BX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.38Å | |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| C03 | C04 | sing | 1.38Å | 1.48Å | Aromatic |
| C03 | C26 | doub | 1.39Å | 1.44Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.45Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.43Å | Aromatic |
| C05 | C22 | sing | 1.39Å | 1.46Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
| C06 | N21 | doub | 1.33Å | 1.41Å | Aromatic |
| C07 | N08 | doub | 1.32Å | 1.40Å | Aromatic |
| N08 | C09 | sing | 1.32Å | 1.41Å | Aromatic |
| C09 | N10 | sing | 1.39Å | 1.42Å | |
| C09 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | N12 | sing | 1.39Å | 1.46Å | |
| C11 | N21 | sing | 1.32Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C20 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C15 | C19 | sing | 1.53Å | 1.52Å | |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | O18 | sing | 1.34Å | 1.37Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | doub | 1.38Å | 1.47Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.38Å | |
| C23 | C26 | sing | 1.39Å | 1.47Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.38Å | |
| C26 | O27 | sing | 1.36Å | 1.38Å | |
| O27 | C28 | sing | 1.43Å | 1.38Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 120.2° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.4° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C03 | C04 | 120.3° | 120.0° |
| O02 | C03 | C26 | 120.0° | 120.0° |
| C04 | C03 | C26 | 119.7° | 120.1° |
| C03 | C04 | C05 | 120.2° | 119.9° |
| C03 | C04 | H04 | 119.9° | 120.0° |
| C03 | C26 | C23 | 120.2° | 120.0° |
| C03 | C26 | O27 | 119.0° | 120.0° |
| C04 | C05 | C06 | 118.5° | 120.0° |
| C04 | C05 | C22 | 120.4° | 119.9° |
| C05 | C04 | H04 | 119.9° | 120.0° |
| C06 | C05 | C22 | 121.1° | 120.0° |
| C05 | C06 | C07 | 120.9° | 120.0° |
| C05 | C06 | N21 | 119.0° | 120.0° |
| C05 | C22 | C23 | 119.2° | 120.0° |
| C05 | C22 | H22 | 120.4° | 120.0° |
| C07 | C06 | N21 | 120.0° | 120.0° |
| C06 | C07 | N08 | 119.7° | 120.1° |
| C06 | C07 | H07 | 120.1° | 119.9° |
| C06 | N21 | C11 | 119.8° | 119.9° |
| C07 | N08 | C09 | 120.2° | 120.1° |
| N08 | C07 | H07 | 120.1° | 119.9° |
| N08 | C09 | N10 | 120.6° | 120.0° |
| N08 | C09 | C11 | 119.8° | 119.9° |
| N10 | C09 | C11 | 119.5° | 120.1° |
| C09 | N10 | H101 | 109.5° | 120.0° |
| C09 | N10 | H102 | 109.4° | 120.0° |
| C09 | C11 | N12 | 119.2° | 120.0° |
| C09 | C11 | N21 | 120.4° | 119.9° |
| N12 | C11 | N21 | 120.4° | 120.1° |
| C11 | N12 | C13 | 112.6° | 111.0° |
| C11 | N12 | C20 | 113.2° | 111.0° |
| C13 | N12 | C20 | 114.1° | 111.2° |
| N12 | C13 | C14 | 114.0° | 109.5° |
| N12 | C13 | H131 | 108.0° | 109.5° |
| N12 | C13 | H132 | 106.9° | 109.5° |
| N12 | C20 | C19 | 112.9° | 109.5° |
| N12 | C20 | H201 | 108.3° | 109.5° |
| N12 | C20 | H202 | 107.6° | 109.5° |
| C13 | C14 | C15 | 115.0° | 109.3° |
| C14 | C13 | H131 | 108.0° | 109.5° |
