BWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.43Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.56Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C6 | N5 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N14 | sing | 1.38Å | 1.45Å | |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.46Å | |
| C3 | BR | sing | 1.89Å | 1.91Å | |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | N7 | sing | 1.40Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C15 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.47Å | |
| C18 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | O21 | sing | 1.36Å | 1.42Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| C23 | C24 | sing | 1.53Å | 1.57Å | |
| C23 | O28 | sing | 1.43Å | 1.42Å | |
| C23 | H23 | sing | 1.09Å | 1.12Å | |
| C24 | N25 | sing | 1.47Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| N25 | C26 | sing | 1.47Å | 1.49Å | |
| N25 | C27 | sing | 1.47Å | 1.49Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.11Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C22 | C23 | 110.4° | 109.5° |
| O21 | C22 | H221 | 111.9° | 109.5° |
| O21 | C22 | H222 | 111.9° | 109.5° |
| C22 | O21 | C18 | 116.6° | 106.8° |
| C23 | C22 | H221 | 111.9° | 109.5° |
| C23 | C22 | H222 | 111.9° | 109.5° |
| C22 | C23 | C24 | 110.7° | 109.5° |
| C22 | C23 | O28 | 108.2° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| H221 | C22 | H222 | 98.5° | 109.5° |
| C2 | N1 | C6 | 117.5° | 120.9° |
| N1 | C2 | C3 | 121.2° | 119.3° |
| N1 | C2 | H2 | 119.4° | 120.3° |
| N1 | C6 | N5 | 124.7° | 121.6° |
| N1 | C6 | N14 | 116.6° | 119.2° |
| C3 | C2 | H2 | 119.4° | 120.4° |
| C2 | C3 | C4 | 116.4° | 118.5° |
| C2 | C3 | BR | 121.4° | 120.8° |
| N5 | C6 | N14 | 118.6° | 119.2° |
| C6 | N5 | C4 | 120.2° | 120.7° |
| C6 | N14 | C15 | 133.9° | 120.0° |
| C6 | N14 | H14 | 113.0° | 120.0° |
| C3 | C4 | N5 | 120.1° | 119.0° |
| C3 | C4 | N7 | 119.0° | 120.5° |
| C4 | C3 | BR | 122.2° | 120.7° |
| N5 | C4 | N7 | 120.9° | 120.6° |
| C4 | N7 | C8 | 135.2° | 119.9° |
| C4 | N7 | H7 | 112.4° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.2° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | C9 | 120.0° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C10 | C9 | C8 | 120.6° | 119.9° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.1° |
| C9 | C8 | C13 | 118.9° | 119.9° |
| C9 | C8 | N7 | 117.4° | 120.1° |
| C13 | C8 | N7 | 123.7° | 120.1° |
| C8 | C13 | C12 | 120.4° | 119.9° |
| C8 | C13 | H13 | 119.8° | 120.0° |
| C8 | N7 | H7 | 112.4° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.1° |
| C17 | C18 | O21 | 118.9° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C15 | C20 | 119.8° | 120.0° |
| C16 | C15 | N14 | 120.4° | 120.0° |
| C20 | C15 | N14 | 119.8° | 120.0° |
| C15 | C20 | C19 | 120.5° | 120.0° |
| C15 | C20 | H20 | 119.7° | 120.0° |
| C15 | N14 | H14 | 113.0° | 120.0° |
| C19 | C18 | O21 | 121.7° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C24 | C23 | O28 | 109.5° | 109.4° |
| C24 | C23 | H23 | 109.5° | 109.5° |
| C23 | C24 | N25 | 118.7° | 109.5° |
| C23 | C24 | H241 | 108.9° | 109.4° |
| C23 | C24 | H242 | 108.9° | 109.5° |
| O28 | C23 | H23 | 109.4° | 109.4° |
| C23 | O28 | H28 | 108.2° | 106.9° |
| N25 | C24 | H241 | 108.9° | 109.5° |
| N25 | C24 | H242 | 108.9° | 109.4° |
| C24 | N25 | C26 | 117.3° | 106.7° |
