A1BUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C06 | sing | 1.53Å | 1.53Å | |
| O03 | C02 | doub | 1.21Å | 1.23Å | |
| C29 | O28 | sing | 1.43Å | 1.41Å | |
| O05 | C04 | sing | 1.43Å | 1.39Å | |
| C06 | C04 | sing | 1.53Å | 1.58Å | |
| C06 | C10 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C02 | C04 | sing | 1.51Å | 1.54Å | |
| C02 | N01 | sing | 1.35Å | 1.39Å | |
| O28 | C23 | sing | 1.36Å | 1.37Å | |
| C11 | N01 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| O08 | C07 | sing | 1.43Å | 1.40Å | |
| O21 | C19 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C23 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | N14 | sing | 1.35Å | 1.38Å | |
| C13 | O15 | doub | 1.21Å | 1.22Å | |
| N14 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.47Å | 1.48Å | |
| C19 | O18 | sing | 1.35Å | 1.36Å | |
| C20 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | N27 | sing | 1.39Å | 1.39Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | O18 | sing | 1.45Å | 1.43Å | |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| N01 | H24 | sing | 0.97Å | 1.00Å | |
| N14 | H25 | sing | 0.97Å | 1.00Å | |
| N27 | H26 | sing | 0.97Å | 1.00Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| O05 | H28 | sing | 0.97Å | 0.95Å | |
| O08 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C06 | C04 | 110.1° | 109.5° |
| C09 | C06 | C10 | 108.4° | 109.4° |
| C09 | C06 | C07 | 108.9° | 109.5° |
| C06 | C09 | H4 | 109.5° | 109.5° |
| C06 | C09 | H5 | 109.5° | 109.4° |
| C06 | C09 | H6 | 109.5° | 109.4° |
| O03 | C02 | C04 | 121.8° | 120.0° |
| O03 | C02 | N01 | 119.2° | 120.0° |
| C29 | O28 | C23 | 115.2° | 117.0° |
| O28 | C29 | H21 | 109.5° | 109.5° |
| O28 | C29 | H22 | 109.5° | 109.5° |
| O28 | C29 | H23 | 109.5° | 109.4° |
| O05 | C04 | C06 | 109.8° | 109.5° |
| O05 | C04 | C02 | 103.6° | 109.4° |
| O05 | C04 | H1 | 111.3° | 109.5° |
| C04 | O05 | H28 | 109.5° | 114.0° |
| C04 | C06 | C10 | 111.8° | 109.5° |
| C04 | C06 | C07 | 107.4° | 109.5° |
| C06 | C04 | C02 | 114.4° | 109.5° |
| C06 | C04 | H1 | 108.7° | 109.5° |
| C10 | C06 | C07 | 110.2° | 109.5° |
| C06 | C10 | H7 | 109.5° | 109.4° |
| C06 | C10 | H8 | 109.5° | 109.4° |
| C06 | C10 | H9 | 109.5° | 109.5° |
| C06 | C07 | O08 | 107.3° | 109.5° |
| C06 | C07 | H2 | 110.0° | 109.5° |
| C06 | C07 | H3 | 110.0° | 109.5° |
| C04 | C02 | N01 | 118.9° | 120.0° |
| C02 | C04 | H1 | 109.1° | 109.4° |
| C02 | N01 | C11 | 119.6° | 120.0° |
| C02 | N01 | H24 | 120.2° | 120.0° |
| O28 | C23 | C22 | 118.9° | 120.1° |
| O28 | C23 | C24 | 119.6° | 120.0° |
