A1IGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | N01 | sing | 1.38Å | 1.43Å | Aromatic |
| C06 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N01 | C05 | sing | 1.37Å | 1.35Å | Aromatic |
| C11 | N02 | sing | 1.36Å | 1.40Å | Aromatic |
| C05 | N02 | doub | 1.31Å | 1.41Å | Aromatic |
| C05 | S01 | sing | 1.76Å | 1.83Å | |
| S01 | C04 | sing | 1.81Å | 1.92Å | |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| C03 | C02 | doub | 1.38Å | 1.43Å | Aromatic |
| C03 | N03 | sing | 1.32Å | 1.36Å | Aromatic |
| C02 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| N03 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | O01 | sing | 1.36Å | 1.39Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| O01 | C15 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| F03 | C16 | sing | 1.40Å | 1.33Å | |
| C15 | C16 | sing | 1.53Å | 1.58Å | |
| C16 | F01 | sing | 1.40Å | 1.37Å | |
| C16 | F02 | sing | 1.40Å | 1.34Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 121.3° | 120.4° |
| C08 | C07 | C06 | 119.4° | 119.9° |
| C08 | C07 | H10 | 120.3° | 120.1° |
| C07 | C08 | H11 | 119.3° | 119.8° |
| C08 | C09 | C10 | 120.7° | 120.5° |
| C09 | C08 | H11 | 119.3° | 119.8° |
| C08 | C09 | H12 | 119.6° | 119.8° |
| C07 | C06 | N01 | 132.3° | 133.9° |
| C07 | C06 | C11 | 118.4° | 119.9° |
| C06 | C07 | H10 | 120.3° | 120.1° |
| C09 | C10 | C11 | 118.1° | 119.8° |
| C09 | C10 | H1 | 120.9° | 120.1° |
| C10 | C09 | H12 | 119.6° | 119.8° |
| N01 | C06 | C11 | 109.2° | 106.2° |
| C06 | N01 | C05 | 106.2° | 107.2° |
| C06 | N01 | H14 | 126.9° | 126.4° |
| C06 | C11 | C10 | 122.0° | 119.5° |
| C06 | C11 | N02 | 106.0° | 107.1° |
| C10 | C11 | N02 | 132.0° | 133.4° |
| C11 | C10 | H1 | 120.9° | 120.1° |
| N01 | C05 | N02 | 110.8° | 109.9° |
| N01 | C05 | S01 | 130.3° | 125.1° |
| C05 | N01 | H14 | 126.9° | 126.4° |
| C11 | N02 | C05 | 107.8° | 109.6° |
| N02 | C05 | S01 | 118.9° | 125.1° |
| C05 | S01 | C04 | 118.2° | 100.0° |
| S01 | C04 | C03 | 120.2° | 109.5° |
| S01 | C04 | H8 | 106.7° | 109.4° |
| S01 | C04 | H9 | 106.7° | 109.5° |
| C04 | C03 | C02 | 121.2° | 119.6° |
| C04 | C03 | N03 | 118.2° | 119.6° |
| C03 | C04 | H8 | 106.7° | 109.5° |
| C03 | C04 | H9 | 106.7° | 109.5° |
| C01 | C02 | C03 | 120.3° | 120.5° |
| C01 | C02 | C14 | 121.1° | 120.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.5° |
| C02 | C03 | N03 | 120.6° | 120.9° |
| C03 | C02 | C14 | 118.6° | 119.1° |
| C03 | N03 | C12 | 119.1° | 121.8° |
| C02 | C14 | O01 | 120.1° | 120.8° |
| C02 | C14 | C13 | 120.2° | 118.3° |
| N03 | C12 | C13 | 124.2° | 120.8° |
| N03 | C12 | H13 | 117.9° | 119.6° |
| O01 | C14 | C13 | 119.6° | 120.8° |
