BGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.54Å | |
| C16 | N3 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| C1 | C6 | sing | 1.53Å | 1.56Å | |
| C15 | O17 | sing | 1.36Å | 1.37Å | |
| C15 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| O17 | C25 | sing | 1.35Å | 1.31Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C25 | N24 | doub | 1.29Å | 1.25Å | Aromatic |
| C25 | S26 | sing | 1.76Å | 1.73Å | Aromatic |
| N24 | C23 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | O9 | doub | 1.21Å | 1.31Å | |
| C7 | O8 | sing | 1.34Å | 1.28Å | |
| S26 | C22 | sing | 1.76Å | 1.74Å | Aromatic |
| C23 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| O8 | H20 | sing | 0.97Å | 0.95Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 121.1° | 120.1° |
| C13 | C14 | C15 | 120.2° | 119.9° |
| C14 | C13 | H6 | 119.4° | 119.9° |
| C13 | C14 | H7 | 119.9° | 120.1° |
| C13 | C12 | C16 | 120.3° | 119.9° |
| C13 | C12 | C11 | 116.8° | 120.1° |
| C12 | C13 | H6 | 119.5° | 120.0° |
| C12 | C16 | N3 | 120.6° | 109.4° |
| C16 | C12 | C11 | 122.8° | 119.9° |
| C12 | C16 | H8 | 106.6° | 109.5° |
| C12 | C16 | H9 | 106.6° | 109.5° |
| C16 | N3 | C2 | 120.0° | 111.0° |
| C16 | N3 | C4 | 127.1° | 111.0° |
| N3 | C16 | H8 | 106.6° | 109.5° |
| N3 | C16 | H9 | 106.6° | 109.4° |
| C14 | C15 | O17 | 119.8° | 120.0° |
| C14 | C15 | C10 | 119.8° | 119.8° |
| C15 | C14 | H7 | 119.9° | 120.0° |
| N3 | C2 | C1 | 108.7° | 109.5° |
| C2 | N3 | C4 | 111.3° | 111.2° |
| N3 | C2 | H3 | 109.7° | 109.5° |
| N3 | C2 | H4 | 109.7° | 109.4° |
| C2 | C1 | C6 | 115.3° | 109.3° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C2 | C1 | H2 | 108.0° | 109.5° |
| C1 | C2 | H3 | 109.7° | 109.5° |
| C1 | C2 | H4 | 109.6° | 109.5° |
| C12 | C11 | C10 | 122.3° | 120.0° |
| C12 | C11 | H5 | 118.8° | 120.0° |
| N3 | C4 | C5 | 113.4° | 109.5° |
| N3 | C4 | H15 | 108.5° | 109.5° |
| N3 | C4 | H16 | 108.5° | 109.5° |
| C1 | C6 | C5 | 104.2° | 109.2° |
| C1 | C6 | C7 | 109.2° | 109.5° |
| C6 | C1 | H1 | 108.0° | 109.5° |
| C6 | C1 | H2 | 108.0° | 109.5° |
| C1 | C6 | H19 | 109.4° | 109.5° |
| O17 | C15 | C10 | 120.3° | 120.1° |
| C15 | O17 | C25 | 128.4° | 118.0° |
| C15 | C10 | C11 | 119.8° | 120.0° |
| C15 | C10 | H21 | 120.1° | 120.0° |
| C10 | C11 | H5 | 118.9° | 120.0° |
| C11 | C10 | H21 | 120.1° | 120.0° |
| C4 | C5 | C6 | 111.5° | 109.3° |
| C5 | C4 | H15 | 108.5° | 109.5° |
| C5 | C4 | H16 | 108.5° | 109.4° |
| C4 | C5 | H17 | 108.9° | 109.5° |
| C4 | C5 | H18 | 109.0° | 109.5° |
| C5 | C6 | C7 | 114.6° | 109.5° |
| C6 | C5 | H17 | 109.0° | 109.5° |
| C6 | C5 | H18 | 109.0° | 109.5° |
