A1BY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C03 | C02 | sing | 1.42Å | 1.48Å | |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| N06 | C05 | sing | 1.32Å | 1.34Å | Aromatic |
| C07 | N06 | doub | 1.31Å | 1.34Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C08 | doub | 1.42Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.55Å | |
| C14 | C03 | doub | 1.39Å | 1.51Å | |
| O15 | C14 | sing | 1.35Å | 1.41Å | |
| N16 | C14 | sing | 1.36Å | 1.49Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.47Å | 1.54Å | |
| N20 | C19 | trip | 1.14Å | 1.13Å | |
| C17 | N16 | sing | 1.47Å | 1.49Å | |
| C21 | N16 | sing | 1.38Å | 1.54Å | |
| C22 | C21 | doub | 1.41Å | 1.43Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| BR25 | C24 | sing | 1.89Å | 1.95Å | |
| C26 | C24 | sing | 1.39Å | 1.43Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C22 | sing | 1.47Å | 1.53Å | |
| C04 | C09 | sing | 1.42Å | 1.45Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.41Å | 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 | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.6° | 121.1° |
| O01 | C02 | C22 | 118.4° | 121.0° |
| C02 | C03 | C04 | 119.3° | 120.2° |
| C02 | C03 | C14 | 119.1° | 119.7° |
| C03 | C02 | C22 | 120.0° | 117.9° |
| C04 | C05 | N06 | 121.3° | 121.5° |
| C05 | C04 | C03 | 117.9° | 120.8° |
| C05 | C04 | C09 | 118.9° | 118.3° |
| C04 | C05 | H051 | 119.3° | 119.3° |
| C05 | N06 | C07 | 121.3° | 122.9° |
| N06 | C05 | H051 | 119.3° | 119.2° |
| N06 | C07 | C08 | 120.8° | 120.4° |
| N06 | C07 | H071 | 119.6° | 119.8° |
| C07 | C08 | C09 | 119.3° | 118.7° |
| C07 | C08 | C13 | 120.4° | 122.0° |
| C08 | C07 | H071 | 119.6° | 119.9° |
| C08 | C09 | C10 | 119.4° | 119.6° |
| C08 | C09 | C04 | 118.3° | 118.2° |
| C09 | C08 | C13 | 120.3° | 119.3° |
| C09 | C10 | C11 | 120.4° | 119.5° |
| C10 | C09 | C04 | 122.3° | 122.2° |
| C09 | C10 | H101 | 119.8° | 120.2° |
| C10 | C11 | C12 | 119.8° | 121.0° |
| C11 | C10 | H101 | 119.8° | 120.3° |
| C10 | C11 | H111 | 120.1° | 119.5° |
| C11 | C12 | C13 | 120.3° | 121.0° |
| C12 | C11 | H111 | 120.1° | 119.5° |
| C11 | C12 | H121 | 119.8° | 119.5° |
| C12 | C13 | C08 | 119.7° | 119.5° |
| C13 | C12 | H121 | 119.8° | 119.4° |
| C12 | C13 | H131 | 120.2° | 120.2° |
| C04 | C03 | C14 | 121.5° | 120.2° |
| C03 | C04 | C09 | 123.2° | 120.9° |
| C03 | C14 | O15 | 119.1° | 119.0° |
| C03 | C14 | N16 | 120.6° | 121.9° |
| O15 | C14 | N16 | 120.3° | 119.1° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C14 | N16 | C17 | 121.7° | 119.1° |
| C14 | N16 | C21 | 119.1° | 121.8° |
| C17 | C18 | C19 | 110.4° | 109.5° |
| C18 | C17 | N16 | 111.6° | 109.4° |
| C17 | C18 | H181 | 109.2° | 109.5° |
| C17 | C18 | H182 | 109.2° | 109.5° |
| C18 | C17 | H171 | 108.9° | 109.5° |
| C18 | C17 | H172 | 108.9° | 109.5° |
| C18 | C19 | N20 | 177.8° | 179.9° |
| C19 | C18 | H181 | 109.3° | 109.5° |
| C19 | C18 | H182 | 109.3° | 109.4° |
| C17 | N16 | C21 | 119.2° | 119.1° |
| N16 | C17 | H171 | 109.0° | 109.4° |
| N16 | C17 | H172 | 109.0° | 109.5° |
| N16 | C21 | C22 | 120.1° | 119.9° |
| N16 | C21 | C27 | 120.7° | 120.7° |
| C21 | C22 | C23 | 120.8° | 120.1° |
