ECR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C9 | sing | 1.39Å | 1.45Å | |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | N10 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | N17 | sing | 1.34Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| N17 | C18 | doub | 1.30Å | 1.37Å | Aromatic |
| C15 | N14 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | N14 | sing | 1.36Å | 1.41Å | Aromatic |
| N14 | C7 | sing | 1.40Å | 1.45Å | |
| C7 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| N10 | C5 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| O11 | C4 | sing | 1.36Å | 1.41Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | F13 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C9 | C8 | 119.7° | 119.2° |
| N12 | C9 | N10 | 121.2° | 119.2° |
| C9 | N12 | H7 | 109.5° | 120.1° |
| C9 | N12 | H8 | 109.5° | 120.0° |
| C9 | C8 | C7 | 120.2° | 119.8° |
| C8 | C9 | N10 | 119.1° | 121.6° |
| C9 | C8 | H6 | 119.9° | 120.1° |
| C8 | C7 | N14 | 112.9° | 120.9° |
| C8 | C7 | C6 | 120.3° | 118.2° |
| C7 | C8 | H6 | 119.9° | 120.1° |
| C9 | N10 | C5 | 122.4° | 121.4° |
| N17 | C16 | C15 | 107.9° | 108.2° |
| C16 | N17 | C18 | 108.2° | 109.4° |
| N17 | C16 | H2 | 126.0° | 125.9° |
| C16 | C15 | N14 | 108.2° | 106.8° |
| C16 | C15 | H1 | 125.9° | 126.5° |
| C15 | C16 | H2 | 126.1° | 125.9° |
| N17 | C18 | N14 | 107.7° | 108.5° |
| N17 | C18 | H3 | 126.2° | 125.8° |
| C15 | N14 | C18 | 107.9° | 107.1° |
| C15 | N14 | C7 | 124.3° | 126.5° |
| N14 | C15 | H1 | 125.9° | 126.6° |
| C18 | N14 | C7 | 127.5° | 126.5° |
| N14 | C18 | H3 | 126.1° | 125.7° |
| N14 | C7 | C6 | 126.8° | 120.9° |
| C7 | C6 | C5 | 116.0° | 119.0° |
| C7 | C6 | C1 | 126.7° | 121.2° |
| N10 | C5 | C6 | 122.0° | 120.0° |
| N10 | C5 | C4 | 115.9° | 120.9° |
| C5 | C6 | C1 | 117.3° | 119.8° |
| C6 | C5 | C4 | 122.1° | 119.1° |
| C6 | C1 | F13 | 121.5° | 120.2° |
| C6 | C1 | C2 | 120.5° | 119.8° |
| C5 | C4 | O11 | 119.9° | 120.2° |
| C5 | C4 | C3 | 119.5° | 119.6° |
| O11 | C4 | C3 | 120.7° | 120.2° |
| C4 | O11 | H9 | 109.5° | 114.0° |
| C4 | C3 | C2 | 119.0° | 120.8° |
| C4 | C3 | H5 | 120.5° | 119.6° |
| F13 | C1 | C2 | 118.0° | 120.1° |
| C1 | C2 | C3 | 121.5° | 120.9° |
| C1 | C2 | H4 | 119.2° | 119.5° |
| C3 | C2 | H4 | 119.2° | 119.6° |
| C2 | C3 | H5 | 120.4° | 119.7° |
| H7 | N12 | H8 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C9 | C8 | N10 | 180.0° | 179.7° |
| N12 | C9 | C8 | C7 | 179.2° | 180.0° |
| N12 | C9 | N10 | C5 | 179.5° | 179.7° |
| N12 | C9 | C8 | H6 | 0.8° | 0.3° |
| C9 | N12 | H7 | H8 | 120.0° | 179.9° |
| C9 | C8 | C7 | H6 | 180.0° | 179.8° |
| C9 | C8 | C7 | N14 | 178.6° | 180.0° |
| C9 | C8 | C7 | C6 | 1.3° | 0.0° |
| C8 | C9 | N10 | C5 | 0.5° | 0.6° |
| C8 | C9 | N12 | H7 | 180.0° | 0.1° |
