A1BNA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C1 | sing | 1.43Å | 1.43Å | |
| O2 | C2 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| O4 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | C | sing | 1.53Å | 1.54Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C | C16 | sing | 1.52Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C20 | O14 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | sing | 1.47Å | 1.51Å | |
| C17 | C19 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.40Å | Aromatic |
| C19 | C41 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C43 | doub | 1.41Å | 1.40Å | Aromatic |
| C41 | O15 | sing | 1.35Å | 1.37Å | |
| C41 | C42 | doub | 1.41Å | 1.40Å | Aromatic |
| C43 | C42 | sing | 1.42Å | 1.40Å | Aromatic |
| C43 | C44 | sing | 1.40Å | 1.40Å | Aromatic |
| C42 | C60 | sing | 1.41Å | 1.40Å | Aromatic |
| C44 | C45 | doub | 1.38Å | 1.40Å | Aromatic |
| C60 | O23 | sing | 1.36Å | 1.36Å | |
| C60 | C58 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C58 | sing | 1.40Å | 1.39Å | Aromatic |
| C45 | O16 | sing | 1.36Å | 1.38Å | |
| C58 | C59 | sing | 1.51Å | 1.51Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| O15 | H58 | sing | 0.97Å | 0.95Å | |
| C44 | H59 | sing | 1.08Å | 1.08Å | |
| C59 | H60 | sing | 1.09Å | 1.10Å | |
| C59 | H61 | sing | 1.09Å | 1.10Å | |
| C59 | H62 | sing | 1.09Å | 1.10Å | |
| O23 | H63 | sing | 0.97Å | 0.95Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å | |
| C2 | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O3 | C1 | 113.6° | 114.0° |
| O3 | C15 | H14 | 109.5° | 109.5° |
| O3 | C15 | H15 | 109.5° | 109.5° |
| O3 | C15 | H16 | 109.5° | 109.5° |
| O3 | C1 | C2 | 106.1° | 109.5° |
| O3 | C1 | C | 112.3° | 109.5° |
| O3 | C1 | H6 | 108.6° | 109.5° |
| O2 | C2 | C1 | 119.1° | 120.0° |
| O2 | C2 | OXT | 125.7° | 120.0° |
| C2 | C1 | C | 114.8° | 109.5° |
| C2 | C1 | H6 | 107.7° | 109.5° |
| C1 | C2 | OXT | 115.2° | 120.1° |
| C1 | C | C21 | 112.1° | 109.4° |
| C1 | C | C16 | 114.0° | 109.5° |
| C | C1 | H6 | 107.2° | 109.4° |
| C1 | C | H11 | 106.1° | 109.5° |
| O4 | C21 | C | 108.4° | 109.8° |
| O4 | C21 | C20 | 111.3° | 109.8° |
| O4 | C21 | H25 | 110.0° | 109.9° |
| C21 | O4 | H2 | 109.5° | 114.0° |
| C | C21 | C20 | 109.4° | 107.4° |
| C21 | C | C16 | 111.4° | 109.4° |
| C21 | C | H11 | 106.3° | 109.5° |
| C | C21 | H25 | 108.7° | 109.9° |
| C21 | C20 | O14 | 119.3° | 121.1° |
| C21 | C20 | C19 | 121.0° | 117.8° |
| C20 | C21 | H25 | 109.0° | 110.0° |
| C | C16 | C17 | 112.8° | 111.2° |
| C16 | C | H11 | 106.3° | 109.5° |
| C | C16 | H12 | 108.6° | 109.1° |
| C | C16 | H13 | 108.6° | 109.1° |
| C16 | C17 | C19 | 121.7° | 121.3° |
