A1BHP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| C04 | C03 | doub | 1.41Å | 1.44Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.38Å | Aromatic |
| C07 | N06 | sing | 1.37Å | 1.34Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C09 | sing | 1.39Å | 1.47Å | |
| C15 | N14 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.48Å | |
| N17 | C16 | sing | 1.47Å | 1.43Å | |
| C18 | N17 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C08 | C07 | sing | 1.48Å | 1.54Å | |
| N20 | C07 | doub | 1.31Å | 1.34Å | Aromatic |
| N06 | C05 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.57Å | |
| N24 | C02 | sing | 1.35Å | 1.45Å | |
| C25 | N24 | sing | 1.39Å | 1.41Å | |
| N26 | C25 | doub | 1.30Å | 1.35Å | Aromatic |
| C27 | N26 | sing | 1.32Å | 1.44Å | Aromatic |
| C28 | C27 | sing | 1.51Å | 1.52Å | |
| C29 | C27 | doub | 1.33Å | 1.44Å | Aromatic |
| S30 | C29 | sing | 1.76Å | 1.61Å | Aromatic |
| C03 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | N20 | sing | 1.34Å | 1.35Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| N14 | C19 | sing | 1.47Å | 1.48Å | |
| C25 | S30 | sing | 1.71Å | 1.64Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 1.01Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 122.7° | 120.0° |
| O01 | C02 | N24 | 122.3° | 120.0° |
| C03 | C04 | C05 | 119.6° | 119.2° |
| C04 | C03 | C02 | 118.6° | 120.3° |
| C04 | C03 | C23 | 119.9° | 119.4° |
| C03 | C04 | N20 | 133.4° | 133.4° |
| C04 | C05 | N06 | 107.3° | 106.1° |
| C04 | C05 | C21 | 120.6° | 120.1° |
| C05 | C04 | N20 | 106.9° | 107.4° |
| N06 | C07 | C08 | 125.2° | 125.2° |
| N06 | C07 | N20 | 108.3° | 109.7° |
| C07 | N06 | C05 | 108.5° | 107.1° |
| C07 | N06 | H061 | 125.7° | 126.4° |
| C08 | C09 | C10 | 120.2° | 119.6° |
| C08 | C09 | N14 | 118.7° | 120.2° |
| C09 | C08 | C07 | 120.3° | 120.2° |
| C09 | C08 | C13 | 120.5° | 119.6° |
| C10 | C11 | C12 | 119.1° | 120.4° |
| C11 | C10 | C09 | 119.9° | 120.1° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 120.5° | 119.8° |
| C11 | C12 | C13 | 121.2° | 120.3° |
| C12 | C11 | H111 | 120.4° | 119.8° |
| C11 | C12 | H121 | 119.4° | 119.9° |
| C12 | C13 | C08 | 119.0° | 120.0° |
| C13 | C12 | H121 | 119.4° | 119.9° |
| C12 | C13 | H131 | 120.5° | 120.0° |
| C10 | C09 | N14 | 121.1° | 120.2° |
| C09 | C10 | H101 | 120.1° | 119.9° |
| C09 | N14 | C15 | 115.3° | 111.0° |
| C09 | N14 | C19 | 114.5° | 111.0° |
| N14 | C15 | C16 | 112.9° | 109.4° |
| C15 | N14 | C19 | 110.0° | 110.9° |
