A1I8W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.44Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C03 | C20 | sing | 1.53Å | 1.54Å | |
| C04 | N05 | sing | 1.46Å | 1.49Å | |
| N06 | N05 | sing | 1.29Å | 1.40Å | Aromatic |
| N06 | N07 | doub | 1.29Å | 1.28Å | Aromatic |
| N05 | C09 | sing | 1.35Å | 1.40Å | Aromatic |
| N07 | C08 | sing | 1.35Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.37Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.48Å | 1.47Å | |
| C17 | C16 | sing | 1.46Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.45Å | Aromatic |
| CL12 | C11 | sing | 1.74Å | 1.74Å | |
| C18 | N19 | sing | 1.37Å | 1.43Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | N14 | doub | 1.33Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 105.1° | 109.4° |
| O01 | C02 | H6 | 110.6° | 109.4° |
| O01 | C02 | H7 | 110.6° | 109.5° |
| C02 | O01 | H14 | 109.5° | 113.9° |
| C02 | C03 | C04 | 108.6° | 109.4° |
| C02 | C03 | C20 | 108.7° | 109.4° |
| C03 | C02 | H6 | 110.6° | 109.5° |
| C03 | C02 | H7 | 110.6° | 109.5° |
| C02 | C03 | H8 | 109.4° | 109.5° |
| C04 | C03 | C20 | 111.0° | 109.5° |
| C03 | C04 | N05 | 115.2° | 109.5° |
| C04 | C03 | H8 | 109.7° | 109.5° |
| C03 | C04 | H9 | 108.0° | 109.5° |
| C03 | C04 | H10 | 108.1° | 109.5° |
| C03 | C20 | H3 | 109.5° | 109.5° |
| C03 | C20 | H4 | 109.5° | 109.4° |
| C03 | C20 | H5 | 109.5° | 109.5° |
| C20 | C03 | H8 | 109.4° | 109.5° |
| C04 | N05 | N06 | 127.2° | 125.7° |
| C04 | N05 | C09 | 124.4° | 125.7° |
| N05 | C04 | H9 | 108.0° | 109.5° |
| N05 | C04 | H10 | 108.0° | 109.5° |
| N05 | N06 | N07 | 109.6° | 110.5° |
| N06 | N05 | C09 | 108.4° | 108.5° |
| N06 | N07 | C08 | 108.8° | 108.8° |
| N05 | C09 | C08 | 105.2° | 106.0° |
| N05 | C09 | H11 | 127.4° | 126.9° |
| N07 | C08 | C09 | 108.0° | 106.1° |
| N07 | C08 | C10 | 125.5° | 127.0° |
| C09 | C08 | C10 | 126.5° | 126.9° |
| C08 | C09 | H11 | 127.4° | 127.0° |
| C08 | C10 | C16 | 119.4° | 121.2° |
| C08 | C10 | C11 | 121.7° | 121.0° |
| C16 | C17 | C18 | 108.0° | 106.9° |
| C17 | C16 | C10 | 138.3° | 134.3° |
| C17 | C16 | C15 | 106.0° | 106.3° |
| C16 | C17 | H2 | 126.0° | 126.5° |
| C17 | C18 | N19 | 110.9° | 109.9° |
| C18 | C17 | H2 | 126.0° | 126.6° |
| C17 | C18 | H12 | 124.6° | 125.1° |
| C16 | C10 | C11 | 118.8° | 117.8° |
| C10 | C16 | C15 | 115.7° | 119.4° |
| C10 | C11 | CL12 | 122.0° | 120.4° |
| C10 | C11 | C13 | 120.5° | 119.2° |
| C16 | C15 | N19 | 109.1° | 107.0° |
| C16 | C15 | N14 | 125.6° | 120.0° |
| CL12 | C11 | C13 | 117.5° | 120.4° |
| C18 | N19 | C15 | 105.9° | 110.0° |
| N19 | C18 | H12 | 124.5° | 125.0° |
| C18 | N19 | H13 | 127.0° | 125.0° |