| C16 | C17 | C18 | 118.3° | 118.6° |
| C17 | C16 | H12 | 108.6° | 109.1° |
| C17 | C16 | H13 | 108.6° | 109.1° |
| O14 | C20 | C19 | 119.7° | 121.1° |
| C20 | C19 | C17 | 118.6° | 120.0° |
| C20 | C19 | C41 | 122.3° | 119.2° |
| C19 | C17 | C18 | 120.0° | 120.1° |
| C17 | C19 | C41 | 119.1° | 120.7° |
| C17 | C18 | C43 | 120.8° | 120.7° |
| C17 | C18 | H10 | 119.6° | 119.6° |
| C19 | C41 | O15 | 120.9° | 120.4° |
| C19 | C41 | C42 | 120.9° | 119.4° |
| C18 | C43 | C42 | 119.8° | 119.8° |
| C18 | C43 | C44 | 120.1° | 120.8° |
| C43 | C18 | H10 | 119.6° | 119.7° |
| O15 | C41 | C42 | 118.2° | 120.3° |
| C41 | O15 | H58 | 109.5° | 114.0° |
| C41 | C42 | C43 | 119.4° | 119.3° |
| C41 | C42 | C60 | 121.6° | 121.0° |
| C42 | C43 | C44 | 120.2° | 119.4° |
| C43 | C42 | C60 | 119.0° | 119.7° |
| C43 | C44 | C45 | 120.5° | 119.9° |
| C43 | C44 | H59 | 119.7° | 120.0° |
| C42 | C60 | O23 | 120.3° | 120.2° |
| C42 | C60 | C58 | 120.8° | 119.7° |
| C44 | C45 | C58 | 119.3° | 120.8° |
| C44 | C45 | O16 | 121.6° | 119.6° |
| C45 | C44 | H59 | 119.7° | 120.0° |
| O23 | C60 | C58 | 118.9° | 120.1° |
| C60 | O23 | H63 | 109.5° | 114.0° |
| C60 | C58 | C45 | 120.2° | 120.6° |
| C60 | C58 | C59 | 120.6° | 119.7° |
| C58 | C45 | O16 | 119.1° | 119.6° |
| C45 | C58 | C59 | 119.2° | 119.7° |
| C45 | O16 | H1 | 109.5° | 114.0° |
| C58 | C59 | H60 | 109.5° | 109.5° |
| C58 | C59 | H61 | 109.5° | 109.4° |
| C58 | C59 | H62 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.1° |
| H14 | C15 | H15 | 109.4° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H60 | C59 | H61 | 109.4° | 109.4° |
| H60 | C59 | H62 | 109.4° | 109.5° |
| H61 | C59 | H62 | 109.5° | 109.5° |
| C2 | OXT | HXT | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O3 | C1 | C2 | 80.9° | 90.0° |
| C15 | O3 | C1 | C | 152.9° | 150.0° |
| C15 | O3 | C1 | H6 | 34.6° | 30.0° |
| O3 | C15 | H14 | H15 | 120.0° | 120.0° |
| O3 | C15 | H14 | H16 | 120.0° | 120.0° |
| O3 | C15 | H15 | H16 | 120.0° | 120.0° |
| O3 | C1 | C2 | O2 | 32.8° | 5.0° |
| O3 | C1 | C2 | C | 124.7° | 120.0° |
| O3 | C1 | C2 | H6 | 116.1° | 120.0° |
| O3 | C1 | C | H6 | 119.2° | 120.0° |
| O3 | C1 | C | C21 | 23.1° | 179.9° |
| O3 | C1 | C | C16 | 104.5° | 60.0° |
| O3 | C1 | C | H11 | 138.8° | 60.1° |
| C1 | O3 | C15 | H14 | 180.0° | 180.0° |
| C1 | O3 | C15 | H15 | 60.0° | 60.0° |
| C1 | O3 | C15 | H16 | 60.0° | 60.0° |
| O3 | C1 | C2 | OXT | 146.2° | 175.0° |
| O2 | C2 | C1 | OXT | 178.9° | 180.0° |
| O2 | C2 | C1 | C | 91.9° | 115.0° |
| O2 | C2 | C1 | H6 | 148.9° | 125.0° |
| O2 | C2 | OXT | HXT | 0.0° | 0.0° |
| C2 | C1 | C | H6 | 119.5° | 120.0° |
| C2 | C1 | C | C21 | 144.4° | 60.1° |
| C2 | C1 | C | C16 | 16.7° | 180.0° |
