A1BWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C09 | doub | 1.21Å | 1.19Å | |
| C09 | N08 | sing | 1.34Å | 1.44Å | |
| C09 | N10 | sing | 1.34Å | 1.43Å | |
| N08 | C07 | sing | 1.35Å | 1.43Å | |
| N10 | C11 | sing | 1.35Å | 1.44Å | |
| C07 | O14 | doub | 1.21Å | 1.19Å | |
| C07 | C06 | sing | 1.52Å | 1.53Å | |
| C11 | C06 | sing | 1.52Å | 1.51Å | |
| C11 | O12 | doub | 1.21Å | 1.18Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C05 | C15 | sing | 1.51Å | 1.54Å | |
| C21 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| O20 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C09 | N08 | 122.8° | 117.6° |
| O13 | C09 | N10 | 124.5° | 117.6° |
| N08 | C09 | N10 | 112.6° | 124.8° |
| C09 | N08 | C07 | 130.9° | 121.9° |
| C09 | N08 | H8 | 114.5° | 119.0° |
| C09 | N10 | C11 | 126.9° | 121.9° |
| C09 | N10 | H9 | 116.6° | 119.0° |
| N08 | C07 | O14 | 120.1° | 121.2° |
| N08 | C07 | C06 | 111.0° | 117.6° |
| C07 | N08 | H8 | 114.6° | 119.1° |
| N10 | C11 | C06 | 115.5° | 117.6° |
| N10 | C11 | O12 | 122.4° | 121.2° |
| C11 | N10 | H9 | 116.5° | 119.1° |
| O14 | C07 | C06 | 127.9° | 121.2° |
| C07 | C06 | C11 | 121.8° | 116.2° |
| C07 | C06 | C05 | 124.5° | 108.1° |
| C07 | C06 | H6 | 99.4° | 108.0° |
| C06 | C11 | O12 | 121.9° | 121.3° |
| C11 | C06 | C05 | 105.7° | 108.1° |
| C11 | C06 | H6 | 99.5° | 108.1° |
| C06 | C05 | C15 | 111.5° | 109.5° |
| C06 | C05 | H4 | 109.0° | 109.5° |
| C06 | C05 | H5 | 109.0° | 109.4° |
| C05 | C06 | H6 | 99.3° | 108.0° |
| C05 | C15 | C21 | 122.7° | 120.0° |
| C05 | C15 | C16 | 117.5° | 119.9° |
| C15 | C05 | H4 | 109.0° | 109.5° |
| C15 | C05 | H5 | 109.0° | 109.5° |
| C15 | C21 | C19 | 119.7° | 120.0° |
| C21 | C15 | C16 | 119.7° | 120.1° |
| C15 | C21 | H7 | 120.1° | 120.0° |
| C21 | C19 | O20 | 120.0° | 120.1° |
| C21 | C19 | C18 | 120.3° | 119.9° |
| C19 | C21 | H7 | 120.2° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.1° |
| C15 | C16 | H3 | 119.5° | 120.0° |
| O20 | C19 | C18 | 119.7° | 120.0° |
| C19 | O20 | H10 | 109.5° | 114.0° |
| C19 | C18 | C17 | 119.9° | 119.9° |
| C19 | C18 | H2 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.1° |
| C16 | C17 | H1 | 120.3° | 120.0° |
| C17 | C16 | H3 | 119.5° | 119.9° |
| C18 | C17 | H1 | 120.3° | 119.9° |
| C17 | C18 | H2 | 120.1° | 120.1° |
| H4 | C05 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C09 | N08 | N10 | 178.6° | 179.6° |
| O13 | C09 | N08 | C07 | 175.2° | 180.0° |
| O13 | C09 | N10 | C11 | 179.6° | 179.7° |
| O13 | C09 | N08 | H8 | 4.8° | 0.4° |
| O13 | C09 | N10 | H9 | 0.4° | 0.4° |
| C09 | N08 | C07 | H8 | 180.0° | 179.6° |
| N08 | C09 | N10 | C11 | 1.8° | 0.7° |
| C09 | N08 | C07 | O14 | 179.4° | 180.0° |
| C09 | N08 | C07 | C06 | 11.3° | 0.0° |
| N08 | C09 | N10 | H9 | 178.2° | 180.0° |
| N10 | C09 | N08 | C07 | 6.2° | 0.4° |
| C09 | N10 | C11 | H9 | 180.0° | 179.3° |
| C09 | N10 | C11 | C06 | 4.1° | 0.6° |
| C09 | N10 | C11 | O12 | 179.5° | 179.7° |
| N10 | C09 | N08 | H8 | 173.8° | 180.0° |
| N08 | C07 | O14 | C06 | 167.2° | 180.0° |