| C5 | C6 | H19 | 109.6° | 109.5° |
| O17 | C25 | N24 | 125.6° | 124.8° |
| O17 | C25 | S26 | 118.6° | 124.8° |
| C6 | C7 | O9 | 121.2° | 120.0° |
| C6 | C7 | O8 | 116.4° | 120.0° |
| C7 | C6 | H19 | 109.6° | 109.6° |
| N24 | C25 | S26 | 115.8° | 110.4° |
| C25 | N24 | C23 | 114.7° | 118.0° |
| C25 | S26 | C22 | 85.9° | 90.4° |
| N24 | C23 | C20 | 128.7° | 128.7° |
| N24 | C23 | C22 | 111.4° | 112.9° |
| O9 | C7 | O8 | 122.2° | 120.0° |
| C7 | O8 | H20 | 109.5° | 117.0° |
| S26 | C22 | C23 | 112.1° | 108.4° |
| S26 | C22 | C21 | 124.4° | 131.2° |
| C20 | C23 | C22 | 119.8° | 118.4° |
| C23 | C20 | C19 | 117.1° | 120.4° |
| C23 | C20 | H12 | 121.4° | 119.8° |
| C23 | C22 | C21 | 123.4° | 120.4° |
| C20 | C19 | C18 | 122.0° | 120.6° |
| C20 | C19 | H11 | 119.0° | 119.7° |
| C19 | C20 | H12 | 121.5° | 119.8° |
| C22 | C21 | C18 | 117.2° | 120.2° |
| C22 | C21 | H13 | 121.4° | 120.0° |
| C19 | C18 | C21 | 120.3° | 120.0° |
| C19 | C18 | H10 | 119.8° | 120.0° |
| C18 | C19 | H11 | 119.0° | 119.7° |
| C21 | C18 | H10 | 119.9° | 120.0° |
| C18 | C21 | H13 | 121.4° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.4° | 109.5° |
| H17 | C5 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C13 | C14 | C15 | O17 | 178.8° | 180.0° |
| C13 | C14 | C15 | C10 | 2.2° | 0.1° |
| C13 | C12 | C16 | C11 | 179.7° | 179.9° |
| C13 | C12 | C16 | N3 | 153.7° | 90.1° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C13 | C12 | C11 | H5 | 179.3° | 179.7° |
| C12 | C13 | C14 | H7 | 178.5° | 180.0° |
| C13 | C12 | C16 | H8 | 84.7° | 29.9° |
| C13 | C12 | C16 | H9 | 32.1° | 150.0° |
| C12 | C16 | N3 | H8 | 121.5° | 120.0° |
| C12 | C16 | N3 | H9 | 121.6° | 120.0° |
| C12 | C16 | N3 | C2 | 159.4° | 170.0° |
| C12 | C16 | N3 | C4 | 36.4° | 65.8° |
| C16 | C12 | C11 | C10 | 179.5° | 180.0° |
| C16 | C12 | C11 | H5 | 0.5° | 0.4° |
| C16 | C12 | C13 | H6 | 0.3° | 0.1° |
| C12 | C16 | H8 | H9 | 114.9° | 120.0° |
| C16 | N3 | C2 | C4 | 166.5° | 124.1° |
| C16 | N3 | C2 | C1 | 160.9° | 174.2° |
| N3 | C16 | C12 | C11 | 26.6° | 90.0° |
| C16 | N3 | C4 | C5 | 136.2° | 174.1° |
| C16 | N3 | C2 | H3 | 41.0° | 65.8° |
| C16 | N3 | C2 | H4 | 79.3° | 54.1° |
| N3 | C16 | H8 | H9 | 115.0° | 120.0° |
| C16 | N3 | C4 | H15 | 15.6° | 65.8° |
| C16 | N3 | C4 | H16 | 103.2° | 54.2° |
| C14 | C15 | O17 | C10 | 176.6° | 180.0° |
| C14 | C15 | C10 | C11 | 1.5° | 0.1° |
| C14 | C15 | O17 | C25 | 126.6° | 70.1° |
| C15 | C14 | C13 | H6 | 178.4° | 180.0° |
| C14 | C15 | C10 | H21 | 178.6° | 179.7° |
| N3 | C2 | C1 | H3 | 119.9° | 120.0° |
| N3 | C2 | C1 | H4 | 119.9° | 120.0° |
| N3 | C2 | C1 | C6 | 68.1° | 59.2° |