| C11 | C13 | N14 | 124.5° | 121.7° |
| C11 | C13 | H1 | 117.7° | 119.1° |
| N19 | C15 | N14 | 125.3° | 133.1° |
| C15 | N19 | H13 | 127.0° | 125.0° |
| C15 | N14 | C13 | 114.8° | 121.9° |
| N14 | C13 | H1 | 117.8° | 119.1° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H3 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.4° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H6 | 119.3° | 120.0° |
| O01 | C02 | C03 | H7 | 119.3° | 120.0° |
| O01 | C02 | C03 | C04 | 4.8° | 175.0° |
| O01 | C02 | C03 | C20 | 116.1° | 65.1° |
| O01 | C02 | H6 | H7 | 122.0° | 120.0° |
| O01 | C02 | C03 | H8 | 124.5° | 55.0° |
| C02 | C03 | C04 | C20 | 119.4° | 119.9° |
| C02 | C03 | C04 | H8 | 119.5° | 120.0° |
| C02 | C03 | C20 | H8 | 119.4° | 120.0° |
| C02 | C03 | C04 | N05 | 174.5° | 175.0° |
| C02 | C03 | C20 | H3 | 180.0° | 60.1° |
| C02 | C03 | C20 | H4 | 60.0° | 180.0° |
| C02 | C03 | C20 | H5 | 60.0° | 60.0° |
| C03 | C02 | H6 | H7 | 122.0° | 120.1° |
| C02 | C03 | C04 | H9 | 64.7° | 55.0° |
| C02 | C03 | C04 | H10 | 53.6° | 64.9° |
| C03 | C02 | O01 | H14 | 180.0° | 180.0° |
| C04 | C03 | C20 | H8 | 121.3° | 120.1° |
| C03 | C04 | N05 | H9 | 120.8° | 120.0° |
| C03 | C04 | N05 | H10 | 120.8° | 120.0° |
| C03 | C04 | N05 | N06 | 32.3° | 55.0° |
| C03 | C04 | N05 | C09 | 148.9° | 125.0° |
| C04 | C03 | C20 | H3 | 60.6° | 180.0° |
| C04 | C03 | C20 | H4 | 59.4° | 60.1° |
| C04 | C03 | C20 | H5 | 179.4° | 59.9° |
| C04 | C03 | C02 | H6 | 124.2° | 65.0° |
| C04 | C03 | C02 | H7 | 114.5° | 55.0° |
| C03 | C04 | H9 | H10 | 117.4° | 120.0° |
| C20 | C03 | C04 | N05 | 55.0° | 65.0° |
| C03 | C20 | H3 | H4 | 120.0° | 119.9° |
| C03 | C20 | H3 | H5 | 120.0° | 120.1° |
| C03 | C20 | H4 | H5 | 120.0° | 120.1° |
| C20 | C03 | C02 | H6 | 3.2° | 54.9° |
| C20 | C03 | C02 | H7 | 124.6° | 175.0° |
| C20 | C03 | C04 | H9 | 175.9° | 174.9° |
| C20 | C03 | C04 | H10 | 65.8° | 55.0° |
| C04 | N05 | N06 | C09 | 179.0° | 180.0° |
| C04 | N05 | N06 | N07 | 179.2° | 179.8° |
| C04 | N05 | C09 | C08 | 179.9° | 180.0° |
| N05 | C04 | C03 | H8 | 66.1° | 55.1° |
| N05 | C04 | H9 | H10 | 117.4° | 120.0° |
| C04 | N05 | C09 | H11 | 0.1° | 0.1° |
| N05 | N06 | N07 | C08 | 0.5° | 0.4° |
| N06 | N05 | C09 | C08 | 0.9° | 0.1° |
| N06 | N05 | C04 | H9 | 88.6° | 175.0° |
| N06 | N05 | C04 | H10 | 153.1° | 65.0° |
| N06 | N05 | C09 | H11 | 179.1° | 179.9° |
| N07 | N06 | N05 | C09 | 0.3° | 0.3° |
| N06 | N07 | C08 | C09 | 1.0° | 0.3° |
| N06 | N07 | C08 | C10 | 177.6° | 179.9° |
| N05 | C09 | C08 | N07 | 1.1° | 0.2° |
| N05 | C09 | C08 | H11 | 180.0° | 179.9° |
| N05 | C09 | C08 | C10 | 177.7° | 180.0° |
| C09 | N05 | C04 | H9 | 90.3° | 5.0° |
