A1JGV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.21Å | |
| N04 | C03 | sing | 1.47Å | 1.47Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| F11 | C10 | sing | 1.35Å | 1.35Å | |
| C12 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| F13 | C12 | sing | 1.35Å | 1.36Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C14 | N04 | sing | 1.35Å | 1.49Å | |
| O15 | C14 | doub | 1.22Å | 1.23Å | |
| C03 | C02 | sing | 1.52Å | 1.50Å | |
| N16 | C02 | sing | 1.35Å | 1.46Å | |
| C17 | N16 | sing | 1.40Å | 1.43Å | |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| BR20 | C19 | sing | 1.89Å | 1.97Å | |
| C21 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.30Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C08 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | N16 | sing | 1.34Å | 1.48Å | |
| C17 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 126.3° | 127.1° |
| O01 | C02 | N16 | 128.2° | 127.1° |
| C03 | N04 | C05 | 124.4° | 126.7° |
| C03 | N04 | C14 | 109.0° | 106.6° |
| N04 | C03 | C02 | 108.4° | 103.6° |
| N04 | C03 | H031 | 109.7° | 110.6° |
| N04 | C03 | H032 | 109.7° | 110.7° |
| C05 | C06 | C07 | 115.2° | 119.9° |
| C05 | C06 | C09 | 126.5° | 120.0° |
| C06 | C05 | N04 | 126.7° | 109.4° |
| C06 | C05 | H052 | 105.0° | 109.5° |
| C06 | C05 | H051 | 105.0° | 109.4° |
| C08 | C07 | C06 | 122.9° | 120.1° |
| C07 | C08 | C12 | 118.9° | 120.0° |
| C08 | C07 | H071 | 118.5° | 120.0° |
| C07 | C08 | H081 | 120.6° | 120.0° |
| C07 | C06 | C09 | 118.1° | 120.1° |
| C06 | C07 | H071 | 118.6° | 119.9° |
| C06 | C09 | C10 | 118.8° | 119.9° |
| C06 | C09 | H091 | 120.6° | 120.1° |
| C09 | C10 | F11 | 120.0° | 120.0° |
| C09 | C10 | C12 | 122.4° | 120.0° |
| C10 | C09 | H091 | 120.6° | 120.0° |
| F11 | C10 | C12 | 117.6° | 120.0° |
| C10 | C12 | F13 | 122.7° | 120.1° |
| C10 | C12 | C08 | 118.9° | 119.9° |
| F13 | C12 | C08 | 118.4° | 120.0° |
| C05 | N04 | C14 | 126.2° | 126.7° |
| N04 | C05 | H052 | 105.0° | 109.5° |
| N04 | C05 | H051 | 105.0° | 109.5° |
| N04 | C14 | O15 | 129.0° | 123.7° |
| N04 | C14 | N16 | 105.5° | 112.4° |
| O15 | C14 | N16 | 125.5° | 123.8° |
| C03 | C02 | N16 | 105.6° | 105.7° |
| C02 | C03 | H031 | 109.7° | 110.6° |
| C02 | C03 | H032 | 109.7° | 110.6° |
| C02 | N16 | C17 | 129.6° | 124.2° |
| C02 | N16 | C14 | 111.4° | 111.6° |
| N16 | C17 | C18 | 114.8° | 120.5° |
| C17 | N16 | C14 | 118.9° | 124.2° |
| N16 | C17 | C23 | 125.5° | 120.5° |
| C17 | C18 | C19 | 118.2° | 118.4° |
| C18 | C17 | C23 | 119.5° | 119.0° |
| C17 | C18 | H181 | 120.9° | 120.8° |
