A1BWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.39Å | 1.51Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.50Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.52Å | Aromatic |
| C02 | N07 | sing | 1.40Å | 1.44Å | |
| C03 | C04 | sing | 1.38Å | 1.53Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.53Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.52Å | Aromatic |
| C06 | C08 | sing | 1.48Å | 1.52Å | |
| N07 | C22 | sing | 1.35Å | 1.44Å | |
| C08 | C09 | doub | 1.38Å | 1.35Å | Aromatic |
| C08 | N12 | sing | 1.35Å | 1.31Å | Aromatic |
| C09 | C17 | sing | 1.47Å | 1.52Å | |
| C09 | N10 | sing | 1.38Å | 1.31Å | Aromatic |
| N10 | C11 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | S13 | sing | 1.76Å | 1.82Å | |
| C11 | N12 | doub | 1.31Å | 1.34Å | Aromatic |
| S13 | C21 | sing | 1.81Å | 1.82Å | |
| N14 | C19 | doub | 1.32Å | 1.48Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.48Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.52Å | Aromatic |
| C15 | N20 | sing | 1.40Å | 1.45Å | |
| C16 | C17 | sing | 1.40Å | 1.49Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.49Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.52Å | Aromatic |
| N20 | C32 | sing | 1.35Å | 1.45Å | |
| C22 | O23 | doub | 1.22Å | 1.19Å | |
| C22 | C27 | sing | 1.48Å | 1.51Å | |
| C24 | C25 | doub | 1.38Å | 1.53Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.53Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.52Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.51Å | Aromatic |
| C26 | F30 | sing | 1.35Å | 1.36Å | |
| C27 | C28 | sing | 1.40Å | 1.52Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.52Å | Aromatic |
| C28 | F31 | sing | 1.35Å | 1.37Å | |
| C32 | O33 | doub | 1.21Å | 1.19Å | |
| C32 | C34 | sing | 1.51Å | 1.53Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 121.0° | 119.8° |
| C01 | C06 | C05 | 120.6° | 119.8° |
| C01 | C06 | C08 | 111.8° | 120.1° |
| C06 | C01 | H011 | 119.5° | 120.1° |
| C01 | C02 | C03 | 119.7° | 120.0° |
| C01 | C02 | N07 | 114.2° | 120.0° |
| C02 | C01 | H011 | 119.5° | 120.1° |
| C03 | C02 | N07 | 126.1° | 120.0° |
| C02 | C03 | C04 | 119.4° | 120.2° |
| C02 | C03 | H031 | 120.3° | 119.9° |
| C02 | N07 | C22 | 125.4° | 120.0° |
| C02 | N07 | H071 | 117.3° | 120.0° |
| C03 | C04 | C05 | 120.7° | 120.2° |
| C04 | C03 | H031 | 120.3° | 119.9° |
| C03 | C04 | H041 | 119.7° | 119.9° |
| C04 | C05 | C06 | 118.6° | 120.1° |
| C04 | C05 | H051 | 120.7° | 119.9° |
| C05 | C04 | H041 | 119.6° | 119.9° |
| C05 | C06 | C08 | 127.6° | 120.1° |
| C06 | C05 | H051 | 120.7° | 120.0° |
| C06 | C08 | C09 | 128.9° | 126.2° |
| C06 | C08 | N12 | 122.7° | 126.2° |
| N07 | C22 | O23 | 124.1° | 120.0° |
| N07 | C22 | C27 | 113.1° | 120.0° |
| C22 | N07 | H071 | 117.3° | 120.0° |
| C09 | C08 | N12 | 108.3° | 107.6° |
| C08 | C09 | C17 | 128.2° | 126.8° |
| C08 | C09 | N10 | 107.5° | 106.4° |
| C08 | N12 | C11 | 108.2° | 109.6° |
| C17 | C09 | N10 | 124.3° | 126.8° |
