatic |
| N10 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.47Å | 1.44Å | |
| N3 | C4 | doub | 1.29Å | 1.47Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| N6 | C4 | sing | 1.38Å | 1.45Å | |
| N6 | C7 | sing | 1.40Å | 1.45Å | |
| C2 | C1 | sing | 1.54Å | 1.50Å | |
| C4 | N5 | sing | 1.37Å | 1.47Å | |
| C9 | C14 | sing | 1.42Å | 1.36Å | Aromatic |
| C7 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | N5 | sing | 1.47Å | 1.44Å | |
| C12 | N13 | sing | 1.31Å | 1.33Å | Aromatic |
| C14 | N13 | doub | 1.34Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C8 | C9 | 120.0° | 120.2° |
| BR1 | C8 | C7 | 120.0° | 120.2° |
| C11 | N10 | C9 | 119.5° | 119.7° |
| N10 | C11 | C12 | 120.0° | 120.7° |
| N10 | C11 | H4 | 120.0° | 119.6° |
| N10 | C9 | C8 | 119.5° | 121.0° |
| N10 | C9 | C14 | 120.5° | 119.6° |
| C9 | C8 | C7 | 120.0° | 119.6° |
| C8 | C9 | C14 | 120.0° | 119.4° |
| C8 | C7 | N6 | 120.0° | 119.7° |
| C8 | C7 | C16 | 120.1° | 120.7° |
| C2 | N3 | C4 | 108.1° | 110.2° |
| N3 | C2 | C1 | 107.8° | 104.0° |
| N3 | C2 | H3 | 109.9° | 110.6° |
| N3 | C2 | H10 | 109.9° | 110.7° |
| N3 | C4 | N6 | 125.9° | 122.9° |
| N3 | C4 | N5 | 108.2° | 114.2° |
| C11 | C12 | N13 | 120.5° | 120.7° |
| C12 | C11 | H4 | 120.0° | 119.6° |
| C11 | C12 | H5 | 119.7° | 119.7° |
| C4 | N6 | C7 | 120.0° | 120.0° |
| N6 | C4 | N5 | 126.0° | 122.9° |
| C4 | N6 | H9 | 120.0° | 120.0° |
| N6 | C7 | C16 | 119.9° | 119.7° |
| C7 | N6 | H9 | 120.0° | 120.0° |
| C2 | C1 | N5 | 107.8° | 103.3° |
| C2 | C1 | H2 | 109.9° | 110.7° |
| C1 | C2 | H3 | 109.9° | 110.5° |
| C2 | C1 | H8 | 109.9° | 110.8° |
| C1 | C2 | H10 | 109.9° | 110.5° |
| C4 | N5 | C1 | 108.1° | 108.4° |
| C4 | N5 | H7 | 126.0° | 125.8° |
| C9 | C14 | N13 | 119.9° | 119.5° |
| C9 | C14 | C15 | 120.0° | 119.5° |
| C7 | C16 | C15 | 120.0° | 120.9° |
| C7 | C16 | H6 | 120.0° | 119.5° |
| N5 | C1 | H2 | 109.9° | 110.6° |
| N5 | C1 | H8 | 109.9° | 110.7° |
| C1 | N5 | H7 | 125.9° | 125.9° |
| C12 | N13 | C14 | 119.5° | 119.7° |
| N13 | C12 | H5 | 119.7° | 119.6° |
| N13 | C14 | C15 | 120.1° | 120.9° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H1 | 120.0° | 120.0° |
| C16 | C15 | H1 | 120.0° | 120.0° |
| C15 | C16 | H6 | 120.0° | 119.6° |
| H2 | C1 | H8 | 109.5° | 110.6° |
| H3 | C2 | H10 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C8 | C9 | N10 | 0.1° | 0.3° |
| BR1 | C8 | C9 | C7 | 180.0° | 179.7° |
| BR1 | C8 | C7 | N6 | 0.0° | 0.1° |
| BR1 | C8 | C9 | C14 | 180.0° | 180.0° |
| BR1 | C8 | C7 | C16 | 180.0° | 180.0° |
| C11 | N10 | C9 | C8 | 180.0° | 179.8° |
| N10 | C11 | C12 | H4 | 180.0° | 179.8° |
| C11 | N10 | C9 | C14 | 0.1° | 0.5° |
| N10 | C11 | C12 | N13 | 0.1° | 0.2° |
| N10 | C11 | C12 | H5 | 180.0° | 180.0° |
| N10 | C9 | C8 | C14 | 179.9° | 179.7° |
| N10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C9 | N10 | C11 | C12 | 0.1° | 0.4° |
| N10 | C9 | C14 | N13 | 0.1° | 0.2° |