| C8 | C9 | N12 | H8 | 60.0° | 179.9° |
| C7 | C8 | C9 | N10 | 0.8° | 0.3° |
| C8 | C7 | N14 | C15 | 118.2° | 50.1° |
| C8 | C7 | N14 | C18 | 55.5° | 130.0° |
| C8 | C7 | N14 | C6 | 177.1° | 180.0° |
| C8 | C7 | C6 | C5 | 1.4° | 0.0° |
| C8 | C7 | C6 | C1 | 179.9° | 179.4° |
| C9 | N10 | C5 | C6 | 0.7° | 0.6° |
| C9 | N10 | C5 | C4 | 180.0° | 179.7° |
| N10 | C9 | C8 | H6 | 179.2° | 180.0° |
| N10 | C9 | N12 | H7 | 0.0° | 179.6° |
| N10 | C9 | N12 | H8 | 120.0° | 0.2° |
| N17 | C16 | C15 | H2 | 180.0° | 179.9° |
| N17 | C16 | C15 | N14 | 1.5° | 0.1° |
| C16 | N17 | C18 | N14 | 1.1° | 0.5° |
| N17 | C16 | C15 | H1 | 178.5° | 179.7° |
| C16 | N17 | C18 | H3 | 178.9° | 180.0° |
| C15 | C16 | N17 | C18 | 0.2° | 0.2° |
| C16 | C15 | N14 | H1 | 180.0° | 179.7° |
| C16 | C15 | N14 | C18 | 2.2° | 0.3° |
| C16 | C15 | N14 | C7 | 176.9° | 179.7° |
| N17 | C18 | N14 | C15 | 2.1° | 0.5° |
| N17 | C18 | N14 | H3 | 180.0° | 179.5° |
| N17 | C18 | N14 | C7 | 176.5° | 179.5° |
| C18 | N17 | C16 | H2 | 179.8° | 179.7° |
| C15 | N14 | C18 | C7 | 174.5° | 180.0° |
| C15 | N14 | C7 | C6 | 58.9° | 130.0° |
| N14 | C15 | C16 | H2 | 178.5° | 180.0° |
| C15 | N14 | C18 | H3 | 177.9° | 180.0° |
| C18 | N14 | C7 | C6 | 127.4° | 50.0° |
| C18 | N14 | C15 | H1 | 177.8° | 180.0° |
| N14 | C7 | C6 | C5 | 178.3° | 179.9° |
| N14 | C7 | C6 | C1 | 3.2° | 0.6° |
| C7 | N14 | C15 | H1 | 3.1° | 0.0° |
| C7 | N14 | C18 | H3 | 3.5° | 0.0° |
| N14 | C7 | C8 | H6 | 1.4° | 0.3° |
| C7 | C6 | C5 | N10 | 1.1° | 0.2° |
| C7 | C6 | C5 | C1 | 178.6° | 179.5° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C7 | C6 | C1 | F13 | 1.1° | 0.3° |
| C7 | C6 | C1 | C2 | 179.8° | 180.0° |
| C6 | C7 | C8 | H6 | 178.7° | 179.7° |
| N10 | C5 | C6 | C4 | 179.3° | 179.8° |
| N10 | C5 | C6 | C1 | 179.7° | 179.7° |
| N10 | C5 | C4 | O11 | 0.2° | 0.0° |
| N10 | C5 | C4 | C3 | 179.2° | 180.0° |
| C6 | C5 | C4 | O11 | 179.2° | 179.8° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C5 | C6 | C1 | F13 | 179.5° | 179.8° |
| C5 | C6 | C1 | C2 | 1.3° | 0.5° |
| C1 | C6 | C5 | C4 | 1.0° | 0.5° |
| C6 | C1 | F13 | C2 | 179.2° | 179.7° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | H4 | 179.4° | 179.8° |
| C5 | C4 | O11 | C3 | 179.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.9° | 0.1° |
| C5 | C4 | C3 | H5 | 179.1° | 180.0° |
| C5 | C4 | O11 | H9 | 180.0° | 90.0° |
| O11 | C4 | C3 | C2 | 179.9° | 180.0° |
| O11 | C4 | C3 | H5 | 0.1° | 0.1° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | H4 | 179.5° | 179.9° |
| C3 | C4 | O11 | H9 | 1.0° | 89.9° |
| F13 | C1 | C2 | C3 | 179.8° | 180.0° |
| F13 | C1 | C2 | H4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| H1 | C15 | C16 | H2 | 1.5° | 0.4° |
| H4 | C2 | C3 | H5 | 0.5° | 0.0° |
