A1BHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | CL01 | sing | 1.74Å | 1.79Å | |
| C04 | C03 | doub | 1.39Å | 1.43Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| N05 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| N06 | N05 | sing | 1.28Å | 1.34Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.30Å | Aromatic |
| N08 | C07 | sing | 1.39Å | 1.49Å | |
| C09 | N08 | sing | 1.47Å | 1.50Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| N11 | C10 | sing | 1.47Å | 1.41Å | |
| C14 | C13 | sing | 1.51Å | 1.57Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| S18 | N17 | sing | 1.66Å | 1.73Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | S18 | sing | 1.81Å | 1.83Å | |
| O21 | S18 | doub | 1.42Å | 1.46Å | |
| O22 | S18 | doub | 1.42Å | 1.46Å | |
| N17 | C16 | sing | 1.40Å | 1.47Å | |
| C23 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.55Å | |
| O26 | C12 | doub | 1.21Å | 1.19Å | |
| C12 | N11 | sing | 1.35Å | 1.52Å | |
| C27 | N11 | sing | 1.47Å | 1.41Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C04 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| N08 | C28 | sing | 1.47Å | 1.50Å | |
| C14 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 120.7° | 120.0° |
| CL01 | C02 | N05 | 120.1° | 120.0° |
| C04 | C03 | C02 | 119.3° | 118.0° |
| C03 | C04 | C07 | 116.4° | 118.0° |
| C04 | C03 | H031 | 120.4° | 121.0° |
| C03 | C04 | H041 | 121.8° | 121.0° |
| C03 | C02 | N05 | 119.2° | 120.0° |
| C02 | C03 | H031 | 120.3° | 121.0° |
| C02 | N05 | N06 | 122.2° | 122.3° |
| N05 | N06 | C07 | 122.2° | 122.1° |
| N06 | C07 | N08 | 119.7° | 120.1° |
| N06 | C07 | C04 | 120.7° | 119.7° |
| C07 | N08 | C09 | 123.9° | 111.0° |
| N08 | C07 | C04 | 119.6° | 120.2° |
| C07 | N08 | C28 | 123.5° | 111.0° |
| N08 | C09 | C10 | 113.1° | 109.4° |
| C09 | N08 | C28 | 112.5° | 111.3° |
| N08 | C09 | H092 | 108.6° | 109.5° |
| N08 | C09 | H091 | 108.5° | 109.5° |
| C09 | C10 | N11 | 110.7° | 108.5° |
| C10 | C09 | H092 | 108.5° | 109.5° |
| C10 | C09 | H091 | 108.5° | 109.5° |
| C09 | C10 | H102 | 109.2° | 109.6° |
| C09 | C10 | H101 | 109.1° | 109.6° |
| C10 | N11 | C12 | 124.3° | 120.9° |
| C10 | N11 | C27 | 112.5° | 118.2° |
| N11 | C10 | H102 | 109.2° | 109.7° |
| N11 | C10 | H101 | 109.2° | 109.8° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | C12 | 112.6° | 109.5° |
| C13 | C14 | C25 | 120.4° | 120.0° |
| C14 | C13 | H132 | 108.7° | 109.5° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | C25 | 119.9° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | N17 | 119.7° | 120.1° |
| C15 | C16 | C23 | 120.1° | 119.8° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| N17 | S18 | C19 | 110.4° | 104.4° |
| N17 | S18 | O21 | 111.7° | 104.3° |
| N17 | S18 | O22 | 110.2° | 104.3° |
| S18 | N17 | C16 | 119.6° | 120.0° |
| S18 | N17 | H171 | 106.9° | 119.9° |
| C20 | C19 | S18 | 109.3° | 109.5° |
| C20 | C19 | H191 | 109.5° | 109.5° |
| C20 | C19 | H192 | 109.5° | 109.4° |