| N14 | C15 | H152 | 108.6° | 109.5° |
| N14 | C15 | H151 | 108.6° | 109.5° |
| C15 | C16 | N17 | 114.9° | 109.3° |
| C16 | C15 | H152 | 108.6° | 109.5° |
| C16 | C15 | H151 | 108.6° | 109.5° |
| C15 | C16 | H161 | 108.1° | 109.5° |
| C15 | C16 | H162 | 108.1° | 109.5° |
| C16 | N17 | C18 | 112.1° | 110.9° |
| N17 | C16 | H161 | 108.1° | 109.5° |
| N17 | C16 | H162 | 108.1° | 109.6° |
| C16 | N17 | H171 | 108.8° | 111.0° |
| N17 | C18 | C19 | 114.7° | 109.4° |
| N17 | C18 | H182 | 108.1° | 109.5° |
| N17 | C18 | H181 | 108.1° | 109.4° |
| C18 | N17 | H171 | 108.8° | 111.0° |
| C18 | C19 | N14 | 112.0° | 109.3° |
| C19 | C18 | H182 | 108.2° | 109.5° |
| C19 | C18 | H181 | 108.2° | 109.5° |
| C18 | C19 | H192 | 108.9° | 109.5° |
| C18 | C19 | H191 | 108.9° | 109.5° |
| C08 | C07 | N20 | 126.5° | 125.2° |
| C07 | C08 | C13 | 119.1° | 120.2° |
| C07 | N20 | C04 | 109.0° | 109.8° |
| N06 | C05 | C21 | 132.1° | 133.9° |
| C05 | N06 | H061 | 125.8° | 126.5° |
| C05 | C21 | C22 | 119.2° | 120.3° |
| C05 | C21 | H211 | 120.4° | 119.9° |
| C21 | C22 | C23 | 120.9° | 120.6° |
| C22 | C21 | H211 | 120.4° | 119.8° |
| C21 | C22 | H221 | 119.6° | 119.6° |
| C22 | C23 | C03 | 119.8° | 120.4° |
| C23 | C22 | H221 | 119.6° | 119.7° |
| C22 | C23 | H231 | 120.0° | 119.8° |
| C03 | C02 | N24 | 115.1° | 120.0° |
| C02 | C03 | C23 | 121.5° | 120.3° |
| C02 | N24 | C25 | 123.0° | 120.0° |
| C02 | N24 | H241 | 118.5° | 120.0° |
| N24 | C25 | N26 | 121.7° | 124.9° |
| N24 | C25 | S30 | 126.5° | 125.0° |
| C25 | N24 | H241 | 118.5° | 120.0° |
| C25 | N26 | C27 | 111.8° | 116.9° |
| N26 | C25 | S30 | 111.7° | 110.1° |
| N26 | C27 | C28 | 123.5° | 122.7° |
| N26 | C27 | C29 | 109.7° | 114.6° |
| C28 | C27 | C29 | 126.7° | 122.7° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.5° |
| C27 | C29 | S30 | 110.2° | 108.0° |
| C27 | C29 | H291 | 124.9° | 126.0° |
| C29 | S30 | C25 | 96.6° | 90.4° |
| S30 | C29 | H291 | 124.9° | 126.0° |
| C03 | C23 | H231 | 120.1° | 119.8° |
| C08 | C13 | H131 | 120.5° | 120.1° |
| N14 | C19 | H192 | 108.8° | 109.5° |
| N14 | C19 | H191 | 108.9° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.6° |
| H283 | C28 | H281 | 109.5° | 109.4° |
| H283 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 174.1° | 0.2° |
| O01 | C02 | C03 | N24 | 178.8° | 180.0° |
| O01 | C02 | N24 | C25 | 3.5° | 0.0° |
| O01 | C02 | C03 | C23 | 7.3° | 180.0° |
| O01 | C02 | N24 | H241 | 176.5° | 180.0° |
| C03 | C04 | C05 | N20 | 178.8° | 180.0° |
| C03 | C04 | N20 | C07 | 177.8° | 180.0° |
