A1EJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C8 | C7 | sing | 1.55Å | 1.49Å | |
| C9 | N2 | sing | 1.49Å | 1.45Å | |
| C7 | C6 | sing | 1.54Å | 1.51Å | |
| N2 | C6 | sing | 1.48Å | 1.45Å | |
| N2 | C5 | sing | 1.40Å | 1.36Å | |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| F1 | C1 | sing | 1.35Å | 1.34Å | |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| C4 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.33Å | |
| C1 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.48Å | |
| C3 | N3 | doub | 1.29Å | 1.30Å | |
| C2 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | S1 | sing | 1.67Å | 1.64Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | S1 | sing | 1.77Å | 1.76Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 103.9° | 102.9° |
| C8 | C9 | N2 | 103.6° | 103.3° |
| C8 | C9 | H5 | 110.9° | 110.4° |
| C8 | C9 | H6 | 110.9° | 111.0° |
| C9 | C8 | H14 | 110.8° | 110.8° |
| C9 | C8 | H15 | 110.8° | 110.7° |
| C8 | C7 | C6 | 104.2° | 105.2° |
| C8 | C7 | H3 | 110.8° | 110.3° |
| C8 | C7 | H4 | 110.8° | 110.4° |
| C7 | C8 | H14 | 110.8° | 110.8° |
| C7 | C8 | H15 | 110.8° | 110.6° |
| C9 | N2 | C6 | 112.2° | 105.7° |
| C9 | N2 | C5 | 123.2° | 111.0° |
| N2 | C9 | H5 | 110.9° | 110.6° |
| N2 | C9 | H6 | 110.9° | 110.7° |
| C7 | C6 | N2 | 102.8° | 107.2° |
| C7 | C6 | H1 | 111.1° | 109.9° |
| C7 | C6 | H2 | 111.1° | 109.9° |
| C6 | C7 | H3 | 110.8° | 110.3° |
| C6 | C7 | H4 | 110.8° | 110.3° |
| C6 | N2 | C5 | 124.5° | 111.3° |
| N2 | C6 | H1 | 111.1° | 109.9° |
| N2 | C6 | H2 | 111.1° | 109.9° |
| N2 | C5 | C10 | 120.4° | 120.1° |
| N2 | C5 | C4 | 120.4° | 120.1° |
| C5 | C10 | C11 | 120.4° | 120.1° |
| C10 | C5 | C4 | 119.2° | 119.8° |
| C5 | C10 | H7 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H7 | 119.8° | 120.0° |
| C10 | C11 | H8 | 119.8° | 120.0° |
| C5 | C4 | N1 | 120.8° | 120.1° |
| C5 | C4 | C13 | 119.4° | 119.8° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C12 | C11 | H8 | 119.8° | 119.9° |
| C11 | C12 | H9 | 119.8° | 119.9° |
| F1 | C1 | C17 | 119.3° | 119.9° |
| F1 | C1 | C2 | 121.9° | 119.9° |
| N1 | C4 | C13 | 119.8° | 120.1° |
| C4 | N1 | C3 | 131.9° | 120.0° |
| C4 | N1 | H16 | 114.1° | 120.0° |
| C4 | C13 | C12 | 120.1° | 120.0° |
| C4 | C13 | H10 | 120.0° | 120.1° |
| C13 | C12 | H9 | 119.7° | 119.9° |
| C12 | C13 | H10 | 119.9° | 120.0° |
