QJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | BR1 | sing | 1.89Å | 1.93Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| N04 | C03 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | N04 | doub | 1.33Å | 1.36Å | Aromatic |
| N06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | N06 | sing | 1.35Å | 1.32Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
| O10 | C09 | doub | 1.21Å | 1.19Å | |
| C11 | C09 | sing | 1.51Å | 1.53Å | |
| S12 | C11 | sing | 1.81Å | 1.81Å | |
| C13 | S12 | sing | 1.76Å | 1.80Å | |
| N14 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | N14 | sing | 1.28Å | 1.35Å | Aromatic |
| N16 | N15 | doub | 1.29Å | 1.34Å | Aromatic |
| N17 | N16 | sing | 1.41Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.42Å | 1.53Å | |
| C18 | C08 | sing | 1.48Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | N17 | sing | 1.35Å | 1.34Å | Aromatic |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C02 | C03 | 117.8° | 120.4° |
| BR1 | C02 | C19 | 120.6° | 120.4° |
| C02 | C03 | N04 | 119.1° | 121.6° |
| C03 | C02 | C19 | 121.6° | 119.2° |
| C02 | C03 | H031 | 120.5° | 119.2° |
| C03 | N04 | C05 | 120.9° | 121.7° |
| N04 | C03 | H031 | 120.4° | 119.3° |
| N04 | C05 | N06 | 129.6° | 132.7° |
| N04 | C05 | C18 | 123.1° | 119.8° |
| C05 | N06 | C07 | 110.9° | 110.7° |
| N06 | C05 | C18 | 107.4° | 107.5° |
| C05 | N06 | H061 | 124.6° | 124.6° |
| N06 | C07 | C08 | 108.2° | 109.5° |
| N06 | C07 | H071 | 125.9° | 125.2° |
| C07 | N06 | H061 | 124.5° | 124.6° |
| C07 | C08 | C09 | 123.5° | 126.9° |
| C07 | C08 | C18 | 107.1° | 106.1° |
| C08 | C07 | H071 | 125.9° | 125.3° |
| O10 | C09 | C11 | 120.7° | 120.0° |
| O10 | C09 | C08 | 120.5° | 120.0° |
| C09 | C11 | S12 | 112.4° | 109.5° |
| C11 | C09 | C08 | 118.8° | 120.0° |
| C09 | C11 | H112 | 108.7° | 109.4° |
| C09 | C11 | H111 | 108.7° | 109.4° |
| C11 | S12 | C13 | 107.6° | 100.0° |
| S12 | C11 | H112 | 108.8° | 109.5° |
| S12 | C11 | H111 | 108.7° | 109.5° |
| S12 | C13 | N14 | 125.0° | 126.5° |
| S12 | C13 | N17 | 125.6° | 126.5° |
| C13 | N14 | N15 | 107.2° | 110.5° |
| N14 | C13 | N17 | 109.4° | 107.1° |
| N14 | N15 | N16 | 108.0° | 110.3° |
| N15 | N16 | N17 | 108.9° | 106.9° |
| N16 | N17 | C13 | 106.4° | 105.2° |
| N16 | N17 | H171 | 126.8° | 127.4° |
| C09 | C08 | C18 | 129.4° | 127.0° |
| C08 | C18 | C19 | 135.9° | 134.2° |
| C08 | C18 | C05 | 106.4° | 106.1° |
| C18 | C19 | C02 | 117.7° | 118.1° |
| C19 | C18 | C05 | 117.7° | 119.7° |
| C18 | C19 | H191 | 121.2° | 121.0° |
| C02 | C19 | H191 | 121.2° | 120.9° |
| C13 | N17 | H171 | 126.8° | 127.3° |
| H112 | C11 | H111 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C02 | C03 | C19 | 179.8° | 180.0° |
| BR1 | C02 | C03 | N04 | 179.6° | 180.0° |
| BR1 | C02 | C19 | C18 | 179.7° | 180.0° |
| BR1 | C02 | C19 | H191 | 0.3° | 0.1° |
| BR1 | C02 | C03 | H031 | 0.4° | 0.0° |
| C02 | C03 | N04 | H031 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 0.2° | 0.3° |