| C14 | C13 | H132 | 107.0° | 109.5° |
| C13 | C14 | H141 | 107.7° | 109.5° |
| C13 | C14 | H142 | 106.4° | 109.5° |
| C14 | C15 | C16 | 118.2° | 109.5° |
| C14 | C15 | C19 | 114.2° | 109.2° |
| C15 | C14 | H141 | 107.7° | 109.5° |
| C15 | C14 | H142 | 106.4° | 109.5° |
| C14 | C15 | H15 | 103.3° | 109.6° |
| C16 | C15 | C19 | 119.2° | 109.5° |
| C15 | C16 | O17 | 119.4° | 120.0° |
| C15 | C16 | O18 | 119.9° | 120.0° |
| C16 | C15 | H15 | 94.4° | 109.5° |
| C15 | C19 | C20 | 112.9° | 109.3° |
| C19 | C15 | H15 | 101.5° | 109.6° |
| C15 | C19 | H191 | 108.3° | 109.5° |
| C15 | C19 | H192 | 107.5° | 109.5° |
| O17 | C16 | O18 | 119.5° | 120.0° |
| C16 | O18 | H18 | 109.5° | 117.0° |
| C19 | C20 | H201 | 108.3° | 109.4° |
| C19 | C20 | H202 | 107.6° | 109.4° |
| C20 | C19 | H191 | 108.4° | 109.5° |
| C20 | C19 | H192 | 107.5° | 109.5° |
| C22 | C23 | O24 | 120.1° | 120.0° |
| C22 | C23 | C26 | 120.3° | 120.0° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| O24 | C23 | C26 | 119.5° | 120.0° |
| C23 | O24 | C25 | 119.5° | 117.0° |
| C23 | C26 | O27 | 120.8° | 120.0° |
| O24 | C25 | H251 | 109.5° | 109.4° |
| O24 | C25 | H252 | 109.5° | 109.4° |
| O24 | C25 | H253 | 109.4° | 109.4° |
| C26 | O27 | C28 | 118.9° | 117.0° |
| O27 | C28 | H281 | 109.5° | 109.4° |
| O27 | C28 | H282 | 109.5° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H101 | N10 | H102 | 109.5° | 120.0° |
| H131 | C13 | H132 | 113.0° | 109.4° |
| H201 | C20 | H202 | 112.2° | 109.5° |
| H141 | C14 | H142 | 113.9° | 109.6° |
| H191 | C19 | H192 | 112.2° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.4° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 27.1° | 0.0° |
| C01 | O02 | C03 | C26 | 153.4° | 179.7° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.1° |
| O02 | C01 | H012 | H013 | 120.0° | 120.1° |
| O02 | C03 | C04 | C26 | 179.5° | 179.7° |
| O02 | C03 | C04 | C05 | 179.8° | 179.9° |
| O02 | C03 | C26 | C23 | 179.7° | 179.8° |
| O02 | C03 | C26 | O27 | 0.6° | 0.1° |
| C03 | O02 | C01 | H011 | 66.3° | 60.0° |
| C03 | O02 | C01 | H012 | 53.7° | 180.0° |
| C03 | O02 | C01 | H013 | 173.8° | 60.0° |
| O02 | C03 | C04 | H04 | 0.2° | 0.1° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.0° | 180.0° |
| C03 | C04 | C05 | C22 | 0.3° | 0.0° |
| C04 | C03 | C26 | C23 | 0.1° | 0.5° |
| C04 | C03 | C26 | O27 | 179.9° | 179.8° |
| C26 | C03 | C04 | C05 | 0.3° | 0.2° |
| C03 | C26 | C23 | C22 | 0.1° | 0.6° |
| C03 | C26 | C23 | O24 | 180.0° | 179.7° |
| C03 | C26 | C23 | O27 | 179.7° | 179.7° |
| C03 | C26 | O27 | C28 | 71.0° | 90.0° |
| C26 | C03 | C04 | H04 | 179.7° | 179.8° |
| C04 | C05 | C06 | C22 | 179.4° | 180.0° |
| C04 | C05 | C06 | C07 | 175.5° | 5.0° |
| C04 | C05 | C06 | N21 | 3.3° | 175.3° |
| C04 | C05 | C22 | C23 | 0.3° | 0.0° |
| C04 | C05 | C22 | H22 | 179.7° | 179.9° |
| C05 | C06 | C07 | N21 | 178.8° | 179.7° |
| C05 | C06 | C07 | N08 | 179.5° | 180.0° |
| C05 | C06 | N21 | C11 | 179.8° | 179.8° |
