A1BHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | CL01 | sing | 1.74Å | 1.78Å | |
| C04 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| N05 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| N06 | N05 | sing | 1.28Å | 1.33Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.31Å | Aromatic |
| N08 | C07 | sing | 1.39Å | 1.45Å | |
| C09 | N08 | sing | 1.47Å | 1.50Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| N11 | C10 | sing | 1.47Å | 1.41Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| F17 | C16 | sing | 1.35Å | 1.36Å | |
| C18 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| S20 | N19 | sing | 1.66Å | 1.71Å | |
| O21 | S20 | doub | 1.42Å | 1.46Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | S20 | sing | 1.81Å | 1.82Å | |
| O24 | S20 | doub | 1.42Å | 1.46Å | |
| N19 | C18 | sing | 1.40Å | 1.46Å | |
| C25 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| O27 | C12 | doub | 1.21Å | 1.18Å | |
| C12 | N11 | sing | 1.35Å | 1.45Å | |
| C28 | N11 | sing | 1.47Å | 1.40Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C04 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| N08 | C29 | sing | 1.47Å | 1.49Å | |
| C14 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 120.8° | 120.0° |
| CL01 | C02 | N05 | 120.0° | 120.0° |
| C04 | C03 | C02 | 119.3° | 118.0° |
| C03 | C04 | C07 | 116.4° | 117.9° |
| C04 | C03 | H031 | 120.3° | 121.0° |
| C03 | C04 | H041 | 121.8° | 121.1° |
| C03 | C02 | N05 | 119.3° | 120.0° |
| C02 | C03 | H031 | 120.4° | 121.0° |
| C02 | N05 | N06 | 122.1° | 122.3° |
| N05 | N06 | C07 | 122.1° | 122.1° |
| N06 | C07 | N08 | 119.9° | 120.2° |
| N06 | C07 | C04 | 120.8° | 119.7° |
| C07 | N08 | C09 | 124.6° | 110.9° |
| N08 | C07 | C04 | 119.3° | 120.1° |
| C07 | N08 | C29 | 122.8° | 111.0° |
| N08 | C09 | C10 | 112.3° | 109.3° |
| C09 | N08 | C29 | 111.1° | 111.3° |
| N08 | C09 | H092 | 108.8° | 109.5° |
| N08 | C09 | H091 | 108.8° | 109.5° |
| C09 | C10 | N11 | 110.8° | 108.6° |
| C09 | C10 | H102 | 109.1° | 109.7° |
| C09 | C10 | H101 | 109.1° | 109.7° |
| C10 | C09 | H092 | 108.8° | 109.5° |
| C10 | C09 | H091 | 108.7° | 109.5° |
| C10 | N11 | C12 | 124.8° | 120.9° |
| C10 | N11 | C28 | 113.2° | 118.2° |
| N11 | C10 | H102 | 109.1° | 109.6° |
| N11 | C10 | H101 | 109.1° | 109.7° |
| C13 | C14 | C15 | 119.7° | 119.9° |
| C14 | C13 | C12 | 115.0° | 109.5° |
| C13 | C14 | C26 | 120.1° | 119.9° |
| C14 | C13 | H132 | 108.1° | 109.5° |
| C14 | C13 | H131 | 108.1° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | C26 | 120.1° | 120.2° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| C15 | C16 | F17 | 120.1° | 120.0° |
| C15 | C16 | C18 | 120.2° | 119.9° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| F17 | C16 | C18 | 119.7° | 120.0° |
| C16 | C18 | N19 | 119.2° | 120.1° |
| C16 | C18 | C25 | 119.9° | 119.8° |
| N19 | S20 | O21 | 110.6° | 104.3° |
| N19 | S20 | C22 | 110.2° | 104.5° |
| N19 | S20 | O24 | 112.1° | 104.2° |
| S20 | N19 | C18 | 122.6° | 120.0° |
| S20 | N19 | H191 | 106.1° | 120.0° |
| O21 | S20 | C22 | 110.9° | 110.6° |
