A1CG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR19 | C18 | sing | 1.89Å | 1.94Å | |
| C20 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.37Å | Aromatic |
| C17 | N16 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | N23 | sing | 1.38Å | 1.42Å | Aromatic |
| N16 | C10 | sing | 1.35Å | 1.40Å | Aromatic |
| C22 | N23 | sing | 1.37Å | 1.39Å | Aromatic |
| N23 | C09 | sing | 1.37Å | 1.44Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| O15 | C11 | sing | 1.35Å | 1.38Å | Aromatic |
| O15 | C14 | sing | 1.34Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| N08 | C07 | sing | 1.40Å | 1.43Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C07 | C02 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.50Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N08 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR19 | C18 | C20 | 119.4° | 120.3° |
| BR19 | C18 | C17 | 117.6° | 120.3° |
| C18 | C20 | C21 | 118.0° | 119.8° |
| C20 | C18 | C17 | 123.1° | 119.4° |
| C18 | C20 | H2 | 121.0° | 120.1° |
| C20 | C21 | C22 | 120.4° | 120.4° |
| C21 | C20 | H2 | 121.0° | 120.1° |
| C20 | C21 | H3 | 119.8° | 119.8° |
| C18 | C17 | N16 | 133.1° | 131.9° |
| C18 | C17 | N23 | 117.0° | 119.5° |
| C21 | C22 | N23 | 121.8° | 120.6° |
| C22 | C21 | H3 | 119.8° | 119.8° |
| C21 | C22 | H4 | 119.1° | 119.7° |
| N16 | C17 | N23 | 109.9° | 108.6° |
| C17 | N16 | C10 | 106.5° | 109.2° |
| C17 | N23 | C22 | 119.7° | 120.4° |
| C17 | N23 | C09 | 107.6° | 107.3° |
| N16 | C10 | C09 | 111.6° | 108.0° |
| N16 | C10 | C11 | 120.1° | 126.0° |
| C22 | N23 | C09 | 132.7° | 132.3° |
| N23 | C22 | H4 | 119.1° | 119.7° |
| N23 | C09 | C10 | 104.4° | 106.8° |
| N23 | C09 | N08 | 123.8° | 126.6° |
| C09 | C10 | C11 | 128.3° | 126.0° |
| C10 | C09 | N08 | 131.8° | 126.6° |
| C10 | C11 | O15 | 120.3° | 126.0° |
| C10 | C11 | C12 | 130.2° | 125.9° |
| C11 | O15 | C14 | 106.4° | 109.4° |
| O15 | C11 | C12 | 109.5° | 108.1° |
| O15 | C14 | C13 | 111.1° | 108.7° |
| O15 | C14 | H13 | 124.4° | 125.6° |
| C09 | N08 | C07 | 125.8° | 120.0° |
| C09 | N08 | H14 | 117.1° | 120.0° |
| C11 | C12 | C13 | 107.3° | 106.7° |
| C11 | C12 | H12 | 126.4° | 126.6° |
| C14 | C13 | C12 | 105.6° | 107.1° |
| C14 | C13 | H1 | 127.2° | 126.5° |
| C13 | C14 | H13 | 124.4° | 125.7° |
| C05 | C06 | C07 | 121.8° | 119.9° |
| C06 | C05 | C04 | 120.1° | 120.1° |
| C06 | C05 | H10 | 120.0° | 119.9° |
| C05 | C06 | H11 | 119.1° | 120.1° |
| C06 | C07 | N08 | 120.1° | 120.1° |
| C06 | C07 | C02 | 118.4° | 119.8° |
| C07 | C06 | H11 | 119.1° | 120.0° |
| N08 | C07 | C02 | 121.5° | 120.1° |