| C2 | N3 | C4 | C5 | 29.1° | 61.8° |
| N3 | C2 | C1 | H1 | 52.7° | 60.8° |
| N3 | C2 | C1 | H2 | 171.0° | 179.2° |
| N3 | C2 | H3 | H4 | 120.4° | 120.0° |
| C2 | N3 | C16 | H8 | 37.9° | 50.0° |
| C2 | N3 | C16 | H9 | 79.0° | 70.0° |
| C2 | N3 | C4 | H15 | 149.7° | 58.2° |
| C2 | N3 | C4 | H16 | 91.5° | 178.3° |
| C1 | C2 | N3 | C4 | 32.7° | 61.8° |
| C2 | C1 | C6 | H1 | 120.9° | 120.0° |
| C2 | C1 | C6 | H2 | 120.8° | 120.0° |
| C2 | C1 | C6 | C5 | 29.2° | 57.7° |
| C2 | C1 | C6 | C7 | 152.1° | 177.6° |
| C2 | C1 | H1 | H2 | 117.3° | 120.1° |
| C1 | C2 | H3 | H4 | 120.4° | 120.0° |
| C2 | C1 | C6 | H19 | 87.9° | 62.2° |
| C12 | C11 | C10 | C15 | 0.1° | 0.1° |
| C12 | C11 | C10 | H5 | 180.0° | 179.6° |
| C11 | C12 | C13 | H6 | 179.9° | 179.9° |
| C11 | C12 | C16 | H8 | 95.0° | 150.0° |
| C11 | C12 | C16 | H9 | 148.2° | 29.9° |
| C12 | C11 | C10 | H21 | 179.9° | 179.7° |
| N3 | C4 | C5 | H15 | 120.6° | 120.0° |
| N3 | C4 | C5 | H16 | 120.6° | 120.0° |
| N3 | C4 | C5 | C6 | 69.1° | 59.2° |
| C4 | N3 | C2 | H3 | 152.6° | 58.2° |
| C4 | N3 | C2 | H4 | 87.2° | 178.2° |
| C4 | N3 | C16 | H8 | 158.0° | 174.2° |
| C4 | N3 | C16 | H9 | 85.1° | 54.2° |
| N3 | C4 | H15 | H16 | 118.2° | 120.0° |
| N3 | C4 | C5 | H17 | 51.2° | 179.2° |
| N3 | C4 | C5 | H18 | 170.6° | 60.7° |
| C1 | C6 | C5 | C4 | 33.1° | 57.6° |
| C1 | C6 | C5 | C7 | 119.2° | 119.9° |
| C1 | C6 | C5 | H19 | 117.0° | 119.9° |
| C1 | C6 | C7 | H19 | 119.9° | 120.2° |
| C1 | C6 | C7 | O9 | 87.4° | 0.0° |
| C1 | C6 | C7 | O8 | 88.3° | 180.0° |
| C6 | C1 | H1 | H2 | 117.3° | 120.1° |
| C6 | C1 | C2 | H3 | 172.0° | 60.8° |
| C6 | C1 | C2 | H4 | 51.7° | 179.2° |
| C1 | C6 | C5 | H17 | 87.2° | 177.6° |
| C1 | C6 | C5 | H18 | 153.4° | 62.3° |
| O17 | C15 | C10 | C11 | 178.0° | 180.0° |
| C15 | O17 | C25 | N24 | 50.7° | 174.0° |
| C15 | O17 | C25 | S26 | 131.1° | 6.4° |
| O17 | C15 | C14 | H7 | 1.2° | 0.1° |
| O17 | C15 | C10 | H21 | 2.0° | 0.2° |
| C15 | C10 | C11 | H21 | 180.0° | 179.8° |
| C10 | C15 | O17 | C25 | 56.8° | 109.9° |
| C15 | C10 | C11 | H5 | 180.0° | 179.7° |
| C10 | C15 | C14 | H7 | 177.8° | 180.0° |
| C4 | C5 | C6 | H17 | 120.3° | 120.0° |
| C4 | C5 | C6 | H18 | 120.3° | 119.9° |
| C4 | C5 | C6 | C7 | 86.2° | 177.6° |
| C5 | C4 | H15 | H16 | 118.2° | 119.9° |
| C4 | C5 | H17 | H18 | 119.1° | 120.1° |
| C4 | C5 | C6 | H19 | 150.1° | 62.3° |
| C5 | C6 | C7 | H19 | 123.8° | 120.1° |
| C5 | C6 | C7 | O9 | 156.2° | 119.7° |
| C5 | C6 | C7 | O8 | 28.1° | 60.3° |
| C5 | C6 | C1 | H1 | 91.7° | 62.3° |
| C5 | C6 | C1 | H2 | 150.1° | 177.6° |
| C6 | C5 | C4 | H15 | 170.3° | 60.8° |
