A1BHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C04 | C03 | doub | 1.41Å | 1.44Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.35Å | Aromatic |
| C07 | N06 | sing | 1.37Å | 1.33Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| CL13 | C12 | sing | 1.74Å | 1.75Å | |
| C14 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C09 | sing | 1.39Å | 1.48Å | |
| C16 | N15 | sing | 1.47Å | 1.50Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| N18 | C17 | sing | 1.47Å | 1.42Å | |
| C19 | N18 | sing | 1.47Å | 1.43Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.48Å | 1.54Å | |
| N21 | C07 | doub | 1.31Å | 1.31Å | Aromatic |
| N06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C05 | doub | 1.39Å | 1.45Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.53Å | |
| N25 | C02 | sing | 1.35Å | 1.45Å | |
| C26 | N25 | sing | 1.39Å | 1.47Å | |
| N27 | C26 | doub | 1.30Å | 1.39Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.46Å | Aromatic |
| C29 | C28 | doub | 1.33Å | 1.42Å | Aromatic |
| S30 | C29 | sing | 1.76Å | 1.62Å | Aromatic |
| C31 | C29 | sing | 1.51Å | 1.51Å | |
| C03 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | N21 | sing | 1.34Å | 1.40Å | Aromatic |
| C08 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| N15 | C20 | sing | 1.47Å | 1.50Å | |
| C26 | S30 | sing | 1.71Å | 1.62Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 1.01Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 122.1° | 120.0° |
| O01 | C02 | N25 | 122.8° | 120.0° |
| C03 | C04 | C05 | 120.6° | 119.3° |
| C04 | C03 | C02 | 119.1° | 120.3° |
| C04 | C03 | C24 | 119.3° | 119.4° |
| C03 | C04 | N21 | 133.3° | 133.4° |
| C04 | C05 | N06 | 108.1° | 106.2° |
| C04 | C05 | C22 | 120.0° | 120.0° |
| C05 | C04 | N21 | 106.1° | 107.3° |
| N06 | C07 | C08 | 127.5° | 125.1° |
| N06 | C07 | N21 | 110.2° | 109.7° |
| C07 | N06 | C05 | 107.2° | 107.0° |
| C07 | N06 | H061 | 126.4° | 126.5° |
| C08 | C09 | C10 | 120.1° | 119.7° |
| C08 | C09 | N15 | 116.3° | 120.2° |
| C09 | C08 | C07 | 124.2° | 120.2° |
| C09 | C08 | C14 | 120.9° | 119.7° |
| C10 | C11 | C12 | 119.1° | 120.4° |
| C11 | C10 | C09 | 119.7° | 120.0° |
| C10 | C11 | H111 | 120.5° | 119.8° |
| C11 | C10 | H101 | 120.1° | 120.0° |
| C11 | C12 | CL13 | 121.7° | 119.8° |
| C11 | C12 | C14 | 121.2° | 120.3° |
| C12 | C11 | H111 | 120.4° | 119.8° |
| CL13 | C12 | C14 | 117.1° | 119.8° |
| C12 | C14 | C08 | 118.9° | 119.9° |
| C12 | C14 | H141 | 120.6° | 120.1° |
| C10 | C09 | N15 | 123.6° | 120.1° |
| C09 | C10 | H101 | 120.1° | 119.9° |