| C18 | C19 | BR20 | 119.5° | 120.4° |
| C18 | C19 | C21 | 118.1° | 119.2° |
| C19 | C18 | H181 | 120.9° | 120.8° |
| BR20 | C19 | C21 | 122.4° | 120.4° |
| C19 | C21 | N22 | 122.5° | 120.9° |
| C19 | C21 | H211 | 118.8° | 119.5° |
| C21 | N22 | C23 | 119.7° | 121.8° |
| N22 | C21 | H211 | 118.7° | 119.6° |
| N22 | C23 | C17 | 121.8° | 120.8° |
| N22 | C23 | H231 | 119.1° | 119.6° |
| C12 | C08 | H081 | 120.6° | 120.0° |
| C17 | C23 | H231 | 119.1° | 119.7° |
| H031 | C03 | H032 | 109.5° | 110.6° |
| H052 | C05 | H051 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N04 | 178.4° | 180.0° |
| O01 | C02 | C03 | N16 | 179.2° | 179.8° |
| O01 | C02 | N16 | C17 | 2.7° | 0.2° |
| O01 | C02 | N16 | C14 | 179.9° | 179.8° |
| O01 | C02 | C03 | H031 | 58.6° | 61.5° |
| O01 | C02 | C03 | H032 | 61.8° | 61.4° |
| C03 | N04 | C05 | C06 | 90.7° | 90.0° |
| C03 | N04 | C05 | C14 | 171.8° | 179.9° |
| C03 | N04 | C14 | O15 | 179.7° | 180.0° |
| N04 | C03 | C02 | H031 | 119.8° | 118.5° |
| N04 | C03 | C02 | H032 | 119.8° | 118.6° |
| N04 | C03 | C02 | N16 | 0.8° | 0.2° |
| C03 | N04 | C14 | N16 | 2.7° | 0.3° |
| N04 | C03 | H031 | H032 | 120.5° | 123.0° |
| C03 | N04 | C05 | H052 | 31.6° | 150.0° |
| C03 | N04 | C05 | H051 | 147.0° | 29.9° |
| C05 | C06 | C07 | C08 | 177.6° | 179.5° |
| C05 | C06 | C07 | C09 | 175.7° | 180.0° |
| C05 | C06 | C09 | C10 | 176.4° | 180.0° |
| C06 | C05 | N04 | H052 | 122.3° | 120.0° |
| C06 | C05 | N04 | H051 | 122.3° | 119.9° |
| C06 | C05 | N04 | C14 | 97.5° | 90.0° |
| C06 | C05 | H052 | H051 | 112.3° | 120.0° |
| C05 | C06 | C07 | H071 | 2.4° | 0.1° |
| C05 | C06 | C09 | H091 | 3.6° | 0.1° |
| C08 | C07 | C06 | H071 | 180.0° | 179.4° |
| C08 | C07 | C06 | C09 | 1.9° | 0.6° |
| C07 | C08 | C12 | C10 | 0.7° | 0.5° |
| C07 | C08 | C12 | F13 | 179.9° | 179.4° |
| C07 | C08 | C12 | H081 | 180.0° | 179.2° |
| C07 | C06 | C09 | C10 | 1.2° | 0.0° |
| C07 | C06 | C05 | N04 | 142.2° | 90.0° |
| C06 | C07 | C08 | C12 | 1.7° | 0.8° |
| C07 | C06 | C05 | H052 | 19.9° | 30.0° |
| C07 | C06 | C05 | H051 | 95.5° | 150.0° |
| C06 | C07 | C08 | H081 | 178.3° | 180.0° |
| C07 | C06 | C09 | H091 | 178.7° | 180.0° |
| C06 | C09 | C10 | H091 | 180.0° | 180.0° |
| C06 | C09 | C10 | F11 | 178.8° | 180.0° |
| C06 | C09 | C10 | C12 | 0.4° | 0.3° |
| C09 | C06 | C05 | N04 | 42.5° | 90.0° |
| C09 | C06 | C05 | H052 | 164.8° | 150.0° |
| C09 | C06 | C05 | H051 | 79.8° | 30.0° |
| C09 | C06 | C07 | H071 | 178.1° | 180.0° |
| C09 | C10 | F11 | C12 | 179.3° | 179.7° |
| C09 | C10 | C12 | F13 | 179.3° | 180.0° |
| C09 | C10 | C12 | C08 | 0.1° | 0.0° |