| O21 | S20 | O24 | 101.0° | 121.0° |
| C23 | C22 | S20 | 110.0° | 109.5° |
| C23 | C22 | H222 | 109.3° | 109.5° |
| C23 | C22 | H221 | 109.4° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.4° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.5° | 109.4° |
| C22 | S20 | O24 | 111.7° | 110.5° |
| S20 | C22 | H222 | 109.3° | 109.5° |
| S20 | C22 | H221 | 109.3° | 109.5° |
| N19 | C18 | C25 | 120.9° | 120.1° |
| C18 | N19 | H191 | 106.1° | 120.0° |
| C18 | C25 | C26 | 120.0° | 120.0° |
| C18 | C25 | H251 | 120.0° | 120.0° |
| C25 | C26 | C14 | 119.9° | 120.1° |
| C26 | C25 | H251 | 120.0° | 120.0° |
| C25 | C26 | H261 | 120.1° | 120.0° |
| C13 | C12 | O27 | 121.3° | 120.0° |
| C13 | C12 | N11 | 117.7° | 120.0° |
| C12 | C13 | H132 | 108.1° | 109.5° |
| C12 | C13 | H131 | 108.1° | 109.5° |
| O27 | C12 | N11 | 121.0° | 120.0° |
| C12 | N11 | C28 | 122.0° | 120.9° |
| N11 | C28 | C29 | 110.3° | 108.6° |
| N11 | C28 | H282 | 109.2° | 109.6° |
| N11 | C28 | H281 | 109.2° | 109.6° |
| C28 | C29 | N08 | 110.7° | 109.3° |
| C29 | C28 | H282 | 109.3° | 109.6° |
| C29 | C28 | H281 | 109.3° | 109.8° |
| C28 | C29 | H291 | 109.2° | 109.5° |
| C28 | C29 | H292 | 109.2° | 109.5° |
| C07 | C04 | H041 | 121.8° | 121.0° |
| N08 | C29 | H291 | 109.1° | 109.5° |
| N08 | C29 | H292 | 109.2° | 109.6° |
| C14 | C26 | H261 | 120.1° | 119.9° |
| H102 | C10 | H101 | 109.5° | 109.6° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.6° |
| H282 | C28 | H281 | 109.5° | 109.6° |
| H291 | C29 | H292 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C04 | 179.9° | 180.0° |
| CL01 | C02 | C03 | N05 | 179.7° | 179.7° |
| CL01 | C02 | N05 | N06 | 179.9° | 179.7° |
| CL01 | C02 | C03 | H031 | 0.2° | 0.1° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | N05 | 0.2° | 0.3° |
| C03 | C04 | C07 | N06 | 0.2° | 0.0° |
| C03 | C04 | C07 | N08 | 179.9° | 180.0° |
| C03 | C04 | C07 | H041 | 180.0° | 180.0° |
| C03 | C02 | N05 | N06 | 0.2° | 0.6° |
| C02 | C03 | C04 | C07 | 0.2° | 0.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C02 | N05 | N06 | C07 | 0.3° | 0.5° |
| N05 | C02 | C03 | H031 | 179.8° | 179.8° |
| N05 | N06 | C07 | N08 | 179.9° | 179.8° |
| N05 | N06 | C07 | C04 | 0.3° | 0.3° |
| N06 | C07 | N08 | C04 | 179.6° | 180.0° |
| N06 | C07 | N08 | C09 | 5.7° | 0.0° |
| N06 | C07 | N08 | C29 | 158.9° | 124.3° |
| N06 | C07 | C04 | H041 | 179.7° | 180.0° |
| C07 | N08 | C09 | C29 | 166.2° | 124.1° |
| C07 | N08 | C09 | C10 | 145.5° | 172.7° |
| C07 | N08 | C29 | C28 | 142.8° | 172.8° |
| N08 | C07 | C04 | H041 | 0.1° | 0.0° |
| C07 | N08 | C09 | H092 | 94.1° | 52.8° |
| C07 | N08 | C09 | H091 | 25.0° | 67.3° |
| C07 | N08 | C29 | H291 | 97.1° | 67.3° |
| C07 | N08 | C29 | H292 | 22.6° | 52.8° |
| N08 | C09 | C10 | H092 | 120.4° | 119.9° |
| N08 | C09 | C10 | H091 | 120.4° | 120.0° |
| N08 | C09 | C10 | N11 | 51.3° | 53.8° |
| C09 | N08 | C29 | C28 | 50.7° | 63.1° |
| C09 | N08 | C07 | C04 | 174.6° | 180.0° |
| N08 | C09 | C10 | H102 | 171.5° | 173.6° |
| N08 | C09 | C10 | H101 | 68.9° | 66.1° |
| N08 | C09 | H092 | H091 | 118.7° | 120.1° |