| C09 | N15 | C16 | 118.8° | 111.0° |
| C09 | N15 | C20 | 118.0° | 111.0° |
| N15 | C16 | C17 | 111.5° | 109.4° |
| C16 | N15 | C20 | 108.9° | 110.9° |
| N15 | C16 | H161 | 109.0° | 109.5° |
| N15 | C16 | H162 | 109.0° | 109.5° |
| C16 | C17 | N18 | 112.5° | 109.4° |
| C17 | C16 | H161 | 109.0° | 109.5° |
| C17 | C16 | H162 | 109.0° | 109.5° |
| C16 | C17 | H171 | 108.7° | 109.5° |
| C16 | C17 | H172 | 108.7° | 109.5° |
| C17 | N18 | C19 | 111.4° | 110.9° |
| N18 | C17 | H171 | 108.7° | 109.5° |
| N18 | C17 | H172 | 108.7° | 109.5° |
| C17 | N18 | H181 | 109.0° | 111.0° |
| N18 | C19 | C20 | 109.7° | 109.4° |
| N18 | C19 | H191 | 109.4° | 109.5° |
| N18 | C19 | H192 | 109.4° | 109.5° |
| C19 | N18 | H181 | 109.0° | 111.0° |
| C19 | C20 | N15 | 110.7° | 109.4° |
| C19 | C20 | H202 | 109.2° | 109.5° |
| C19 | C20 | H201 | 109.2° | 109.5° |
| C20 | C19 | H191 | 109.4° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.5° |
| C08 | C07 | N21 | 122.1° | 125.2° |
| C07 | C08 | C14 | 114.7° | 120.2° |
| C07 | N21 | C04 | 108.4° | 109.8° |
| N06 | C05 | C22 | 131.9° | 133.8° |
| C05 | N06 | H061 | 126.4° | 126.5° |
| C05 | C22 | C23 | 119.5° | 120.2° |
| C05 | C22 | H221 | 120.2° | 119.9° |
| C22 | C23 | C24 | 120.6° | 120.7° |
| C23 | C22 | H221 | 120.3° | 119.9° |
| C22 | C23 | H231 | 119.7° | 119.6° |
| C23 | C24 | C03 | 120.1° | 120.4° |
| C24 | C23 | H231 | 119.7° | 119.7° |
| C23 | C24 | H241 | 119.9° | 119.9° |
| C03 | C02 | N25 | 115.2° | 120.0° |
| C02 | C03 | C24 | 121.5° | 120.3° |
| C02 | N25 | C26 | 120.9° | 120.0° |
| C02 | N25 | H251 | 119.6° | 120.0° |
| N25 | C26 | N27 | 123.1° | 125.0° |
| N25 | C26 | S30 | 124.7° | 124.9° |
| C26 | N25 | H251 | 119.5° | 120.0° |
| C26 | N27 | C28 | 109.8° | 116.9° |
| N27 | C26 | S30 | 112.1° | 110.1° |
| N27 | C28 | C29 | 110.6° | 114.6° |
| N27 | C28 | H281 | 124.7° | 122.7° |
| C28 | C29 | S30 | 110.2° | 108.0° |
| C28 | C29 | C31 | 124.4° | 126.0° |
| C29 | C28 | H281 | 124.7° | 122.7° |
| S30 | C29 | C31 | 125.4° | 126.0° |
| C29 | S30 | C26 | 97.4° | 90.3° |
| C29 | C31 | H311 | 109.5° | 109.5° |
| C29 | C31 | H313 | 109.5° | 109.5° |
| C29 | C31 | H312 | 109.5° | 109.5° |
| C03 | C24 | H241 | 120.0° | 119.8° |
| C08 | C14 | H141 | 120.5° | 120.1° |
| N15 | C20 | H202 | 109.2° | 109.5° |
| N15 | C20 | H201 | 109.2° | 109.5° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H313 | C31 | H312 | 109.4° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 176.4° | 0.3° |
| O01 | C02 | C03 | N25 | 179.3° | 179.8° |
| O01 | C02 | N25 | C26 | 1.9° | 0.0° |
| O01 | C02 | C03 | C24 | 6.1° | 180.0° |