| C07 | N08 | H14 | 117.1° | 120.0° |
| C05 | C04 | C03 | 118.7° | 120.2° |
| C05 | C04 | H9 | 120.7° | 120.0° |
| C04 | C05 | H10 | 119.9° | 119.9° |
| C12 | C13 | H1 | 127.2° | 126.4° |
| C13 | C12 | H12 | 126.4° | 126.7° |
| C07 | C02 | C03 | 118.6° | 120.0° |
| C07 | C02 | C01 | 121.4° | 120.0° |
| C04 | C03 | C02 | 122.3° | 120.1° |
| C04 | C03 | H8 | 118.8° | 120.0° |
| C03 | C04 | H9 | 120.6° | 119.9° |
| C03 | C02 | C01 | 120.0° | 120.0° |
| C02 | C03 | H8 | 118.8° | 120.0° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR19 | C18 | C20 | C17 | 180.0° | 179.8° |
| BR19 | C18 | C20 | C21 | 180.0° | 180.0° |
| BR19 | C18 | C17 | N16 | 0.1° | 0.2° |
| BR19 | C18 | C17 | N23 | 180.0° | 179.9° |
| BR19 | C18 | C20 | H2 | 0.0° | 0.2° |
| C18 | C20 | C21 | H2 | 180.0° | 179.8° |
| C18 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C18 | C17 | N16 | 179.9° | 180.0° |
| C20 | C18 | C17 | N23 | 0.0° | 0.3° |
| C18 | C20 | C21 | H3 | 179.9° | 179.9° |
| C21 | C20 | C18 | C17 | 0.0° | 0.2° |
| C20 | C21 | C22 | H3 | 180.0° | 179.9° |
| C20 | C21 | C22 | N23 | 0.1° | 0.1° |
| C20 | C21 | C22 | H4 | 180.0° | 179.9° |
| C18 | C17 | N16 | N23 | 179.9° | 179.7° |
| C18 | C17 | N16 | C10 | 179.9° | 180.0° |
| C18 | C17 | N23 | C22 | 0.0° | 0.3° |
| C18 | C17 | N23 | C09 | 179.9° | 179.8° |
| C17 | C18 | C20 | H2 | 180.0° | 180.0° |
| C21 | C22 | N23 | C17 | 0.0° | 0.1° |
| C21 | C22 | N23 | H4 | 180.0° | 180.0° |
| C21 | C22 | N23 | C09 | 179.9° | 179.5° |
| C22 | C21 | C20 | H2 | 180.0° | 179.8° |
| N16 | C17 | N23 | C22 | 179.9° | 180.0° |
| N16 | C17 | N23 | C09 | 0.0° | 0.5° |
| C17 | N16 | C10 | C09 | 0.3° | 0.1° |
| C17 | N16 | C10 | C11 | 179.9° | 179.7° |
| N23 | C17 | N16 | C10 | 0.2° | 0.3° |
| C17 | N23 | C22 | C09 | 179.9° | 179.4° |
| C17 | N23 | C09 | C10 | 0.2° | 0.4° |
| C17 | N23 | C09 | N08 | 179.8° | 179.6° |
| C17 | N23 | C22 | H4 | 180.0° | 180.0° |
| N16 | C10 | C09 | N23 | 0.3° | 0.2° |
| N16 | C10 | C09 | C11 | 179.5° | 179.8° |
| N16 | C10 | C11 | O15 | 7.4° | 145.5° |
| N16 | C10 | C09 | N08 | 179.9° | 179.8° |
| N16 | C10 | C11 | C12 | 172.5° | 34.8° |
| C22 | N23 | C09 | C10 | 179.9° | 179.9° |
| C22 | N23 | C09 | N08 | 0.3° | 0.1° |
| N23 | C22 | C21 | H3 | 179.9° | 180.0° |
| N23 | C09 | C10 | N08 | 179.6° | 180.0° |
| N23 | C09 | C10 | C11 | 179.8° | 180.0° |
| N23 | C09 | N08 | C07 | 71.5° | 75.9° |
| C09 | N23 | C22 | H4 | 0.1° | 0.6° |
| N23 | C09 | N08 | H14 | 108.5° | 104.1° |
| C09 | C10 | C11 | O15 | 173.1° | 34.8° |
| C09 | C10 | C11 | C12 | 7.0° | 145.0° |
| C10 | C09 | N08 | C07 | 108.0° | 104.1° |