| C03 | C02 | C19 | C18 | 0.2° | 0.0° |
| C03 | C02 | C19 | H191 | 179.8° | 179.9° |
| C03 | N04 | C05 | N06 | 179.9° | 180.0° |
| N04 | C03 | C02 | C19 | 0.3° | 0.0° |
| C03 | N04 | C05 | C18 | 0.1° | 0.5° |
| N04 | C05 | N06 | C18 | 180.0° | 179.5° |
| N04 | C05 | N06 | C07 | 180.0° | 179.3° |
| N04 | C05 | C18 | C08 | 179.9° | 179.6° |
| N04 | C05 | C18 | C19 | 0.0° | 0.5° |
| C05 | N04 | C03 | H031 | 179.8° | 179.8° |
| N04 | C05 | N06 | H061 | 0.0° | 0.3° |
| C05 | N06 | C07 | H061 | 180.0° | 179.6° |
| C05 | N06 | C07 | C08 | 0.0° | 0.4° |
| N06 | C05 | C18 | C08 | 0.1° | 0.0° |
| N06 | C05 | C18 | C19 | 180.0° | 179.9° |
| C05 | N06 | C07 | H071 | 179.9° | 180.0° |
| N06 | C07 | C08 | H071 | 180.0° | 179.6° |
| N06 | C07 | C08 | C09 | 179.8° | 179.6° |
| N06 | C07 | C08 | C18 | 0.1° | 0.4° |
| C07 | N06 | C05 | C18 | 0.0° | 0.2° |
| C07 | C08 | C09 | O10 | 171.3° | 180.0° |
| C07 | C08 | C09 | C11 | 9.0° | 0.0° |
| C07 | C08 | C09 | C18 | 179.7° | 180.0° |
| C07 | C08 | C18 | C19 | 180.0° | 180.0° |
| C07 | C08 | C18 | C05 | 0.1° | 0.3° |
| C08 | C07 | N06 | H061 | 180.0° | 180.0° |
| O10 | C09 | C11 | C08 | 179.6° | 180.0° |
| O10 | C09 | C11 | S12 | 67.6° | 0.0° |
| O10 | C09 | C08 | C18 | 9.0° | 0.1° |
| O10 | C09 | C11 | H112 | 52.9° | 120.0° |
| O10 | C09 | C11 | H111 | 172.0° | 120.0° |
| C09 | C11 | S12 | H112 | 120.4° | 120.0° |
| C09 | C11 | S12 | H111 | 120.4° | 120.0° |
| C09 | C11 | S12 | C13 | 65.8° | 180.0° |
| C11 | C09 | C08 | C18 | 170.6° | 180.0° |
| C09 | C11 | H112 | H111 | 118.7° | 119.9° |
| C11 | S12 | C13 | N14 | 131.9° | 0.3° |
| S12 | C11 | C09 | C08 | 112.8° | 180.0° |
| C11 | S12 | C13 | N17 | 47.7° | 180.0° |
| S12 | C11 | H112 | H111 | 118.7° | 120.1° |
| S12 | C13 | N14 | N17 | 179.6° | 179.7° |
| S12 | C13 | N14 | N15 | 179.8° | 180.0° |
| S12 | C13 | N17 | N16 | 179.9° | 179.9° |
| C13 | S12 | C11 | H112 | 173.8° | 60.0° |
| C13 | S12 | C11 | H111 | 54.6° | 60.0° |
| S12 | C13 | N17 | H171 | 0.1° | 0.1° |
| C13 | N14 | N15 | N16 | 0.0° | 0.1° |
| N14 | C13 | N17 | N16 | 0.3° | 0.4° |
| N14 | C13 | N17 | H171 | 179.7° | 179.8° |
| N14 | N15 | N16 | N17 | 0.2° | 0.3° |
| N15 | N14 | C13 | N17 | 0.2° | 0.2° |
| N15 | N16 | N17 | C13 | 0.3° | 0.4° |
| N15 | N16 | N17 | H171 | 179.7° | 179.8° |
| N16 | N17 | C13 | H171 | 180.0° | 179.8° |
| C09 | C08 | C18 | C19 | 0.3° | 0.1° |
| C09 | C08 | C18 | C05 | 179.8° | 179.7° |
| C08 | C09 | C11 | H112 | 126.8° | 60.0° |
| C08 | C09 | C11 | H111 | 7.6° | 59.9° |
| C09 | C08 | C07 | H071 | 0.2° | 0.0° |
| C08 | C18 | C19 | C05 | 179.9° | 179.8° |
| C08 | C18 | C19 | C02 | 179.9° | 180.0° |
| C08 | C18 | C19 | H191 | 0.1° | 0.1° |
| C18 | C08 | C07 | H071 | 179.9° | 180.0° |
| C18 | C19 | C02 | H191 | 180.0° | 179.9° |
| C02 | C19 | C18 | C05 | 0.0° | 0.2° |
| C19 | C02 | C03 | H031 | 179.7° | 179.9° |
| C05 | C18 | C19 | H191 | 180.0° | 179.6° |
| C18 | C05 | N06 | H061 | 179.9° | 179.8° |
| H071 | C07 | N06 | H061 | 0.0° | 0.4° |
