A1BJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C7 | C16 | sing | 1.54Å | 1.57Å | |
| C8 | C9 | sing | 1.55Å | 1.57Å | |
| C16 | N1 | sing | 1.48Å | 1.49Å | |
| C9 | N1 | sing | 1.48Å | 1.51Å | |
| N1 | C10 | sing | 1.38Å | 1.46Å | |
| C10 | C13 | doub | 1.40Å | 1.47Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.47Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.46Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.39Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 118.4° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C1 | F1 | 118.2° | 120.1° |
| C2 | C1 | C6 | 123.2° | 119.9° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| F1 | C1 | C6 | 118.6° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.4° | 119.9° |
| C1 | C6 | C5 | 116.1° | 120.0° |
| C1 | C6 | C7 | 124.2° | 120.0° |
| C4 | C5 | C6 | 122.6° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | H5 | 118.7° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H5 | 118.7° | 120.0° |
| C6 | C7 | C8 | 112.7° | 110.3° |
| C6 | C7 | C16 | 110.7° | 110.3° |
| C6 | C7 | H1 | 109.6° | 110.2° |
| C8 | C7 | C16 | 104.7° | 105.2° |
| C7 | C8 | C9 | 105.1° | 102.9° |
| C8 | C7 | H1 | 109.6° | 110.3° |
| C7 | C8 | H7 | 110.5° | 110.7° |
| C7 | C8 | H6 | 110.5° | 110.7° |
| C7 | C16 | N1 | 106.9° | 107.0° |
| C7 | C16 | H15 | 110.1° | 109.9° |
| C7 | C16 | H14 | 110.1° | 110.1° |
| C16 | C7 | H1 | 109.4° | 110.4° |
| C8 | C9 | N1 | 108.2° | 103.2° |
| C8 | C9 | H8 | 109.8° | 110.7° |
| C8 | C9 | H9 | 109.8° | 110.8° |
| C9 | C8 | H7 | 110.6° | 110.7° |
| C9 | C8 | H6 | 110.5° | 110.7° |
| C16 | N1 | C9 | 107.1° | 105.8° |
| C16 | N1 | C10 | 124.8° | 111.0° |
| N1 | C16 | H15 | 110.1° | 110.0° |
| N1 | C16 | H14 | 110.1° | 109.9° |
| C9 | N1 | C10 | 125.7° | 111.0° |
| N1 | C9 | H8 | 109.8° | 110.7° |
| N1 | C9 | H9 | 109.8° | 110.6° |
| N1 | C10 | C13 | 124.0° | 120.8° |
| N1 | C10 | N2 | 118.8° | 120.8° |
| C13 | C10 | N2 | 117.1° | 118.4° |
| C10 | C13 | C14 | 141.1° | 135.2° |
| C10 | C13 | C12 | 115.1° | 118.6° |
| C10 | N2 | C11 | 121.7° | 121.0° |
| C13 | C14 | C15 | 108.0° | 106.8° |
| C14 | C13 | C12 | 103.8° | 106.2° |
| C13 | C14 | H11 | 126.0° | 126.6° |
| C14 | C15 | N4 | 108.3° | 109.8° |
| C15 | C14 | H11 | 126.0° | 126.6° |
| C14 | C15 | H12 | 125.9° | 125.1° |
| C13 | C12 | N4 | 107.7° | 107.1° |
| C13 | C12 | N3 | 125.9° | 118.5° |
| N2 | C11 | N3 | 125.4° | 122.7° |
| N2 | C11 | H10 | 117.3° | 118.6° |
| C15 | N4 | C12 | 112.3° | 110.0° |
| N4 | C15 | H12 | 125.8° | 125.1° |
| C15 | N4 | H13 | 123.8° | 125.0° |
| N4 | C12 | N3 | 126.4° | 134.3° |
| C12 | N4 | H13 | 123.9° | 124.9° |
