A1B97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| N16 | C03 | sing | 1.37Å | 1.34Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.31Å | Aromatic |
| C27 | O26 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C02 | C17 | sing | 1.47Å | 1.53Å | |
| C03 | N04 | doub | 1.32Å | 1.35Å | Aromatic |
| C28 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C05 | doub | 1.38Å | 1.36Å | Aromatic |
| O26 | C25 | sing | 1.36Å | 1.40Å | |
| C25 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N04 | C05 | sing | 1.34Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C22 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.40Å | |
| C19 | O20 | sing | 1.36Å | 1.41Å | |
| C08 | N09 | doub | 1.30Å | 1.32Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
| O23 | C24 | sing | 1.43Å | 1.40Å | |
| O20 | C21 | sing | 1.43Å | 1.40Å | |
| N09 | N10 | sing | 1.40Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C06 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.1° | 120.0° |
| O01 | C02 | C17 | 120.9° | 120.0° |
| C03 | N16 | C15 | 108.3° | 107.4° |
| N16 | C03 | C02 | 127.1° | 125.6° |
| N16 | C03 | N04 | 107.7° | 108.8° |
| C03 | N16 | H16 | 125.8° | 126.3° |
| N16 | C15 | C05 | 108.3° | 106.9° |
| N16 | C15 | H15 | 125.9° | 126.5° |
| C15 | N16 | H16 | 125.8° | 126.3° |
| C27 | O26 | C25 | 115.5° | 117.0° |
| O26 | C27 | H25 | 109.5° | 109.5° |
| O26 | C27 | H26 | 109.5° | 109.5° |
| O26 | C27 | H27 | 109.4° | 109.4° |
| C03 | C02 | C17 | 118.1° | 120.0° |
| C02 | C03 | N04 | 125.2° | 125.6° |
| C02 | C17 | C28 | 121.1° | 120.1° |
| C02 | C17 | C18 | 118.9° | 120.1° |
| C03 | N04 | C05 | 108.3° | 109.1° |
| C17 | C28 | C25 | 120.2° | 120.0° |
| C28 | C17 | C18 | 120.0° | 119.8° |
| C17 | C28 | H28 | 119.9° | 120.0° |
| C28 | C25 | O26 | 119.4° | 120.0° |
| C28 | C25 | C22 | 119.5° | 120.1° |
| C25 | C28 | H28 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.5° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C15 | C05 | N04 | 107.4° | 107.8° |
| C15 | C05 | C06 | 126.9° | 126.1° |
| C05 | C15 | H15 | 125.8° | 126.6° |
| O26 | C25 | C22 | 121.1° | 120.0° |
| C25 | C22 | C19 | 120.3° | 120.1° |
| C25 | C22 | O23 | 120.3° | 119.9° |
| C18 | C19 | C22 | 119.5° | 120.1° |
| C18 | C19 | O20 | 119.3° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| N04 | C05 | C06 | 125.7° | 126.1° |
| C05 | C06 | C07 | 120.6° | 120.3° |
| C05 | C06 | C14 | 119.6° | 120.3° |
| C19 | C22 | O23 | 119.4° | 120.0° |
| C22 | C19 | O20 | 121.2° | 120.0° |
| C22 | O23 | C24 | 113.6° | 117.0° |
| C19 | O20 | C21 | 115.7° | 117.0° |
| N09 | C08 | C07 | 108.7° | 108.7° |
| C08 | N09 | N10 | 108.2° | 109.7° |
| N09 | C08 | H8 | 125.7° | 125.6° |
| C08 | C07 | C06 | 135.2° | 133.5° |
| C08 | C07 | C11 | 104.8° | 107.0° |
| C07 | C08 | H8 | 125.6° | 125.7° |
| O23 | C24 | H22 | 109.5° | 109.5° |
| O23 | C24 | H23 | 109.5° | 109.4° |
| O23 | C24 | H24 | 109.4° | 109.5° |
| O20 | C21 | H19 | 109.5° | 109.4° |
| O20 | C21 | H20 | 109.4° | 109.4° |
| O20 | C21 | H21 | 109.5° | 109.5° |
| N09 | N10 | C11 | 110.5° | 108.1° |
| N09 | N10 | H10 | 124.8° | 125.9° |
| C07 | C06 | C14 | 119.8° | 119.5° |