| C06 | C05 | C22 | C23 | 179.1° | 180.0° |
| C06 | C05 | C04 | H04 | 1.0° | 0.0° |
| C06 | C05 | C22 | H22 | 0.9° | 0.1° |
| C05 | C06 | C07 | H07 | 0.5° | 0.0° |
| C22 | C05 | C06 | C07 | 3.9° | 175.0° |
| C22 | C05 | C06 | N21 | 177.4° | 4.8° |
| C05 | C22 | C23 | H22 | 180.0° | 179.9° |
| C05 | C22 | C23 | O24 | 179.9° | 180.0° |
| C05 | C22 | C23 | C26 | 0.1° | 0.3° |
| C22 | C05 | C04 | H04 | 179.7° | 180.0° |
| C06 | C07 | N08 | H07 | 180.0° | 179.9° |
| C06 | C07 | N08 | C09 | 0.1° | 0.0° |
| C07 | C06 | N21 | C11 | 1.0° | 0.5° |
| N21 | C06 | C07 | N08 | 0.7° | 0.3° |
| C06 | N21 | C11 | C09 | 0.5° | 0.4° |
| C06 | N21 | C11 | N12 | 179.8° | 179.7° |
| N21 | C06 | C07 | H07 | 179.3° | 179.8° |
| C07 | N08 | C09 | N10 | 179.2° | 180.0° |
| C07 | N08 | C09 | C11 | 0.6° | 0.0° |
| N08 | C09 | N10 | C11 | 178.6° | 179.9° |
| N08 | C09 | C11 | N12 | 179.0° | 180.0° |
| N08 | C09 | C11 | N21 | 0.3° | 0.2° |
| C09 | N08 | C07 | H07 | 179.9° | 180.0° |
| N08 | C09 | N10 | H101 | 172.2° | 5.4° |
| N08 | C09 | N10 | H102 | 67.8° | 174.6° |
| N10 | C09 | C11 | N12 | 0.4° | 0.1° |
| N10 | C09 | C11 | N21 | 178.9° | 179.8° |
| C09 | N10 | H101 | H102 | 120.0° | 180.0° |
| C09 | C11 | N12 | N21 | 179.3° | 179.9° |
| C09 | C11 | N12 | C13 | 147.6° | 118.0° |
| C09 | C11 | N12 | C20 | 81.2° | 117.9° |
| C11 | C09 | N10 | H101 | 9.2° | 174.6° |
| C11 | C09 | N10 | H102 | 110.9° | 5.4° |
| C11 | N12 | C13 | C20 | 130.7° | 124.1° |
| C11 | N12 | C13 | C14 | 163.4° | 174.1° |
| C11 | N12 | C20 | C19 | 169.1° | 174.2° |
| C11 | N12 | C13 | H131 | 76.6° | 54.1° |
| C11 | N12 | C13 | H132 | 45.3° | 65.8° |
| C11 | N12 | C20 | H201 | 70.9° | 65.8° |
| C11 | N12 | C20 | H202 | 50.6° | 54.2° |
| N21 | C11 | N12 | C13 | 33.0° | 61.9° |
| N21 | C11 | N12 | C20 | 98.1° | 62.3° |
| N12 | C13 | C14 | H131 | 120.0° | 120.0° |
| N12 | C13 | C14 | H132 | 118.0° | 120.0° |
| N12 | C13 | C14 | C15 | 21.4° | 59.2° |
| C13 | N12 | C20 | C19 | 60.5° | 61.8° |
| N12 | C13 | H131 | H132 | 118.1° | 120.0° |
| C13 | N12 | C20 | H201 | 59.5° | 58.2° |
| C13 | N12 | C20 | H202 | 179.0° | 178.2° |
| N12 | C13 | C14 | H141 | 141.4° | 60.7° |
| N12 | C13 | C14 | H142 | 96.2° | 179.1° |
| C20 | N12 | C13 | C14 | 32.7° | 61.8° |
| N12 | C20 | C19 | C15 | 31.0° | 59.2° |
| N12 | C20 | C19 | H201 | 120.0° | 120.0° |
| N12 | C20 | C19 | H202 | 118.5° | 120.0° |
| C20 | N12 | C13 | H131 | 152.7° | 178.2° |
| C20 | N12 | C13 | H132 | 85.3° | 58.3° |
| N12 | C20 | H201 | H202 | 118.6° | 120.0° |
| N12 | C20 | C19 | H191 | 89.0° | 60.7° |
| N12 | C20 | C19 | H192 | 149.5° | 179.2° |
| C13 | C14 | C15 | H141 | 120.0° | 119.9° |
| C13 | C14 | C15 | H142 | 117.5° | 119.9° |
| C13 | C14 | C15 | C16 | 163.0° | 62.2° |
| C13 | C14 | C15 | C19 | 48.9° | 57.6° |
| C14 | C13 | H131 | H132 | 118.2° | 120.0° |
| C13 | C14 | H141 | H142 | 117.7° | 120.1° |
| C13 | C14 | C15 | H15 | 60.4° | 177.6° |
| C14 | C15 | C16 | C19 | 146.5° | 119.7° |