| N01 | C11 | C12 | 114.0° | 109.5° |
| N01 | C11 | H10 | 108.3° | 109.5° |
| N01 | C11 | H11 | 108.3° | 109.5° |
| C11 | N01 | H24 | 120.2° | 120.0° |
| C11 | C12 | C13 | 111.5° | 109.4° |
| C12 | C11 | H10 | 108.3° | 109.5° |
| C12 | C11 | H11 | 108.3° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.4° |
| C11 | C12 | H13 | 109.0° | 109.5° |
| O08 | C07 | H2 | 110.0° | 109.5° |
| O08 | C07 | H3 | 110.0° | 109.5° |
| C07 | O08 | H29 | 109.5° | 114.0° |
| O21 | C19 | C20 | 121.3° | 120.0° |
| O21 | C19 | O18 | 119.2° | 120.1° |
| C23 | C22 | C20 | 119.7° | 119.9° |
| C22 | C23 | C24 | 121.5° | 120.0° |
| C23 | C22 | H18 | 120.1° | 120.0° |
| C22 | C20 | C19 | 117.8° | 120.1° |
| C22 | C20 | C26 | 119.1° | 119.9° |
| C20 | C22 | H18 | 120.2° | 120.1° |
| C12 | C13 | N14 | 118.4° | 120.0° |
| C12 | C13 | O15 | 121.8° | 120.0° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H13 | 109.0° | 109.5° |
| C23 | C24 | N27 | 120.3° | 119.9° |
| C23 | C24 | C25 | 118.0° | 120.1° |
| N14 | C13 | O15 | 119.7° | 120.0° |
| C13 | N14 | C16 | 120.6° | 120.0° |
| C13 | N14 | H25 | 119.7° | 120.0° |
| N14 | C16 | C17 | 111.2° | 109.4° |
| N14 | C16 | H14 | 109.0° | 109.5° |
| N14 | C16 | H15 | 109.0° | 109.5° |
| C16 | N14 | H25 | 119.7° | 120.0° |
| C16 | C17 | O18 | 109.3° | 109.5° |
| C17 | C16 | H14 | 109.0° | 109.5° |
| C17 | C16 | H15 | 109.0° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C20 | C19 | O18 | 119.4° | 120.0° |
| C19 | C20 | C26 | 123.0° | 120.0° |
| C19 | O18 | C17 | 116.1° | 116.9° |
| C20 | C26 | C25 | 121.2° | 120.0° |
| C20 | C26 | H20 | 119.4° | 120.0° |
| N27 | C24 | C25 | 121.7° | 120.0° |
| C24 | N27 | H26 | 109.5° | 120.0° |
| C24 | N27 | H27 | 109.5° | 120.0° |
| C24 | C25 | C26 | 120.5° | 120.2° |
| C24 | C25 | H19 | 119.7° | 120.0° |
| O18 | C17 | H16 | 109.5° | 109.5° |
| O18 | C17 | H17 | 109.5° | 109.5° |
| C26 | C25 | H19 | 119.8° | 119.9° |
| C25 | C26 | H20 | 119.4° | 120.0° |
| H2 | C07 | H3 | 109.5° | 109.5° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H4 | C09 | H6 | 109.5° | 109.5° |
| H5 | C09 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
| H21 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H23 | 109.5° | 109.4° |
| H22 | C29 | H23 | 109.4° | 109.4° |
| H26 | N27 | H27 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C06 | C04 | O05 | 28.1° | 54.1° |
| C09 | C06 | C04 | C10 | 120.6° | 119.9° |
| C09 | C06 | C04 | C07 | 118.4° | 120.0° |
| C09 | C06 | C10 | C07 | 119.1° | 120.0° |
| C09 | C06 | C04 | C02 | 87.8° | 174.1° |
| C09 | C06 | C07 | O08 | 79.5° | 60.0° |