| C06 | C07 | C11 | 120.0° | 119.5° |
| C06 | C14 | C13 | 120.1° | 120.4° |
| C06 | C14 | H14 | 119.9° | 119.8° |
| C07 | C11 | N10 | 107.8° | 106.6° |
| C07 | C11 | C12 | 119.9° | 119.8° |
| C14 | C13 | C12 | 120.1° | 120.7° |
| C14 | C13 | H13 | 120.0° | 119.7° |
| C13 | C14 | H14 | 119.9° | 119.7° |
| N10 | C11 | C12 | 132.3° | 133.6° |
| C11 | N10 | H10 | 124.8° | 126.0° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | H13 | 120.0° | 119.6° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H22 | C24 | H23 | 109.5° | 109.5° |
| H22 | C24 | H24 | 109.4° | 109.5° |
| H23 | C24 | H24 | 109.5° | 109.5° |
| H25 | C27 | H26 | 109.4° | 109.5° |
| H25 | C27 | H27 | 109.5° | 109.4° |
| H26 | C27 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N16 | 49.1° | 84.7° |
| O01 | C02 | C03 | C17 | 179.5° | 180.0° |
| O01 | C02 | C03 | N04 | 131.3° | 95.0° |
| O01 | C02 | C17 | C28 | 25.9° | 174.6° |
| O01 | C02 | C17 | C18 | 154.7° | 5.2° |
| C03 | N16 | C15 | H16 | 180.0° | 179.6° |
| N16 | C03 | C02 | N04 | 179.6° | 179.6° |
| N16 | C03 | C02 | C17 | 131.4° | 95.3° |
| C03 | N16 | C15 | C05 | 0.1° | 0.5° |
| N16 | C03 | N04 | C05 | 0.0° | 0.3° |
| C03 | N16 | C15 | H15 | 179.9° | 179.8° |
| C15 | N16 | C03 | C02 | 179.7° | 179.9° |
| C15 | N16 | C03 | N04 | 0.1° | 0.5° |
| N16 | C15 | C05 | H15 | 180.0° | 179.7° |
| N16 | C15 | C05 | N04 | 0.1° | 0.3° |
| N16 | C15 | C05 | C06 | 179.9° | 179.8° |
| C27 | O26 | C25 | C28 | 36.3° | 5.4° |
| C27 | O26 | C25 | C22 | 144.2° | 174.7° |
| O26 | C27 | H25 | H26 | 120.0° | 120.1° |
| O26 | C27 | H25 | H27 | 120.0° | 119.9° |
| O26 | C27 | H26 | H27 | 120.0° | 120.0° |
| C03 | C02 | C17 | C28 | 153.7° | 5.4° |
| C03 | C02 | C17 | C18 | 25.8° | 174.9° |
| C02 | C03 | N04 | C05 | 179.7° | 180.0° |
| C02 | C03 | N16 | H16 | 0.3° | 0.3° |
| C17 | C02 | C03 | N04 | 48.2° | 85.1° |
| C02 | C17 | C28 | C18 | 179.4° | 179.7° |
| C02 | C17 | C28 | C25 | 179.8° | 179.7° |
| C02 | C17 | C18 | C19 | 179.5° | 179.7° |
| C02 | C17 | C28 | H28 | 0.2° | 0.2° |
| C02 | C17 | C18 | H18 | 0.5° | 0.3° |
| C03 | N04 | C05 | C15 | 0.0° | 0.0° |
| C03 | N04 | C05 | C06 | 180.0° | 180.0° |
| N04 | C03 | N16 | H16 | 180.0° | 180.0° |
| C17 | C28 | C25 | H28 | 180.0° | 179.9° |
| C17 | C28 | C25 | O26 | 180.0° | 180.0° |
| C17 | C28 | C25 | C22 | 0.5° | 0.1° |
| C28 | C17 | C18 | C19 | 0.1° | 0.0° |
| C28 | C17 | C18 | H18 | 179.9° | 180.0° |
| C25 | C28 | C17 | C18 | 0.4° | 0.0° |
| C28 | C25 | O26 | C22 | 179.5° | 179.9° |
| C28 | C25 | C22 | C19 | 0.2° | 0.1° |
| C28 | C25 | C22 | O23 | 179.7° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C22 | 0.2° | 0.0° |
| C17 | C18 | C19 | O20 | 179.8° | 180.0° |
| C18 | C17 | C28 | H28 | 179.6° | 179.9° |
| C15 | C05 | N04 | C06 | 180.0° | 179.9° |
| C15 | C05 | C06 | C07 | 18.5° | 174.9° |
| C15 | C05 | C06 | C14 | 161.9° | 5.2° |
| C05 | C15 | N16 | H16 | 179.9° | 180.0° |
| O26 | C25 | C22 | C19 | 179.7° | 180.0° |
| O26 | C25 | C22 | O23 | 0.2° | 0.1° |
| O26 | C25 | C28 | H28 | 0.0° | 0.1° |
| C25 | O26 | C27 | H25 | 180.0° | 55.1° |
| C25 | O26 | C27 | H26 | 60.0° | 65.0° |
| C25 | O26 | C27 | H27 | 60.0° | 175.0° |
