A1ICJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | C13 | sing | 1.48Å | 1.45Å | |
| N1 | N2 | sing | 1.40Å | 1.42Å | |
| C2 | N2 | sing | 1.34Å | 1.38Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| N2 | C12 | sing | 1.34Å | 1.38Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | C11 | sing | 1.54Å | 1.53Å | |
| O3 | C12 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.52Å | 1.50Å | |
| C4 | C10 | sing | 1.55Å | 1.52Å | |
| C5 | C6 | doub | 1.33Å | 1.37Å | |
| C6 | C7 | sing | 1.52Å | 1.50Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C7 | C11 | sing | 1.54Å | 1.52Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C8 | C10 | sing | 1.55Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | F1 | sing | 1.40Å | 1.36Å | |
| C17 | F2 | sing | 1.40Å | 1.36Å | |
| C17 | F3 | sing | 1.40Å | 1.36Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O1 | 122.8° | 120.1° |
| N1 | C1 | C13 | 121.5° | 119.9° |
| C1 | N1 | N2 | 118.5° | 120.0° |
| C1 | N1 | H1 | 120.7° | 120.0° |
| O1 | C1 | C13 | 115.6° | 120.0° |
| C1 | C13 | C14 | 118.8° | 120.1° |
| C1 | C13 | C19 | 122.4° | 120.2° |
| N1 | N2 | C2 | 126.3° | 122.8° |
| N1 | N2 | C12 | 125.3° | 122.8° |
| N2 | N1 | H1 | 120.8° | 120.0° |
| N2 | C2 | O2 | 116.0° | 125.4° |
| N2 | C2 | C3 | 111.5° | 109.1° |
| C2 | N2 | C12 | 107.3° | 114.4° |
| O2 | C2 | C3 | 132.4° | 125.4° |
| C2 | C3 | C4 | 115.8° | 109.1° |
| C2 | C3 | C11 | 104.4° | 103.7° |
| C2 | C3 | H2 | 107.7° | 110.9° |
| N2 | C12 | O3 | 123.5° | 125.4° |
| N2 | C12 | C11 | 113.4° | 109.2° |
| C4 | C3 | C11 | 112.9° | 110.8° |
| C3 | C4 | C5 | 104.5° | 106.9° |
| C3 | C4 | C10 | 102.3° | 106.8° |
| C4 | C3 | H2 | 107.9° | 110.8° |
| C3 | C4 | H3 | 112.0° | 112.0° |
| C3 | C11 | C7 | 107.4° | 110.9° |
| C3 | C11 | C12 | 101.9° | 103.6° |
| C3 | C11 | H11 | 110.9° | 110.8° |
| C11 | C3 | H2 | 107.8° | 111.4° |
| O3 | C12 | C11 | 121.2° | 125.4° |
| C5 | C4 | C10 | 112.9° | 106.2° |
| C4 | C5 | C6 | 112.2° | 115.3° |
| C5 | C4 | H3 | 112.4° | 112.6° |
| C4 | C5 | H4 | 123.9° | 122.3° |
| C4 | C10 | C8 | 112.5° | 110.3° |
| C4 | C10 | C9 | 123.0° | 116.2° |
| C4 | C10 | H10 | 116.1° | 117.2° |
| C10 | C4 | H3 | 112.0° | 112.1° |
| C5 | C6 | C7 | 114.9° | 115.4° |
| C6 | C5 | H4 | 123.9° | 122.4° |