| C09 | C06 | C04 | H1 | 150.0° | 66.0° |
| C09 | C06 | C07 | H2 | 160.8° | 180.0° |
| C09 | C06 | C07 | H3 | 40.1° | 60.0° |
| C06 | C09 | H4 | H5 | 120.0° | 120.0° |
| C06 | C09 | H4 | H6 | 120.0° | 120.0° |
| C06 | C09 | H5 | H6 | 120.0° | 120.0° |
| C09 | C06 | C10 | H7 | 180.0° | 173.6° |
| C09 | C06 | C10 | H8 | 60.0° | 53.6° |
| C09 | C06 | C10 | H9 | 60.0° | 66.4° |
| O03 | C02 | C04 | O05 | 32.8° | 8.2° |
| O03 | C02 | C04 | C06 | 86.7° | 111.8° |
| O03 | C02 | C04 | N01 | 179.8° | 179.8° |
| O03 | C02 | N01 | C11 | 0.3° | 4.6° |
| O03 | C02 | C04 | H1 | 151.4° | 128.2° |
| O03 | C02 | N01 | H24 | 179.7° | 175.3° |
| C29 | O28 | C23 | C22 | 85.3° | 0.0° |
| C29 | O28 | C23 | C24 | 94.0° | 180.0° |
| O28 | C29 | H21 | H22 | 120.0° | 120.1° |
| O28 | C29 | H21 | H23 | 120.0° | 119.9° |
| O28 | C29 | H22 | H23 | 120.0° | 120.0° |
| O05 | C04 | C06 | C02 | 115.9° | 120.0° |
| O05 | C04 | C06 | H1 | 121.9° | 120.1° |
| O05 | C04 | C06 | C10 | 148.7° | 174.1° |
| O05 | C04 | C06 | C07 | 90.3° | 65.9° |
| O05 | C04 | C02 | H1 | 118.6° | 120.0° |
| O05 | C04 | C02 | N01 | 147.1° | 171.6° |
| C04 | C06 | C10 | C07 | 119.3° | 120.0° |
| C06 | C04 | C02 | H1 | 122.0° | 120.0° |
| C06 | C04 | C02 | N01 | 93.5° | 68.4° |
| C04 | C06 | C07 | O08 | 39.7° | 180.0° |
| C04 | C06 | C07 | H2 | 80.0° | 60.0° |
| C04 | C06 | C07 | H3 | 159.3° | 60.0° |
| C04 | C06 | C09 | H4 | 180.0° | 54.3° |
| C04 | C06 | C09 | H5 | 60.0° | 174.3° |
| C04 | C06 | C09 | H6 | 60.0° | 65.7° |
| C04 | C06 | C10 | H7 | 58.4° | 66.5° |
| C04 | C06 | C10 | H8 | 61.6° | 173.6° |
| C04 | C06 | C10 | H9 | 178.4° | 53.5° |
| C06 | C04 | O05 | H28 | 109.0° | 59.9° |
| C10 | C06 | C04 | C02 | 32.8° | 66.0° |
| C10 | C06 | C07 | O08 | 161.7° | 60.0° |
| C10 | C06 | C04 | H1 | 89.4° | 54.0° |
| C10 | C06 | C07 | H2 | 42.0° | 60.0° |
| C10 | C06 | C07 | H3 | 78.7° | 180.0° |
| C10 | C06 | C09 | H4 | 57.4° | 65.6° |
| C10 | C06 | C09 | H5 | 62.6° | 54.4° |
| C10 | C06 | C09 | H6 | 177.4° | 174.3° |
| C06 | C10 | H7 | H8 | 120.0° | 119.9° |
| C06 | C10 | H7 | H9 | 120.0° | 120.0° |
| C06 | C10 | H8 | H9 | 120.0° | 120.0° |
| C07 | C06 | C04 | C02 | 153.8° | 54.0° |
| C06 | C07 | O08 | H2 | 119.7° | 120.0° |
| C06 | C07 | O08 | H3 | 119.6° | 120.0° |
| C07 | C06 | C04 | H1 | 31.6° | 174.0° |
| C06 | C07 | H2 | H3 | 121.0° | 120.0° |
| C07 | C06 | C09 | H4 | 62.6° | 174.4° |
| C07 | C06 | C09 | H5 | 177.4° | 65.6° |
| C07 | C06 | C09 | H6 | 57.4° | 54.3° |
| C07 | C06 | C10 | H7 | 60.9° | 53.5° |
| C07 | C06 | C10 | H8 | 179.1° | 66.4° |