| C14 | O01 | C15 | 115.5° | 117.0° |
| C14 | C13 | C12 | 117.2° | 119.1° |
| C14 | C13 | H2 | 121.3° | 120.5° |
| O01 | C15 | C16 | 109.0° | 109.5° |
| O01 | C15 | H3 | 109.6° | 109.5° |
| O01 | C15 | H4 | 109.6° | 109.4° |
| C12 | C13 | H2 | 121.4° | 120.4° |
| C13 | C12 | H13 | 117.9° | 119.6° |
| F03 | C16 | C15 | 116.8° | 109.5° |
| F03 | C16 | F01 | 104.2° | 109.4° |
| F03 | C16 | F02 | 106.5° | 109.5° |
| C15 | C16 | F01 | 109.8° | 109.5° |
| C15 | C16 | F02 | 115.0° | 109.5° |
| C16 | C15 | H3 | 109.6° | 109.4° |
| C16 | C15 | H4 | 109.6° | 109.5° |
| F01 | C16 | F02 | 103.1° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H11 | 180.0° | 179.1° |
| C08 | C07 | C06 | H10 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.0° | 0.6° |
| C08 | C07 | C06 | N01 | 179.9° | 179.4° |
| C08 | C07 | C06 | C11 | 0.1° | 0.5° |
| C07 | C08 | C09 | H12 | 180.0° | 179.5° |
| C09 | C08 | C07 | C06 | 0.1° | 0.8° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C08 | C07 | H10 | 179.9° | 179.7° |
| C07 | C06 | N01 | C11 | 179.8° | 179.9° |
| C07 | C06 | C11 | C10 | 0.1° | 0.0° |
| C07 | C06 | N01 | C05 | 179.8° | 180.0° |
| C07 | C06 | C11 | N02 | 179.9° | 180.0° |
| C06 | C07 | C08 | H11 | 179.9° | 180.0° |
| C07 | C06 | N01 | H14 | 0.2° | 0.0° |
| C09 | C10 | C11 | C06 | 0.0° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | N02 | 180.0° | 179.8° |
| C10 | C09 | C08 | H11 | 180.0° | 179.7° |
| N01 | C06 | C11 | C10 | 179.9° | 180.0° |
| C06 | N01 | C05 | H14 | 180.0° | 180.0° |
| N01 | C06 | C11 | N02 | 0.1° | 0.1° |
| C06 | N01 | C05 | N02 | 0.0° | 0.0° |
| C06 | N01 | C05 | S01 | 179.8° | 179.9° |
| N01 | C06 | C07 | H10 | 0.2° | 0.0° |
| C06 | C11 | C10 | N02 | 180.0° | 179.9° |
| C11 | C06 | N01 | C05 | 0.1° | 0.0° |
| C06 | C11 | N02 | C05 | 0.1° | 0.1° |
| C06 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C06 | C07 | H10 | 179.9° | 180.0° |
| C11 | C06 | N01 | H14 | 179.9° | 180.0° |
| C10 | C11 | N02 | C05 | 179.9° | 180.0° |
| C11 | C10 | C09 | H12 | 180.0° | 179.9° |
| N01 | C05 | N02 | C11 | 0.1° | 0.0° |
| N01 | C05 | N02 | S01 | 179.8° | 179.9° |
| N01 | C05 | S01 | C04 | 18.3° | 180.0° |
| C11 | N02 | C05 | S01 | 179.9° | 180.0° |
| N02 | C11 | C10 | H1 | 0.0° | 0.1° |
| N02 | C05 | S01 | C04 | 161.5° | 0.1° |
| N02 | C05 | N01 | H14 | 180.0° | 180.0° |
| C05 | S01 | C04 | C03 | 107.5° | 180.0° |
| C05 | S01 | C04 | H8 | 14.0° | 60.0° |
| C05 | S01 | C04 | H9 | 131.0° | 60.0° |
| S01 | C05 | N01 | H14 | 0.2° | 0.1° |
| S01 | C04 | C03 | H8 | 121.5° | 120.0° |
| S01 | C04 | C03 | H9 | 121.5° | 120.0° |
| S01 | C04 | C03 | C02 | 176.2° | 90.0° |
| S01 | C04 | C03 | N03 | 3.9° | 90.3° |
