XML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | F | sing | 1.35Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O | sing | 1.36Å | 1.36Å | |
| N2 | C1 | sing | 1.39Å | 1.39Å | |
| N1 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.36Å | Aromatic |
| C14 | N4 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| N4 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.0° | 120.1° |
| C9 | C10 | C11 | 121.3° | 120.1° |
| C9 | C10 | H5 | 119.3° | 120.0° |
| C10 | C9 | H10 | 120.5° | 120.0° |
| C9 | C8 | C7 | 118.6° | 120.0° |
| C9 | C8 | C13 | 120.2° | 120.0° |
| C8 | C9 | H10 | 120.5° | 119.9° |
| C10 | C11 | F | 123.1° | 120.0° |
| C10 | C11 | C12 | 118.8° | 120.0° |
| C11 | C10 | H5 | 119.4° | 120.0° |
| C8 | C7 | N2 | 111.4° | 109.4° |
| C7 | C8 | C13 | 121.3° | 120.0° |
| C8 | C7 | H3 | 109.0° | 109.5° |
| C8 | C7 | H4 | 109.0° | 109.5° |
| C7 | N2 | C1 | 115.9° | 120.0° |
| N2 | C7 | H3 | 109.0° | 109.4° |
| N2 | C7 | H4 | 109.0° | 109.5° |
| C7 | N2 | H9 | 107.8° | 120.0° |
| C8 | C13 | C12 | 120.7° | 119.9° |
| C8 | C13 | O | 123.0° | 120.1° |
| F | C11 | C12 | 118.2° | 120.0° |
| C11 | C12 | C13 | 120.1° | 119.9° |
| C11 | C12 | H11 | 120.0° | 120.1° |
| C12 | C13 | O | 116.3° | 120.0° |
| C13 | C12 | H11 | 120.0° | 120.0° |
| C13 | O | H12 | 109.5° | 114.0° |
| N2 | C1 | N1 | 118.3° | 119.8° |
| N2 | C1 | C5 | 121.6° | 119.8° |
| C1 | N2 | H9 | 107.8° | 120.0° |
| C1 | N1 | C2 | 121.0° | 121.8° |
| N1 | C1 | C5 | 120.0° | 120.4° |
| N1 | C2 | C3 | 122.2° | 121.1° |
| N1 | C2 | H7 | 118.9° | 119.4° |
| C1 | C5 | C6 | 120.2° | 120.6° |
| C1 | C5 | C4 | 119.8° | 118.8° |
| C14 | N3 | C6 | 107.9° | 109.2° |
| N3 | C14 | N4 | 109.7° | 109.0° |
| N3 | C14 | H13 | 125.2° | 125.5° |
| N3 | C6 | C5 | 127.1° | 126.2° |
| N3 | C6 | C15 | 108.9° | 107.6° |
| C14 | N4 | C15 | 107.2° | 107.4° |
| N4 | C14 | H13 | 125.2° | 125.5° |
| C14 | N4 | H1 | 126.4° | 126.4° |
| C2 | C3 | C4 | 118.8° | 119.4° |
| C3 | C2 | H7 | 118.9° | 119.4° |
| C2 | C3 | H8 | 120.6° | 120.2° |
| C6 | C5 | C4 | 120.0° | 120.6° |
| C5 | C6 | C15 | 124.0° | 126.2° |
| C5 | C4 | C3 | 118.2° | 118.4° |
| C5 | C4 | H2 | 120.9° | 120.8° |
| C6 | C15 | N4 | 106.3° | 106.7° |
| C6 | C15 | H6 | 126.8° | 126.6° |
| N4 | C15 | H6 | 126.8° | 126.7° |
| C15 | N4 | H1 | 126.4° | 126.2° |
| C3 | C4 | H2 | 120.9° | 120.8° |
| C4 | C3 | H8 | 120.6° | 120.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 179.3° | 179.9° |
| C10 | C9 | C8 | C13 | 0.4° | 0.3° |
| C9 | C10 | C11 | F | 179.7° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | C13 | 179.7° | 179.6° |
| C9 | C8 | C7 | N2 | 68.8° | 100.3° |
| C9 | C8 | C13 | C12 | 0.1° | 0.3° |
| C9 | C8 | C13 | O | 179.8° | 179.8° |
| C9 | C8 | C7 | H3 | 170.9° | 19.6° |
| C9 | C8 | C7 | H4 | 51.4° | 139.7° |
| C8 | C9 | C10 | H5 | 179.9° | 179.8° |
| C10 | C11 | F | C12 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.2° |
| C11 | C10 | C9 | H10 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 179.2° | 179.8° |
| C8 | C7 | N2 | H3 | 120.3° | 120.0° |
| C8 | C7 | N2 | H4 | 120.3° | 120.0° |
| C7 | C8 | C13 | C12 | 179.6° | 180.0° |
