BWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.56Å | |
| N4 | C6 | sing | 1.47Å | 1.46Å | |
| N4 | C3 | sing | 1.35Å | 1.35Å | |
| N2 | C3 | sing | 1.35Å | 1.36Å | |
| N2 | C1 | sing | 1.40Å | 1.43Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O5 | doub | 1.22Å | 1.22Å | |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C18 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| O29 | C23 | doub | 1.21Å | 1.22Å | |
| C18 | N19 | sing | 1.46Å | 1.45Å | |
| C23 | N19 | sing | 1.34Å | 1.36Å | |
| C23 | C22 | sing | 1.48Å | 1.50Å | |
| N19 | C20 | sing | 1.35Å | 1.36Å | |
| C22 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C20 | O28 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.48Å | 1.50Å | |
| C27 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | N14 | 118.7° | 120.7° |
| C15 | C16 | C17 | 119.7° | 119.2° |
| C16 | C15 | H4 | 120.7° | 119.6° |
| C15 | C16 | H5 | 120.2° | 120.4° |
| C15 | N14 | C13 | 122.7° | 121.8° |
| N14 | C15 | H4 | 120.7° | 119.7° |
| C16 | C17 | C7 | 120.8° | 118.4° |
| C17 | C16 | H5 | 120.1° | 120.4° |
| C16 | C17 | H6 | 119.6° | 120.8° |
| N14 | C13 | C7 | 121.7° | 120.7° |
| N14 | C13 | H3 | 119.2° | 119.6° |
| C17 | C7 | C13 | 116.4° | 119.2° |
| C17 | C7 | C6 | 121.9° | 120.4° |
| C7 | C17 | H6 | 119.6° | 120.8° |
| C13 | C7 | C6 | 121.7° | 120.4° |
| C7 | C13 | H3 | 119.1° | 119.7° |
| C7 | C6 | N4 | 108.3° | 109.5° |
| C7 | C6 | H15 | 109.8° | 109.5° |
| C7 | C6 | H16 | 109.8° | 109.5° |
| C6 | N4 | C3 | 124.4° | 120.0° |
| C6 | N4 | H14 | 117.8° | 120.0° |
| N4 | C6 | H15 | 109.8° | 109.4° |
| N4 | C6 | H16 | 109.8° | 109.5° |
| N4 | C3 | N2 | 116.6° | 120.0° |
| N4 | C3 | O5 | 120.1° | 119.9° |
| C3 | N4 | H14 | 117.8° | 119.9° |
| C3 | N2 | C1 | 127.5° | 120.0° |
| N2 | C3 | O5 | 123.2° | 120.0° |
| C3 | N2 | H13 | 116.3° | 120.0° |
| N2 | C1 | C12 | 113.5° | 120.1° |
| N2 | C1 | C8 | 126.4° | 120.1° |
| C1 | N2 | H13 | 116.3° | 120.0° |
| C11 | C12 | C1 | 120.5° | 119.9° |
| C12 | C11 | C10 | 121.1° | 120.1° |
| C12 | C11 | H1 | 119.5° | 120.0° |
| C11 | C12 | H2 | 119.7° | 120.0° |
| C12 | C1 | C8 | 118.2° | 119.9° |
| C1 | C12 | H2 | 119.8° | 120.0° |
| C11 | C10 | C18 | 117.5° | 119.9° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C10 | C11 | H1 | 119.5° | 120.0° |
| C1 | C8 | C9 | 121.1° | 119.9° |
| C1 | C8 | H17 | 119.5° | 120.0° |
| C18 | C10 | C9 | 122.6° | 119.9° |
| C10 | C18 | N19 | 113.1° | 109.4° |
| C10 | C18 | H7 | 108.6° | 109.5° |
| C10 | C18 | H8 | 108.6° | 109.5° |