| N10 | C9 | C14 | C15 | 180.0° | 179.8° |
| C9 | N10 | C11 | H4 | 180.0° | 179.8° |
| C9 | C8 | C7 | N6 | 180.0° | 179.8° |
| C9 | C8 | C7 | C16 | 0.0° | 0.3° |
| C8 | C9 | C14 | N13 | 180.0° | 180.0° |
| C8 | C9 | C14 | C15 | 0.1° | 0.1° |
| C8 | C7 | N6 | C4 | 58.5° | 162.3° |
| C8 | C7 | N6 | C16 | 180.0° | 180.0° |
| C7 | C8 | C9 | C14 | 0.0° | 0.3° |
| C8 | C7 | C16 | C15 | 0.0° | 0.1° |
| C8 | C7 | C16 | H6 | 180.0° | 180.0° |
| C8 | C7 | N6 | H9 | 121.5° | 17.7° |
| C2 | N3 | C4 | N6 | 180.0° | 180.0° |
| N3 | C2 | C1 | H3 | 119.7° | 118.6° |
| N3 | C2 | C1 | H10 | 119.8° | 118.8° |
| C2 | N3 | C4 | N5 | 0.0° | 0.0° |
| N3 | C2 | C1 | N5 | 0.0° | 0.0° |
| N3 | C2 | C1 | H2 | 119.7° | 118.4° |
| N3 | C2 | H3 | H10 | 120.7° | 122.9° |
| N3 | C2 | C1 | H8 | 119.8° | 118.5° |
| N3 | C4 | N6 | N5 | 179.9° | 180.0° |
| N3 | C4 | N6 | C7 | 180.0° | 6.1° |
| C4 | N3 | C2 | C1 | 0.0° | 0.0° |
| N3 | C4 | N5 | C1 | 0.1° | 0.1° |
| C4 | N3 | C2 | H3 | 119.8° | 118.6° |
| N3 | C4 | N6 | H9 | 0.0° | 173.9° |
| C4 | N3 | C2 | H10 | 119.8° | 118.7° |
| N3 | C4 | N5 | H7 | 179.9° | 180.0° |
| C11 | C12 | N13 | H5 | 180.0° | 179.8° |
| C11 | C12 | N13 | C14 | 0.1° | 0.0° |
| C4 | N6 | C7 | H9 | 180.0° | 180.0° |
| C4 | N6 | C7 | C16 | 121.5° | 17.7° |
| N6 | C4 | N5 | C1 | 180.0° | 180.0° |
| N6 | C4 | N5 | H7 | 0.0° | 0.0° |
| C7 | N6 | C4 | N5 | 0.1° | 173.8° |
| N6 | C7 | C16 | C15 | 180.0° | 180.0° |
| N6 | C7 | C16 | H6 | 0.0° | 0.1° |
| C2 | C1 | N5 | C4 | 0.1° | 0.1° |
| C2 | C1 | N5 | H2 | 119.7° | 118.4° |
| C2 | C1 | N5 | H8 | 119.8° | 118.6° |
| C2 | C1 | H2 | H8 | 120.7° | 123.2° |
| C1 | C2 | H3 | H10 | 120.8° | 122.6° |
| C2 | C1 | N5 | H7 | 179.9° | 180.0° |
| C4 | N5 | C1 | H7 | 180.0° | 180.0° |
| C4 | N5 | C1 | H2 | 119.7° | 118.5° |
| N5 | C4 | N6 | H9 | 179.9° | 6.2° |
| C4 | N5 | C1 | H8 | 119.8° | 118.6° |
| C9 | C14 | N13 | C12 | 0.1° | 0.0° |
| C9 | C14 | N13 | C15 | 179.9° | 180.0° |
| C9 | C14 | C15 | C16 | 0.1° | 0.2° |
| C9 | C14 | C15 | H1 | 179.9° | 180.0° |
| C7 | C16 | C15 | C14 | 0.0° | 0.2° |
| C7 | C16 | C15 | H6 | 180.0° | 179.9° |
| C7 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C7 | N6 | H9 | 58.5° | 162.3° |
| N5 | C1 | H2 | H8 | 120.8° | 123.0° |
| N5 | C1 | C2 | H3 | 119.8° | 118.7° |
| N5 | C1 | C2 | H10 | 119.7° | 118.7° |
| C12 | N13 | C14 | C15 | 180.0° | 180.0° |
| N13 | C12 | C11 | H4 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 180.0° | 179.8° |
| N13 | C14 | C15 | H1 | 0.0° | 0.1° |
| C14 | N13 | C12 | H5 | 180.0° | 179.8° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | H6 | 180.0° | 179.8° |
| H1 | C15 | C16 | H6 | 0.0° | 0.1° |
| H2 | C1 | C2 | H3 | 0.0° | 122.9° |
| H2 | C1 | C2 | H10 | 120.5° | 0.3° |
| H2 | C1 | N5 | H7 | 60.3° | 61.6° |
| H3 | C2 | C1 | H8 | 120.4° | 0.1° |
| H4 | C11 | C12 | H5 | 0.0° | 0.2° |
| H8 | C1 | C2 | H10 | 0.1° | 122.7° |
| H8 | C1 | N5 | H7 | 60.2° | 61.4° |