| N1 | C3 | C2 | 118.4° | 120.4° |
| N1 | C3 | N3 | 124.3° | 120.5° |
| C3 | N1 | H16 | 114.1° | 120.0° |
| C17 | C1 | C2 | 118.8° | 120.2° |
| C1 | C17 | C16 | 120.3° | 120.9° |
| C1 | C17 | H13 | 119.9° | 119.5° |
| C1 | C2 | C3 | 130.8° | 130.5° |
| C1 | C2 | C14 | 120.2° | 117.4° |
| C17 | C16 | C15 | 121.7° | 119.6° |
| C17 | C16 | H12 | 119.2° | 120.2° |
| C16 | C17 | H13 | 119.8° | 119.6° |
| C2 | C3 | N3 | 117.3° | 119.1° |
| C3 | C2 | C14 | 109.1° | 112.1° |
| C3 | N3 | S1 | 109.7° | 106.2° |
| C2 | C14 | C15 | 121.7° | 122.1° |
| C2 | C14 | S1 | 107.6° | 103.1° |
| N3 | S1 | C14 | 96.3° | 99.5° |
| N3 | S1 | O1 | 110.0° | 107.6° |
| N3 | S1 | O2 | 110.4° | 107.6° |
| C16 | C15 | C14 | 117.4° | 119.7° |
| C16 | C15 | H11 | 121.3° | 120.2° |
| C15 | C16 | H12 | 119.1° | 120.2° |
| C15 | C14 | S1 | 130.7° | 134.7° |
| C14 | C15 | H11 | 121.3° | 120.1° |
| C14 | S1 | O1 | 111.6° | 107.6° |
| C14 | S1 | O2 | 111.0° | 107.6° |
| O1 | S1 | O2 | 115.9° | 124.2° |
| H1 | C6 | H2 | 109.4° | 109.9° |
| H3 | C7 | H4 | 109.4° | 110.2° |
| H5 | C9 | H6 | 109.5° | 110.6° |
| H14 | C8 | H15 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H14 | 119.1° | 118.4° |
| C9 | C8 | C7 | H15 | 119.1° | 118.3° |
| C8 | C9 | N2 | H5 | 119.1° | 118.1° |
| C8 | C9 | N2 | H6 | 119.0° | 118.9° |
| C9 | C8 | C7 | C6 | 36.9° | 21.9° |
| C8 | C9 | N2 | C6 | 7.9° | 39.0° |
| C8 | C9 | N2 | C5 | 175.1° | 159.7° |
| C9 | C8 | C7 | H3 | 156.1° | 97.0° |
| C9 | C8 | C7 | H4 | 82.2° | 140.9° |
| C8 | C9 | H5 | H6 | 122.7° | 123.3° |
| C9 | C8 | H14 | H15 | 122.6° | 123.2° |
| C7 | C8 | C9 | N2 | 27.5° | 37.3° |
| C8 | C7 | C6 | H3 | 119.2° | 119.0° |
| C8 | C7 | C6 | H4 | 119.2° | 119.0° |
| C8 | C7 | C6 | N2 | 31.5° | 1.1° |
| C8 | C7 | C6 | H1 | 87.4° | 120.5° |
| C8 | C7 | C6 | H2 | 150.4° | 118.3° |
| C8 | C7 | H3 | H4 | 122.4° | 122.1° |
| C7 | C8 | C9 | H5 | 91.5° | 81.0° |
| C7 | C8 | C9 | H6 | 146.6° | 155.9° |
| C7 | C8 | H14 | H15 | 122.6° | 123.2° |
| C9 | N2 | C6 | C7 | 14.6° | 25.1° |
| C9 | N2 | C6 | C5 | 177.0° | 120.5° |
| C9 | N2 | C5 | C10 | 63.4° | 60.1° |
| C9 | N2 | C5 | C4 | 115.6° | 120.0° |
| C9 | N2 | C6 | H1 | 104.4° | 144.5° |
| C9 | N2 | C6 | H2 | 133.5° | 94.4° |
| N2 | C9 | H5 | H6 | 122.7° | 123.0° |
| N2 | C9 | C8 | H14 | 91.6° | 155.8° |
| N2 | C9 | C8 | H15 | 146.7° | 80.9° |