| C14 | C15 | C16 | H15 | 107.7° | 120.2° |
| C14 | C15 | C19 | H15 | 110.5° | 120.0° |
| C14 | C15 | C16 | O17 | 29.0° | 0.0° |
| C14 | C15 | C16 | O18 | 163.6° | 180.0° |
| C14 | C15 | C19 | C20 | 21.6° | 57.6° |
| C15 | C14 | C13 | H131 | 98.7° | 179.2° |
| C15 | C14 | C13 | H132 | 139.4° | 60.9° |
| C15 | C14 | H141 | H142 | 117.7° | 120.1° |
| C14 | C15 | C19 | H191 | 141.6° | 62.3° |
| C14 | C15 | C19 | H192 | 96.9° | 177.6° |
| C16 | C15 | C19 | H15 | 101.8° | 120.1° |
| C15 | C16 | O17 | O18 | 167.4° | 179.9° |
| C16 | C15 | C19 | C20 | 169.3° | 62.3° |
| C16 | C15 | C14 | H141 | 42.9° | 177.8° |
| C16 | C15 | C14 | H142 | 79.5° | 57.7° |
| C16 | C15 | C19 | H191 | 70.6° | 177.8° |
| C16 | C15 | C19 | H192 | 50.9° | 57.7° |
| C15 | C16 | O18 | H18 | 167.4° | 180.0° |
| C19 | C15 | C16 | O17 | 117.5° | 119.7° |
| C19 | C15 | C16 | O18 | 49.9° | 60.4° |
| C15 | C19 | C20 | H191 | 120.0° | 119.9° |
| C15 | C19 | C20 | H192 | 118.5° | 120.0° |
| C15 | C19 | C20 | H201 | 89.0° | 60.9° |
| C15 | C19 | C20 | H202 | 149.5° | 179.2° |
| C19 | C15 | C14 | H141 | 168.9° | 62.3° |
| C19 | C15 | C14 | H142 | 68.6° | 177.5° |
| C15 | C19 | H191 | H192 | 118.6° | 120.1° |
| O17 | C16 | C15 | H15 | 136.7° | 120.1° |
| O17 | C16 | O18 | H18 | 0.0° | 0.1° |
| O18 | C16 | C15 | H15 | 55.9° | 59.8° |
| C19 | C20 | H201 | H202 | 118.6° | 119.9° |
| C20 | C19 | C15 | H15 | 88.9° | 177.6° |
| C20 | C19 | H191 | H192 | 118.6° | 120.1° |
| C22 | C23 | O24 | C26 | 180.0° | 179.7° |
| C22 | C23 | O24 | C25 | 12.4° | 0.0° |
| C22 | C23 | C26 | O27 | 179.8° | 179.7° |
| O24 | C23 | C26 | O27 | 0.3° | 0.0° |
| O24 | C23 | C22 | H22 | 0.1° | 0.1° |
| C23 | O24 | C25 | H251 | 20.9° | 180.0° |
| C23 | O24 | C25 | H252 | 99.1° | 60.0° |
| C23 | O24 | C25 | H253 | 140.9° | 60.0° |
| C26 | C23 | O24 | C25 | 167.5° | 179.7° |
| C23 | C26 | O27 | C28 | 108.7° | 89.7° |
| C26 | C23 | C22 | H22 | 179.9° | 179.8° |
| O24 | C25 | H251 | H252 | 120.0° | 119.9° |
| O24 | C25 | H251 | H253 | 120.0° | 120.0° |
| O24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C26 | O27 | C28 | H281 | 95.9° | 60.0° |
| C26 | O27 | C28 | H282 | 24.1° | 60.0° |
| C26 | O27 | C28 | H283 | 144.1° | 180.0° |
| O27 | C28 | H281 | H282 | 120.0° | 120.0° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H131 | C13 | C14 | H141 | 21.3° | 59.3° |
| H131 | C13 | C14 | H142 | 143.8° | 60.9° |
| H132 | C13 | C14 | H141 | 100.6° | 179.2° |
| H132 | C13 | C14 | H142 | 21.8° | 59.1° |
| H201 | C20 | C19 | H191 | 151.0° | 179.2° |
| H201 | C20 | C19 | H192 | 29.5° | 59.1° |
| H202 | C20 | C19 | H191 | 29.5° | 59.3° |
| H202 | C20 | C19 | H192 | 92.0° | 60.8° |
| H141 | C14 | C15 | H15 | 59.6° | 57.7° |
| H142 | C14 | C15 | H15 | 178.0° | 62.5° |
| H15 | C15 | C19 | H191 | 31.1° | 57.7° |
| H15 | C15 | C19 | H192 | 152.7° | 62.4° |
| H251 | C25 | H252 | H253 | 120.0° | 120.1° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