| C03 | C04 | C05 | N06 | 178.3° | 180.0° |
| C03 | C04 | C05 | C21 | 1.3° | 0.0° |
| C04 | C03 | C23 | C22 | 0.7° | 0.6° |
| C04 | C03 | C02 | C23 | 178.6° | 179.8° |
| C04 | C03 | C02 | N24 | 4.6° | 179.8° |
| C04 | C03 | C23 | H231 | 179.3° | 179.7° |
| C04 | C05 | N06 | C07 | 0.0° | 0.0° |
| C05 | C04 | N20 | C07 | 0.7° | 0.0° |
| C04 | C05 | N06 | C21 | 179.6° | 179.9° |
| C04 | C05 | C21 | C22 | 0.4° | 0.0° |
| C05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C05 | C04 | C03 | C23 | 1.5° | 0.2° |
| C04 | C05 | C21 | H211 | 179.6° | 180.0° |
| C04 | C05 | N06 | H061 | 180.0° | 179.9° |
| N06 | C07 | C08 | C09 | 41.9° | 180.0° |
| N06 | C07 | C08 | N20 | 176.3° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C21 | 179.6° | 179.9° |
| N06 | C07 | N20 | C04 | 0.7° | 0.0° |
| N06 | C07 | C08 | C13 | 136.1° | 0.0° |
| C08 | C09 | C10 | C11 | 1.2° | 0.0° |
| C09 | C08 | C13 | C12 | 1.3° | 0.0° |
| C08 | C09 | C10 | N14 | 179.4° | 179.7° |
| C08 | C09 | N14 | C15 | 73.0° | 119.7° |
| C09 | C08 | C07 | C13 | 178.1° | 180.0° |
| C09 | C08 | C07 | N20 | 141.8° | 0.0° |
| C08 | C09 | N14 | C19 | 157.8° | 116.5° |
| C08 | C09 | C10 | H101 | 178.9° | 179.7° |
| C09 | C08 | C13 | H131 | 178.7° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.2° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | N14 | 179.4° | 179.7° |
| C10 | C11 | C12 | H121 | 177.8° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 1.8° | 0.0° |
| C11 | C12 | C13 | C08 | 2.0° | 0.0° |
| C12 | C11 | C10 | H101 | 178.2° | 179.8° |
| C11 | C12 | C13 | H131 | 178.0° | 180.0° |
| C12 | C13 | C08 | C07 | 179.4° | 180.0° |
| C12 | C13 | C08 | H131 | 180.0° | 180.0° |
| C13 | C12 | C11 | H111 | 177.8° | 180.0° |
| C10 | C09 | N14 | C15 | 106.4° | 60.0° |
| C10 | C09 | C08 | C07 | 179.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.9° | 0.0° |
| C10 | C09 | N14 | C19 | 22.7° | 63.8° |
| C09 | C10 | C11 | H111 | 178.2° | 180.0° |
| C09 | N14 | C15 | C19 | 131.3° | 123.8° |
| C09 | N14 | C15 | C16 | 174.3° | 176.8° |
| C09 | N14 | C19 | C18 | 177.6° | 176.8° |
| N14 | C09 | C08 | C07 | 1.6° | 0.3° |
| N14 | C09 | C08 | C13 | 179.7° | 179.7° |
| N14 | C09 | C10 | H101 | 0.5° | 0.0° |
| C09 | N14 | C15 | H152 | 53.8° | 63.2° |
| C09 | N14 | C15 | H151 | 65.2° | 56.9° |
| C09 | N14 | C19 | H192 | 57.2° | 56.9° |
| C09 | N14 | C19 | H191 | 62.1° | 63.3° |
| N14 | C15 | C16 | H152 | 120.5° | 120.0° |
| N14 | C15 | C16 | H151 | 120.5° | 120.0° |
| N14 | C15 | C16 | N17 | 54.9° | 58.4° |