| C21 | C22 | C02 | 121.0° | 118.8° |
| C22 | C21 | C27 | 119.1° | 119.4° |
| C22 | C23 | C24 | 120.1° | 119.6° |
| C23 | C22 | C02 | 118.2° | 121.1° |
| C22 | C23 | H231 | 120.0° | 120.2° |
| C23 | C24 | BR25 | 119.6° | 119.9° |
| C23 | C24 | C26 | 119.4° | 120.3° |
| C24 | C23 | H231 | 120.0° | 120.2° |
| BR25 | C24 | C26 | 120.9° | 119.8° |
| C24 | C26 | C27 | 120.4° | 120.7° |
| C24 | C26 | H261 | 119.8° | 119.7° |
| C26 | C27 | C21 | 120.3° | 119.9° |
| C27 | C26 | H261 | 119.8° | 119.6° |
| C26 | C27 | H271 | 119.9° | 120.0° |
| C08 | C13 | H131 | 120.1° | 120.3° |
| C21 | C27 | H271 | 119.8° | 120.0° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C22 | 179.7° | 179.4° |
| O01 | C02 | C03 | C04 | 0.7° | 0.4° |
| O01 | C02 | C03 | C14 | 179.9° | 179.7° |
| O01 | C02 | C22 | C21 | 179.6° | 180.0° |
| O01 | C02 | C22 | C23 | 0.4° | 0.0° |
| C02 | C03 | C04 | C05 | 59.8° | 105.6° |
| C02 | C03 | C04 | C14 | 179.2° | 179.3° |
| C02 | C03 | C14 | O15 | 179.9° | 180.0° |
| C02 | C03 | C14 | N16 | 0.6° | 0.7° |
| C03 | C02 | C22 | C21 | 0.1° | 0.6° |
| C03 | C02 | C22 | C23 | 179.9° | 179.5° |
| C02 | C03 | C04 | C09 | 119.8° | 74.4° |
| C04 | C05 | N06 | H051 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.0° | 0.2° |
| C05 | C04 | C09 | C08 | 0.3° | 0.2° |
| C05 | C04 | C09 | C10 | 179.3° | 180.0° |
| C05 | C04 | C03 | C09 | 179.6° | 180.0° |
| C05 | C04 | C03 | C14 | 119.4° | 75.1° |
| C05 | N06 | C07 | C08 | 0.1° | 0.2° |
| N06 | C05 | C04 | C03 | 179.8° | 180.0° |
| N06 | C05 | C04 | C09 | 0.2° | 0.0° |
| C05 | N06 | C07 | H071 | 179.9° | 180.0° |
| N06 | C07 | C08 | H071 | 180.0° | 179.7° |
| N06 | C07 | C08 | C09 | 0.2° | 0.0° |
| N06 | C07 | C08 | C13 | 179.7° | 180.0° |
| C07 | N06 | C05 | H051 | 180.0° | 179.8° |
| C07 | C08 | C09 | C13 | 179.5° | 180.0° |
| C07 | C08 | C09 | C10 | 179.3° | 180.0° |
| C07 | C08 | C13 | C12 | 179.7° | 180.0° |
| C07 | C08 | C09 | C04 | 0.4° | 0.2° |
| C07 | C08 | C13 | H131 | 0.3° | 0.1° |
| C08 | C09 | C10 | C04 | 179.6° | 179.8° |
| C08 | C09 | C10 | C11 | 0.5° | 0.0° |
| C09 | C08 | C13 | C12 | 0.2° | 0.0° |
| C08 | C09 | C04 | C03 | 179.9° | 179.8° |
| C08 | C09 | C10 | H101 | 179.5° | 179.7° |
| C09 | C08 | C13 | H131 | 179.8° | 179.9° |
| C09 | C08 | C07 | H071 | 179.7° | 179.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C09 | C04 | C03 | 0.3° | 0.0° |
| C10 | C09 | C08 | C13 | 0.2° | 0.0° |
| C09 | C10 | C11 | H111 | 179.7° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C09 | C04 | 179.8° | 179.8° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 0.4° | 0.0° |
| C12 | C11 | C10 | H101 | 179.6° | 179.7° |
| C11 | C12 | C13 | H131 | 179.6° | 179.9° |
| C12 | C13 | C08 | H131 | 180.0° | 180.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C04 | C03 | C14 | O15 | 0.8° | 0.7° |
| C04 | C03 | C14 | N16 | 179.8° | 180.0° |
| C04 | C03 | C02 | C22 | 179.6° | 179.8° |
| C03 | C04 | C05 | H051 | 0.2° | 0.0° |
| C03 | C14 | O15 | N16 | 179.4° | 179.3° |
| C03 | C14 | N16 | C17 | 179.5° | 180.0° |
| C03 | C14 | N16 | C21 | 0.4° | 0.1° |
| C14 | C03 | C02 | C22 | 0.4° | 0.9° |
| C14 | C03 | C04 | C09 | 61.0° | 104.9° |