| C5 | C6 | H5 | 122.5° | 122.3° |
| C6 | C7 | C8 | 108.2° | 106.2° |
| C6 | C7 | C11 | 110.0° | 106.8° |
| C7 | C6 | H5 | 122.5° | 122.3° |
| C6 | C7 | H6 | 110.9° | 112.1° |
| C8 | C7 | C11 | 106.3° | 106.8° |
| C7 | C8 | C9 | 126.3° | 116.4° |
| C7 | C8 | C10 | 107.7° | 110.3° |
| C8 | C7 | H6 | 110.7° | 112.0° |
| C7 | C8 | H7 | 115.9° | 117.2° |
| C7 | C11 | C12 | 114.3° | 109.1° |
| C7 | C11 | H11 | 110.9° | 111.2° |
| C11 | C7 | H6 | 110.6° | 112.5° |
| C9 | C8 | C10 | 59.5° | 59.0° |
| C8 | C9 | C10 | 60.3° | 60.5° |
| C9 | C8 | H7 | 115.9° | 119.7° |
| C8 | C9 | H9 | 120.0° | 117.4° |
| C8 | C9 | H8 | 120.0° | 117.4° |
| C8 | C10 | C9 | 60.1° | 60.5° |
| C8 | C10 | H10 | 116.1° | 120.4° |
| C10 | C8 | H7 | 115.8° | 121.1° |
| C9 | C10 | H10 | 116.3° | 119.7° |
| C10 | C9 | H9 | 119.9° | 117.3° |
| C10 | C9 | H8 | 120.0° | 117.8° |
| C12 | C11 | H11 | 110.9° | 110.9° |
| C14 | C13 | C19 | 118.6° | 119.7° |
| C13 | C14 | C15 | 121.4° | 119.9° |
| C13 | C14 | H12 | 119.3° | 120.1° |
| C13 | C19 | C18 | 118.9° | 119.8° |
| C13 | C19 | H15 | 120.5° | 120.0° |
| C14 | C15 | C16 | 118.2° | 120.1° |
| C15 | C14 | H12 | 119.3° | 120.0° |
| C14 | C15 | H13 | 120.9° | 120.0° |
| C15 | C16 | C17 | 118.8° | 119.9° |
| C15 | C16 | C18 | 120.2° | 120.3° |
| C16 | C15 | H13 | 120.9° | 119.9° |
| C17 | C16 | C18 | 121.0° | 119.9° |
| C16 | C17 | F1 | 114.9° | 109.5° |
| C16 | C17 | F2 | 109.5° | 109.5° |
| C16 | C17 | F3 | 110.9° | 109.5° |
| C16 | C18 | C19 | 120.0° | 120.2° |
| C16 | C18 | H14 | 120.0° | 119.9° |
| F1 | C17 | F2 | 110.9° | 109.4° |
| F1 | C17 | F3 | 109.5° | 109.5° |
| F2 | C17 | F3 | 100.0° | 109.4° |
| C19 | C18 | H14 | 120.0° | 119.9° |
| C18 | C19 | H15 | 120.6° | 120.1° |
| H9 | C9 | H8 | 109.4° | 115.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O1 | C13 | 179.5° | 179.7° |
| C1 | N1 | N2 | H1 | 180.0° | 180.0° |
| C1 | N1 | N2 | C2 | 76.7° | 105.0° |
| C1 | N1 | N2 | C12 | 89.3° | 75.0° |
| N1 | C1 | C13 | C14 | 8.7° | 180.0° |
| N1 | C1 | C13 | C19 | 166.1° | 0.2° |
| O1 | C1 | N1 | N2 | 0.7° | 0.0° |
| O1 | C1 | C13 | C14 | 170.8° | 0.3° |
| O1 | C1 | C13 | C19 | 14.4° | 179.4° |
| O1 | C1 | N1 | H1 | 179.3° | 180.0° |
| C13 | C1 | N1 | N2 | 178.8° | 179.7° |
