BJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | N26 | doub | 1.28Å | 1.38Å | Aromatic |
| C25 | S24 | sing | 1.71Å | 1.72Å | Aromatic |
| N26 | C18 | sing | 1.35Å | 1.41Å | Aromatic |
| S24 | C17 | sing | 1.76Å | 1.69Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | S14 | sing | 1.76Å | 1.78Å | |
| C31 | C2 | sing | 1.51Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| S14 | O29 | doub | 1.42Å | 1.43Å | |
| S14 | N1 | sing | 1.66Å | 1.62Å | |
| S14 | O30 | doub | 1.42Å | 1.43Å | |
| C2 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| O42 | C38 | doub | 1.21Å | 1.23Å | |
| C35 | C32 | sing | 1.53Å | 1.54Å | |
| C35 | C38 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.47Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | O41 | sing | 1.34Å | 1.23Å | |
| C6 | C7 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.73Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C31 | H3 | sing | 1.09Å | 1.10Å | |
| C31 | H4 | sing | 1.09Å | 1.10Å | |
| C32 | H5 | sing | 1.09Å | 1.10Å | |
| C32 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C35 | H13 | sing | 1.09Å | 1.10Å | |
| C35 | H14 | sing | 1.09Å | 1.10Å | |
| O41 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | C25 | S24 | 106.9° | 111.6° |
| C25 | N26 | C18 | 117.5° | 117.8° |
| N26 | C25 | H7 | 126.5° | 124.2° |
| C25 | S24 | C17 | 96.2° | 90.8° |
| S24 | C25 | H7 | 126.5° | 124.3° |
| N26 | C18 | C19 | 130.3° | 129.7° |
| N26 | C18 | C17 | 109.7° | 111.8° |
| S24 | C17 | C18 | 109.7° | 108.0° |
| S24 | C17 | C16 | 131.0° | 131.7° |
| C19 | C18 | C17 | 120.0° | 118.5° |
| C18 | C19 | C20 | 120.0° | 120.4° |
| C18 | C19 | H8 | 120.0° | 119.7° |
| C18 | C17 | C16 | 119.4° | 120.3° |
| C19 | C20 | C15 | 120.2° | 120.8° |
| C20 | C19 | H8 | 120.0° | 119.9° |
| C19 | C20 | H12 | 119.9° | 119.6° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C17 | C16 | H11 | 120.0° | 120.1° |
| C20 | C15 | C16 | 120.3° | 120.0° |
| C20 | C15 | S14 | 119.8° | 120.0° |
| C15 | C20 | H12 | 119.9° | 119.6° |
| C16 | C15 | S14 | 120.0° | 120.0° |
| C15 | C16 | H11 | 119.9° | 120.0° |
| C15 | S14 | O29 | 105.9° | 106.4° |
| C15 | S14 | N1 | 113.3° | 107.2° |
| C15 | S14 | O30 | 107.4° | 106.4° |
| C2 | C31 | C32 | 112.1° | 109.5° |
| C31 | C2 | N1 | 124.8° | 125.0° |
| C31 | C2 | C3 | 123.9° | 125.0° |
| C2 | C31 | H3 | 108.8° | 109.5° |
| C2 | C31 | H4 | 108.8° | 109.4° |
| C31 | C32 | C35 | 114.3° | 109.5° |
| C32 | C31 | H3 | 108.8° | 109.5° |
| C32 | C31 | H4 | 108.8° | 109.4° |
| C31 | C32 | H5 | 108.2° | 109.5° |
| C31 | C32 | H6 | 108.2° | 109.4° |