| C19 | C20 | H201 | 109.5° | 109.4° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | S18 | O21 | 111.4° | 110.5° |
| C19 | S18 | O22 | 111.2° | 110.6° |
| S18 | C19 | H191 | 109.5° | 109.5° |
| S18 | C19 | H192 | 109.5° | 109.5° |
| O21 | S18 | O22 | 101.7° | 121.0° |
| N17 | C16 | C23 | 120.2° | 120.1° |
| C16 | N17 | H171 | 106.9° | 120.1° |
| C16 | C23 | C24 | 119.7° | 119.9° |
| C16 | C23 | H231 | 120.2° | 120.0° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| C23 | C24 | H241 | 119.8° | 119.9° |
| C24 | C25 | C14 | 119.8° | 120.2° |
| C25 | C24 | H241 | 119.8° | 120.0° |
| C24 | C25 | H251 | 120.1° | 119.9° |
| C13 | C12 | O26 | 120.7° | 120.0° |
| C13 | C12 | N11 | 119.1° | 120.0° |
| C12 | C13 | H132 | 108.7° | 109.5° |
| C12 | C13 | H131 | 108.7° | 109.5° |
| O26 | C12 | N11 | 120.2° | 120.0° |
| C12 | N11 | C27 | 123.2° | 120.9° |
| N11 | C27 | C28 | 110.1° | 108.5° |
| N11 | C27 | H272 | 109.3° | 109.6° |
| N11 | C27 | H271 | 109.3° | 109.6° |
| C27 | C28 | N08 | 112.6° | 109.3° |
| C28 | C27 | H272 | 109.3° | 109.6° |
| C28 | C27 | H271 | 109.3° | 109.8° |
| C27 | C28 | H282 | 108.7° | 109.5° |
| C27 | C28 | H281 | 108.7° | 109.5° |
| C07 | C04 | H041 | 121.8° | 121.0° |
| N08 | C28 | H282 | 108.7° | 109.5° |
| N08 | C28 | H281 | 108.7° | 109.5° |
| C14 | C25 | H251 | 120.1° | 119.9° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.6° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.4° | 109.4° |
| H272 | C27 | H271 | 109.4° | 109.7° |
| H282 | C28 | H281 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C04 | 180.0° | 180.0° |
| CL01 | C02 | C03 | N05 | 179.9° | 179.8° |
| CL01 | C02 | N05 | N06 | 179.9° | 179.7° |
| CL01 | C02 | C03 | H031 | 0.0° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | N05 | 0.1° | 0.2° |
| C03 | C04 | C07 | N06 | 0.3° | 0.0° |
| C03 | C04 | C07 | N08 | 179.7° | 180.0° |
| C03 | C04 | C07 | H041 | 180.0° | 180.0° |
| C03 | C02 | N05 | N06 | 0.1° | 0.5° |
| C02 | C03 | C04 | C07 | 0.2° | 0.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C02 | N05 | N06 | C07 | 0.2° | 0.5° |
| N05 | C02 | C03 | H031 | 179.9° | 179.7° |
| N05 | N06 | C07 | N08 | 179.7° | 179.7° |
| N05 | N06 | C07 | C04 | 0.3° | 0.3° |
| N06 | C07 | N08 | C04 | 179.4° | 180.0° |
| N06 | C07 | N08 | C09 | 18.7° | 0.0° |
| N06 | C07 | N08 | C28 | 157.1° | 124.3° |
| N06 | C07 | C04 | H041 | 179.6° | 180.0° |
| C07 | N08 | C09 | C28 | 176.2° | 124.1° |
| C07 | N08 | C09 | C10 | 133.6° | 172.8° |
| C07 | N08 | C28 | C27 | 132.3° | 172.8° |
| N08 | C07 | C04 | H041 | 0.3° | 0.0° |
| C07 | N08 | C09 | H092 | 105.9° | 67.3° |
| C07 | N08 | C09 | H091 | 13.1° | 52.8° |
| C07 | N08 | C28 | H282 | 107.2° | 52.8° |
| C07 | N08 | C28 | H281 | 11.9° | 67.3° |
| N08 | C09 | C10 | H092 | 120.5° | 120.0° |
| N08 | C09 | C10 | H091 | 120.5° | 120.0° |
| N08 | C09 | C10 | N11 | 50.7° | 53.9° |
| C09 | N08 | C28 | C27 | 43.9° | 63.1° |
| C09 | N08 | C07 | C04 | 160.6° | 180.0° |
| N08 | C09 | H092 | H091 | 118.4° | 120.0° |
| N08 | C09 | C10 | H102 | 170.8° | 65.9° |
| N08 | C09 | C10 | H101 | 69.5° | 173.7° |