| C09 | N08 | C29 | H291 | 69.5° | 56.8° |
| C09 | N08 | C29 | H292 | 170.9° | 176.9° |
| C09 | C10 | N11 | H102 | 120.2° | 119.8° |
| C09 | C10 | N11 | H101 | 120.2° | 119.9° |
| C09 | C10 | N11 | C12 | 120.3° | 128.8° |
| C09 | C10 | N11 | C28 | 58.8° | 51.1° |
| C10 | C09 | N08 | C29 | 48.3° | 63.1° |
| C09 | C10 | H102 | H101 | 119.4° | 120.4° |
| C10 | C09 | H092 | H091 | 118.7° | 120.0° |
| C10 | N11 | C12 | C13 | 179.1° | 0.1° |
| C10 | N11 | C12 | O27 | 0.5° | 180.0° |
| C10 | N11 | C12 | C28 | 179.0° | 179.9° |
| C10 | N11 | C28 | C29 | 61.9° | 51.1° |
| N11 | C10 | H102 | H101 | 119.4° | 120.5° |
| N11 | C10 | C09 | H092 | 69.2° | 173.8° |
| N11 | C10 | C09 | H091 | 171.7° | 66.2° |
| C10 | N11 | C28 | H282 | 177.9° | 68.6° |
| C10 | N11 | C28 | H281 | 58.2° | 171.0° |
| C13 | C14 | C15 | C26 | 179.0° | 179.8° |
| C13 | C14 | C15 | C16 | 179.6° | 180.0° |
| C13 | C14 | C26 | C25 | 179.6° | 179.8° |
| C14 | C13 | C12 | H132 | 120.8° | 120.0° |
| C14 | C13 | C12 | H131 | 120.8° | 120.0° |
| C14 | C13 | C12 | O27 | 35.3° | 0.0° |
| C14 | C13 | C12 | N11 | 145.1° | 179.9° |
| C14 | C13 | H132 | H131 | 117.5° | 120.0° |
| C13 | C14 | C15 | H151 | 0.4° | 0.0° |
| C13 | C14 | C26 | H261 | 0.4° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | F17 | 179.6° | 180.0° |
| C14 | C15 | C16 | C18 | 0.2° | 0.1° |
| C15 | C14 | C26 | C25 | 0.6° | 0.4° |
| C15 | C14 | C13 | C12 | 106.2° | 89.7° |
| C15 | C14 | C13 | H132 | 14.6° | 150.2° |
| C15 | C14 | C13 | H131 | 133.0° | 30.2° |
| C15 | C14 | C26 | H261 | 179.4° | 179.7° |
| C15 | C16 | F17 | C18 | 179.8° | 179.9° |
| C15 | C16 | C18 | N19 | 179.5° | 180.0° |
| C15 | C16 | C18 | C25 | 0.2° | 0.1° |
| C16 | C15 | C14 | C26 | 0.5° | 0.2° |
| F17 | C16 | C18 | N19 | 0.7° | 0.0° |
| F17 | C16 | C18 | C25 | 180.0° | 180.0° |
| F17 | C16 | C15 | H151 | 0.4° | 0.0° |
| C16 | C18 | N19 | S20 | 133.1° | 144.5° |
| C16 | C18 | N19 | C25 | 179.3° | 180.0° |
| C16 | C18 | C25 | C26 | 0.2° | 0.2° |
| C18 | C16 | C15 | H151 | 179.9° | 179.9° |
| C16 | C18 | C25 | H251 | 179.8° | 180.0° |
| C16 | C18 | N19 | H191 | 11.3° | 35.4° |
| N19 | S20 | O21 | C22 | 122.6° | 111.7° |
| N19 | S20 | O21 | O24 | 118.9° | 116.7° |
| N19 | S20 | C22 | C23 | 67.5° | 180.0° |
| N19 | S20 | C22 | O24 | 125.3° | 111.6° |
| S20 | N19 | C18 | H191 | 121.8° | 180.0° |
| S20 | N19 | C18 | C25 | 47.7° | 35.5° |
| N19 | S20 | C22 | H222 | 52.6° | 60.0° |
| N19 | S20 | C22 | H221 | 172.4° | 60.0° |
| O21 | S20 | C22 | C23 | 169.6° | 68.4° |
| O21 | S20 | C22 | O24 | 111.8° | 136.8° |
| O21 | S20 | N19 | C18 | 158.7° | 56.1° |
| O21 | S20 | C22 | H222 | 70.3° | 171.6° |
| O21 | S20 | C22 | H221 | 49.5° | 51.6° |
| O21 | S20 | N19 | H191 | 79.5° | 124.0° |
| C23 | C22 | S20 | H222 | 120.1° | 120.0° |
| C23 | C22 | S20 | H221 | 120.1° | 120.0° |
| C23 | C22 | S20 | O24 | 57.8° | 68.4° |
| C23 | C22 | H222 | H221 | 119.8° | 120.0° |
| C22 | C23 | H232 | H231 | 120.0° | 119.9° |
| C22 | C23 | H232 | H233 | 120.0° | 119.9° |
| C22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C22 | S20 | N19 | C18 | 78.3° | 60.0° |
