A1IWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CL | sing | 1.74Å | 1.69Å | |
| C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.33Å | Aromatic |
| N | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C | sing | 1.40Å | 1.40Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.36Å | |
| C4 | O | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C5 | C6 | sing | 1.54Å | 1.55Å | |
| C6 | N2 | sing | 1.48Å | 1.49Å | |
| N2 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C4 | sing | 1.55Å | 1.55Å | |
| N3 | C2 | sing | 1.39Å | 1.38Å | |
| N3 | C8 | sing | 1.36Å | 1.43Å | Aromatic |
| C8 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| N4 | C9 | sing | 1.36Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N3 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | H | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 120.7° | 120.8° |
| CL | C | C3 | 121.9° | 120.8° |
| C | C1 | N | 122.7° | 119.3° |
| C1 | C | C3 | 117.4° | 118.4° |
| C | C1 | H1 | 118.7° | 120.4° |
| C1 | N | C2 | 115.3° | 120.9° |
| N | C1 | H1 | 118.7° | 120.3° |
| N | C2 | N1 | 127.2° | 121.7° |
| N | C2 | N3 | 117.5° | 119.1° |
| C2 | N1 | C3 | 114.7° | 120.7° |
| N1 | C2 | N3 | 115.3° | 119.2° |
| N1 | C3 | C | 122.8° | 119.0° |
| N1 | C3 | O | 116.9° | 120.5° |
| C | C3 | O | 120.3° | 120.5° |
| C3 | O | C4 | 119.0° | 117.0° |
| O | C4 | C5 | 104.4° | 110.7° |
| O | C4 | C7 | 109.6° | 110.8° |
| O | C4 | H | 114.4° | 110.6° |
| C4 | C5 | C6 | 103.7° | 105.1° |
| C5 | C4 | C7 | 102.8° | 102.9° |
| C5 | C4 | H | 112.6° | 110.7° |
| C4 | C5 | H2 | 110.9° | 110.3° |
| C4 | C5 | H3 | 110.9° | 110.3° |
| C5 | C6 | N2 | 107.5° | 107.1° |
| C6 | C5 | H2 | 110.9° | 110.3° |
| C6 | C5 | H3 | 110.9° | 110.3° |
| C5 | C6 | H4 | 110.0° | 109.9° |
| C5 | C6 | H5 | 110.0° | 109.9° |
| C6 | N2 | C7 | 107.4° | 105.8° |
| N2 | C6 | H4 | 110.0° | 109.9° |
| N2 | C6 | H5 | 109.9° | 109.9° |
| C6 | N2 | H6 | 110.0° | 111.0° |
| N2 | C7 | C4 | 106.8° | 103.3° |
| N2 | C7 | H7 | 110.1° | 110.7° |
| N2 | C7 | H8 | 110.1° | 110.8° |
| C7 | N2 | H6 | 110.0° | 111.0° |
| C7 | C4 | H | 112.2° | 110.9° |
| C4 | C7 | H7 | 110.1° | 110.6° |
| C4 | C7 | H8 | 110.1° | 110.7° |
| C2 | N3 | C8 | 124.7° | 126.4° |
| C2 | N3 | C14 | 128.8° | 126.4° |
| N3 | C8 | N4 | 112.1° | 110.0° |
| C8 | N3 | C14 | 106.5° | 107.2° |
| N3 | C8 | H9 | 124.0° | 125.0° |
| C8 | N4 | C9 | 105.9° | 109.7° |
| N4 | C8 | H9 | 124.0° | 125.0° |
| N4 | C9 | C10 | 128.1° | 133.5° |
| N4 | C9 | C14 | 111.0° | 107.0° |
| C9 | C10 | C11 | 117.2° | 119.8° |
| C10 | C9 | C14 | 121.0° | 119.5° |