| C12 | N3 | C11 | 114.8° | 120.7° |
| N3 | C11 | H10 | 117.3° | 118.6° |
| H8 | C9 | H9 | 109.4° | 110.6° |
| H15 | C16 | H14 | 109.5° | 109.9° |
| H7 | C8 | H6 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | F1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 0.1° | 0.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C2 | C1 | F1 | C6 | 179.9° | 179.2° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.8° |
| C2 | C1 | C6 | C7 | 179.2° | 179.7° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| F1 | C1 | C6 | C5 | 179.2° | 180.0° |
| F1 | C1 | C6 | C7 | 0.7° | 0.5° |
| F1 | C1 | C2 | H2 | 0.2° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C5 | H5 | 179.1° | 179.4° |
| C1 | C6 | C5 | C4 | 1.1° | 0.5° |
| C1 | C6 | C5 | C7 | 178.6° | 179.5° |
| C1 | C6 | C7 | C8 | 159.9° | 120.9° |
| C1 | C6 | C7 | C16 | 83.1° | 123.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.4° |
| C1 | C6 | C5 | H5 | 178.9° | 180.0° |
| C1 | C6 | C7 | H1 | 37.6° | 1.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 21.6° | 58.6° |
| C5 | C6 | C7 | C16 | 95.3° | 57.2° |
| C6 | C5 | C4 | H4 | 179.1° | 180.0° |
| C5 | C6 | C7 | H1 | 143.9° | 179.3° |
| C6 | C7 | C8 | C16 | 120.4° | 118.9° |
| C6 | C7 | C8 | H1 | 122.3° | 122.0° |
| C6 | C7 | C16 | H1 | 120.9° | 122.1° |
| C6 | C7 | C8 | C9 | 100.6° | 140.9° |
| C6 | C7 | C16 | N1 | 93.0° | 117.7° |
| C6 | C7 | C16 | H15 | 26.6° | 1.7° |
| C6 | C7 | C16 | H14 | 147.4° | 122.9° |
| C7 | C6 | C5 | H5 | 0.3° | 0.5° |
| C6 | C7 | C8 | H7 | 140.1° | 22.5° |
| C6 | C7 | C8 | H6 | 18.7° | 100.8° |
| C8 | C7 | C16 | H1 | 117.4° | 119.0° |
| C7 | C8 | C9 | H7 | 119.3° | 118.4° |
| C7 | C8 | C9 | H6 | 119.3° | 118.4° |
| C8 | C7 | C16 | N1 | 28.7° | 1.2° |
| C7 | C8 | C9 | N1 | 4.8° | 37.4° |
| C7 | C8 | C9 | H8 | 124.6° | 81.0° |
| C7 | C8 | C9 | H9 | 115.0° | 155.9° |
| C8 | C7 | C16 | H15 | 148.3° | 120.6° |
| C8 | C7 | C16 | H14 | 90.9° | 118.2° |
| C7 | C8 | H7 | H6 | 122.0° | 123.2° |
| C16 | C7 | C8 | C9 | 19.8° | 22.0° |
| C7 | C16 | N1 | H15 | 119.6° | 119.4° |
| C7 | C16 | N1 | H14 | 119.6° | 119.5° |
| C7 | C16 | N1 | C9 | 25.9° | 25.3° |
| C7 | C16 | N1 | C10 | 171.0° | 145.9° |
| C7 | C16 | H15 | H14 | 121.2° | 121.3° |
| C16 | C7 | C8 | H7 | 99.5° | 96.4° |
| C16 | C7 | C8 | H6 | 139.1° | 140.3° |
| C8 | C9 | N1 | C16 | 13.2° | 39.2° |
| C8 | C9 | N1 | H8 | 119.8° | 118.5° |
| C8 | C9 | N1 | H9 | 119.8° | 118.6° |
| C8 | C9 | N1 | C10 | 176.1° | 159.7° |
| C8 | C9 | H8 | H9 | 120.6° | 123.2° |
| C9 | C8 | C7 | H1 | 137.1° | 97.1° |
| C9 | C8 | H7 | H6 | 122.0° | 123.2° |
| C16 | N1 | C9 | C10 | 162.9° | 120.5° |