| C1 | C13 | C14 | C19 | 175.1° | 179.7° |
| C1 | C13 | C14 | C15 | 168.8° | 180.0° |
| C1 | C13 | C19 | C18 | 172.6° | 179.8° |
| C1 | C13 | C14 | H12 | 11.2° | 0.0° |
| C1 | C13 | C19 | H15 | 7.4° | 0.0° |
| C13 | C1 | N1 | H1 | 1.3° | 0.3° |
| N1 | N2 | C2 | C12 | 168.1° | 180.0° |
| N1 | N2 | C2 | O2 | 2.8° | 0.0° |
| N1 | N2 | C2 | C3 | 179.4° | 180.0° |
| N1 | N2 | C12 | O3 | 16.1° | 0.1° |
| N1 | N2 | C12 | C11 | 179.4° | 180.0° |
| N2 | C2 | O2 | C3 | 175.7° | 180.0° |
| N2 | C2 | C3 | C4 | 115.6° | 118.1° |
| N2 | C2 | C3 | C11 | 9.2° | 0.0° |
| C2 | N2 | C12 | O3 | 175.7° | 179.9° |
| C2 | N2 | C12 | C11 | 11.1° | 0.0° |
| N2 | C2 | C3 | H2 | 123.6° | 119.6° |
| C2 | N2 | N1 | H1 | 103.3° | 75.0° |
| O2 | C2 | N2 | C12 | 170.9° | 180.0° |
| O2 | C2 | C3 | C4 | 60.2° | 61.9° |
| O2 | C2 | C3 | C11 | 175.0° | 180.0° |
| O2 | C2 | C3 | H2 | 60.6° | 60.4° |
| C3 | C2 | N2 | C12 | 12.5° | 0.0° |
| C2 | C3 | C4 | C11 | 120.3° | 113.5° |
| C2 | C3 | C4 | H2 | 120.7° | 122.3° |
| C2 | C3 | C11 | H2 | 114.4° | 119.3° |
| C2 | C3 | C4 | C5 | 60.4° | 60.1° |
| C2 | C3 | C4 | C10 | 178.2° | 173.4° |
| C2 | C3 | C11 | C7 | 122.8° | 117.0° |
| C2 | C3 | C11 | C12 | 2.3° | 0.0° |
| C2 | C3 | C11 | H11 | 115.9° | 118.9° |
| C2 | C3 | C4 | H3 | 61.7° | 63.6° |
| N2 | C12 | C11 | C3 | 5.2° | 0.0° |
| N2 | C12 | O3 | C11 | 163.4° | 179.9° |
| N2 | C12 | C11 | C7 | 110.3° | 118.3° |
| N2 | C12 | C11 | H11 | 123.3° | 118.9° |
| C12 | N2 | N1 | H1 | 90.7° | 105.0° |
| C4 | C3 | C11 | H2 | 119.0° | 123.8° |
| C3 | C4 | C5 | C10 | 110.4° | 113.7° |
| C3 | C4 | C5 | H3 | 121.8° | 123.4° |
| C3 | C4 | C10 | H3 | 120.1° | 123.0° |
| C3 | C4 | C5 | C6 | 62.3° | 56.3° |
| C4 | C3 | C11 | C7 | 3.8° | 0.1° |
| C3 | C4 | C10 | C8 | 63.9° | 59.4° |
| C3 | C4 | C10 | C9 | 132.0° | 125.7° |
| C4 | C3 | C11 | C12 | 124.3° | 116.9° |
| C3 | C4 | C10 | H10 | 73.1° | 83.4° |
| C4 | C3 | C11 | H11 | 117.6° | 124.1° |
| C3 | C4 | C5 | H4 | 117.7° | 123.7° |
| C3 | C11 | C12 | O3 | 170.1° | 179.9° |
| C11 | C3 | C4 | C5 | 59.9° | 53.4° |
| C11 | C3 | C4 | C10 | 57.9° | 59.9° |
| C3 | C11 | C7 | C6 | 51.6° | 53.6° |
| C3 | C11 | C7 | C8 | 65.3° | 59.7° |
| C3 | C11 | C7 | C12 | 112.3° | 113.5° |
| C3 | C11 | C7 | H11 | 121.4° | 123.8° |
| C3 | C11 | C12 | H11 | 118.1° | 119.0° |