| C09 | N08 | C28 | H282 | 76.6° | 177.0° |
| C09 | N08 | C28 | H281 | 164.4° | 56.9° |
| C09 | C10 | N11 | H102 | 120.2° | 119.7° |
| C09 | C10 | N11 | H101 | 120.1° | 119.8° |
| C09 | C10 | N11 | C12 | 116.8° | 128.8° |
| C09 | C10 | N11 | C27 | 61.9° | 51.2° |
| C10 | C09 | N08 | C28 | 42.6° | 63.1° |
| C10 | C09 | H092 | H091 | 118.4° | 120.1° |
| C09 | C10 | H102 | H101 | 119.4° | 120.4° |
| C10 | N11 | C12 | C13 | 179.5° | 0.0° |
| C10 | N11 | C12 | O26 | 1.1° | 180.0° |
| C10 | N11 | C12 | C27 | 178.5° | 179.9° |
| C10 | N11 | C27 | C28 | 63.3° | 51.3° |
| N11 | C10 | C09 | H092 | 69.9° | 66.1° |
| N11 | C10 | C09 | H091 | 171.2° | 173.9° |
| N11 | C10 | H102 | H101 | 119.5° | 120.6° |
| C10 | N11 | C27 | H272 | 176.7° | 170.9° |
| C10 | N11 | C27 | H271 | 56.9° | 68.7° |
| C13 | C14 | C15 | C25 | 179.7° | 179.7° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C25 | C24 | 179.8° | 179.7° |
| C14 | C13 | C12 | H132 | 120.5° | 120.0° |
| C14 | C13 | C12 | H131 | 120.5° | 120.0° |
| C14 | C13 | C12 | O26 | 25.1° | 0.0° |
| C14 | C13 | C12 | N11 | 155.6° | 180.0° |
| C14 | C13 | H132 | H131 | 118.5° | 120.0° |
| C13 | C14 | C15 | H151 | 0.1° | 0.1° |
| C13 | C14 | C25 | H251 | 0.2° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C23 | 0.1° | 0.0° |
| C15 | C14 | C25 | C24 | 0.1° | 0.6° |
| C15 | C14 | C13 | C12 | 123.3° | 89.7° |
| C15 | C14 | C13 | H132 | 116.3° | 150.3° |
| C15 | C14 | C13 | H131 | 2.8° | 30.3° |
| C15 | C14 | C25 | H251 | 179.9° | 179.7° |
| C15 | C16 | N17 | S18 | 50.9° | 133.8° |
| C15 | C16 | N17 | C23 | 179.9° | 180.0° |
| C15 | C16 | C23 | C24 | 0.0° | 0.0° |
| C16 | C15 | C14 | C25 | 0.2° | 0.3° |
| C15 | C16 | C23 | H231 | 180.0° | 180.0° |
| C15 | C16 | N17 | H171 | 172.4° | 46.2° |
| N17 | S18 | C19 | C20 | 62.6° | 175.0° |
| N17 | S18 | C19 | O21 | 124.7° | 111.6° |
| N17 | S18 | C19 | O22 | 122.7° | 111.6° |
| N17 | S18 | O21 | O22 | 117.5° | 116.8° |
| S18 | N17 | C16 | H171 | 121.4° | 180.0° |
| S18 | N17 | C16 | C23 | 129.2° | 46.2° |
| N17 | S18 | C19 | H191 | 177.4° | 65.0° |
| N17 | S18 | C19 | H192 | 57.4° | 55.0° |
| C20 | C19 | S18 | H191 | 120.0° | 120.0° |
| C20 | C19 | S18 | H192 | 120.0° | 120.0° |
| C20 | C19 | S18 | O21 | 172.8° | 63.4° |
| C20 | C19 | S18 | O22 | 60.1° | 73.3° |
| C20 | C19 | H191 | H192 | 120.1° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C19 | S18 | O21 | O22 | 118.5° | 131.5° |
| C19 | S18 | N17 | C16 | 57.8° | 61.2° |
| S18 | C19 | H191 | H192 | 120.0° | 120.0° |
| S18 | C19 | C20 | H201 | 180.0° | 60.0° |
| S18 | C19 | C20 | H202 | 60.0° | 60.0° |
| S18 | C19 | C20 | H203 | 60.0° | 180.0° |
| C19 | S18 | N17 | H171 | 63.6° | 118.7° |
| O21 | S18 | N17 | C16 | 66.7° | 177.3° |
| O21 | S18 | C19 | H191 | 52.8° | 176.6° |
| O21 | S18 | C19 | H192 | 67.3° | 56.6° |
| O21 | S18 | N17 | H171 | 171.9° | 2.7° |
| O22 | S18 | N17 | C16 | 178.9° | 54.9° |
| O22 | S18 | C19 | H191 | 59.9° | 46.6° |
| O22 | S18 | C19 | H192 | 179.9° | 166.7° |
| O22 | S18 | N17 | H171 | 59.7° | 125.2° |