| C10 | C9 | C8 | 118.9° | 120.1° |
| C10 | C9 | H18 | 120.5° | 119.9° |
| C9 | C8 | H17 | 119.4° | 120.1° |
| C8 | C9 | H18 | 120.5° | 120.0° |
| O29 | C23 | N19 | 128.1° | 125.7° |
| O29 | C23 | C22 | 122.5° | 125.7° |
| C18 | N19 | C23 | 124.9° | 124.5° |
| C18 | N19 | C20 | 124.8° | 124.5° |
| N19 | C18 | H7 | 108.6° | 109.5° |
| N19 | C18 | H8 | 108.6° | 109.5° |
| N19 | C23 | C22 | 109.3° | 108.6° |
| C23 | N19 | C20 | 109.9° | 111.1° |
| C23 | C22 | C27 | 132.0° | 134.3° |
| C23 | C22 | C21 | 105.8° | 105.9° |
| N19 | C20 | O28 | 128.4° | 125.7° |
| N19 | C20 | C21 | 109.0° | 108.6° |
| C27 | C22 | C21 | 122.2° | 119.8° |
| C22 | C27 | C26 | 116.6° | 119.7° |
| C22 | C27 | H12 | 121.7° | 120.1° |
| C22 | C21 | C20 | 105.9° | 105.8° |
| C22 | C21 | C24 | 122.1° | 119.8° |
| O28 | C20 | C21 | 122.6° | 125.7° |
| C20 | C21 | C24 | 132.0° | 134.3° |
| C27 | C26 | C25 | 120.9° | 120.5° |
| C27 | C26 | H11 | 119.5° | 119.8° |
| C26 | C27 | H12 | 121.7° | 120.2° |
| C21 | C24 | C25 | 116.2° | 119.7° |
| C21 | C24 | H9 | 121.9° | 120.1° |
| C26 | C25 | C24 | 122.0° | 120.4° |
| C26 | C25 | H10 | 119.0° | 119.8° |
| C25 | C26 | H11 | 119.5° | 119.7° |
| C25 | C24 | H9 | 121.9° | 120.1° |
| C24 | C25 | H10 | 119.0° | 119.7° |
| H7 | C18 | H8 | 109.4° | 109.4° |
| H15 | C6 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | N14 | H4 | 180.0° | 179.7° |
| C15 | C16 | C17 | H5 | 180.0° | 179.7° |
| C16 | C15 | N14 | C13 | 0.8° | 0.1° |
| C15 | C16 | C17 | C7 | 1.8° | 0.6° |
| C15 | C16 | C17 | H6 | 178.2° | 180.0° |
| N14 | C15 | C16 | C17 | 2.0° | 0.3° |
| C15 | N14 | C13 | C7 | 0.5° | 0.0° |
| C15 | N14 | C13 | H3 | 179.5° | 179.7° |
| N14 | C15 | C16 | H5 | 178.0° | 180.0° |
| C16 | C17 | C7 | H6 | 180.0° | 179.4° |
| C16 | C17 | C7 | C13 | 0.5° | 0.5° |
| C16 | C17 | C7 | C6 | 180.0° | 179.5° |
| C17 | C16 | C15 | H4 | 178.1° | 180.0° |
| N14 | C13 | C7 | C17 | 0.6° | 0.3° |
| N14 | C13 | C7 | H3 | 180.0° | 179.7° |
| N14 | C13 | C7 | C6 | 178.8° | 179.8° |
| C13 | N14 | C15 | H4 | 179.2° | 179.8° |
| C17 | C7 | C13 | C6 | 179.5° | 180.0° |
| C17 | C7 | C6 | N4 | 27.3° | 90.1° |
| C17 | C7 | C13 | H3 | 179.4° | 180.0° |
| C7 | C17 | C16 | H5 | 178.1° | 179.8° |
| C17 | C7 | C6 | H15 | 147.1° | 150.0° |
| C17 | C7 | C6 | H16 | 92.6° | 30.0° |
| C13 | C7 | C6 | N4 | 153.3° | 90.0° |
| C13 | C7 | C17 | H6 | 179.5° | 180.0° |
| C13 | C7 | C6 | H15 | 33.5° | 30.0° |
| C13 | C7 | C6 | H16 | 86.8° | 150.0° |
| C7 | C6 | N4 | H15 | 119.8° | 120.0° |
| C7 | C6 | N4 | H16 | 119.8° | 120.1° |