| C09 | C17 | C16 | 118.9° | 120.9° |
| C09 | C17 | C18 | 120.6° | 120.9° |
| C09 | N10 | C11 | 108.4° | 107.1° |
| C09 | N10 | H101 | 125.8° | 126.5° |
| N10 | C11 | S13 | 127.6° | 125.4° |
| N10 | C11 | N12 | 107.5° | 109.2° |
| C11 | N10 | H101 | 125.8° | 126.4° |
| S13 | C11 | N12 | 124.9° | 125.4° |
| C11 | S13 | C21 | 109.2° | 100.0° |
| S13 | C21 | H212 | 109.5° | 109.5° |
| S13 | C21 | H213 | 109.5° | 109.5° |
| S13 | C21 | H211 | 109.5° | 109.5° |
| C19 | N14 | C15 | 120.6° | 122.0° |
| N14 | C19 | C18 | 119.8° | 121.0° |
| N14 | C19 | H191 | 120.1° | 119.5° |
| N14 | C15 | C16 | 119.8° | 120.8° |
| N14 | C15 | N20 | 118.4° | 119.6° |
| C16 | C15 | N20 | 121.7° | 119.6° |
| C15 | C16 | C17 | 119.7° | 118.9° |
| C15 | C16 | H161 | 120.2° | 120.6° |
| C15 | N20 | C32 | 123.0° | 120.0° |
| C15 | N20 | H201 | 118.5° | 120.0° |
| C16 | C17 | C18 | 120.4° | 118.2° |
| C17 | C16 | H161 | 120.2° | 120.5° |
| C17 | C18 | C19 | 119.6° | 119.1° |
| C17 | C18 | H181 | 120.2° | 120.4° |
| C19 | C18 | H181 | 120.2° | 120.4° |
| C18 | C19 | H191 | 120.1° | 119.5° |
| N20 | C32 | O33 | 121.7° | 120.0° |
| N20 | C32 | C34 | 117.8° | 120.0° |
| C32 | N20 | H201 | 118.5° | 120.0° |
| O23 | C22 | C27 | 122.7° | 120.0° |
| C22 | C27 | C26 | 121.4° | 120.2° |
| C22 | C27 | C28 | 117.2° | 120.2° |
| C25 | C24 | C29 | 120.2° | 120.4° |
| C24 | C25 | C26 | 120.2° | 120.2° |
| C25 | C24 | H241 | 119.9° | 119.8° |
| C24 | C25 | H251 | 119.9° | 119.9° |
| C24 | C29 | C28 | 119.4° | 120.3° |
| C29 | C24 | H241 | 119.9° | 119.9° |
| C24 | C29 | H291 | 120.3° | 119.9° |
| C25 | C26 | C27 | 119.2° | 119.8° |
| C25 | C26 | F30 | 121.9° | 120.1° |
| C26 | C25 | H251 | 119.9° | 119.9° |
| C27 | C26 | F30 | 118.9° | 120.1° |
| C26 | C27 | C28 | 121.3° | 119.7° |
| C27 | C28 | C29 | 119.8° | 119.8° |
| C27 | C28 | F31 | 118.8° | 120.1° |
| C29 | C28 | F31 | 121.4° | 120.1° |
| C28 | C29 | H291 | 120.3° | 119.9° |
| O33 | C32 | C34 | 120.5° | 120.0° |
| C32 | C34 | H341 | 109.5° | 109.5° |
| C32 | C34 | H343 | 109.4° | 109.4° |
| C32 | C34 | H342 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.4° |
| H341 | C34 | H343 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H343 | C34 | H342 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H011 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 1.1° | 0.0° |
| C06 | C01 | C02 | N07 | 179.7° | 179.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.8° |
| C01 | C06 | C05 | C08 | 179.9° | 180.0° |
| C01 | C06 | C08 | C09 | 124.7° | 145.0° |
| C01 | C06 | C08 | N12 | 52.4° | 35.3° |
| C01 | C06 | C05 | H051 | 179.9° | 180.0° |
| C01 | C02 | C03 | N07 | 178.5° | 179.7° |
| C01 | C02 | C03 | C04 | 1.0° | 0.3° |
| C02 | C01 | C06 | C05 | 0.6° | 0.5° |
| C02 | C01 | C06 | C08 | 179.4° | 179.5° |
| C01 | C02 | N07 | C22 | 174.6° | 33.4° |
| C01 | C02 | C03 | H031 | 179.0° | 179.7° |
| C01 | C02 | N07 | H071 | 5.4° | 146.7° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | N07 | C22 | 3.9° | 146.9° |