| C9 | C10 | H10 | 121.4° | 120.1° |
| C10 | C11 | C12 | 121.9° | 120.6° |
| C11 | C10 | H10 | 121.4° | 120.1° |
| C10 | C11 | H11 | 119.1° | 119.7° |
| C11 | C12 | C13 | 122.0° | 120.4° |
| C11 | C12 | H12 | 119.0° | 119.8° |
| C12 | C11 | H11 | 119.0° | 119.7° |
| C12 | C13 | C14 | 116.9° | 119.9° |
| C12 | C13 | H13 | 121.5° | 120.1° |
| C13 | C12 | H12 | 119.0° | 119.8° |
| C13 | C14 | N3 | 134.2° | 134.1° |
| C13 | C14 | C9 | 121.2° | 120.0° |
| C14 | C13 | H13 | 121.6° | 120.0° |
| N3 | C14 | C9 | 104.6° | 106.0° |
| H2 | C5 | H3 | 109.5° | 110.4° |
| H4 | C6 | H5 | 109.5° | 110.1° |
| H7 | C7 | H8 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | C3 | 179.9° | 180.0° |
| CL | C | C1 | N | 179.8° | 180.0° |
| CL | C | C3 | N1 | 179.5° | 180.0° |
| CL | C | C3 | O | 0.8° | 0.0° |
| CL | C | C1 | H1 | 0.2° | 0.1° |
| C | C1 | N | H1 | 180.0° | 179.9° |
| C | C1 | N | C2 | 0.3° | 0.0° |
| C1 | C | C3 | N1 | 0.6° | 0.0° |
| C1 | C | C3 | O | 179.3° | 180.0° |
| C1 | N | C2 | N1 | 0.6° | 0.0° |
| N | C1 | C | C3 | 0.3° | 0.0° |
| C1 | N | C2 | N3 | 179.3° | 180.0° |
| N | C2 | N1 | N3 | 179.9° | 180.0° |
| N | C2 | N1 | C3 | 0.9° | 0.0° |
| N | C2 | N3 | C8 | 0.5° | 180.0° |
| N | C2 | N3 | C14 | 179.4° | 0.3° |
| C2 | N | C1 | H1 | 179.8° | 179.9° |
| C2 | N1 | C3 | C | 0.8° | 0.0° |
| C2 | N1 | C3 | O | 179.6° | 179.9° |
| N1 | C2 | N3 | C8 | 179.4° | 0.0° |
| N1 | C2 | N3 | C14 | 0.6° | 179.7° |
| N1 | C3 | C | O | 178.7° | 180.0° |
| N1 | C3 | O | C4 | 27.4° | 0.0° |
| C3 | N1 | C2 | N3 | 179.1° | 180.0° |
| C | C3 | O | C4 | 153.8° | 180.0° |
| C3 | C | C1 | H1 | 179.8° | 179.9° |
| C3 | O | C4 | C5 | 99.8° | 150.0° |
| C3 | O | C4 | C7 | 150.7° | 96.5° |
| C3 | O | C4 | H | 23.6° | 26.9° |
| O | C4 | C5 | C7 | 114.4° | 118.4° |
| O | C4 | C5 | H | 124.7° | 123.0° |
| O | C4 | C5 | C6 | 80.7° | 140.3° |
| O | C4 | C7 | N2 | 79.9° | 155.8° |
| O | C4 | C7 | H | 128.3° | 123.2° |
| O | C4 | C5 | H2 | 38.4° | 21.4° |
| O | C4 | C5 | H3 | 160.2° | 100.7° |
| O | C4 | C7 | H7 | 39.7° | 85.8° |
| O | C4 | C7 | H8 | 160.5° | 37.1° |
| C4 | C5 | C6 | H2 | 119.1° | 118.9° |
| C4 | C5 | C6 | H3 | 119.1° | 118.9° |
| C4 | C5 | C6 | N2 | 25.8° | 1.2° |
| C5 | C4 | C7 | N2 | 30.7° | 37.4° |
| C5 | C4 | C7 | H | 121.2° | 118.4° |
| C4 | C5 | H2 | H3 | 122.7° | 122.1° |
| C4 | C5 | C6 | H4 | 93.8° | 118.1° |
| C4 | C5 | C6 | H5 | 145.5° | 120.6° |
| C5 | C4 | C7 | H7 | 150.3° | 155.9° |
| C5 | C4 | C7 | H8 | 88.9° | 81.2° |
| C5 | C6 | N2 | H4 | 119.7° | 119.4° |
| C5 | C6 | N2 | H5 | 119.7° | 119.4° |
| C5 | C6 | N2 | C7 | 6.7° | 25.3° |