| C11 | C3 | C4 | H3 | 178.0° | 177.1° |
| C3 | C11 | C7 | H6 | 174.5° | 177.0° |
| O3 | C12 | C11 | C7 | 54.6° | 61.7° |
| O3 | C12 | C11 | H11 | 71.7° | 61.2° |
| C5 | C4 | C10 | H3 | 128.1° | 123.3° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 7.0° | 0.0° |
| C5 | C4 | C10 | C8 | 47.8° | 54.3° |
| C5 | C4 | C10 | C9 | 20.3° | 11.9° |
| C5 | C4 | C10 | H10 | 175.1° | 162.8° |
| C5 | C4 | C3 | H2 | 178.9° | 177.6° |
| C4 | C5 | C6 | H5 | 173.0° | 180.0° |
| C10 | C4 | C5 | C6 | 48.1° | 57.4° |
| C4 | C10 | C8 | C7 | 6.0° | 0.0° |
| C4 | C10 | C9 | C8 | 98.9° | 99.6° |
| C4 | C10 | C8 | H10 | 137.1° | 141.5° |
| C4 | C10 | C9 | H10 | 154.8° | 150.1° |
| C10 | C4 | C3 | H2 | 61.0° | 64.3° |
| C10 | C4 | C5 | H4 | 131.9° | 122.6° |
| C4 | C10 | C8 | H7 | 137.7° | 142.4° |
| C4 | C10 | C9 | H9 | 151.5° | 8.0° |
| C4 | C10 | C9 | H8 | 10.7° | 153.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 62.6° | 57.5° |
| C5 | C6 | C7 | C11 | 53.1° | 56.2° |
| C6 | C5 | C4 | H3 | 175.9° | 179.6° |
| C5 | C6 | C7 | H6 | 175.8° | 179.9° |
| C6 | C7 | C8 | C11 | 118.2° | 113.7° |
| C6 | C7 | C8 | H6 | 121.7° | 122.6° |
| C6 | C7 | C11 | H6 | 122.8° | 123.4° |
| C6 | C7 | C8 | C9 | 6.3° | 10.3° |
| C6 | C7 | C8 | C10 | 58.5° | 54.3° |
| C6 | C7 | C11 | C12 | 60.6° | 59.9° |
| C6 | C7 | C11 | H11 | 173.0° | 177.4° |
| C7 | C6 | C5 | H4 | 173.0° | 180.0° |
| C6 | C7 | C8 | H7 | 170.0° | 161.6° |
| C8 | C7 | C11 | H6 | 120.2° | 123.3° |
| C7 | C8 | C9 | C10 | 90.3° | 98.9° |
| C7 | C8 | C9 | H7 | 163.7° | 150.6° |
| C7 | C8 | C10 | H7 | 131.6° | 142.4° |
| C8 | C7 | C11 | C12 | 177.6° | 173.2° |
| C7 | C8 | C10 | H10 | 131.0° | 141.5° |
| C8 | C7 | C11 | H11 | 56.0° | 64.1° |
| C8 | C7 | C6 | H5 | 117.4° | 122.6° |
| C7 | C8 | C9 | H9 | 160.2° | 8.6° |
| C7 | C8 | C9 | H8 | 19.3° | 153.0° |
| C11 | C7 | C8 | C9 | 124.5° | 124.0° |
| C11 | C7 | C8 | C10 | 59.7° | 59.4° |
| C7 | C11 | C12 | H11 | 126.3° | 122.8° |
| C7 | C11 | C3 | H2 | 122.9° | 123.7° |
| C11 | C7 | C6 | H5 | 126.9° | 123.7° |
| C11 | C7 | C8 | H7 | 71.9° | 84.7° |
| C9 | C8 | C10 | H7 | 106.1° | 108.3° |
| C8 | C9 | C10 | H9 | 109.6° | 107.6° |
| C8 | C9 | C10 | H8 | 109.6° | 107.4° |
| C9 | C8 | C10 | H10 | 106.7° | 109.2° |