| C03 | C02 | C01 | H011 | 178.9° | 180.0° |
| C02 | C03 | C04 | H041 | 179.6° | 180.0° |
| C03 | C02 | N07 | H071 | 176.1° | 33.1° |
| N07 | C02 | C03 | C04 | 179.4° | 180.0° |
| C02 | N07 | C22 | H071 | 180.0° | 180.0° |
| C02 | N07 | C22 | O23 | 0.8° | 5.1° |
| C02 | N07 | C22 | C27 | 177.9° | 174.9° |
| N07 | C02 | C01 | H011 | 0.3° | 0.3° |
| N07 | C02 | C03 | H031 | 0.5° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.5° |
| C03 | C04 | C05 | H051 | 179.9° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 179.2° |
| C04 | C05 | C06 | C08 | 180.0° | 179.2° |
| C05 | C04 | C03 | H031 | 179.6° | 180.0° |
| C05 | C06 | C08 | C09 | 55.3° | 35.0° |
| C05 | C06 | C08 | N12 | 127.5° | 144.7° |
| C05 | C06 | C01 | H011 | 179.4° | 179.5° |
| C06 | C05 | C04 | H041 | 179.9° | 179.5° |
| C06 | C08 | C09 | N12 | 177.5° | 179.8° |
| C06 | C08 | C09 | C17 | 0.0° | 0.0° |
| C06 | C08 | C09 | N10 | 177.1° | 180.0° |
| C06 | C08 | N12 | C11 | 177.9° | 179.8° |
| C08 | C06 | C05 | H051 | 0.0° | 0.0° |
| C08 | C06 | C01 | H011 | 0.6° | 0.5° |
| N07 | C22 | O23 | C27 | 176.9° | 180.0° |
| N07 | C22 | C27 | C26 | 79.4° | 90.0° |
| N07 | C22 | C27 | C28 | 97.8° | 89.9° |
| C08 | C09 | C17 | N10 | 176.7° | 180.0° |
| C08 | C09 | N10 | C11 | 0.9° | 0.0° |
| C09 | C08 | N12 | C11 | 0.3° | 0.4° |
| C08 | C09 | C17 | C16 | 152.9° | 135.0° |
| C08 | C09 | C17 | C18 | 30.3° | 45.0° |
| C08 | C09 | N10 | H101 | 179.2° | 180.0° |
| N12 | C08 | C09 | C17 | 177.5° | 179.7° |
| N12 | C08 | C09 | N10 | 0.4° | 0.3° |
| C08 | N12 | C11 | N10 | 0.8° | 0.4° |
| C08 | N12 | C11 | S13 | 179.7° | 180.0° |
| C17 | C09 | N10 | C11 | 178.1° | 180.0° |
| C09 | C17 | C16 | C15 | 178.4° | 180.0° |
| C09 | C17 | C16 | C18 | 176.8° | 180.0° |
| C09 | C17 | C18 | C19 | 177.9° | 180.0° |
| C09 | C17 | C16 | H161 | 1.6° | 0.0° |
| C09 | C17 | C18 | H181 | 2.1° | 0.0° |
| C17 | C09 | N10 | H101 | 1.9° | 0.0° |
| C09 | N10 | C11 | H101 | 180.0° | 180.0° |
| C09 | N10 | C11 | S13 | 179.4° | 179.8° |
| C09 | N10 | C11 | N12 | 1.0° | 0.2° |
| N10 | C09 | C17 | C16 | 30.4° | 45.0° |
| N10 | C09 | C17 | C18 | 146.3° | 135.0° |
| N10 | C11 | S13 | N12 | 179.4° | 179.5° |
| N10 | C11 | S13 | C21 | 164.2° | 179.5° |
| C11 | S13 | C21 | H212 | 180.0° | 60.0° |
| C11 | S13 | C21 | H213 | 60.0° | 60.0° |
| C11 | S13 | C21 | H211 | 60.0° | 180.0° |
| S13 | C11 | N10 | H101 | 0.5° | 0.2° |
| N12 | C11 | S13 | C21 | 16.3° | 0.0° |
| N12 | C11 | N10 | H101 | 179.0° | 179.7° |
| S13 | C21 | H212 | H213 | 120.0° | 120.0° |
| S13 | C21 | H212 | H211 | 120.0° | 120.1° |
| S13 | C21 | H213 | H211 | 120.0° | 120.0° |
| C19 | N14 | C15 | C16 | 0.9° | 0.6° |
| C19 | N14 | C15 | N20 | 179.0° | 179.7° |
| N14 | C19 | C18 | C17 | 0.5° | 0.3° |
| N14 | C19 | C18 | H191 | 180.0° | 179.7° |
| N14 | C19 | C18 | H181 | 179.5° | 179.7° |
| N14 | C15 | C16 | N20 | 178.1° | 179.7° |
| N14 | C15 | C16 | C17 | 1.5° | 0.3° |
| C15 | N14 | C19 | C18 | 0.3° | 0.6° |