| C2 | C1 | C | H11 | 100.0° | 59.9° |
| C1 | C2 | OXT | HXT | 178.8° | 180.0° |
| C1 | C | C21 | O4 | 54.4° | 175.2° |
| C1 | C | C21 | C16 | 129.1° | 120.0° |
| C1 | C | C21 | H11 | 115.5° | 120.0° |
| C1 | C | C21 | C20 | 176.0° | 55.8° |
| C1 | C | C16 | H11 | 116.6° | 120.0° |
| C1 | C | C16 | C17 | 179.4° | 65.2° |
| C1 | C | C16 | H12 | 60.1° | 174.3° |
| C1 | C | C16 | H13 | 58.9° | 55.2° |
| C1 | C | C21 | H25 | 65.1° | 63.8° |
| C | C1 | C2 | OXT | 89.2° | 65.0° |
| O4 | C21 | C | C20 | 121.6° | 119.4° |
| O4 | C21 | C | H25 | 119.5° | 121.0° |
| O4 | C21 | C20 | H25 | 121.5° | 121.0° |
| O4 | C21 | C | C16 | 176.6° | 55.2° |
| O4 | C21 | C20 | O14 | 25.3° | 103.5° |
| O4 | C21 | C20 | C19 | 152.2° | 76.6° |
| O4 | C21 | C | H11 | 61.2° | 64.8° |
| C | C21 | C20 | H25 | 118.7° | 119.6° |
| C21 | C | C16 | H11 | 115.4° | 120.0° |
| C21 | C | C16 | C17 | 52.6° | 54.7° |
| C | C21 | C20 | O14 | 145.1° | 137.1° |
| C | C21 | C20 | C19 | 32.4° | 42.8° |
| C21 | C | C1 | H6 | 96.1° | 59.9° |
| C21 | C | C16 | H12 | 67.9° | 65.8° |
| C21 | C | C16 | H13 | 173.1° | 175.1° |
| C | C21 | O4 | H2 | 131.5° | 180.0° |
| C20 | C21 | C | C16 | 54.9° | 64.2° |
| C21 | C20 | O14 | C19 | 177.5° | 179.9° |
| C21 | C20 | C19 | C17 | 5.7° | 11.8° |
| C21 | C20 | C19 | C41 | 175.8° | 168.3° |
| C20 | C21 | C | H11 | 60.4° | 175.8° |
| C20 | C21 | O4 | H2 | 11.1° | 62.0° |
| C | C16 | C17 | H12 | 120.5° | 120.5° |
| C | C16 | C17 | H13 | 120.5° | 120.4° |
| C | C16 | C17 | C19 | 25.3° | 22.8° |
| C | C16 | C17 | C18 | 155.4° | 157.4° |
| C16 | C | C1 | H6 | 136.3° | 60.0° |
| C | C16 | H12 | H13 | 118.5° | 119.1° |
| C16 | C | C21 | H25 | 64.0° | 176.2° |
| C16 | C17 | C19 | C20 | 1.5° | 0.9° |
| C16 | C17 | C19 | C18 | 179.2° | 179.7° |
| C16 | C17 | C19 | C41 | 179.9° | 179.3° |
| C16 | C17 | C18 | C43 | 179.7° | 179.4° |
| C16 | C17 | C18 | H10 | 0.3° | 0.6° |
| C17 | C16 | C | H11 | 62.8° | 174.7° |
| C17 | C16 | H12 | H13 | 118.5° | 119.1° |
| O14 | C20 | C19 | C17 | 171.8° | 168.1° |
| O14 | C20 | C19 | C41 | 6.8° | 11.7° |
| O14 | C20 | C21 | H25 | 96.2° | 17.5° |
| C20 | C19 | C17 | C41 | 178.6° | 179.8° |
| C20 | C19 | C17 | C18 | 179.3° | 179.4° |
| C20 | C19 | C41 | O15 | 1.4° | 0.4° |
| C20 | C19 | C41 | C42 | 179.2° | 179.6° |
| C19 | C20 | C21 | H25 | 86.4° | 162.4° |
| C19 | C17 | C18 | C43 | 0.4° | 0.3° |
| C17 | C19 | C41 | O15 | 179.9° | 179.8° |
| C17 | C19 | C41 | C42 | 0.6° | 0.2° |
| C19 | C17 | C18 | H10 | 179.6° | 179.7° |
| C19 | C17 | C16 | H12 | 95.2° | 97.6° |
| C19 | C17 | C16 | H13 | 145.8° | 143.3° |
| C18 | C17 | C19 | C41 | 0.7° | 0.4° |
| C17 | C18 | C43 | H10 | 180.0° | 180.0° |
| C17 | C18 | C43 | C42 | 0.1° | 0.0° |