| C7 | C8 | C13 | O | 0.1° | 0.1° |
| C8 | C7 | N2 | C1 | 105.3° | 180.0° |
| C8 | C7 | H3 | H4 | 119.2° | 120.1° |
| C8 | C7 | N2 | H9 | 133.8° | 0.0° |
| C7 | C8 | C9 | H10 | 0.7° | 0.1° |
| N2 | C7 | C8 | C13 | 111.5° | 80.1° |
| C7 | N2 | C1 | H9 | 120.9° | 179.9° |
| C7 | N2 | C1 | N1 | 12.0° | 4.9° |
| C7 | N2 | C1 | C5 | 168.3° | 175.1° |
| N2 | C7 | H3 | H4 | 119.1° | 120.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.1° |
| C8 | C13 | C12 | O | 179.7° | 179.9° |
| C13 | C8 | C7 | H3 | 8.8° | 160.0° |
| C13 | C8 | C7 | H4 | 128.2° | 39.9° |
| C13 | C8 | C9 | H10 | 179.6° | 179.7° |
| C8 | C13 | C12 | H11 | 179.5° | 180.0° |
| C8 | C13 | O | H12 | 180.0° | 90.0° |
| F | C11 | C12 | C13 | 179.4° | 179.8° |
| F | C11 | C10 | H5 | 0.3° | 0.1° |
| F | C11 | C12 | H11 | 0.6° | 0.3° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | O | 179.2° | 180.0° |
| C12 | C11 | C10 | H5 | 179.5° | 180.0° |
| C12 | C13 | O | H12 | 0.3° | 90.1° |
| O | C13 | C12 | H11 | 0.8° | 0.1° |
| N2 | C1 | N1 | C5 | 179.8° | 180.0° |
| N2 | C1 | N1 | C2 | 179.2° | 180.0° |
| N2 | C1 | C5 | C6 | 0.5° | 0.1° |
| N2 | C1 | C5 | C4 | 179.1° | 180.0° |
| C1 | N2 | C7 | H3 | 15.0° | 60.1° |
| C1 | N2 | C7 | H4 | 134.4° | 59.9° |
| C1 | N1 | C2 | C3 | 0.3° | 0.1° |
| N1 | C1 | C5 | C6 | 179.7° | 180.0° |
| N1 | C1 | C5 | C4 | 1.2° | 0.0° |
| C1 | N1 | C2 | H7 | 179.6° | 180.0° |
| N1 | C1 | N2 | H9 | 109.0° | 175.0° |
| C2 | N1 | C1 | C5 | 1.0° | 0.1° |
| N1 | C2 | C3 | H7 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.0° |
| N1 | C2 | C3 | H8 | 179.7° | 180.0° |
| C1 | C5 | C6 | N3 | 12.4° | 46.8° |
| C1 | C5 | C6 | C4 | 178.6° | 179.9° |
| C1 | C5 | C6 | C15 | 166.1° | 133.2° |
| C1 | C5 | C4 | C3 | 0.6° | 0.0° |
| C1 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | C1 | N2 | H9 | 70.8° | 5.0° |
| N3 | C14 | N4 | H13 | 180.0° | 180.0° |
| C14 | N3 | C6 | C5 | 179.0° | 180.0° |
| C14 | N3 | C6 | C15 | 0.3° | 0.0° |
| N3 | C14 | N4 | C15 | 0.4° | 0.0° |
| N3 | C14 | N4 | H1 | 179.6° | 179.9° |
| C6 | N3 | C14 | N4 | 0.4° | 0.0° |
| N3 | C6 | C5 | C15 | 178.5° | 180.0° |
| N3 | C6 | C5 | C4 | 169.0° | 133.2° |
| N3 | C6 | C15 | N4 | 0.1° | 0.0° |
| N3 | C6 | C15 | H6 | 179.9° | 180.0° |
| C6 | N3 | C14 | H13 | 179.6° | 180.0° |
| C14 | N4 | C15 | C6 | 0.2° | 0.0° |
| C14 | N4 | C15 | H1 | 180.0° | 179.9° |
| C14 | N4 | C15 | H6 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C15 | N4 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 179.2° | 180.0° |
| C6 | C5 | C4 | H2 | 0.8° | 0.0° |
| C5 | C6 | C15 | H6 | 1.2° | 0.0° |
| C4 | C5 | C6 | C15 | 12.5° | 46.9° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H8 | 179.9° | 180.0° |
| C6 | C15 | N4 | H6 | 180.0° | 180.0° |
| C6 | C15 | N4 | H1 | 179.8° | 179.9° |
| C15 | N4 | C14 | H13 | 179.6° | 179.9° |
| C4 | C3 | C2 | H7 | 179.8° | 180.0° |
| H2 | C4 | C3 | H8 | 0.1° | 0.0° |
| H3 | C7 | N2 | H9 | 105.9° | 120.0° |
| H4 | C7 | N2 | H9 | 13.5° | 120.0° |
| H5 | C10 | C9 | H10 | 0.1° | 0.2° |
| H6 | C15 | N4 | H1 | 0.2° | 0.1° |
| H7 | C2 | C3 | H8 | 0.2° | 0.0° |
| H13 | C14 | N4 | H1 | 0.4° | 0.0° |