| C25 | C22 | C19 | C18 | 0.1° | 0.0° |
| C25 | C22 | C19 | O23 | 179.9° | 180.0° |
| C25 | C22 | C19 | O20 | 179.8° | 179.9° |
| C25 | C22 | O23 | C24 | 105.6° | 90.0° |
| C22 | C25 | C28 | H28 | 179.5° | 180.0° |
| C18 | C19 | C22 | O20 | 179.6° | 180.0° |
| C18 | C19 | C22 | O23 | 180.0° | 180.0° |
| C18 | C19 | O20 | C21 | 29.8° | 0.0° |
| N04 | C05 | C06 | C07 | 161.5° | 5.1° |
| N04 | C05 | C06 | C14 | 18.1° | 174.9° |
| N04 | C05 | C15 | H15 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C05 | C06 | C07 | C14 | 179.6° | 179.9° |
| C05 | C06 | C07 | C11 | 179.9° | 179.8° |
| C05 | C06 | C14 | C13 | 179.9° | 180.0° |
| C06 | C05 | C15 | H15 | 0.1° | 0.0° |
| C05 | C06 | C14 | H14 | 0.1° | 0.0° |
| C19 | C22 | O23 | C24 | 74.3° | 90.0° |
| C22 | C19 | O20 | C21 | 150.6° | 180.0° |
| C22 | C19 | C18 | H18 | 179.8° | 180.0° |
| O23 | C22 | C19 | O20 | 0.3° | 0.0° |
| C22 | O23 | C24 | H22 | 180.0° | 59.9° |
| C22 | O23 | C24 | H23 | 60.0° | 60.0° |
| C22 | O23 | C24 | H24 | 60.0° | 180.0° |
| C19 | O20 | C21 | H19 | 180.0° | 180.0° |
| C19 | O20 | C21 | H20 | 60.0° | 60.0° |
| C19 | O20 | C21 | H21 | 60.0° | 60.0° |
| O20 | C19 | C18 | H18 | 0.2° | 0.0° |
| N09 | C08 | C07 | H8 | 180.0° | 180.0° |
| N09 | C08 | C07 | C06 | 179.8° | 180.0° |
| N09 | C08 | C07 | C11 | 0.1° | 0.2° |
| C08 | N09 | N10 | C11 | 0.0° | 0.1° |
| C08 | N09 | N10 | H10 | 179.9° | 179.9° |
| C07 | C08 | N09 | N10 | 0.1° | 0.2° |
| C08 | C07 | C06 | C11 | 179.9° | 179.7° |
| C08 | C07 | C06 | C14 | 179.9° | 180.0° |
| C08 | C07 | C11 | N10 | 0.0° | 0.2° |
| C08 | C07 | C11 | C12 | 180.0° | 179.7° |
| O23 | C24 | H22 | H23 | 120.0° | 119.9° |
| O23 | C24 | H22 | H24 | 120.0° | 120.1° |
| O23 | C24 | H23 | H24 | 120.0° | 120.0° |
| O20 | C21 | H19 | H20 | 120.0° | 120.0° |
| O20 | C21 | H19 | H21 | 120.0° | 120.0° |
| O20 | C21 | H20 | H21 | 120.0° | 120.0° |
| N09 | N10 | C11 | C07 | 0.0° | 0.0° |
| N09 | N10 | C11 | H10 | 180.0° | 179.8° |
| N09 | N10 | C11 | C12 | 180.0° | 179.4° |
| N10 | N09 | C08 | H8 | 179.9° | 179.8° |
| C07 | C06 | C14 | C13 | 0.3° | 0.0° |
| C06 | C07 | C11 | N10 | 179.9° | 180.0° |
| C06 | C07 | C11 | C12 | 0.1° | 0.5° |
| C06 | C07 | C08 | H8 | 0.2° | 0.0° |
| C07 | C06 | C14 | H14 | 179.7° | 180.0° |
| C14 | C06 | C07 | C11 | 0.3° | 0.3° |
| C06 | C14 | C13 | H14 | 180.0° | 180.0° |
| C06 | C14 | C13 | C12 | 0.2° | 0.0° |
| C06 | C14 | C13 | H13 | 179.8° | 179.8° |
| C07 | C11 | N10 | C12 | 180.0° | 179.4° |
| C07 | C11 | C12 | C13 | 0.0° | 0.5° |
| C11 | C07 | C08 | H8 | 179.9° | 179.8° |
| C07 | C11 | C12 | H12 | 179.9° | 179.6° |
| C07 | C11 | N10 | H10 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H13 | 180.0° | 179.7° |
| C14 | C13 | C12 | H12 | 179.9° | 179.8° |
| N10 | C11 | C12 | C13 | 180.0° | 179.9° |
| N10 | C11 | C12 | H12 | 0.0° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | N10 | H10 | 0.0° | 0.4° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.2° |
| H15 | C15 | N16 | H16 | 0.1° | 0.2° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
| H22 | C24 | H23 | H24 | 120.0° | 120.0° |
| H25 | C27 | H26 | H27 | 120.0° | 120.0° |