| O01 | C02 | N25 | H251 | 178.1° | 179.9° |
| C03 | C04 | C05 | N21 | 177.9° | 180.0° |
| C03 | C04 | N21 | C07 | 177.5° | 179.9° |
| C03 | C04 | C05 | N06 | 177.6° | 180.0° |
| C03 | C04 | C05 | C22 | 0.9° | 0.0° |
| C04 | C03 | C24 | C23 | 0.8° | 0.5° |
| C04 | C03 | C02 | C24 | 177.6° | 179.7° |
| C04 | C03 | C02 | N25 | 4.3° | 179.5° |
| C04 | C03 | C24 | H241 | 179.2° | 179.8° |
| C04 | C05 | N06 | C07 | 0.5° | 0.0° |
| C05 | C04 | N21 | C07 | 0.1° | 0.0° |
| C04 | C05 | N06 | C22 | 178.2° | 180.0° |
| C04 | C05 | C22 | C23 | 0.0° | 0.0° |
| C05 | C04 | C03 | C02 | 179.0° | 180.0° |
| C05 | C04 | C03 | C24 | 1.4° | 0.2° |
| C04 | C05 | C22 | H221 | 180.0° | 180.0° |
| C04 | C05 | N06 | H061 | 179.4° | 180.0° |
| N06 | C07 | C08 | C09 | 43.9° | 179.7° |
| N06 | C07 | C08 | N21 | 173.9° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C22 | 178.8° | 180.0° |
| N06 | C07 | N21 | C04 | 0.2° | 0.0° |
| N06 | C07 | C08 | C14 | 130.9° | 0.0° |
| C08 | C09 | C10 | C11 | 1.6° | 0.0° |
| C09 | C08 | C14 | C12 | 3.1° | 0.2° |
| C08 | C09 | C10 | N15 | 178.2° | 180.0° |
| C08 | C09 | N15 | C16 | 153.2° | 120.0° |
| C09 | C08 | C07 | C14 | 174.8° | 179.8° |
| C09 | C08 | C07 | N21 | 142.2° | 0.3° |
| C08 | C09 | N15 | C20 | 71.5° | 116.2° |
| C09 | C08 | C14 | H141 | 177.0° | 179.7° |
| C08 | C09 | C10 | H101 | 178.4° | 179.8° |
| C10 | C11 | C12 | H111 | 180.0° | 179.8° |
| C10 | C11 | C12 | CL13 | 179.5° | 179.8° |
| C10 | C11 | C12 | C14 | 0.9° | 0.2° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | N15 | 179.8° | 180.0° |
| C11 | C12 | CL13 | C14 | 178.6° | 180.0° |
| C12 | C11 | C10 | C09 | 0.6° | 0.2° |
| C11 | C12 | C14 | C08 | 0.9° | 0.1° |
| C11 | C12 | C14 | H141 | 179.2° | 179.9° |
| C12 | C11 | C10 | H101 | 179.4° | 180.0° |
| CL13 | C12 | C14 | C08 | 177.8° | 180.0° |
| CL13 | C12 | C11 | H111 | 0.5° | 0.1° |
| CL13 | C12 | C14 | H141 | 2.2° | 0.1° |
| C12 | C14 | C08 | C07 | 178.1° | 180.0° |
| C12 | C14 | C08 | H141 | 180.0° | 179.9° |
| C14 | C12 | C11 | H111 | 179.1° | 179.9° |
| C10 | C09 | N15 | C16 | 28.5° | 60.0° |
| C10 | C09 | C08 | C07 | 178.0° | 180.0° |
| C10 | C09 | C08 | C14 | 3.4° | 0.2° |
| C10 | C09 | N15 | C20 | 106.8° | 63.9° |
| C09 | C10 | C11 | H111 | 179.4° | 180.0° |
| C09 | N15 | C16 | C20 | 139.0° | 123.9° |
| C09 | N15 | C16 | C17 | 169.7° | 176.8° |
| C09 | N15 | C20 | C19 | 164.6° | 176.8° |
| N15 | C09 | C08 | C07 | 3.7° | 0.0° |
| N15 | C09 | C08 | C14 | 178.2° | 179.8° |
| C09 | N15 | C20 | H202 | 75.1° | 63.3° |
| C09 | N15 | C20 | H201 | 44.4° | 56.8° |