| C7 | C6 | N4 | C3 | 128.0° | 180.0° |
| C6 | C7 | C13 | H3 | 1.2° | 0.1° |
| C6 | C7 | C17 | H6 | 0.0° | 0.1° |
| C7 | C6 | N4 | H14 | 52.0° | 0.1° |
| C7 | C6 | H15 | H16 | 120.5° | 120.0° |
| C6 | N4 | C3 | H14 | 180.0° | 179.9° |
| C6 | N4 | C3 | N2 | 179.1° | 180.0° |
| C6 | N4 | C3 | O5 | 1.9° | 0.1° |
| N4 | C6 | H15 | H16 | 120.5° | 120.0° |
| N4 | C3 | N2 | O5 | 177.2° | 179.9° |
| N4 | C3 | N2 | C1 | 168.6° | 174.7° |
| N4 | C3 | N2 | H13 | 11.4° | 5.3° |
| C3 | N4 | C6 | H15 | 8.2° | 60.1° |
| C3 | N4 | C6 | H16 | 112.1° | 59.9° |
| C3 | N2 | C1 | H13 | 180.0° | 180.0° |
| C3 | N2 | C1 | C12 | 140.9° | 146.9° |
| C3 | N2 | C1 | C8 | 23.1° | 33.3° |
| N2 | C3 | N4 | H14 | 0.8° | 0.1° |
| N2 | C1 | C12 | C11 | 172.7° | 179.7° |
| N2 | C1 | C12 | C8 | 165.5° | 179.7° |
| C1 | N2 | C3 | O5 | 14.2° | 5.3° |
| N2 | C1 | C8 | C9 | 170.8° | 179.7° |
| N2 | C1 | C12 | H2 | 7.3° | 0.2° |
| N2 | C1 | C8 | H17 | 9.2° | 0.3° |
| C11 | C12 | C1 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C11 | C12 | C1 | C8 | 7.2° | 0.1° |
| C12 | C11 | C10 | C18 | 176.3° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C1 | C12 | C11 | C10 | 3.5° | 0.1° |
| C12 | C1 | C8 | C9 | 7.4° | 0.0° |
| C1 | C12 | C11 | H1 | 176.5° | 180.0° |
| C12 | C1 | N2 | H13 | 39.0° | 33.1° |
| C12 | C1 | C8 | H17 | 172.6° | 180.0° |
| O5 | C3 | N2 | H13 | 165.8° | 174.7° |
| O5 | C3 | N4 | H14 | 178.1° | 180.0° |
| C11 | C10 | C18 | C9 | 175.9° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C18 | N19 | 116.7° | 90.1° |
| C10 | C11 | C12 | H2 | 176.5° | 180.0° |
| C11 | C10 | C18 | H7 | 3.9° | 149.9° |
| C11 | C10 | C18 | H8 | 122.8° | 30.0° |
| C11 | C10 | C9 | H18 | 179.8° | 179.9° |
| C1 | C8 | C9 | C10 | 3.8° | 0.0° |
| C1 | C8 | C9 | H17 | 180.0° | 180.0° |
| C8 | C1 | C12 | H2 | 172.8° | 180.0° |
| C8 | C1 | N2 | H13 | 156.9° | 146.6° |
| C1 | C8 | C9 | H18 | 176.2° | 180.0° |
| C18 | C10 | C9 | C8 | 175.9° | 180.0° |
| C10 | C18 | N19 | H7 | 120.6° | 120.0° |
| C10 | C18 | N19 | H8 | 120.6° | 120.0° |
| C10 | C18 | N19 | C23 | 92.5° | 90.0° |
| C10 | C18 | N19 | C20 | 95.7° | 90.5° |
| C18 | C10 | C11 | H1 | 3.7° | 0.1° |
| C10 | C18 | H7 | H8 | 118.3° | 120.0° |
| C18 | C10 | C9 | H18 | 4.0° | 0.0° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C9 | C10 | C18 | N19 | 67.5° | 90.0° |
| C9 | C10 | C11 | H1 | 179.7° | 180.0° |
| C9 | C10 | C18 | H7 | 172.0° | 30.0° |
| C9 | C10 | C18 | H8 | 53.1° | 149.9° |
| C10 | C9 | C8 | H17 | 176.3° | 180.0° |