| C15 | N14 | C19 | C18 | 50.7° | 59.3° |
| N14 | C15 | H152 | H151 | 118.4° | 120.1° |
| N14 | C15 | C16 | H161 | 65.9° | 61.5° |
| N14 | C15 | C16 | H162 | 175.7° | 178.4° |
| C15 | N14 | C19 | H192 | 171.1° | 179.2° |
| C15 | N14 | C19 | H191 | 69.7° | 60.6° |
| C15 | C16 | N17 | H161 | 120.8° | 120.0° |
| C15 | C16 | N17 | H162 | 120.8° | 120.0° |
| C15 | C16 | N17 | C18 | 49.7° | 59.3° |
| C16 | C15 | N14 | C19 | 54.4° | 59.3° |
| C16 | C15 | H152 | H151 | 118.4° | 120.1° |
| C15 | C16 | H161 | H162 | 117.5° | 120.0° |
| C15 | C16 | N17 | H171 | 170.1° | 176.8° |
| C16 | N17 | C18 | H171 | 120.4° | 123.9° |
| C16 | N17 | C18 | C19 | 46.5° | 59.3° |
| N17 | C16 | C15 | H152 | 175.5° | 61.6° |
| N17 | C16 | C15 | H151 | 65.5° | 178.3° |
| N17 | C16 | H161 | H162 | 117.6° | 120.1° |
| C16 | N17 | C18 | H182 | 74.3° | 179.3° |
| C16 | N17 | C18 | H181 | 167.3° | 60.7° |
| N17 | C18 | C19 | H182 | 120.8° | 120.0° |
| N17 | C18 | C19 | H181 | 120.8° | 119.9° |
| N17 | C18 | C19 | N14 | 48.4° | 58.4° |
| C18 | N17 | C16 | H161 | 71.1° | 60.6° |
| C18 | N17 | C16 | H162 | 170.5° | 179.3° |
| N17 | C18 | H182 | H181 | 117.6° | 120.0° |
| N17 | C18 | C19 | H192 | 168.8° | 178.3° |
| N17 | C18 | C19 | H191 | 71.9° | 61.6° |
| C18 | C19 | N14 | H192 | 120.4° | 119.9° |
| C18 | C19 | N14 | H191 | 120.4° | 119.9° |
| C19 | C18 | H182 | H181 | 117.6° | 120.1° |
| C18 | C19 | H192 | H191 | 118.9° | 120.0° |
| C19 | C18 | N17 | H171 | 166.8° | 176.8° |
| C08 | C07 | N06 | C05 | 177.3° | 180.0° |
| C08 | C07 | N20 | C04 | 177.5° | 180.0° |
| C07 | C08 | C13 | H131 | 0.6° | 0.1° |
| C08 | C07 | N06 | H061 | 2.7° | 0.1° |
| N20 | C07 | N06 | C05 | 0.4° | 0.0° |
| N20 | C07 | C08 | C13 | 40.1° | 180.0° |
| N20 | C07 | N06 | H061 | 179.6° | 179.9° |
| N06 | C05 | C21 | C22 | 179.1° | 179.9° |
| N06 | C05 | C04 | N20 | 0.5° | 0.0° |
| N06 | C05 | C21 | H211 | 0.9° | 0.1° |
| C05 | C21 | C22 | H211 | 180.0° | 180.0° |
| C05 | C21 | C22 | C23 | 0.3° | 0.3° |
| C21 | C05 | C04 | N20 | 179.9° | 179.9° |
| C05 | C21 | C22 | H221 | 179.7° | 180.0° |
| C21 | C05 | N06 | H061 | 0.4° | 0.2° |
| C21 | C22 | C23 | H221 | 180.0° | 179.7° |
| C21 | C22 | C23 | C03 | 0.2° | 0.6° |
| C21 | C22 | C23 | H231 | 179.8° | 179.7° |
| C22 | C23 | C03 | C02 | 179.3° | 179.6° |
| C22 | C23 | C03 | H231 | 180.0° | 179.7° |
| C23 | C22 | C21 | H211 | 179.7° | 179.6° |
| C03 | C02 | N24 | C25 | 177.8° | 180.0° |
| C02 | C03 | C04 | N20 | 1.5° | 0.0° |
| C02 | C03 | C23 | H231 | 0.7° | 0.1° |