| C17 | C18 | C43 | C44 | 179.8° | 179.9° |
| C18 | C17 | C16 | H12 | 84.1° | 82.1° |
| C18 | C17 | C16 | H13 | 34.9° | 37.0° |
| C19 | C41 | O15 | C42 | 179.5° | 180.0° |
| C19 | C41 | C42 | C43 | 0.3° | 0.0° |
| C19 | C41 | C42 | C60 | 179.5° | 180.0° |
| C19 | C41 | O15 | H58 | 3.9° | 90.0° |
| C18 | C43 | C42 | C41 | 0.1° | 0.1° |
| C18 | C43 | C42 | C44 | 179.9° | 179.9° |
| C18 | C43 | C42 | C60 | 179.8° | 179.9° |
| C18 | C43 | C44 | C45 | 179.7° | 179.9° |
| C18 | C43 | C44 | H59 | 0.3° | 0.1° |
| O15 | C41 | C42 | C43 | 179.8° | 179.9° |
| O15 | C41 | C42 | C60 | 0.1° | 0.0° |
| C41 | C42 | C43 | C60 | 179.9° | 179.9° |
| C41 | C42 | C43 | C44 | 179.9° | 179.9° |
| C41 | C42 | C60 | O23 | 0.2° | 0.0° |
| C41 | C42 | C60 | C58 | 179.8° | 179.9° |
| C42 | C41 | O15 | H58 | 176.6° | 90.0° |
| C42 | C43 | C44 | C45 | 0.2° | 0.0° |
| C43 | C42 | C60 | O23 | 179.9° | 180.0° |
| C43 | C42 | C60 | C58 | 0.3° | 0.0° |
| C42 | C43 | C18 | H10 | 179.9° | 179.9° |
| C42 | C43 | C44 | H59 | 179.8° | 180.0° |
| C44 | C43 | C42 | C60 | 0.3° | 0.0° |
| C43 | C44 | C45 | H59 | 180.0° | 180.0° |
| C43 | C44 | C45 | C58 | 0.6° | 0.1° |
| C43 | C44 | C45 | O16 | 179.8° | 180.0° |
| C44 | C43 | C18 | H10 | 0.2° | 0.1° |
| C42 | C60 | O23 | C58 | 179.6° | 179.9° |
| C42 | C60 | C58 | C45 | 0.1° | 0.1° |
| C42 | C60 | C58 | C59 | 179.8° | 180.0° |
| C42 | C60 | O23 | H63 | 180.0° | 89.9° |
| C44 | C45 | C58 | C60 | 0.6° | 0.1° |
| C44 | C45 | C58 | O16 | 179.2° | 179.9° |
| C44 | C45 | C58 | C59 | 179.8° | 180.0° |
| C44 | C45 | O16 | H1 | 180.0° | 90.0° |
| O23 | C60 | C58 | C45 | 179.5° | 180.0° |
| O23 | C60 | C58 | C59 | 0.2° | 0.1° |
| C60 | C58 | C45 | C59 | 179.7° | 179.9° |
| C60 | C58 | C45 | O16 | 179.7° | 180.0° |
| C60 | C58 | C59 | H60 | 90.2° | 89.9° |
| C60 | C58 | C59 | H61 | 149.9° | 30.0° |
| C60 | C58 | C59 | H62 | 29.8° | 150.0° |
| C58 | C60 | O23 | H63 | 0.4° | 90.0° |
| C58 | C45 | C44 | H59 | 179.4° | 180.0° |
| C45 | C58 | C59 | H60 | 90.2° | 90.0° |
| C45 | C58 | C59 | H61 | 29.8° | 150.0° |
| C45 | C58 | C59 | H62 | 149.9° | 30.1° |
| C58 | C45 | O16 | H1 | 0.8° | 90.1° |
| O16 | C45 | C58 | C59 | 0.6° | 0.1° |
| O16 | C45 | C44 | H59 | 0.2° | 0.0° |
| C58 | C59 | H60 | H61 | 120.0° | 119.9° |
| C58 | C59 | H60 | H62 | 120.0° | 120.1° |
| C58 | C59 | H61 | H62 | 120.0° | 120.0° |
| H6 | C1 | C | H11 | 19.6° | 180.0° |
| H6 | C1 | C2 | OXT | 30.1° | 55.0° |
| H11 | C | C16 | H12 | 176.7° | 54.2° |
| H11 | C | C16 | H13 | 57.7° | 64.9° |
| H11 | C | C21 | H25 | 179.3° | 56.2° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H25 | C21 | O4 | H2 | 109.8° | 59.0° |
| H60 | C59 | H61 | H62 | 120.0° | 120.0° |