| C6 | C5 | C4 | C7 | 33.7° | 21.9° |
| C6 | C5 | C4 | H | 154.6° | 96.6° |
| C6 | C5 | H2 | H3 | 122.7° | 122.2° |
| C5 | C6 | H4 | H5 | 120.9° | 121.2° |
| C5 | C6 | N2 | H6 | 126.4° | 145.9° |
| C6 | N2 | C7 | H6 | 119.7° | 120.5° |
| C6 | N2 | C7 | C4 | 14.9° | 39.2° |
| N2 | C6 | C5 | H2 | 144.9° | 120.1° |
| N2 | C6 | C5 | H3 | 93.2° | 117.7° |
| N2 | C6 | H4 | H5 | 120.9° | 121.2° |
| C6 | N2 | C7 | H7 | 134.5° | 157.6° |
| C6 | N2 | C7 | H8 | 104.6° | 79.3° |
| N2 | C7 | C4 | H7 | 119.6° | 118.4° |
| N2 | C7 | C4 | H8 | 119.6° | 118.7° |
| N2 | C7 | C4 | H | 151.8° | 81.0° |
| C7 | N2 | C6 | H4 | 113.0° | 94.0° |
| C7 | N2 | C6 | H5 | 126.4° | 144.7° |
| N2 | C7 | H7 | H8 | 121.2° | 123.2° |
| C7 | C4 | C5 | H2 | 152.8° | 97.0° |
| C7 | C4 | C5 | H3 | 85.4° | 140.9° |
| C4 | C7 | H7 | H8 | 121.2° | 123.0° |
| C4 | C7 | N2 | H6 | 104.8° | 159.7° |
| C2 | N3 | C8 | C14 | 180.0° | 179.7° |
| C2 | N3 | C8 | N4 | 179.6° | 180.0° |
| C2 | N3 | C14 | C13 | 0.6° | 0.0° |
| C2 | N3 | C14 | C9 | 179.7° | 179.9° |
| C2 | N3 | C8 | H9 | 0.4° | 0.1° |
| N3 | C8 | N4 | H9 | 180.0° | 180.0° |
| N3 | C8 | N4 | C9 | 0.3° | 0.2° |
| C8 | N3 | C14 | C13 | 179.5° | 179.7° |
| C8 | N3 | C14 | C9 | 0.2° | 0.2° |
| C8 | N4 | C9 | C10 | 179.8° | 179.8° |
| N4 | C8 | N3 | C14 | 0.3° | 0.3° |
| C8 | N4 | C9 | C14 | 0.1° | 0.0° |
| N4 | C9 | C10 | C14 | 179.9° | 179.8° |
| N4 | C9 | C10 | C11 | 179.9° | 179.8° |
| N4 | C9 | C14 | C13 | 179.7° | 179.9° |
| N4 | C9 | C14 | N3 | 0.1° | 0.1° |
| C9 | N4 | C8 | H9 | 179.7° | 179.8° |
| N4 | C9 | C10 | H10 | 0.1° | 0.2° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.3° | 0.0° |
| C10 | C9 | C14 | N3 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 0.4° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C14 | N3 | C9 | 179.7° | 180.0° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C14 | N3 | C8 | H9 | 179.6° | 179.8° |
| N3 | C14 | C13 | H13 | 0.1° | 0.0° |
| C14 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C14 | C13 | H13 | 179.6° | 180.0° |
| H | C4 | C5 | H2 | 86.3° | 144.5° |
| H | C4 | C5 | H3 | 35.5° | 22.3° |
| H | C4 | C7 | H7 | 88.6° | 37.4° |
| H | C4 | C7 | H8 | 32.3° | 160.3° |
| H2 | C5 | C6 | H4 | 25.3° | 0.8° |
| H2 | C5 | C6 | H5 | 95.4° | 120.5° |
| H3 | C5 | C6 | H4 | 147.1° | 123.0° |
| H3 | C5 | C6 | H5 | 26.4° | 1.7° |
| H4 | C6 | N2 | H6 | 6.7° | 26.5° |
| H5 | C6 | N2 | H6 | 113.9° | 94.8° |
| H7 | C7 | N2 | H6 | 14.8° | 81.8° |
| H8 | C7 | N2 | H6 | 135.7° | 41.2° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
| H12 | C12 | C11 | H11 | 0.0° | 0.0° |
