5E5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | N3 | sing | 1.34Å | 1.31Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.48Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.42Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.34Å | 1.33Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 119.3° | 119.3° |
| C13 | C12 | C11 | 117.9° | 118.2° |
| C13 | C12 | H7 | 121.0° | 120.9° |
| C12 | C13 | H8 | 120.4° | 120.3° |
| C13 | C14 | N15 | 121.3° | 121.1° |
| C14 | C13 | H8 | 120.4° | 120.4° |
| C13 | C14 | H9 | 119.3° | 119.5° |
| C1 | C2 | C6 | 127.4° | 126.1° |
| C1 | C2 | N3 | 123.9° | 126.1° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C12 | C11 | C8 | 121.5° | 120.5° |
| C12 | C11 | C16 | 119.4° | 119.0° |
| C11 | C12 | H7 | 121.1° | 120.9° |
| C14 | N15 | C16 | 121.6° | 121.8° |
| N15 | C14 | H9 | 119.3° | 119.4° |
| C6 | C7 | C8 | 118.3° | 118.4° |
| C7 | C6 | C2 | 136.2° | 135.7° |
| C7 | C6 | C5 | 117.7° | 117.8° |
| C6 | C7 | H1 | 120.8° | 120.8° |
| C7 | C8 | C11 | 122.7° | 118.9° |
| C7 | C8 | N9 | 121.3° | 122.2° |
| C8 | C7 | H1 | 120.8° | 120.8° |
| C6 | C2 | N3 | 108.8° | 107.8° |
| C2 | C6 | C5 | 106.1° | 106.5° |
| C2 | N3 | N4 | 110.0° | 110.0° |
| C2 | N3 | H3 | 125.0° | 125.0° |
| C8 | C11 | C16 | 119.1° | 120.5° |
| C11 | C8 | N9 | 116.0° | 118.9° |
| C11 | C16 | N15 | 120.5° | 120.6° |
| C11 | C16 | H10 | 119.7° | 119.7° |
| C6 | C5 | N4 | 107.3° | 106.7° |
| C6 | C5 | C10 | 119.4° | 118.0° |
| N15 | C16 | H10 | 119.8° | 119.7° |
| C8 | N9 | C10 | 122.3° | 123.5° |
| N3 | N4 | C5 | 107.8° | 109.0° |
| N4 | N3 | H3 | 125.0° | 125.0° |
| N4 | C5 | C10 | 133.3° | 135.3° |
| C5 | C10 | N9 | 121.0° | 120.2° |
| C5 | C10 | H2 | 119.5° | 120.0° |
| N9 | C10 | H2 | 119.5° | 119.9° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 0.8° | 0.0° |
| C13 | C12 | C11 | C8 | 179.2° | 180.0° |
| C13 | C12 | C11 | C16 | 0.5° | 0.3° |
| C12 | C13 | C14 | H9 | 179.3° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | N15 | H9 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.8° | 0.3° |
| C14 | C13 | C12 | H7 | 179.9° | 180.0° |
| C1 | C2 | C6 | C7 | 0.3° | 0.1° |
| C1 | C2 | C6 | N3 | 178.6° | 180.0° |
| C1 | C2 | C6 | C5 | 178.6° | 180.0° |
| C1 | C2 | N3 | N4 | 179.0° | 180.0° |
| C1 | C2 | N3 | H3 | 1.0° | 0.0° |
| C2 | C1 | H4 | H5 | 120.0° | 119.9° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C12 | C11 | C8 | C7 | 14.8° | 174.7° |
| C12 | C11 | C8 | C16 | 178.7° | 179.7° |
| C12 | C11 | C16 | N15 | 0.5° | 0.5° |
| C12 | C11 | C8 | N9 | 164.6° | 5.2° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C12 | C11 | C16 | H10 | 179.5° | 179.7° |
| C14 | N15 | C16 | C11 | 0.2° | 0.6° |
| N15 | C14 | C13 | H8 | 179.2° | 180.0° |
| C14 | N15 | C16 | H10 | 179.8° | 179.7° |
| C6 | C7 | C8 | H1 | 180.0° | 179.8° |
| C7 | C6 | C2 | C5 | 179.0° | 179.9° |
| C7 | C6 | C2 | N3 | 178.9° | 180.0° |
| C6 | C7 | C8 | C11 | 179.5° | 180.0° |
| C6 | C7 | C8 | N9 | 0.2° | 0.0° |
| C7 | C6 | C5 | N4 | 179.5° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.0° |
| C8 | C7 | C6 | C2 | 179.1° | 180.0° |
| C7 | C8 | C11 | N9 | 179.4° | 180.0° |
| C7 | C8 | C11 | C16 | 166.5° | 5.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C8 | N9 | C10 | 0.4° | 0.0° |
| C6 | C2 | N3 | N4 | 0.4° | 0.0° |
| C2 | C6 | C5 | N4 | 0.3° | 0.0° |
| C2 | C6 | C5 | C10 | 179.6° | 180.0° |
| C2 | C6 | C7 | H1 | 0.9° | 0.2° |
| C6 | C2 | N3 | H3 | 179.6° | 180.0° |
| C6 | C2 | C1 | H4 | 90.9° | 90.1° |
| C6 | C2 | C1 | H5 | 149.1° | 150.0° |
| C6 | C2 | C1 | H6 | 29.2° | 30.0° |
| N3 | C2 | C6 | C5 | 0.0° | 0.0° |
| C2 | N3 | N4 | H3 | 180.0° | 180.0° |
| C2 | N3 | N4 | C5 | 0.6° | 0.0° |
| N3 | C2 | C1 | H4 | 90.7° | 90.0° |
| N3 | C2 | C1 | H5 | 29.2° | 29.9° |
| N3 | C2 | C1 | H6 | 149.2° | 150.0° |
| C8 | C11 | C16 | N15 | 179.2° | 179.7° |
| C11 | C8 | N9 | C10 | 179.8° | 180.0° |
| C11 | C8 | C7 | H1 | 0.5° | 0.2° |
| C8 | C11 | C12 | H7 | 0.9° | 0.1° |
| C8 | C11 | C16 | H10 | 0.8° | 0.0° |
| C11 | C16 | N15 | H10 | 180.0° | 179.7° |
| C16 | C11 | C8 | N9 | 14.1° | 175.0° |
| C16 | C11 | C12 | H7 | 179.6° | 179.8° |
| C6 | C5 | N4 | N3 | 0.6° | 0.0° |
| C6 | C5 | N4 | C10 | 180.0° | 180.0° |
| C6 | C5 | C10 | N9 | 0.7° | 0.0° |
| C5 | C6 | C7 | H1 | 179.8° | 179.7° |
| C6 | C5 | C10 | H2 | 179.3° | 180.0° |
| C16 | N15 | C14 | H9 | 179.2° | 179.7° |
| C8 | N9 | C10 | C5 | 0.6° | 0.0° |
| N9 | C8 | C7 | H1 | 179.8° | 179.7° |
| C8 | N9 | C10 | H2 | 179.4° | 180.0° |
| N3 | N4 | C5 | C10 | 179.4° | 180.0° |
| N4 | C5 | C10 | N9 | 179.3° | 180.0° |
| N4 | C5 | C10 | H2 | 0.7° | 0.1° |
| C5 | N4 | N3 | H3 | 179.4° | 180.0° |
| C5 | C10 | N9 | H2 | 180.0° | 179.9° |
| H4 | C1 | H5 | H6 | 120.0° | 120.1° |
| H7 | C12 | C13 | H8 | 0.2° | 0.1° |
| H8 | C13 | C14 | H9 | 0.8° | 0.0° |