| C16 | N1 | C10 | C13 | 1.8° | 177.3° |
| C16 | N1 | C10 | N2 | 175.0° | 2.6° |
| C16 | N1 | C9 | H8 | 106.6° | 79.3° |
| C16 | N1 | C9 | H9 | 133.0° | 157.8° |
| N1 | C16 | H15 | H14 | 121.2° | 121.1° |
| N1 | C16 | C7 | H1 | 146.1° | 120.2° |
| C9 | N1 | C10 | C13 | 161.8° | 59.9° |
| C9 | N1 | C10 | N2 | 15.0° | 120.0° |
| N1 | C9 | H8 | H9 | 120.6° | 123.0° |
| C9 | N1 | C16 | H15 | 145.5° | 144.7° |
| C9 | N1 | C16 | H14 | 93.6° | 94.2° |
| N1 | C9 | C8 | H7 | 114.5° | 81.0° |
| N1 | C9 | C8 | H6 | 124.1° | 155.8° |
| N1 | C10 | C13 | N2 | 176.9° | 179.9° |
| N1 | C10 | C13 | C14 | 2.7° | 0.1° |
| N1 | C10 | C13 | C12 | 178.2° | 180.0° |
| N1 | C10 | N2 | C11 | 178.5° | 180.0° |
| C10 | N1 | C9 | H8 | 56.3° | 41.2° |
| C10 | N1 | C9 | H9 | 64.1° | 81.7° |
| C10 | N1 | C16 | H15 | 51.4° | 94.8° |
| C10 | N1 | C16 | H14 | 69.5° | 26.4° |
| C10 | C13 | C14 | C12 | 179.2° | 180.0° |
| C10 | C13 | C14 | C15 | 179.0° | 180.0° |
| C13 | C10 | N2 | C11 | 1.4° | 0.1° |
| C10 | C13 | C12 | N4 | 179.2° | 180.0° |
| C10 | C13 | C12 | N3 | 0.6° | 0.1° |
| C10 | C13 | C14 | H11 | 0.9° | 0.0° |
| N2 | C10 | C13 | C14 | 179.6° | 180.0° |
| N2 | C10 | C13 | C12 | 1.2° | 0.0° |
| C10 | N2 | C11 | N3 | 0.9° | 0.1° |
| C10 | N2 | C11 | H10 | 179.1° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 0.0° | 0.0° |
| C14 | C13 | C12 | N4 | 0.2° | 0.1° |
| C14 | C13 | C12 | N3 | 179.9° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | N4 | H12 | 180.0° | 180.0° |
| C14 | C15 | N4 | C12 | 0.1° | 0.1° |
| C14 | C15 | N4 | H13 | 179.9° | 179.9° |
| C13 | C12 | N4 | C15 | 0.2° | 0.1° |
| C13 | C12 | N4 | N3 | 179.9° | 179.9° |
| C13 | C12 | N3 | C11 | 0.1° | 0.1° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| C13 | C12 | N4 | H13 | 179.8° | 180.0° |
| N2 | C11 | N3 | C12 | 0.2° | 0.1° |
| N2 | C11 | N3 | H10 | 180.0° | 179.9° |
| C15 | N4 | C12 | H13 | 180.0° | 179.9° |
| C15 | N4 | C12 | N3 | 179.9° | 180.0° |
| N4 | C15 | C14 | H11 | 180.0° | 180.0° |
| N4 | C12 | N3 | C11 | 179.8° | 180.0° |
| C12 | N4 | C15 | H12 | 179.9° | 179.9° |
| C12 | N3 | C11 | H10 | 179.8° | 180.0° |
| N3 | C12 | N4 | H13 | 0.1° | 0.1° |
| H3 | C3 | C2 | H2 | 0.1° | 0.4° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H8 | C9 | C8 | H7 | 5.3° | 160.6° |
| H8 | C9 | C8 | H6 | 116.1° | 37.3° |
| H9 | C9 | C8 | H7 | 125.7° | 37.5° |
| H9 | C9 | C8 | H6 | 4.3° | 85.7° |
| H11 | C14 | C15 | H12 | 0.0° | 0.0° |
| H12 | C15 | N4 | H13 | 0.1° | 0.1° |
| H15 | C16 | C7 | H1 | 94.3° | 120.4° |
| H14 | C16 | C7 | H1 | 26.6° | 0.8° |
| H4 | C4 | C5 | H5 | 0.9° | 0.6° |
| H1 | C7 | C8 | H7 | 17.8° | 144.5° |
| H1 | C7 | C8 | H6 | 103.6° | 21.3° |