| O29 | C23 | N19 | C18 | 6.7° | 0.4° |
| O29 | C23 | N19 | C22 | 176.8° | 179.6° |
| O29 | C23 | N19 | C20 | 179.5° | 180.0° |
| O29 | C23 | C22 | C27 | 2.5° | 0.1° |
| O29 | C23 | C22 | C21 | 179.8° | 179.9° |
| C18 | N19 | C23 | C20 | 172.8° | 179.6° |
| C18 | N19 | C23 | C22 | 176.5° | 180.0° |
| C18 | N19 | C20 | O28 | 7.0° | 0.2° |
| C18 | N19 | C20 | C21 | 175.9° | 180.0° |
| N19 | C18 | H7 | H8 | 118.3° | 120.0° |
| N19 | C23 | C22 | C27 | 179.5° | 179.7° |
| N19 | C23 | C22 | C21 | 2.7° | 0.3° |
| C23 | N19 | C20 | O28 | 179.8° | 179.8° |
| C23 | N19 | C20 | C21 | 3.1° | 0.4° |
| C23 | N19 | C18 | H7 | 28.1° | 30.0° |
| C23 | N19 | C18 | H8 | 146.9° | 150.0° |
| C22 | C23 | N19 | C20 | 3.6° | 0.4° |
| C23 | C22 | C27 | C21 | 177.5° | 180.0° |
| C23 | C22 | C21 | C20 | 0.8° | 0.0° |
| C23 | C22 | C27 | C26 | 178.5° | 180.0° |
| C23 | C22 | C21 | C24 | 178.6° | 180.0° |
| C23 | C22 | C27 | H12 | 1.5° | 0.0° |
| N19 | C20 | C21 | C22 | 1.3° | 0.2° |
| N19 | C20 | O28 | C21 | 176.8° | 179.8° |
| N19 | C20 | C21 | C24 | 179.3° | 179.7° |
| C20 | N19 | C18 | H7 | 143.7° | 149.5° |
| C20 | N19 | C18 | H8 | 24.8° | 29.5° |
| C27 | C22 | C21 | C20 | 178.9° | 180.0° |
| C22 | C27 | C26 | H12 | 180.0° | 180.0° |
| C27 | C22 | C21 | C24 | 0.6° | 0.0° |
| C22 | C27 | C26 | C25 | 2.3° | 0.0° |
| C22 | C27 | C26 | H11 | 177.7° | 179.9° |
| C22 | C21 | C20 | O28 | 178.6° | 179.9° |
| C22 | C21 | C20 | C24 | 179.4° | 180.0° |
| C21 | C22 | C27 | C26 | 1.1° | 0.0° |
| C22 | C21 | C24 | C25 | 1.3° | 0.1° |
| C22 | C21 | C24 | H9 | 178.7° | 179.9° |
| C21 | C22 | C27 | H12 | 178.9° | 180.0° |
| O28 | C20 | C21 | C24 | 2.0° | 0.1° |
| C20 | C21 | C24 | C25 | 178.1° | 180.0° |
| C20 | C21 | C24 | H9 | 1.9° | 0.1° |
| C27 | C26 | C25 | H11 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 3.2° | 0.0° |
| C27 | C26 | C25 | H10 | 176.8° | 180.0° |
| C21 | C24 | C25 | C26 | 2.6° | 0.1° |
| C21 | C24 | C25 | H9 | 180.0° | 179.9° |
| C21 | C24 | C25 | H10 | 177.4° | 179.9° |
| C26 | C25 | C24 | H10 | 180.0° | 180.0° |
| C26 | C25 | C24 | H9 | 177.4° | 179.9° |
| C25 | C26 | C27 | H12 | 177.7° | 180.0° |
| C24 | C25 | C26 | H11 | 176.8° | 180.0° |
| H1 | C11 | C12 | H2 | 3.5° | 0.1° |
| H4 | C15 | C16 | H5 | 1.9° | 0.3° |
| H5 | C16 | C17 | H6 | 1.9° | 0.3° |
| H9 | C24 | C25 | H10 | 2.6° | 0.1° |
| H10 | C25 | C26 | H11 | 3.2° | 0.0° |
| H11 | C26 | C27 | H12 | 2.3° | 0.0° |
| H14 | N4 | C6 | H15 | 171.8° | 120.0° |
| H14 | N4 | C6 | H16 | 67.8° | 120.0° |
| H17 | C8 | C9 | H18 | 3.7° | 0.0° |