| C24 | N25 | C27 | 115.9° | 106.6° |
| H241 | C24 | H242 | 101.1° | 109.5° |
| C26 | N25 | C27 | 113.7° | 106.7° |
| N25 | C26 | H261 | 117.3° | 109.4° |
| N25 | C26 | H262 | 109.4° | 109.5° |
| N25 | C26 | H263 | 109.4° | 109.5° |
| N25 | C27 | H271 | 115.9° | 109.4° |
| N25 | C27 | H272 | 109.9° | 109.5° |
| N25 | C27 | H273 | 109.9° | 109.5° |
| H261 | C26 | H262 | 109.4° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 100.8° | 109.5° |
| H271 | C27 | H272 | 109.9° | 109.4° |
| H271 | C27 | H273 | 109.8° | 109.5° |
| H272 | C27 | H273 | 100.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C22 | C23 | H221 | 125.3° | 120.0° |
| O21 | C22 | C23 | H222 | 125.3° | 120.0° |
| O21 | C22 | H221 | H222 | 117.8° | 120.0° |
| C22 | O21 | C18 | C17 | 148.3° | 180.0° |
| C22 | O21 | C18 | C19 | 32.1° | 0.2° |
| O21 | C22 | C23 | C24 | 60.7° | 180.0° |
| O21 | C22 | C23 | O28 | 59.3° | 60.0° |
| O21 | C22 | C23 | H23 | 178.5° | 60.0° |
| C23 | C22 | H221 | H222 | 117.8° | 120.0° |
| C23 | C22 | O21 | C18 | 163.0° | 180.0° |
| C22 | C23 | C24 | O28 | 119.2° | 120.0° |
| C22 | C23 | C24 | H23 | 120.8° | 120.1° |
| C22 | C23 | O28 | H23 | 119.2° | 120.0° |
| C22 | C23 | C24 | N25 | 111.3° | 180.0° |
| C22 | C23 | C24 | H241 | 14.0° | 60.0° |
| C22 | C23 | C24 | H242 | 123.5° | 60.0° |
| C22 | C23 | O28 | H28 | 180.0° | 60.0° |
| H221 | C22 | O21 | C18 | 71.7° | 60.0° |
| H221 | C22 | C23 | C24 | 174.0° | 60.0° |
| H221 | C22 | C23 | O28 | 65.9° | 60.0° |
| H221 | C22 | C23 | H23 | 53.3° | 180.0° |
| H222 | C22 | O21 | C18 | 37.7° | 60.0° |
| H222 | C22 | C23 | C24 | 64.6° | 60.0° |
| H222 | C22 | C23 | O28 | 175.4° | 180.0° |
| H222 | C22 | C23 | H23 | 56.2° | 60.0° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | N5 | 0.7° | 0.3° |
| C2 | N1 | C6 | N14 | 179.7° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.1° |
| N1 | C2 | C3 | BR | 180.0° | 180.0° |
| C6 | N1 | C2 | C3 | 0.4° | 0.1° |
| C6 | N1 | C2 | H2 | 179.6° | 180.0° |
| N1 | C6 | N5 | N14 | 179.6° | 179.7° |
| N1 | C6 | N5 | C4 | 0.8° | 0.6° |
| N1 | C6 | N14 | C15 | 179.4° | 5.2° |
| N1 | C6 | N14 | H14 | 0.6° | 174.9° |
| C2 | C3 | C4 | BR | 179.8° | 180.0° |
| C2 | C3 | C4 | N5 | 0.3° | 0.4° |
| C2 | C3 | C4 | N7 | 179.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | BR | 0.0° | 0.0° |
| C6 | N5 | C4 | C3 | 0.6° | 0.6° |
| C6 | N5 | C4 | N7 | 179.7° | 179.7° |
| N5 | C6 | N14 | C15 | 0.9° | 175.2° |
| N5 | C6 | N14 | H14 | 179.1° | 4.8° |
| N14 | C6 | N5 | C4 | 179.6° | 179.7° |
| C6 | N14 | C15 | C16 | 162.6° | 34.0° |
| C6 | N14 | C15 | C20 | 16.9° | 146.1° |
| C6 | N14 | C15 | H14 | 180.0° | 180.0° |
| C3 | C4 | N5 | N7 | 179.1° | 179.7° |
| C3 | C4 | N7 | C8 | 179.4° | 174.4° |
| C3 | C4 | N7 | H7 | 0.6° | 5.6° |
| N5 | C4 | C3 | BR | 179.9° | 179.7° |
| N5 | C4 | N7 | C8 | 0.3° | 5.3° |
| N5 | C4 | N7 | H7 | 179.7° | 174.8° |
| N7 | C4 | C3 | BR | 0.8° | 0.0° |
| C4 | N7 | C8 | C9 | 146.5° | 147.3° |
| C4 | N7 | C8 | C13 | 33.0° | 33.0° |
| C4 | N7 | C8 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C10 | C9 | 180.0° | 180.0° |
| H11 | C11 | C10 | H10 | 0.0° | 0.0° |
| H11 | C11 | C12 | C13 | 180.0° | 179.7° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.2° | 0.4° |
| C10 | C9 | C8 | N7 | 179.7° | 180.0° |
| H10 | C10 | C9 | C8 | 179.9° | 179.9° |
| H10 | C10 | C9 | H9 | 0.1° | 0.1° |