| C9 | C8 | C7 | H6 | 115.4° | 112.4° |
| C8 | C9 | H9 | H8 | 144.5° | 145.1° |
| C8 | C10 | C4 | H3 | 175.9° | 177.6° |
| C10 | C8 | C7 | H6 | 179.8° | 176.9° |
| C9 | C10 | C4 | H3 | 107.8° | 111.3° |
| C10 | C9 | H9 | H8 | 144.6° | 145.8° |
| C12 | C11 | C3 | H2 | 116.7° | 119.3° |
| C12 | C11 | C7 | H6 | 62.2° | 63.4° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 4.7° | 0.0° |
| C14 | C13 | C19 | C18 | 12.5° | 0.5° |
| C13 | C14 | C15 | H13 | 175.3° | 180.0° |
| C14 | C13 | C19 | H15 | 167.5° | 179.7° |
| C19 | C13 | C14 | C15 | 16.1° | 0.2° |
| C13 | C19 | C18 | C16 | 2.0° | 0.5° |
| C13 | C19 | C18 | H15 | 180.0° | 179.8° |
| C19 | C13 | C14 | H12 | 163.9° | 179.8° |
| C13 | C19 | C18 | H14 | 178.0° | 179.8° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 171.1° | 180.0° |
| C14 | C15 | C16 | C18 | 10.2° | 0.0° |
| C15 | C16 | C17 | C18 | 178.7° | 180.0° |
| C15 | C16 | C17 | F1 | 54.8° | 90.0° |
| C15 | C16 | C17 | F2 | 70.8° | 150.0° |
| C15 | C16 | C17 | F3 | 179.7° | 30.0° |
| C15 | C16 | C18 | C19 | 13.5° | 0.3° |
| C16 | C15 | C14 | H12 | 175.3° | 180.0° |
| C15 | C16 | C18 | H14 | 166.4° | 180.0° |
| C16 | C17 | F1 | F2 | 124.9° | 120.0° |
| C16 | C17 | F1 | F3 | 125.6° | 120.0° |
| C16 | C17 | F2 | F3 | 116.6° | 120.0° |
| C17 | C16 | C18 | C19 | 167.7° | 179.7° |
| C17 | C16 | C15 | H13 | 8.9° | 0.1° |
| C17 | C16 | C18 | H14 | 12.3° | 0.0° |
| C18 | C16 | C17 | F1 | 123.9° | 90.0° |
| C18 | C16 | C17 | F2 | 110.5° | 30.0° |
| C18 | C16 | C17 | F3 | 1.0° | 150.0° |
| C16 | C18 | C19 | H14 | 180.0° | 179.7° |
| C18 | C16 | C15 | H13 | 169.9° | 179.9° |
| C16 | C18 | C19 | H15 | 178.0° | 179.7° |
| F1 | C17 | F2 | F3 | 115.5° | 120.0° |
| H10 | C10 | C4 | H3 | 47.0° | 39.5° |
| H10 | C10 | C8 | H7 | 0.6° | 0.9° |
| H10 | C10 | C9 | H9 | 3.2° | 142.1° |
| H10 | C10 | C9 | H8 | 144.1° | 2.9° |
| H11 | C11 | C3 | H2 | 1.5° | 0.3° |
| H11 | C11 | C7 | H6 | 64.1° | 59.2° |
| H12 | C14 | C15 | H13 | 4.8° | 0.0° |
| H14 | C18 | C19 | H15 | 2.0° | 0.0° |
| H2 | C3 | C4 | H3 | 59.0° | 58.7° |
| H3 | C4 | C5 | H4 | 4.1° | 0.4° |
| H4 | C5 | C6 | H5 | 7.0° | 0.0° |
| H5 | C6 | C7 | H6 | 4.2° | 0.0° |
| H6 | C7 | C8 | H7 | 48.3° | 39.0° |
| H7 | C8 | C9 | H9 | 3.5° | 142.0° |
| H7 | C8 | C9 | H8 | 144.4° | 2.5° |