| O29 | S14 | N1 | 106.6° | 106.4° |
| O29 | S14 | O30 | 118.3° | 123.2° |
| N1 | S14 | O30 | 105.5° | 106.4° |
| S14 | N1 | C2 | 125.8° | 125.1° |
| S14 | N1 | C5 | 126.8° | 125.0° |
| N1 | C2 | C3 | 111.2° | 109.9° |
| C2 | N1 | C5 | 107.3° | 109.9° |
| C2 | C3 | C4 | 106.1° | 107.0° |
| C2 | C3 | H10 | 127.0° | 126.5° |
| N1 | C5 | C4 | 107.4° | 107.2° |
| N1 | C5 | C9 | 133.2° | 133.5° |
| O42 | C38 | C35 | 119.1° | 120.0° |
| O42 | C38 | O41 | 121.8° | 120.0° |
| C32 | C35 | C38 | 111.9° | 109.5° |
| C35 | C32 | H5 | 108.3° | 109.5° |
| C35 | C32 | H6 | 108.3° | 109.5° |
| C32 | C35 | H13 | 108.9° | 109.4° |
| C32 | C35 | H14 | 108.9° | 109.5° |
| C35 | C38 | O41 | 119.1° | 120.0° |
| C38 | C35 | H13 | 108.9° | 109.5° |
| C38 | C35 | H14 | 108.9° | 109.5° |
| C3 | C4 | C5 | 108.1° | 106.0° |
| C3 | C4 | C6 | 131.8° | 134.0° |
| C4 | C3 | H10 | 127.0° | 126.5° |
| C4 | C5 | C9 | 119.4° | 119.4° |
| C5 | C4 | C6 | 120.2° | 120.0° |
| C5 | C9 | C8 | 120.2° | 119.8° |
| C5 | C9 | H2 | 119.9° | 120.1° |
| C4 | C6 | C7 | 119.3° | 119.7° |
| C4 | C6 | H9 | 120.4° | 120.1° |
| C9 | C8 | C7 | 119.7° | 120.7° |
| C9 | C8 | H1 | 120.1° | 119.7° |
| C8 | C9 | H2 | 119.9° | 120.1° |
| C38 | O41 | H15 | 109.5° | 117.0° |
| C6 | C7 | C8 | 121.2° | 120.5° |
| C6 | C7 | CL1 | 119.3° | 119.7° |
| C7 | C6 | H9 | 120.3° | 120.1° |
| C8 | C7 | CL1 | 119.5° | 119.8° |
| C7 | C8 | H1 | 120.1° | 119.6° |
| H3 | C31 | H4 | 109.5° | 109.6° |
| H5 | C32 | H6 | 109.4° | 109.4° |
| H13 | C35 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | C25 | S24 | H7 | 180.0° | 179.8° |
| N26 | C25 | S24 | C17 | 0.0° | 0.0° |
| C25 | N26 | C18 | C19 | 180.0° | 180.0° |
| C25 | N26 | C18 | C17 | 0.1° | 0.0° |
| S24 | C25 | N26 | C18 | 0.0° | 0.0° |
| C25 | S24 | C17 | C18 | 0.0° | 0.0° |
| C25 | S24 | C17 | C16 | 179.7° | 179.9° |
| N26 | C18 | C17 | S24 | 0.0° | 0.0° |
| N26 | C18 | C19 | C17 | 180.0° | 180.0° |
| N26 | C18 | C19 | C20 | 179.7° | 180.0° |
| N26 | C18 | C17 | C16 | 179.7° | 179.9° |
| C18 | N26 | C25 | H7 | 180.0° | 179.8° |
| N26 | C18 | C19 | H8 | 0.2° | 0.0° |
| S24 | C17 | C18 | C19 | 180.0° | 180.0° |
| S24 | C17 | C18 | C16 | 179.8° | 180.0° |
| S24 | C17 | C16 | C15 | 179.6° | 180.0° |
| C17 | S24 | C25 | H7 | 180.0° | 179.8° |
| S24 | C17 | C16 | H11 | 0.4° | 0.1° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C19 | C20 | C15 | 0.2° | 0.1° |
| C18 | C19 | C20 | H12 | 179.8° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | C19 | H8 | 179.8° | 179.9° |
| C18 | C17 | C16 | H11 | 179.9° | 180.0° |
| C19 | C20 | C15 | H12 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.5° | 0.1° |