| N08 | C07 | C06 | C11 | 12.7° | 0.0° |
| N08 | C07 | C06 | C05 | 157.0° | 121.7° |
| N08 | C07 | C06 | H6 | 94.8° | 121.7° |
| N10 | C11 | C06 | C07 | 10.0° | 0.3° |
| N10 | C11 | C06 | O12 | 175.4° | 179.7° |
| N10 | C11 | C06 | C05 | 160.0° | 121.4° |
| N10 | C11 | C06 | H6 | 97.5° | 121.9° |
| O14 | C07 | C06 | C11 | 179.1° | 180.0° |
| O14 | C07 | C06 | C05 | 34.8° | 58.2° |
| O14 | C07 | C06 | H6 | 73.4° | 58.4° |
| O14 | C07 | N08 | H8 | 0.6° | 0.3° |
| C07 | C06 | C11 | C05 | 150.0° | 121.7° |
| C07 | C06 | C11 | H6 | 107.4° | 121.6° |
| C07 | C06 | C11 | O12 | 174.6° | 180.0° |
| C07 | C06 | C05 | H6 | 108.3° | 116.6° |
| C07 | C06 | C05 | C15 | 80.4° | 58.4° |
| C07 | C06 | C05 | H4 | 159.4° | 61.6° |
| C07 | C06 | C05 | H5 | 40.0° | 178.4° |
| C06 | C07 | N08 | H8 | 168.7° | 179.7° |
| C11 | C06 | C05 | H6 | 102.7° | 116.8° |
| C11 | C06 | C05 | C15 | 130.7° | 175.0° |
| C11 | C06 | C05 | H4 | 10.4° | 65.0° |
| C11 | C06 | C05 | H5 | 109.0° | 55.0° |
| C06 | C11 | N10 | H9 | 175.9° | 179.9° |
| O12 | C11 | C06 | C05 | 24.6° | 58.3° |
| O12 | C11 | C06 | H6 | 78.0° | 58.4° |
| O12 | C11 | N10 | H9 | 0.5° | 0.3° |
| C06 | C05 | C15 | H4 | 120.3° | 120.0° |
| C06 | C05 | C15 | H5 | 120.3° | 119.9° |
| C06 | C05 | C15 | C21 | 38.8° | 90.0° |
| C06 | C05 | C15 | C16 | 138.8° | 90.0° |
| C06 | C05 | H4 | H5 | 119.1° | 119.9° |
| C05 | C15 | C21 | C16 | 177.6° | 180.0° |
| C05 | C15 | C21 | C19 | 178.9° | 179.7° |
| C05 | C15 | C16 | C17 | 178.7° | 180.0° |
| C05 | C15 | C16 | H3 | 1.4° | 0.0° |
| C15 | C05 | H4 | H5 | 119.1° | 120.1° |
| C15 | C05 | C06 | H6 | 27.9° | 58.2° |
| C05 | C15 | C21 | H7 | 1.1° | 0.0° |
| C15 | C21 | C19 | H7 | 180.0° | 179.7° |
| C15 | C21 | C19 | O20 | 179.1° | 179.8° |
| C15 | C21 | C19 | C18 | 1.1° | 0.3° |
| C21 | C15 | C16 | C17 | 1.0° | 0.0° |
| C21 | C15 | C16 | H3 | 179.1° | 180.0° |
| C21 | C15 | C05 | H4 | 159.1° | 30.0° |
| C21 | C15 | C05 | H5 | 81.5° | 150.1° |
| C19 | C21 | C15 | C16 | 1.3° | 0.3° |
| C21 | C19 | O20 | C18 | 179.7° | 179.9° |
| C21 | C19 | C18 | C17 | 0.6° | 0.1° |
| C21 | C19 | C18 | H2 | 179.4° | 180.0° |
| C21 | C19 | O20 | H10 | 180.0° | 90.0° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.2° |
| C15 | C16 | C17 | H1 | 179.6° | 180.0° |
| C16 | C15 | C05 | H4 | 18.5° | 150.0° |
| C16 | C15 | C05 | H5 | 100.9° | 29.9° |
| C16 | C15 | C21 | H7 | 178.7° | 180.0° |
| O20 | C19 | C18 | C17 | 179.7° | 180.0° |
| O20 | C19 | C18 | H2 | 0.3° | 0.0° |
| O20 | C19 | C21 | H7 | 0.8° | 0.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.2° |
| C19 | C18 | C17 | H2 | 180.0° | 180.0° |
| C19 | C18 | C17 | H1 | 179.8° | 180.0° |
| C18 | C19 | C21 | H7 | 178.9° | 180.0° |
| C18 | C19 | O20 | H10 | 0.3° | 90.1° |
| C16 | C17 | C18 | H1 | 180.0° | 179.8° |
| C16 | C17 | C18 | H2 | 179.8° | 179.8° |
| C18 | C17 | C16 | H3 | 179.6° | 179.8° |
| H1 | C17 | C18 | H2 | 0.2° | 0.0° |
| H1 | C17 | C16 | H3 | 0.4° | 0.0° |
| H4 | C05 | C06 | H6 | 92.4° | 178.2° |
| H5 | C05 | C06 | H6 | 148.2° | 61.8° |