| S20 | C22 | H222 | H221 | 119.7° | 120.0° |
| S20 | C22 | C23 | H232 | 180.0° | 60.0° |
| S20 | C22 | C23 | H231 | 60.0° | 59.9° |
| S20 | C22 | C23 | H233 | 60.0° | 180.0° |
| C22 | S20 | N19 | H191 | 43.5° | 119.9° |
| O24 | S20 | N19 | C18 | 46.8° | 176.1° |
| O24 | S20 | C22 | H222 | 177.9° | 51.6° |
| O24 | S20 | C22 | H221 | 62.3° | 171.6° |
| O24 | S20 | N19 | H191 | 168.6° | 3.9° |
| N19 | C18 | C25 | C26 | 179.5° | 179.8° |
| N19 | C18 | C25 | H251 | 0.5° | 0.0° |
| C18 | C25 | C26 | H251 | 180.0° | 179.8° |
| C18 | C25 | C26 | C14 | 0.2° | 0.4° |
| C18 | C25 | C26 | H261 | 179.8° | 179.7° |
| C25 | C18 | N19 | H191 | 169.5° | 144.5° |
| C25 | C26 | C14 | H261 | 180.0° | 179.9° |
| C13 | C12 | O27 | N11 | 179.6° | 180.0° |
| C13 | C12 | N11 | C28 | 0.1° | 180.0° |
| C12 | C13 | C14 | C26 | 74.7° | 90.0° |
| C12 | C13 | H132 | H131 | 117.5° | 120.0° |
| O27 | C12 | N11 | C28 | 179.5° | 0.1° |
| O27 | C12 | C13 | H132 | 85.5° | 120.0° |
| O27 | C12 | C13 | H131 | 156.1° | 120.0° |
| C12 | N11 | C28 | C29 | 117.1° | 128.8° |
| C12 | N11 | C10 | H102 | 0.1° | 9.0° |
| C12 | N11 | C10 | H101 | 119.5° | 111.4° |
| N11 | C12 | C13 | H132 | 94.1° | 60.0° |
| N11 | C12 | C13 | H131 | 24.3° | 60.0° |
| C12 | N11 | C28 | H282 | 3.0° | 111.5° |
| C12 | N11 | C28 | H281 | 122.7° | 8.8° |
| N11 | C28 | C29 | H282 | 120.1° | 119.7° |
| N11 | C28 | C29 | H281 | 120.1° | 119.8° |
| N11 | C28 | C29 | N08 | 56.9° | 53.8° |
| C28 | N11 | C10 | H102 | 179.0° | 170.9° |
| C28 | N11 | C10 | H101 | 61.4° | 68.7° |
| N11 | C28 | H282 | H281 | 119.6° | 120.3° |
| N11 | C28 | C29 | H291 | 63.2° | 66.2° |
| N11 | C28 | C29 | H292 | 177.1° | 173.8° |
| C28 | C29 | N08 | H291 | 120.2° | 119.9° |
| C28 | C29 | N08 | H292 | 120.2° | 120.0° |
| C29 | C28 | H282 | H281 | 119.6° | 120.6° |
| C28 | C29 | H291 | H292 | 119.5° | 120.0° |
| C04 | C07 | N08 | C29 | 20.7° | 55.7° |
| C07 | C04 | C03 | H031 | 179.8° | 179.9° |
| C29 | N08 | C09 | H092 | 72.1° | 176.9° |
| C29 | N08 | C09 | H091 | 168.7° | 56.8° |
| N08 | C29 | C28 | H282 | 177.1° | 65.9° |
| N08 | C29 | C28 | H281 | 63.2° | 173.6° |
| N08 | C29 | H291 | H292 | 119.5° | 120.1° |
| C26 | C14 | C13 | H132 | 164.5° | 30.0° |
| C26 | C14 | C13 | H131 | 46.1° | 150.0° |
| C26 | C14 | C15 | H151 | 179.5° | 179.8° |
| C14 | C26 | C25 | H251 | 179.8° | 179.8° |
| H102 | C10 | C09 | H092 | 51.0° | 66.5° |
| H102 | C10 | C09 | H091 | 68.1° | 53.6° |
| H101 | C10 | C09 | H092 | 170.6° | 53.9° |
| H101 | C10 | C09 | H091 | 51.5° | 174.0° |
| H031 | C03 | C04 | H041 | 0.2° | 0.0° |
| H222 | C22 | C23 | H232 | 59.9° | 60.0° |
| H222 | C22 | C23 | H231 | 60.1° | 179.9° |
| H222 | C22 | C23 | H233 | 179.9° | 60.0° |
| H221 | C22 | C23 | H232 | 59.9° | 180.0° |
| H221 | C22 | C23 | H231 | 179.9° | 60.0° |
| H221 | C22 | C23 | H233 | 60.1° | 60.0° |
| H232 | C23 | H231 | H233 | 120.0° | 120.1° |
| H251 | C25 | C26 | H261 | 0.2° | 0.1° |
| H282 | C28 | C29 | H291 | 56.9° | 174.1° |
| H282 | C28 | C29 | H292 | 62.8° | 54.1° |
| H281 | C28 | C29 | H291 | 176.7° | 53.7° |
| H281 | C28 | C29 | H292 | 57.0° | 66.3° |