| C9 | C8 | C13 | N7 | 179.5° | 179.7° |
| C9 | C8 | C13 | C12 | 0.2° | 0.6° |
| C9 | C8 | C13 | H13 | 179.8° | 180.0° |
| C9 | C8 | N7 | H7 | 33.5° | 32.7° |
| H9 | C9 | C8 | C13 | 179.8° | 179.7° |
| H9 | C9 | C8 | N7 | 0.3° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 179.4° |
| C8 | C13 | C12 | H12 | 179.9° | 179.7° |
| C13 | C8 | N7 | H7 | 147.0° | 146.9° |
| N7 | C8 | C13 | C12 | 179.7° | 179.7° |
| N7 | C8 | C13 | H13 | 0.3° | 0.3° |
| H12 | C12 | C13 | H13 | 0.1° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 0.1° | 0.1° |
| C17 | C16 | C15 | N14 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C16 | C17 | C18 | O21 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | O21 | 179.6° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C16 | C15 | 180.0° | 180.0° |
| H17 | C17 | C16 | H16 | 0.0° | 0.1° |
| H17 | C17 | C18 | C19 | 179.9° | 179.8° |
| H17 | C17 | C18 | O21 | 0.2° | 0.1° |
| C16 | C15 | C20 | N14 | 179.5° | 179.9° |
| C16 | C15 | C20 | C19 | 0.1° | 0.3° |
| C16 | C15 | C20 | H20 | 179.9° | 179.9° |
| C16 | C15 | N14 | H14 | 17.4° | 145.9° |
| H16 | C16 | C15 | C20 | 179.9° | 180.0° |
| H16 | C16 | C15 | N14 | 0.5° | 0.1° |
| C15 | C20 | C19 | C18 | 0.0° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C15 | N14 | H14 | 163.1° | 34.0° |
| N14 | C15 | C20 | C19 | 179.4° | 179.8° |
| N14 | C15 | C20 | H20 | 0.6° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | H20 | 180.0° | 179.7° |
| O21 | C18 | C19 | C20 | 179.7° | 179.8° |
| O21 | C18 | C19 | H19 | 0.3° | 0.2° |
| H19 | C19 | C20 | H20 | 0.0° | 0.2° |
| C24 | C23 | O28 | H23 | 120.0° | 119.9° |
| C23 | C24 | N25 | H241 | 125.3° | 120.0° |
| C23 | C24 | N25 | H242 | 125.3° | 120.0° |
| C23 | C24 | H241 | H242 | 114.6° | 120.0° |
| C23 | C24 | N25 | C26 | 38.3° | 180.0° |
| C23 | C24 | N25 | C27 | 100.6° | 66.3° |
| C24 | C23 | O28 | H28 | 59.2° | 60.0° |
| O28 | C23 | C24 | N25 | 129.5° | 60.0° |
| O28 | C23 | C24 | H241 | 105.2° | 180.0° |
| O28 | C23 | C24 | H242 | 4.2° | 60.0° |
| H23 | C23 | C24 | N25 | 9.5° | 60.0° |
| H23 | C23 | C24 | H241 | 134.8° | 60.1° |
| H23 | C23 | C24 | H242 | 115.8° | 179.9° |
| H23 | C23 | O28 | H28 | 60.8° | 179.9° |
| N25 | C24 | H241 | H242 | 114.6° | 120.0° |
| C24 | N25 | C26 | C27 | 139.8° | 113.7° |
| C24 | N25 | C26 | H261 | 180.0° | 179.9° |
| C24 | N25 | C26 | H262 | 54.7° | 60.1° |
| C24 | N25 | C26 | H263 | 54.8° | 59.9° |
| C24 | N25 | C27 | H271 | 180.0° | 66.3° |
| C24 | N25 | C27 | H272 | 54.7° | 173.8° |
| C24 | N25 | C27 | H273 | 54.8° | 53.7° |
| H241 | C24 | N25 | C26 | 87.0° | 60.0° |
| H241 | C24 | N25 | C27 | 134.1° | 53.7° |
| H242 | C24 | N25 | C26 | 163.5° | 60.1° |
| H242 | C24 | N25 | C27 | 24.7° | 173.8° |
| N25 | C26 | H261 | H262 | 125.3° | 120.0° |
| N25 | C26 | H261 | H263 | 125.2° | 120.0° |
| N25 | C26 | H262 | H263 | 115.1° | 120.0° |
| C26 | N25 | C27 | H271 | 39.7° | 180.0° |
| C26 | N25 | C27 | H272 | 165.0° | 60.1° |
| C26 | N25 | C27 | H273 | 85.6° | 60.0° |
| C27 | N25 | C26 | H261 | 40.2° | 66.2° |
| C27 | N25 | C26 | H262 | 85.1° | 173.8° |
| C27 | N25 | C26 | H263 | 165.5° | 53.7° |
| N25 | C27 | H271 | H272 | 125.3° | 120.0° |
| N25 | C27 | H271 | H273 | 125.2° | 120.1° |
| N25 | C27 | H272 | H273 | 115.7° | 120.1° |
| H261 | C26 | H262 | H263 | 115.1° | 120.0° |
| H271 | C27 | H272 | H273 | 115.6° | 120.0° |