| C03 | C14 | O15 | H151 | 180.0° | 0.1° |
| O15 | C14 | N16 | C17 | 0.0° | 0.7° |
| O15 | C14 | N16 | C21 | 179.8° | 179.4° |
| C14 | N16 | C17 | C18 | 94.3° | 90.1° |
| C14 | N16 | C17 | C21 | 179.8° | 179.9° |
| C14 | N16 | C21 | C22 | 0.1° | 0.2° |
| C14 | N16 | C21 | C27 | 179.6° | 180.0° |
| C14 | N16 | C17 | H171 | 26.0° | 149.9° |
| C14 | N16 | C17 | H172 | 145.4° | 29.9° |
| N16 | C14 | O15 | H151 | 0.6° | 179.4° |
| C17 | C18 | C19 | H181 | 120.1° | 120.0° |
| C17 | C18 | C19 | H182 | 120.1° | 120.0° |
| C17 | C18 | C19 | N20 | 19.5° | 92.4° |
| C18 | C17 | N16 | H171 | 120.3° | 120.0° |
| C18 | C17 | N16 | H172 | 120.3° | 120.0° |
| C18 | C17 | N16 | C21 | 85.9° | 90.0° |
| C17 | C18 | H181 | H182 | 119.5° | 120.1° |
| C18 | C17 | H171 | H172 | 119.0° | 120.0° |
| C19 | C18 | C17 | N16 | 56.4° | 180.0° |
| C19 | C18 | H181 | H182 | 119.6° | 119.9° |
| C19 | C18 | C17 | H171 | 63.9° | 60.1° |
| C19 | C18 | C17 | H172 | 176.8° | 60.0° |
| N20 | C19 | C18 | H181 | 100.6° | 27.7° |
| N20 | C19 | C18 | H182 | 139.6° | 147.6° |
| C17 | N16 | C21 | C22 | 180.0° | 179.7° |
| C17 | N16 | C21 | C27 | 0.6° | 0.1° |
| N16 | C17 | C18 | H181 | 63.7° | 60.0° |
| N16 | C17 | C18 | H182 | 176.6° | 60.0° |
| N16 | C17 | H171 | H172 | 119.1° | 120.0° |
| N16 | C21 | C22 | C27 | 179.5° | 179.8° |
| N16 | C21 | C22 | C23 | 179.7° | 180.0° |
| N16 | C21 | C27 | C26 | 179.8° | 179.9° |
| N16 | C21 | C22 | C02 | 0.4° | 0.1° |
| N16 | C21 | C27 | H271 | 0.2° | 0.0° |
| C21 | N16 | C17 | H171 | 153.8° | 30.0° |
| C21 | N16 | C17 | H172 | 34.4° | 150.0° |
| C21 | C22 | C23 | C02 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C27 | C26 | 0.3° | 0.3° |
| C21 | C22 | C23 | H231 | 179.8° | 180.0° |
| C22 | C21 | C27 | H271 | 179.7° | 179.8° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | BR25 | 179.6° | 179.8° |
| C22 | C23 | C24 | C26 | 0.4° | 0.2° |
| C23 | C22 | C21 | C27 | 0.2° | 0.2° |
| C23 | C24 | BR25 | C26 | 179.2° | 180.0° |
| C23 | C24 | C26 | C27 | 0.2° | 0.2° |
| C24 | C23 | C22 | C02 | 179.8° | 180.0° |
| C23 | C24 | C26 | H261 | 179.8° | 180.0° |
| BR25 | C24 | C26 | C27 | 179.4° | 179.8° |
| BR25 | C24 | C23 | H231 | 0.4° | 0.2° |
| BR25 | C24 | C26 | H261 | 0.6° | 0.0° |
| C24 | C26 | C27 | H261 | 180.0° | 179.8° |
| C24 | C26 | C27 | C21 | 0.2° | 0.1° |
| C26 | C24 | C23 | H231 | 179.6° | 179.8° |
| C24 | C26 | C27 | H271 | 179.9° | 180.0° |
| C26 | C27 | C21 | H271 | 180.0° | 179.9° |
| C02 | C22 | C21 | C27 | 179.8° | 179.7° |
| C02 | C22 | C23 | H231 | 0.2° | 0.0° |
| C04 | C09 | C08 | C13 | 179.9° | 179.8° |
| C04 | C09 | C10 | H101 | 0.1° | 0.1° |
| C09 | C04 | C05 | H051 | 179.9° | 180.0° |
| C08 | C13 | C12 | H121 | 179.6° | 180.0° |
| C13 | C08 | C07 | H071 | 0.2° | 0.2° |
| C21 | C27 | C26 | H261 | 179.9° | 179.7° |
| H101 | C10 | C11 | H111 | 0.3° | 0.3° |
| H111 | C11 | C12 | H121 | 0.1° | 0.1° |
| H121 | C12 | C13 | H131 | 0.4° | 0.1° |
| H261 | C26 | C27 | H271 | 0.1° | 0.2° |
| H181 | C18 | C17 | H171 | 176.0° | 60.0° |
| H181 | C18 | C17 | H172 | 56.6° | 180.0° |
| H182 | C18 | C17 | H171 | 56.2° | 180.0° |
| H182 | C18 | C17 | H172 | 63.1° | 59.9° |