| S01 | C04 | H8 | H9 | 115.1° | 120.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | N03 | 179.9° | 179.8° |
| C04 | C03 | C02 | C14 | 179.9° | 180.0° |
| C04 | C03 | N03 | C12 | 179.9° | 180.0° |
| C03 | C04 | H8 | H9 | 115.1° | 120.0° |
| C01 | C02 | C03 | C14 | 179.9° | 179.9° |
| C01 | C02 | C03 | N03 | 179.9° | 179.7° |
| C01 | C02 | C14 | O01 | 0.1° | 0.0° |
| C01 | C02 | C14 | C13 | 180.0° | 180.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C03 | N03 | C12 | 0.0° | 0.2° |
| C03 | C02 | C14 | O01 | 179.8° | 179.9° |
| C03 | C02 | C14 | C13 | 0.0° | 0.0° |
| C03 | C02 | C01 | H5 | 89.9° | 90.0° |
| C03 | C02 | C01 | H6 | 150.0° | 30.0° |
| C03 | C02 | C01 | H7 | 30.0° | 150.0° |
| C02 | C03 | C04 | H8 | 62.3° | 150.1° |
| C02 | C03 | C04 | H9 | 54.7° | 30.1° |
| N03 | C03 | C02 | C14 | 0.0° | 0.2° |
| C03 | N03 | C12 | C13 | 0.0° | 0.0° |
| N03 | C03 | C04 | H8 | 117.7° | 29.7° |
| N03 | C03 | C04 | H9 | 125.4° | 149.7° |
| C03 | N03 | C12 | H13 | 180.0° | 180.0° |
| C02 | C14 | O01 | C13 | 179.9° | 179.9° |
| C02 | C14 | O01 | C15 | 133.9° | 180.0° |
| C02 | C14 | C13 | C12 | 0.0° | 0.2° |
| C02 | C14 | C13 | H2 | 180.0° | 180.0° |
| C14 | C02 | C01 | H5 | 90.0° | 90.0° |
| C14 | C02 | C01 | H6 | 30.0° | 150.0° |
| C14 | C02 | C01 | H7 | 150.0° | 30.0° |
| N03 | C12 | C13 | C14 | 0.0° | 0.2° |
| N03 | C12 | C13 | H13 | 180.0° | 180.0° |
| N03 | C12 | C13 | H2 | 180.0° | 180.0° |
| O01 | C14 | C13 | C12 | 179.8° | 179.7° |
| C14 | O01 | C15 | C16 | 174.7° | 180.0° |
| O01 | C14 | C13 | H2 | 0.2° | 0.1° |
| C14 | O01 | C15 | H3 | 54.8° | 60.0° |
| C14 | O01 | C15 | H4 | 65.4° | 60.0° |
| C13 | C14 | O01 | C15 | 46.3° | 0.1° |
| C14 | C13 | C12 | H2 | 180.0° | 179.8° |
| C14 | C13 | C12 | H13 | 179.9° | 179.8° |
| O01 | C15 | C16 | F03 | 15.6° | 60.0° |
| O01 | C15 | C16 | H3 | 119.9° | 120.0° |
| O01 | C15 | C16 | H4 | 119.9° | 120.0° |
| O01 | C15 | C16 | F01 | 133.9° | 60.0° |
| O01 | C15 | C16 | F02 | 110.4° | 180.0° |
| O01 | C15 | H3 | H4 | 120.2° | 120.0° |
| F03 | C16 | C15 | F01 | 118.3° | 120.0° |
| F03 | C16 | C15 | F02 | 126.0° | 120.0° |
| F03 | C16 | F01 | F02 | 111.1° | 120.0° |
| F03 | C16 | C15 | H3 | 135.6° | 60.0° |
| F03 | C16 | C15 | H4 | 104.3° | 180.0° |
| C15 | C16 | F01 | F02 | 123.0° | 120.0° |
| C16 | C15 | H3 | H4 | 120.2° | 120.0° |
| F01 | C16 | C15 | H3 | 106.2° | 180.0° |
| F01 | C16 | C15 | H4 | 14.0° | 60.0° |
| F02 | C16 | C15 | H3 | 9.5° | 60.0° |
| F02 | C16 | C15 | H4 | 129.7° | 60.0° |
| H1 | C10 | C09 | H12 | 0.1° | 0.2° |
| H2 | C13 | C12 | H13 | 0.0° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H10 | C07 | C08 | H11 | 0.1° | 0.6° |
| H11 | C08 | C09 | H12 | 0.0° | 0.4° |