| C7 | C6 | N2 | H1 | 118.9° | 119.4° |
| C7 | C6 | N2 | H2 | 118.9° | 119.5° |
| C7 | C6 | N2 | C5 | 162.4° | 145.6° |
| C7 | C6 | H1 | H2 | 123.1° | 121.2° |
| C6 | C7 | H3 | H4 | 122.4° | 122.1° |
| C6 | C7 | C8 | H14 | 82.2° | 140.4° |
| C6 | C7 | C8 | H15 | 156.1° | 96.3° |
| C6 | N2 | C5 | C10 | 113.2° | 57.3° |
| C6 | N2 | C5 | C4 | 67.8° | 122.6° |
| N2 | C6 | H1 | H2 | 123.1° | 121.1° |
| N2 | C6 | C7 | H3 | 150.7° | 120.1° |
| N2 | C6 | C7 | H4 | 87.7° | 117.9° |
| C6 | N2 | C9 | H5 | 111.1° | 79.2° |
| C6 | N2 | C9 | H6 | 127.0° | 157.8° |
| N2 | C5 | C10 | C4 | 179.0° | 179.9° |
| N2 | C5 | C10 | C11 | 179.6° | 180.0° |
| N2 | C5 | C4 | N1 | 0.6° | 0.1° |
| N2 | C5 | C4 | C13 | 179.1° | 179.8° |
| C5 | N2 | C6 | H1 | 78.7° | 94.9° |
| C5 | N2 | C6 | H2 | 43.5° | 26.2° |
| C5 | N2 | C9 | H5 | 65.9° | 41.5° |
| C5 | N2 | C9 | H6 | 56.0° | 81.4° |
| N2 | C5 | C10 | H7 | 0.4° | 0.0° |
| C5 | C10 | C11 | H7 | 180.0° | 180.0° |
| C5 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C5 | C4 | N1 | 179.6° | 180.0° |
| C10 | C5 | C4 | C13 | 0.1° | 0.3° |
| C5 | C10 | C11 | H8 | 179.6° | 180.0° |
| C11 | C10 | C5 | C4 | 0.6° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C10 | C11 | C12 | H9 | 179.8° | 179.9° |
| C5 | C4 | N1 | C13 | 179.8° | 179.7° |
| C5 | C4 | C13 | C12 | 0.5° | 0.5° |
| C5 | C4 | N1 | C3 | 157.7° | 155.1° |
| C4 | C5 | C10 | H7 | 179.4° | 180.0° |
| C5 | C4 | C13 | H10 | 179.5° | 179.8° |
| C5 | C4 | N1 | H16 | 22.3° | 24.9° |
| C11 | C12 | C13 | C4 | 0.7° | 0.6° |
| C11 | C12 | C13 | H9 | 180.0° | 179.7° |
| C12 | C11 | C10 | H7 | 179.6° | 180.0° |
| C11 | C12 | C13 | H10 | 179.3° | 179.8° |
| F1 | C1 | C17 | C2 | 179.7° | 179.7° |
| F1 | C1 | C17 | C16 | 179.8° | 179.7° |
| F1 | C1 | C2 | C3 | 0.5° | 0.3° |
| F1 | C1 | C2 | C14 | 179.7° | 179.7° |
| F1 | C1 | C17 | H13 | 0.2° | 0.3° |
| N1 | C4 | C13 | C12 | 179.8° | 179.7° |
| C4 | N1 | C3 | H16 | 180.0° | 180.0° |
| C4 | N1 | C3 | C2 | 171.6° | 174.1° |
| C4 | N1 | C3 | N3 | 9.2° | 5.9° |
| N1 | C4 | C13 | H10 | 0.3° | 0.1° |
| C4 | C13 | C12 | H10 | 180.0° | 179.7° |
| C13 | C4 | N1 | C3 | 22.6° | 24.6° |
| C4 | C13 | C12 | H9 | 179.3° | 179.7° |
| C13 | C4 | N1 | H16 | 157.5° | 155.3° |
| C13 | C12 | C11 | H8 | 179.7° | 179.7° |
| N1 | C3 | C2 | C1 | 0.9° | 0.0° |
| N1 | C3 | C2 | N3 | 179.3° | 180.0° |
| N1 | C3 | C2 | C14 | 179.8° | 180.0° |