| C6 | C5 | C4 | H16 | 51.5° | 179.2° |
| C6 | C5 | H17 | H18 | 119.1° | 120.1° |
| O17 | C25 | N24 | S26 | 178.3° | 179.7° |
| O17 | C25 | N24 | C23 | 178.9° | 180.0° |
| O17 | C25 | S26 | C22 | 179.7° | 180.0° |
| C6 | C7 | O9 | O8 | 175.4° | 180.0° |
| C7 | C6 | C1 | H1 | 31.2° | 57.6° |
| C7 | C6 | C1 | H2 | 87.1° | 62.5° |
| C7 | C6 | C5 | H17 | 153.5° | 62.5° |
| C7 | C6 | C5 | H18 | 34.1° | 57.6° |
| C6 | C7 | O8 | H20 | 175.6° | 180.0° |
| N24 | C25 | S26 | C22 | 1.3° | 0.3° |
| C25 | N24 | C23 | C20 | 179.1° | 180.0° |
| C25 | N24 | C23 | C22 | 0.7° | 0.2° |
| S26 | C25 | N24 | C23 | 0.7° | 0.4° |
| C25 | S26 | C22 | C23 | 1.7° | 0.2° |
| C25 | S26 | C22 | C21 | 179.6° | 179.8° |
| N24 | C23 | C22 | S26 | 1.7° | 0.1° |
| N24 | C23 | C20 | C22 | 178.3° | 179.8° |
| N24 | C23 | C20 | C19 | 179.4° | 180.0° |
| N24 | C23 | C22 | C21 | 179.6° | 179.9° |
| N24 | C23 | C20 | H12 | 0.5° | 0.0° |
| O9 | C7 | C6 | H19 | 32.5° | 120.2° |
| O9 | C7 | O8 | H20 | 0.0° | 0.0° |
| O8 | C7 | C6 | H19 | 151.9° | 59.8° |
| S26 | C22 | C23 | C20 | 179.8° | 179.7° |
| S26 | C22 | C23 | C21 | 178.7° | 180.0° |
| S26 | C22 | C21 | C18 | 179.5° | 180.0° |
| S26 | C22 | C21 | H13 | 0.5° | 0.0° |
| C23 | C20 | C19 | H12 | 180.0° | 179.9° |
| C20 | C23 | C22 | C21 | 1.1° | 0.3° |
| C23 | C20 | C19 | C18 | 1.3° | 0.0° |
| C23 | C20 | C19 | H11 | 178.7° | 179.9° |
| C22 | C23 | C20 | C19 | 1.2° | 0.3° |
| C23 | C22 | C21 | C18 | 0.9° | 0.0° |
| C22 | C23 | C20 | H12 | 178.8° | 179.8° |
| C23 | C22 | C21 | H13 | 179.1° | 180.0° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | C21 | 1.2° | 0.2° |
| C20 | C19 | C18 | H10 | 178.8° | 180.0° |
| C22 | C21 | C18 | C19 | 1.0° | 0.3° |
| C22 | C21 | C18 | H13 | 180.0° | 180.0° |
| C22 | C21 | C18 | H10 | 179.0° | 180.0° |
| C19 | C18 | C21 | H10 | 180.0° | 179.7° |
| C18 | C19 | C20 | H12 | 178.7° | 180.0° |
| C19 | C18 | C21 | H13 | 179.0° | 179.8° |
| C21 | C18 | C19 | H11 | 178.8° | 179.8° |
| H1 | C1 | C2 | H3 | 67.1° | 179.2° |
| H1 | C1 | C2 | H4 | 172.6° | 59.2° |
| H1 | C1 | C6 | H19 | 151.2° | 177.8° |
| H2 | C1 | C2 | H3 | 51.1° | 59.2° |
| H2 | C1 | C2 | H4 | 69.1° | 60.8° |
| H2 | C1 | C6 | H19 | 32.9° | 57.7° |
| H5 | C11 | C10 | H21 | 0.1° | 0.1° |
| H6 | C13 | C14 | H7 | 1.5° | 0.1° |
| H10 | C18 | C19 | H11 | 1.2° | 0.0° |
| H10 | C18 | C21 | H13 | 1.0° | 0.0° |
| H11 | C19 | C20 | H12 | 1.3° | 0.0° |
| H15 | C4 | C5 | H17 | 69.4° | 59.1° |
| H15 | C4 | C5 | H18 | 50.0° | 179.3° |
| H16 | C4 | C5 | H17 | 171.8° | 60.9° |
| H16 | C4 | C5 | H18 | 68.8° | 59.3° |
| H17 | C5 | C6 | H19 | 29.8° | 57.7° |
| H18 | C5 | C6 | H19 | 89.6° | 177.8° |