| C03 | C02 | N24 | H241 | 2.2° | 0.0° |
| C02 | N24 | C25 | H241 | 180.0° | 180.0° |
| C02 | N24 | C25 | N26 | 173.6° | 179.7° |
| N24 | C02 | C03 | C23 | 174.0° | 0.0° |
| C02 | N24 | C25 | S30 | 1.6° | 0.0° |
| N24 | C25 | N26 | S30 | 175.8° | 179.7° |
| N24 | C25 | N26 | C27 | 177.1° | 180.0° |
| N24 | C25 | S30 | C29 | 177.4° | 180.0° |
| C25 | N26 | C27 | C28 | 179.6° | 180.0° |
| C25 | N26 | C27 | C29 | 0.0° | 0.1° |
| N26 | C25 | S30 | C29 | 1.8° | 0.3° |
| N26 | C25 | N24 | H241 | 6.4° | 0.3° |
| N26 | C27 | C28 | C29 | 179.5° | 179.8° |
| N26 | C27 | C29 | S30 | 1.3° | 0.1° |
| C27 | N26 | C25 | S30 | 1.3° | 0.3° |
| N26 | C27 | C28 | H283 | 0.0° | 90.0° |
| N26 | C27 | C28 | H281 | 120.0° | 150.1° |
| N26 | C27 | C28 | H282 | 120.0° | 30.1° |
| N26 | C27 | C29 | H291 | 178.7° | 179.9° |
| C28 | C27 | C29 | S30 | 179.1° | 179.8° |
| C27 | C28 | H283 | H281 | 120.0° | 120.0° |
| C27 | C28 | H283 | H282 | 120.0° | 120.1° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C28 | C27 | C29 | H291 | 0.9° | 0.3° |
| C27 | C29 | S30 | H291 | 180.0° | 180.0° |
| C27 | C29 | S30 | C25 | 1.8° | 0.2° |
| C29 | C27 | C28 | H283 | 179.6° | 89.8° |
| C29 | C27 | C28 | H281 | 59.5° | 30.1° |
| C29 | C27 | C28 | H282 | 60.4° | 150.1° |
| C23 | C03 | C04 | N20 | 179.9° | 179.8° |
| C03 | C23 | C22 | H221 | 179.8° | 179.7° |
| C08 | C13 | C12 | H121 | 178.0° | 180.0° |
| C19 | N14 | C15 | H152 | 174.9° | 60.6° |
| C19 | N14 | C15 | H151 | 66.1° | 179.3° |
| N14 | C19 | C18 | H182 | 72.3° | 178.4° |
| N14 | C19 | C18 | H181 | 169.2° | 61.5° |
| N14 | C19 | H192 | H191 | 118.9° | 120.1° |
| C25 | S30 | C29 | H291 | 178.2° | 179.8° |
| S30 | C25 | N24 | H241 | 178.4° | 180.0° |
| H101 | C10 | C11 | H111 | 1.8° | 0.3° |
| H111 | C11 | C12 | H121 | 2.2° | 0.0° |
| H121 | C12 | C13 | H131 | 2.0° | 0.0° |
| H152 | C15 | C16 | H161 | 54.6° | 178.5° |
| H152 | C15 | C16 | H162 | 63.8° | 58.5° |
| H151 | C15 | C16 | H161 | 173.6° | 58.4° |
| H151 | C15 | C16 | H162 | 55.2° | 61.6° |
| H161 | C16 | N17 | H171 | 49.3° | 63.3° |
| H162 | C16 | N17 | H171 | 69.1° | 56.8° |
| H182 | C18 | C19 | H192 | 48.0° | 61.7° |
| H182 | C18 | C19 | H191 | 167.3° | 58.4° |
| H182 | C18 | N17 | H171 | 46.1° | 56.8° |
| H181 | C18 | C19 | H192 | 70.4° | 58.4° |
| H181 | C18 | C19 | H191 | 48.8° | 178.5° |
| H181 | C18 | N17 | H171 | 72.4° | 63.2° |
| H211 | C21 | C22 | H221 | 0.4° | 0.0° |
| H221 | C22 | C23 | H231 | 0.2° | 0.0° |
| H283 | C28 | H281 | H282 | 120.0° | 120.0° |