| C10 | C09 | N08 | H14 | 72.0° | 75.9° |
| C10 | C11 | O15 | C12 | 179.9° | 179.8° |
| C10 | C11 | O15 | C14 | 180.0° | 179.8° |
| C11 | C10 | C09 | N08 | 0.6° | 0.1° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 0.0° | 0.1° |
| C11 | O15 | C14 | C13 | 0.1° | 0.2° |
| O15 | C11 | C12 | C13 | 0.1° | 0.2° |
| O15 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | O15 | C14 | H13 | 179.9° | 179.9° |
| C14 | O15 | C11 | C12 | 0.1° | 0.0° |
| O15 | C14 | C13 | H13 | 180.0° | 180.0° |
| O15 | C14 | C13 | C12 | 0.0° | 0.3° |
| O15 | C14 | C13 | H1 | 179.9° | 180.0° |
| C09 | N08 | C07 | C06 | 4.6° | 5.7° |
| C09 | N08 | C07 | H14 | 180.0° | 180.0° |
| C09 | N08 | C07 | C02 | 175.6° | 174.8° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.9° | 179.8° |
| C05 | C06 | C07 | H11 | 180.0° | 179.7° |
| C05 | C06 | C07 | N08 | 179.7° | 180.0° |
| C06 | C05 | C04 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C02 | 0.0° | 0.6° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H9 | 179.8° | 179.9° |
| C06 | C07 | N08 | C02 | 179.8° | 179.5° |
| C07 | C06 | C05 | C04 | 0.2° | 0.3° |
| C06 | C07 | C02 | C03 | 0.2° | 0.5° |
| C06 | C07 | C02 | C01 | 180.0° | 179.7° |
| C07 | C06 | C05 | H10 | 179.8° | 179.7° |
| C06 | C07 | N08 | H14 | 175.3° | 174.3° |
| N08 | C07 | C02 | C03 | 179.9° | 180.0° |
| N08 | C07 | C02 | C01 | 0.2° | 0.2° |
| N08 | C07 | C06 | H11 | 0.3° | 0.3° |
| C05 | C04 | C03 | H9 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C04 | C05 | C06 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C07 | C02 | C03 | C04 | 0.2° | 0.2° |
| C07 | C02 | C03 | C01 | 179.9° | 179.8° |
| C07 | C02 | C01 | H5 | 90.0° | 90.2° |
| C07 | C02 | C01 | H6 | 150.0° | 29.8° |
| C07 | C02 | C01 | H7 | 30.0° | 149.8° |
| C07 | C02 | C03 | H8 | 179.8° | 179.7° |
| C02 | C07 | C06 | H11 | 180.0° | 179.7° |
| C02 | C07 | N08 | H14 | 4.4° | 5.2° |
| C04 | C03 | C02 | H8 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 180.0° | 180.0° |
| C03 | C04 | C05 | H10 | 179.8° | 180.0° |
| C03 | C02 | C01 | H5 | 90.1° | 90.0° |
| C03 | C02 | C01 | H6 | 29.9° | 150.0° |
| C03 | C02 | C01 | H7 | 149.9° | 30.0° |
| C02 | C03 | C04 | H9 | 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° |
| C01 | C02 | C03 | H8 | 0.1° | 0.1° |
| H1 | C13 | C12 | H12 | 0.0° | 0.0° |
| H1 | C13 | C14 | H13 | 0.0° | 0.0° |
| H2 | C20 | C21 | H3 | 0.0° | 0.1° |
| H3 | C21 | C22 | H4 | 0.0° | 0.1° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C03 | C04 | H9 | 0.0° | 0.1° |
| H9 | C04 | C05 | H10 | 0.2° | 0.1° |
| H10 | C05 | C06 | H11 | 0.2° | 0.0° |