| N1 | C3 | N3 | S1 | 178.7° | 180.0° |
| C1 | C17 | C16 | H13 | 180.0° | 180.0° |
| C17 | C1 | C2 | C3 | 179.8° | 180.0° |
| C17 | C1 | C2 | C14 | 0.6° | 0.0° |
| C1 | C17 | C16 | C15 | 0.3° | 0.0° |
| C1 | C17 | C16 | H12 | 179.7° | 180.0° |
| C2 | C1 | C17 | C16 | 0.5° | 0.0° |
| C1 | C2 | C3 | C14 | 179.2° | 180.0° |
| C1 | C2 | C3 | N3 | 178.3° | 180.0° |
| C1 | C2 | C14 | C15 | 0.5° | 0.1° |
| C1 | C2 | C14 | S1 | 180.0° | 180.0° |
| C2 | C1 | C17 | H13 | 179.5° | 179.9° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H11 | 179.8° | 180.0° |
| C2 | C3 | N3 | S1 | 2.1° | 0.0° |
| C3 | C2 | C14 | C15 | 179.9° | 180.0° |
| C3 | C2 | C14 | S1 | 0.7° | 0.0° |
| C2 | C3 | N1 | H16 | 8.4° | 5.8° |
| N3 | C3 | C2 | C14 | 0.9° | 0.0° |
| C3 | N3 | S1 | C14 | 2.1° | 0.0° |
| C3 | N3 | S1 | O1 | 117.9° | 112.0° |
| C3 | N3 | S1 | O2 | 113.1° | 112.0° |
| N3 | C3 | N1 | H16 | 170.8° | 174.2° |
| C2 | C14 | S1 | N3 | 1.6° | 0.0° |
| C2 | C14 | C15 | C16 | 0.3° | 0.0° |
| C2 | C14 | C15 | S1 | 179.4° | 179.9° |
| C2 | C14 | S1 | O1 | 116.0° | 112.0° |
| C2 | C14 | S1 | O2 | 113.1° | 112.0° |
| C2 | C14 | C15 | H11 | 179.7° | 180.0° |
| N3 | S1 | C14 | C15 | 179.0° | 180.0° |
| N3 | S1 | C14 | O1 | 114.4° | 112.0° |
| N3 | S1 | C14 | O2 | 114.7° | 112.0° |
| N3 | S1 | O1 | O2 | 126.0° | 126.8° |
| C16 | C15 | C14 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | S1 | 179.6° | 180.0° |
| C15 | C16 | C17 | H13 | 179.7° | 180.0° |
| C15 | C14 | S1 | O1 | 64.5° | 68.1° |
| C15 | C14 | S1 | O2 | 66.4° | 67.9° |
| C14 | C15 | C16 | H12 | 179.8° | 180.0° |
| C14 | S1 | O1 | O2 | 128.3° | 126.8° |
| S1 | C14 | C15 | H11 | 0.4° | 0.1° |
| H1 | C6 | C7 | H3 | 31.8° | 120.5° |
| H1 | C6 | C7 | H4 | 153.4° | 1.5° |
| H2 | C6 | C7 | H3 | 90.4° | 0.6° |
| H2 | C6 | C7 | H4 | 31.3° | 122.7° |
| H3 | C7 | C8 | H14 | 37.0° | 21.4° |
| H3 | C7 | C8 | H15 | 84.8° | 144.7° |
| H4 | C7 | C8 | H14 | 158.7° | 100.6° |
| H4 | C7 | C8 | H15 | 36.9° | 22.7° |
| H5 | C9 | C8 | H14 | 149.4° | 37.5° |
| H5 | C9 | C8 | H15 | 27.6° | 160.7° |
| H6 | C9 | C8 | H14 | 27.5° | 85.6° |
| H6 | C9 | C8 | H15 | 94.3° | 37.7° |
| H7 | C10 | C11 | H8 | 0.4° | 0.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.0° |
| H9 | C12 | C13 | H10 | 0.7° | 0.0° |
| H11 | C15 | C16 | H12 | 0.2° | 0.1° |
| H12 | C16 | C17 | H13 | 0.3° | 0.0° |