| C07 | C06 | C10 | H9 | 59.1° | 173.6° |
| C06 | C07 | O08 | H29 | 180.0° | 180.0° |
| C04 | C02 | N01 | C11 | 179.9° | 175.6° |
| C04 | C02 | N01 | H24 | 0.1° | 4.5° |
| C02 | C04 | O05 | H28 | 13.6° | 60.1° |
| C02 | N01 | C11 | H24 | 180.0° | 179.9° |
| C02 | N01 | C11 | C12 | 96.9° | 180.0° |
| N01 | C02 | C04 | H1 | 28.5° | 51.6° |
| C02 | N01 | C11 | H10 | 23.8° | 60.0° |
| C02 | N01 | C11 | H11 | 142.5° | 60.0° |
| O28 | C23 | C22 | C24 | 179.2° | 180.0° |
| O28 | C23 | C22 | C20 | 179.4° | 180.0° |
| O28 | C23 | C24 | N27 | 0.6° | 0.0° |
| O28 | C23 | C24 | C25 | 179.7° | 180.0° |
| O28 | C23 | C22 | H18 | 0.6° | 0.1° |
| C23 | O28 | C29 | H21 | 180.0° | 59.9° |
| C23 | O28 | C29 | H22 | 60.0° | 180.0° |
| C23 | O28 | C29 | H23 | 60.0° | 60.0° |
| N01 | C11 | C12 | H10 | 120.7° | 120.0° |
| N01 | C11 | C12 | H11 | 120.7° | 120.0° |
| N01 | C11 | C12 | C13 | 161.4° | 180.0° |
| N01 | C11 | H10 | H11 | 117.9° | 120.0° |
| N01 | C11 | C12 | H12 | 41.1° | 60.0° |
| N01 | C11 | C12 | H13 | 78.3° | 60.0° |
| C11 | C12 | C13 | H12 | 120.3° | 120.0° |
| C11 | C12 | C13 | H13 | 120.3° | 120.0° |
| C11 | C12 | C13 | N14 | 164.4° | 180.0° |
| C11 | C12 | C13 | O15 | 15.6° | 0.0° |
| C12 | C11 | H10 | H11 | 117.9° | 120.0° |
| C11 | C12 | H12 | H13 | 119.1° | 120.0° |
| C12 | C11 | N01 | H24 | 83.1° | 0.0° |
| O08 | C07 | H2 | H3 | 121.0° | 120.0° |
| O21 | C19 | C20 | C22 | 8.9° | 0.3° |
| O21 | C19 | C20 | O18 | 178.6° | 179.9° |
| O21 | C19 | C20 | C26 | 172.2° | 179.9° |
| O21 | C19 | O18 | C17 | 7.3° | 0.1° |
| C23 | C22 | C20 | H18 | 180.0° | 179.9° |
| C23 | C22 | C20 | C19 | 179.4° | 180.0° |
| C23 | C22 | C20 | C26 | 0.4° | 0.2° |
| C22 | C23 | C24 | N27 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C20 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C20 | C19 | C26 | 178.9° | 179.8° |
| C22 | C20 | C19 | O18 | 169.7° | 179.8° |
| C22 | C20 | C26 | C25 | 0.7° | 0.4° |
| C22 | C20 | C26 | H20 | 179.3° | 179.7° |
| C12 | C13 | N14 | O15 | 180.0° | 180.0° |
| C12 | C13 | N14 | C16 | 179.9° | 180.0° |
| C13 | C12 | C11 | H10 | 77.9° | 60.0° |
| C13 | C12 | C11 | H11 | 40.8° | 60.0° |
| C13 | C12 | H12 | H13 | 119.1° | 120.0° |
| C12 | C13 | N14 | H25 | 0.1° | 0.0° |
| C23 | C24 | N27 | C25 | 179.7° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C24 | C23 | C22 | H18 | 179.8° | 179.9° |
| C23 | C24 | C25 | H19 | 179.8° | 180.0° |
| C23 | C24 | N27 | H26 | 180.0° | 0.0° |
| C23 | C24 | N27 | H27 | 60.0° | 180.0° |
| C13 | N14 | C16 | H25 | 180.0° | 179.9° |
| C13 | N14 | C16 | C17 | 134.3° | 180.0° |