| C09 | N05 | C04 | H10 | 28.0° | 114.9° |
| N07 | C08 | C09 | C10 | 176.5° | 179.8° |
| N07 | C08 | C10 | C16 | 141.8° | 133.4° |
| N07 | C08 | C10 | C11 | 34.4° | 46.8° |
| N07 | C08 | C09 | H11 | 178.9° | 179.7° |
| C09 | C08 | C10 | C16 | 34.1° | 46.9° |
| C09 | C08 | C10 | C11 | 149.6° | 132.9° |
| C08 | C10 | C16 | C17 | 3.7° | 0.2° |
| C08 | C10 | C16 | C11 | 176.4° | 179.8° |
| C08 | C10 | C16 | C15 | 178.5° | 179.7° |
| C08 | C10 | C11 | CL12 | 3.6° | 0.2° |
| C08 | C10 | C11 | C13 | 177.8° | 179.7° |
| C10 | C08 | C09 | H11 | 2.3° | 0.1° |
| C16 | C17 | C18 | H2 | 180.0° | 179.9° |
| C17 | C16 | C10 | C15 | 177.8° | 180.0° |
| C17 | C16 | C10 | C11 | 180.0° | 179.9° |
| C16 | C17 | C18 | N19 | 0.4° | 0.0° |
| C17 | C16 | C15 | N19 | 0.6° | 0.0° |
| C17 | C16 | C15 | N14 | 179.7° | 180.0° |
| C16 | C17 | C18 | H12 | 179.7° | 180.0° |
| C18 | C17 | C16 | C10 | 178.5° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C17 | C18 | N19 | H12 | 180.0° | 180.0° |
| C17 | C18 | N19 | C15 | 0.0° | 0.0° |
| C17 | C18 | N19 | H13 | 180.0° | 180.0° |
| C16 | C10 | C11 | CL12 | 179.8° | 180.0° |
| C16 | C10 | C11 | C13 | 1.5° | 0.1° |
| C10 | C16 | C15 | N19 | 179.1° | 180.0° |
| C10 | C16 | C15 | N14 | 1.8° | 0.0° |
| C10 | C16 | C17 | H2 | 1.5° | 0.1° |
| C11 | C10 | C16 | C15 | 2.1° | 0.1° |
| C10 | C11 | CL12 | C13 | 178.7° | 180.0° |
| C10 | C11 | C13 | N14 | 0.3° | 0.1° |
| C10 | C11 | C13 | H1 | 179.7° | 180.0° |
| C16 | C15 | N19 | C18 | 0.4° | 0.0° |
| C16 | C15 | N19 | N14 | 179.2° | 180.0° |
| C16 | C15 | N14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C17 | H2 | 179.4° | 179.9° |
| C16 | C15 | N19 | H13 | 179.7° | 180.0° |
| CL12 | C11 | C13 | N14 | 179.0° | 180.0° |
| CL12 | C11 | C13 | H1 | 1.0° | 0.0° |
| C18 | N19 | C15 | H13 | 180.0° | 179.9° |
| C18 | N19 | C15 | N14 | 179.5° | 180.0° |
| N19 | C18 | C17 | H2 | 179.6° | 179.9° |
| C11 | C13 | N14 | C15 | 0.2° | 0.0° |
| C11 | C13 | N14 | H1 | 180.0° | 180.0° |
| N19 | C15 | N14 | C13 | 179.6° | 180.0° |
| C15 | N19 | C18 | H12 | 180.0° | 180.0° |
| C15 | N14 | C13 | H1 | 179.8° | 180.0° |
| N14 | C15 | N19 | H13 | 0.5° | 0.0° |
| H2 | C17 | C18 | H12 | 0.3° | 0.1° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H3 | C20 | C03 | H8 | 60.6° | 59.9° |
| H4 | C20 | C03 | H8 | 179.3° | 60.0° |
| H5 | C20 | C03 | H8 | 59.4° | 180.0° |
| H6 | C02 | C03 | H8 | 116.2° | 175.0° |
| H6 | C02 | O01 | H14 | 60.7° | 60.0° |
| H7 | C02 | C03 | H8 | 5.2° | 65.0° |
| H7 | C02 | O01 | H14 | 60.7° | 60.0° |
| H8 | C03 | C04 | H9 | 54.8° | 65.0° |
| H8 | C03 | C04 | H10 | 173.1° | 175.1° |
| H12 | C18 | N19 | H13 | 0.0° | 0.1° |