| F11 | C10 | C12 | F13 | 0.0° | 0.3° |
| F11 | C10 | C12 | C08 | 179.1° | 179.7° |
| F11 | C10 | C09 | H091 | 1.2° | 0.0° |
| C10 | C12 | F13 | C08 | 179.2° | 180.0° |
| C10 | C12 | C08 | H081 | 179.3° | 179.7° |
| C12 | C10 | C09 | H091 | 179.6° | 179.7° |
| F13 | C12 | C08 | H081 | 0.1° | 0.3° |
| C05 | N04 | C14 | O15 | 6.9° | 0.1° |
| C05 | N04 | C03 | C02 | 175.2° | 180.0° |
| C05 | N04 | C14 | N16 | 175.5° | 179.8° |
| C05 | N04 | C03 | H031 | 64.9° | 61.5° |
| C05 | N04 | C03 | H032 | 55.4° | 61.5° |
| N04 | C05 | H052 | H051 | 112.3° | 120.0° |
| N04 | C14 | O15 | N16 | 177.1° | 179.7° |
| C14 | N04 | C03 | C02 | 2.3° | 0.0° |
| N04 | C14 | N16 | C02 | 2.3° | 0.4° |
| N04 | C14 | N16 | C17 | 179.8° | 180.0° |
| C14 | N04 | C03 | H031 | 122.1° | 118.5° |
| C14 | N04 | C03 | H032 | 117.6° | 118.6° |
| C14 | N04 | C05 | H052 | 140.2° | 30.0° |
| C14 | N04 | C05 | H051 | 24.8° | 150.0° |
| O15 | C14 | N16 | C02 | 179.9° | 179.8° |
| O15 | C14 | N16 | C17 | 2.6° | 0.2° |
| C03 | C02 | N16 | C17 | 178.1° | 180.0° |
| C03 | C02 | N16 | C14 | 0.9° | 0.4° |
| C02 | C03 | H031 | H032 | 120.5° | 122.8° |
| C02 | N16 | C17 | C14 | 177.0° | 179.6° |
| C02 | N16 | C17 | C18 | 87.6° | 173.8° |
| C02 | N16 | C17 | C23 | 97.8° | 6.4° |
| N16 | C02 | C03 | H031 | 120.7° | 118.7° |
| N16 | C02 | C03 | H032 | 119.0° | 118.4° |
| N16 | C17 | C18 | C23 | 175.0° | 179.7° |
| N16 | C17 | C18 | C19 | 177.0° | 180.0° |
| N16 | C17 | C23 | N22 | 175.5° | 180.0° |
| N16 | C17 | C18 | H181 | 3.0° | 0.1° |
| N16 | C17 | C23 | H231 | 4.6° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | BR20 | 179.1° | 180.0° |
| C17 | C18 | C19 | C21 | 0.2° | 0.0° |
| C18 | C17 | C23 | N22 | 1.0° | 0.2° |
| C18 | C17 | N16 | C14 | 89.4° | 5.7° |
| C18 | C17 | C23 | H231 | 179.0° | 179.7° |
| C18 | C19 | BR20 | C21 | 178.8° | 180.0° |
| C18 | C19 | C21 | N22 | 3.7° | 0.3° |
| C19 | C18 | C17 | C23 | 2.0° | 0.3° |
| C18 | C19 | C21 | H211 | 176.3° | 180.0° |
| BR20 | C19 | C21 | N22 | 177.5° | 179.7° |
| BR20 | C19 | C21 | H211 | 2.5° | 0.0° |
| BR20 | C19 | C18 | H181 | 0.9° | 0.1° |
| C19 | C21 | N22 | H211 | 180.0° | 179.7° |
| C19 | C21 | N22 | C23 | 4.7° | 0.3° |
| C21 | C19 | C18 | H181 | 179.8° | 179.9° |
| C21 | N22 | C23 | C17 | 2.3° | 0.0° |
| C21 | N22 | C23 | H231 | 177.7° | 180.0° |
| N22 | C23 | C17 | H231 | 180.0° | 179.9° |
| C23 | N22 | C21 | H211 | 175.3° | 180.0° |
| C12 | C08 | C07 | H071 | 178.3° | 179.8° |
| C14 | N16 | C17 | C23 | 85.2° | 174.0° |
| C23 | C17 | C18 | H181 | 178.0° | 179.8° |
| H071 | C07 | C08 | H081 | 1.7° | 0.6° |