| N14 | C15 | N20 | C32 | 170.4° | 5.0° |
| N14 | C15 | C16 | H161 | 178.5° | 179.7° |
| C15 | N14 | C19 | H191 | 179.7° | 179.7° |
| N14 | C15 | N20 | H201 | 9.6° | 174.9° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C16 | C15 | N20 | C32 | 11.5° | 174.7° |
| C16 | C15 | N20 | H201 | 168.5° | 5.4° |
| N20 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | N20 | C32 | H201 | 180.0° | 180.0° |
| C15 | N20 | C32 | O33 | 1.2° | 5.0° |
| C15 | N20 | C32 | C34 | 179.3° | 175.0° |
| N20 | C15 | C16 | H161 | 0.4° | 0.0° |
| C16 | C17 | C18 | C19 | 1.1° | 0.0° |
| C16 | C17 | C18 | H181 | 178.9° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C18 | C17 | C16 | H161 | 178.4° | 180.0° |
| C17 | C18 | C19 | H191 | 179.5° | 180.0° |
| N20 | C32 | O33 | C34 | 179.5° | 179.9° |
| N20 | C32 | C34 | H341 | 179.5° | 180.0° |
| N20 | C32 | C34 | H343 | 59.5° | 59.9° |
| N20 | C32 | C34 | H342 | 60.5° | 60.0° |
| O23 | C22 | C27 | C26 | 103.4° | 90.0° |
| O23 | C22 | C27 | C28 | 79.4° | 90.1° |
| O23 | C22 | N07 | H071 | 179.2° | 174.9° |
| C22 | C27 | C26 | C25 | 178.6° | 180.0° |
| C22 | C27 | C26 | C28 | 177.0° | 179.9° |
| C22 | C27 | C26 | F30 | 1.9° | 0.0° |
| C22 | C27 | C28 | C29 | 178.7° | 180.0° |
| C22 | C27 | C28 | F31 | 2.0° | 0.1° |
| C27 | C22 | N07 | H071 | 2.1° | 5.1° |
| C25 | C24 | C29 | H241 | 180.0° | 179.7° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.7° | 0.0° |
| C24 | C25 | C26 | F30 | 179.8° | 179.9° |
| C25 | C24 | C29 | C28 | 0.2° | 0.0° |
| C25 | C24 | C29 | H291 | 179.8° | 180.0° |
| C29 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C29 | C28 | C27 | 0.6° | 0.0° |
| C24 | C29 | C28 | H291 | 180.0° | 180.0° |
| C24 | C29 | C28 | F31 | 179.9° | 180.0° |
| C29 | C24 | C25 | H251 | 179.8° | 179.9° |
| C25 | C26 | C27 | F30 | 179.5° | 180.0° |
| C25 | C26 | C27 | C28 | 1.6° | 0.1° |
| C26 | C25 | C24 | H241 | 179.9° | 179.7° |
| C26 | C27 | C28 | C29 | 1.5° | 0.1° |
| C26 | C27 | C28 | F31 | 179.2° | 180.0° |
| C27 | C26 | C25 | H251 | 179.3° | 180.0° |
| F30 | C26 | C27 | C28 | 179.0° | 179.9° |
| F30 | C26 | C25 | H251 | 0.2° | 0.0° |
| C27 | C28 | C29 | F31 | 179.3° | 179.9° |
| C27 | C28 | C29 | H291 | 179.4° | 179.9° |
| C28 | C29 | C24 | H241 | 179.8° | 179.7° |
| F31 | C28 | C29 | H291 | 0.1° | 0.0° |
| O33 | C32 | C34 | H341 | 0.0° | 0.0° |
| O33 | C32 | C34 | H343 | 120.0° | 120.0° |
| O33 | C32 | C34 | H342 | 120.0° | 120.1° |
| O33 | C32 | N20 | H201 | 178.8° | 175.0° |
| C32 | C34 | H341 | H343 | 120.0° | 120.0° |
| C32 | C34 | H341 | H342 | 120.0° | 120.0° |
| C32 | C34 | H343 | H342 | 120.0° | 119.9° |
| C34 | C32 | N20 | H201 | 0.7° | 5.1° |
| H051 | C05 | C04 | H041 | 0.1° | 0.2° |
| H031 | C03 | C04 | H041 | 0.4° | 0.0° |
| H181 | C18 | C19 | H191 | 0.5° | 0.1° |
| H212 | C21 | H213 | H211 | 120.0° | 120.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.3° |
| H241 | C24 | C29 | H291 | 0.2° | 0.2° |
| H341 | C34 | H343 | H342 | 120.0° | 120.0° |