| N15 | C09 | C10 | H101 | 0.2° | 0.2° |
| C09 | N15 | C16 | H161 | 70.0° | 56.8° |
| C09 | N15 | C16 | H162 | 49.4° | 63.2° |
| N15 | C16 | C17 | H161 | 120.3° | 120.0° |
| N15 | C16 | C17 | H162 | 120.3° | 120.0° |
| N15 | C16 | C17 | N18 | 52.6° | 58.4° |
| C16 | N15 | C20 | C19 | 56.0° | 59.3° |
| C16 | N15 | C20 | H202 | 64.2° | 60.6° |
| C16 | N15 | C20 | H201 | 176.2° | 179.3° |
| N15 | C16 | H161 | H162 | 119.1° | 120.0° |
| N15 | C16 | C17 | H171 | 173.1° | 178.4° |
| N15 | C16 | C17 | H172 | 67.9° | 61.6° |
| C16 | C17 | N18 | H171 | 120.5° | 120.0° |
| C16 | C17 | N18 | H172 | 120.5° | 120.0° |
| C16 | C17 | N18 | C19 | 57.1° | 59.3° |
| C17 | C16 | N15 | C20 | 51.3° | 59.3° |
| C17 | C16 | H161 | H162 | 119.1° | 120.0° |
| C16 | C17 | H171 | H172 | 118.6° | 120.0° |
| C16 | C17 | N18 | H181 | 63.2° | 64.6° |
| C17 | N18 | C19 | H181 | 120.3° | 123.8° |
| C17 | N18 | C19 | C20 | 60.8° | 59.3° |
| N18 | C17 | C16 | H161 | 67.7° | 178.4° |
| N18 | C17 | C16 | H162 | 172.9° | 61.6° |
| N18 | C17 | H171 | H172 | 118.6° | 120.1° |
| C17 | N18 | C19 | H191 | 179.2° | 60.6° |
| C17 | N18 | C19 | H192 | 59.2° | 179.3° |
| N18 | C19 | C20 | H191 | 120.1° | 119.9° |
| N18 | C19 | C20 | H192 | 120.0° | 120.0° |
| N18 | C19 | C20 | N15 | 60.9° | 58.4° |
| N18 | C19 | C20 | H202 | 59.3° | 61.6° |
| N18 | C19 | C20 | H201 | 178.9° | 178.4° |
| C19 | N18 | C17 | H171 | 177.6° | 179.3° |
| C19 | N18 | C17 | H172 | 63.4° | 60.7° |
| N18 | C19 | H191 | H192 | 119.9° | 120.0° |
| C19 | C20 | N15 | H202 | 120.2° | 119.9° |
| C19 | C20 | N15 | H201 | 120.2° | 120.0° |
| C19 | C20 | H202 | H201 | 119.4° | 120.1° |
| C20 | C19 | H191 | H192 | 119.9° | 120.1° |
| C20 | C19 | N18 | H181 | 59.5° | 64.5° |
| C08 | C07 | N06 | C05 | 174.0° | 180.0° |
| C08 | C07 | N21 | C04 | 174.6° | 180.0° |
| C07 | C08 | C14 | H141 | 1.9° | 0.1° |
| C08 | C07 | N06 | H061 | 6.0° | 0.0° |
| N21 | C07 | N06 | C05 | 0.5° | 0.0° |
| N21 | C07 | C08 | C14 | 42.9° | 180.0° |
| N21 | C07 | N06 | H061 | 179.5° | 180.0° |
| N06 | C05 | C22 | C23 | 178.1° | 180.0° |
| N06 | C05 | C04 | N21 | 0.4° | 0.0° |
| N06 | C05 | C22 | H221 | 1.9° | 0.0° |
| C05 | C22 | C23 | H221 | 180.0° | 180.0° |
| C05 | C22 | C23 | C24 | 0.6° | 0.2° |
| C22 | C05 | C04 | N21 | 178.9° | 180.0° |
| C05 | C22 | C23 | H231 | 179.4° | 180.0° |
| C22 | C05 | N06 | H061 | 1.2° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C22 | C23 | C24 | C03 | 0.2° | 0.5° |
| C22 | C23 | C24 | H241 | 179.8° | 179.8° |
| C23 | C24 | C03 | C02 | 178.4° | 179.7° |
| C23 | C24 | C03 | H241 | 180.0° | 179.7° |