| N14 | C13 | C12 | H12 | 75.3° | 60.1° |
| N14 | C13 | C12 | H13 | 44.1° | 60.0° |
| C13 | N14 | C16 | H14 | 105.4° | 60.0° |
| C13 | N14 | C16 | H15 | 14.1° | 60.1° |
| O15 | C13 | N14 | C16 | 0.2° | 0.1° |
| O15 | C13 | C12 | H12 | 104.8° | 120.0° |
| O15 | C13 | C12 | H13 | 135.9° | 120.0° |
| O15 | C13 | N14 | H25 | 179.8° | 180.0° |
| N14 | C16 | C17 | H14 | 120.2° | 120.0° |
| N14 | C16 | C17 | H15 | 120.2° | 120.0° |
| N14 | C16 | C17 | O18 | 171.8° | 65.0° |
| N14 | C16 | H14 | H15 | 119.2° | 120.0° |
| N14 | C16 | C17 | H16 | 51.8° | 175.0° |
| N14 | C16 | C17 | H17 | 68.3° | 55.1° |
| C16 | C17 | O18 | C19 | 76.5° | 180.0° |
| C16 | C17 | O18 | H16 | 120.0° | 120.0° |
| C16 | C17 | O18 | H17 | 120.0° | 120.0° |
| C17 | C16 | H14 | H15 | 119.2° | 120.0° |
| C16 | C17 | H16 | H17 | 120.1° | 120.0° |
| C17 | C16 | N14 | H25 | 45.7° | 0.0° |
| C20 | C19 | O18 | C17 | 174.1° | 180.0° |
| C19 | C20 | C26 | C25 | 179.6° | 179.8° |
| C19 | C20 | C22 | H18 | 0.6° | 0.1° |
| C19 | C20 | C26 | H20 | 0.4° | 0.1° |
| O18 | C19 | C20 | C26 | 9.2° | 0.0° |
| C19 | O18 | C17 | H16 | 163.5° | 60.0° |
| C19 | O18 | C17 | H17 | 43.5° | 59.9° |
| C20 | C26 | C25 | C24 | 0.4° | 0.4° |
| C20 | C26 | C25 | H20 | 180.0° | 179.8° |
| C26 | C20 | C22 | H18 | 179.6° | 179.9° |
| C20 | C26 | C25 | H19 | 179.6° | 179.8° |
| N27 | C24 | C25 | C26 | 179.9° | 179.8° |
| N27 | C24 | C25 | H19 | 0.1° | 0.0° |
| C24 | N27 | H26 | H27 | 120.0° | 180.0° |
| C24 | C25 | C26 | H19 | 180.0° | 179.8° |
| C24 | C25 | C26 | H20 | 179.6° | 179.7° |
| C25 | C24 | N27 | H26 | 0.3° | 180.0° |
| C25 | C24 | N27 | H27 | 119.7° | 0.0° |
| O18 | C17 | C16 | H14 | 68.0° | 175.0° |
| O18 | C17 | C16 | H15 | 51.5° | 55.0° |
| O18 | C17 | H16 | H17 | 120.0° | 120.0° |
| H1 | C04 | O05 | H28 | 130.7° | 180.0° |
| H2 | C07 | O08 | H29 | 60.3° | 60.0° |
| H3 | C07 | O08 | H29 | 60.4° | 60.0° |
| H4 | C09 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H10 | C11 | C12 | H12 | 161.8° | 60.0° |
| H10 | C11 | C12 | H13 | 42.4° | 180.0° |
| H10 | C11 | N01 | H24 | 156.2° | 120.1° |
| H11 | C11 | C12 | H12 | 79.6° | 180.0° |
| H11 | C11 | C12 | H13 | 161.1° | 60.0° |
| H11 | C11 | N01 | H24 | 37.5° | 119.9° |
| H14 | C16 | C17 | H16 | 172.0° | 55.0° |
| H14 | C16 | C17 | H17 | 51.9° | 64.9° |
| H14 | C16 | N14 | H25 | 74.6° | 120.0° |
| H15 | C16 | C17 | H16 | 68.4° | 65.0° |
| H15 | C16 | C17 | H17 | 171.5° | 175.0° |
| H15 | C16 | N14 | H25 | 165.9° | 120.0° |
| H19 | C25 | C26 | H20 | 0.4° | 0.1° |
| H21 | C29 | H22 | H23 | 120.0° | 120.0° |