| N17 | C16 | C23 | C24 | 179.9° | 180.0° |
| N17 | C16 | C15 | H151 | 0.0° | 0.0° |
| N17 | C16 | C23 | H231 | 0.1° | 0.0° |
| C16 | C23 | C24 | H231 | 180.0° | 180.0° |
| C16 | C23 | C24 | C25 | 0.0° | 0.3° |
| C23 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C23 | C24 | H241 | 180.0° | 180.0° |
| C23 | C16 | N17 | H171 | 7.7° | 133.8° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C23 | C24 | C25 | C14 | 0.0° | 0.6° |
| C23 | C24 | C25 | H251 | 180.0° | 179.8° |
| C24 | C25 | C14 | H251 | 180.0° | 179.7° |
| C25 | C24 | C23 | H231 | 180.0° | 179.7° |
| C13 | C12 | O26 | N11 | 179.3° | 180.0° |
| C13 | C12 | N11 | C27 | 1.0° | 180.0° |
| C12 | C13 | C14 | C25 | 57.0° | 90.0° |
| C12 | C13 | H132 | H131 | 118.6° | 120.0° |
| O26 | C12 | N11 | C27 | 179.7° | 0.0° |
| O26 | C12 | C13 | H132 | 145.5° | 120.0° |
| O26 | C12 | C13 | H131 | 95.4° | 120.0° |
| C12 | N11 | C27 | C28 | 115.4° | 128.8° |
| C12 | N11 | C10 | H102 | 3.4° | 111.5° |
| C12 | N11 | C10 | H101 | 123.1° | 9.0° |
| N11 | C12 | C13 | H132 | 35.1° | 60.0° |
| N11 | C12 | C13 | H131 | 84.0° | 60.0° |
| C12 | N11 | C27 | H272 | 4.6° | 9.1° |
| C12 | N11 | C27 | H271 | 124.4° | 111.3° |
| N11 | C27 | C28 | H272 | 120.1° | 119.7° |
| N11 | C27 | C28 | H271 | 120.1° | 119.8° |
| N11 | C27 | C28 | N08 | 53.3° | 53.8° |
| C27 | N11 | C10 | H102 | 177.9° | 68.5° |
| C27 | N11 | C10 | H101 | 58.2° | 171.0° |
| N11 | C27 | H272 | H271 | 119.7° | 120.4° |
| N11 | C27 | C28 | H282 | 67.2° | 173.8° |
| N11 | C27 | C28 | H281 | 173.8° | 66.1° |
| C27 | C28 | N08 | H282 | 120.5° | 120.0° |
| C27 | C28 | N08 | H281 | 120.5° | 120.0° |
| C28 | C27 | H272 | H271 | 119.7° | 120.6° |
| C27 | C28 | H282 | H281 | 118.5° | 120.1° |
| C04 | C07 | N08 | C28 | 23.6° | 55.7° |
| C07 | C04 | C03 | H031 | 179.8° | 180.0° |
| C28 | N08 | C09 | H092 | 77.9° | 56.9° |
| C28 | N08 | C09 | H091 | 163.1° | 176.9° |
| N08 | C28 | C27 | H272 | 173.4° | 173.5° |
| N08 | C28 | C27 | H271 | 66.8° | 66.0° |
| N08 | C28 | H282 | H281 | 118.6° | 120.1° |
| C25 | C14 | C13 | H132 | 63.4° | 30.0° |
| C25 | C14 | C13 | H131 | 177.5° | 150.0° |
| C25 | C14 | C15 | H151 | 179.8° | 179.8° |
| C14 | C25 | C24 | H241 | 180.0° | 179.8° |
| H031 | C03 | C04 | H041 | 0.2° | 0.1° |
| H092 | C09 | C10 | H102 | 50.3° | 174.1° |
| H092 | C09 | C10 | H101 | 170.0° | 53.8° |
| H091 | C09 | C10 | H102 | 68.6° | 54.1° |
| H091 | C09 | C10 | H101 | 51.0° | 66.3° |
| H191 | C19 | C20 | H201 | 60.0° | 60.0° |
| H191 | C19 | C20 | H202 | 60.0° | 180.0° |
| H191 | C19 | C20 | H203 | 180.0° | 60.0° |
| H192 | C19 | C20 | H201 | 60.0° | 180.0° |
| H192 | C19 | C20 | H202 | 179.9° | 59.9° |
| H192 | C19 | C20 | H203 | 60.0° | 60.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H231 | C23 | C24 | H241 | 0.0° | 0.0° |
| H241 | C24 | C25 | H251 | 0.0° | 0.1° |
| H272 | C27 | C28 | H282 | 52.9° | 66.5° |
| H272 | C27 | C28 | H281 | 66.1° | 53.5° |
| H271 | C27 | C28 | H282 | 172.7° | 54.0° |
| H271 | C27 | C28 | H281 | 53.7° | 174.1° |