| C24 | C23 | C22 | H221 | 179.4° | 179.8° |
| C03 | C02 | N25 | C26 | 177.4° | 179.7° |
| C02 | C03 | C04 | N21 | 3.7° | 0.0° |
| C02 | C03 | C24 | H241 | 1.6° | 0.0° |
| C03 | C02 | N25 | H251 | 2.6° | 0.2° |
| C02 | N25 | C26 | H251 | 180.0° | 179.9° |
| C02 | N25 | C26 | N27 | 174.4° | 0.3° |
| N25 | C02 | C03 | C24 | 173.2° | 0.2° |
| C02 | N25 | C26 | S30 | 3.5° | 180.0° |
| N25 | C26 | N27 | S30 | 178.2° | 179.8° |
| N25 | C26 | N27 | C28 | 178.7° | 180.0° |
| N25 | C26 | S30 | C29 | 178.9° | 180.0° |
| C26 | N27 | C28 | C29 | 0.1° | 0.1° |
| N27 | C26 | S30 | C29 | 0.7° | 0.2° |
| C26 | N27 | C28 | H281 | 179.9° | 179.9° |
| N27 | C26 | N25 | H251 | 5.5° | 179.8° |
| N27 | C28 | C29 | H281 | 180.0° | 180.0° |
| N27 | C28 | C29 | S30 | 0.4° | 0.1° |
| N27 | C28 | C29 | C31 | 179.7° | 180.0° |
| C28 | N27 | C26 | S30 | 0.5° | 0.2° |
| C28 | C29 | S30 | C31 | 179.9° | 179.9° |
| C28 | C29 | S30 | C26 | 0.6° | 0.2° |
| C28 | C29 | C31 | H311 | 179.9° | 90.0° |
| C28 | C29 | C31 | H313 | 59.8° | 150.0° |
| C28 | C29 | C31 | H312 | 60.1° | 30.1° |
| S30 | C29 | C31 | H311 | 0.0° | 89.9° |
| S30 | C29 | C31 | H313 | 120.0° | 30.2° |
| S30 | C29 | C31 | H312 | 120.0° | 150.1° |
| S30 | C29 | C28 | H281 | 179.6° | 179.9° |
| C31 | C29 | S30 | C26 | 179.5° | 180.0° |
| C29 | C31 | H311 | H313 | 120.0° | 120.0° |
| C29 | C31 | H311 | H312 | 120.0° | 120.0° |
| C29 | C31 | H313 | H312 | 120.0° | 120.0° |
| C31 | C29 | C28 | H281 | 0.3° | 0.0° |
| C24 | C03 | C04 | N21 | 178.6° | 179.7° |
| C03 | C24 | C23 | H231 | 179.8° | 179.7° |
| N15 | C20 | H202 | H201 | 119.4° | 120.1° |
| C20 | N15 | C16 | H161 | 69.0° | 179.3° |
| C20 | N15 | C16 | H162 | 171.6° | 60.7° |
| N15 | C20 | C19 | H191 | 179.0° | 61.6° |
| N15 | C20 | C19 | H192 | 59.1° | 178.4° |
| S30 | C26 | N25 | H251 | 176.5° | 0.1° |
| H111 | C11 | C10 | H101 | 0.6° | 0.2° |
| H202 | C20 | C19 | H191 | 60.8° | 178.5° |
| H202 | C20 | C19 | H192 | 179.3° | 58.4° |
| H201 | C20 | C19 | H191 | 58.8° | 58.4° |
| H201 | C20 | C19 | H192 | 61.1° | 61.6° |
| H221 | C22 | C23 | H231 | 0.6° | 0.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
| H311 | C31 | H313 | H312 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 52.8° | 61.6° |
| H161 | C16 | C17 | H172 | 171.8° | 58.4° |
| H162 | C16 | C17 | H171 | 66.6° | 58.4° |
| H162 | C16 | C17 | H172 | 52.5° | 178.4° |
| H171 | C17 | N18 | H181 | 57.3° | 55.4° |
| H172 | C17 | N18 | H181 | 176.3° | 175.4° |
| H191 | C19 | N18 | H181 | 60.5° | 175.5° |
| H192 | C19 | N18 | H181 | 179.6° | 55.5° |