| C19 | C20 | C15 | S14 | 179.6° | 180.0° |
| C17 | C16 | C15 | C20 | 0.5° | 0.1° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | S14 | 179.5° | 180.0° |
| C20 | C15 | C16 | S14 | 179.1° | 179.9° |
| C20 | C15 | S14 | O29 | 155.9° | 156.4° |
| C20 | C15 | S14 | N1 | 39.4° | 90.1° |
| C20 | C15 | S14 | O30 | 76.7° | 23.4° |
| C15 | C20 | C19 | H8 | 179.8° | 180.0° |
| C20 | C15 | C16 | H11 | 179.5° | 179.9° |
| C16 | C15 | S14 | O29 | 25.0° | 23.5° |
| C16 | C15 | S14 | N1 | 141.6° | 90.0° |
| C16 | C15 | S14 | O30 | 102.4° | 156.5° |
| C16 | C15 | C20 | H12 | 179.4° | 179.9° |
| C15 | S14 | O29 | N1 | 120.9° | 114.1° |
| C15 | S14 | O29 | O30 | 120.5° | 122.9° |
| C15 | S14 | N1 | O30 | 117.2° | 113.5° |
| C15 | S14 | N1 | C2 | 73.5° | 85.3° |
| C15 | S14 | N1 | C5 | 101.9° | 94.7° |
| S14 | C15 | C16 | H11 | 0.4° | 0.0° |
| S14 | C15 | C20 | H12 | 0.4° | 0.0° |
| C2 | C31 | C32 | H3 | 120.4° | 120.0° |
| C2 | C31 | C32 | H4 | 120.4° | 119.9° |
| C31 | C2 | N1 | S14 | 2.5° | 0.3° |
| C31 | C2 | N1 | C3 | 179.0° | 179.8° |
| C31 | C2 | N1 | C5 | 178.6° | 179.8° |
| C2 | C31 | C32 | C35 | 61.1° | 180.0° |
| C31 | C2 | C3 | C4 | 178.7° | 179.7° |
| C2 | C31 | H3 | H4 | 118.8° | 120.0° |
| C2 | C31 | C32 | H5 | 59.6° | 59.9° |
| C2 | C31 | C32 | H6 | 178.1° | 60.0° |
| C31 | C2 | C3 | H10 | 1.3° | 0.2° |
| C32 | C31 | C2 | N1 | 141.9° | 95.2° |
| C32 | C31 | C2 | C3 | 39.2° | 84.5° |
| C31 | C32 | C35 | H5 | 120.7° | 120.0° |
| C31 | C32 | C35 | H6 | 120.7° | 120.0° |
| C31 | C32 | C35 | C38 | 170.3° | 180.0° |
| C32 | C31 | H3 | H4 | 118.8° | 120.0° |
| C31 | C32 | H5 | H6 | 117.8° | 119.9° |
| C31 | C32 | C35 | H13 | 49.9° | 60.0° |
| C31 | C32 | C35 | H14 | 69.3° | 60.0° |
| O29 | S14 | N1 | O30 | 126.6° | 132.9° |
| O29 | S14 | N1 | C2 | 170.4° | 28.2° |
| O29 | S14 | N1 | C5 | 14.2° | 151.8° |
| S14 | N1 | C2 | C5 | 176.1° | 180.0° |
| S14 | N1 | C2 | C3 | 176.5° | 180.0° |
| S14 | N1 | C5 | C4 | 176.4° | 180.0° |
| S14 | N1 | C5 | C9 | 3.2° | 0.0° |
| O30 | S14 | N1 | C2 | 43.8° | 161.2° |
| O30 | S14 | N1 | C5 | 140.9° | 18.9° |
| N1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C5 | C4 | 0.3° | 0.0° |
| C2 | N1 | C5 | C9 | 179.3° | 180.0° |
| N1 | C2 | C31 | H3 | 21.5° | 24.8° |
| N1 | C2 | C31 | H4 | 97.7° | 144.9° |
| N1 | C2 | C3 | H10 | 179.7° | 180.0° |
| C3 | C2 | N1 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C6 | 179.6° | 180.0° |
| C3 | C2 | C31 | H3 | 159.6° | 155.5° |
| C3 | C2 | C31 | H4 | 81.1° | 35.4° |
| N1 | C5 | C4 | C3 | 0.2° | 0.0° |
| N1 | C5 | C4 | C9 | 179.7° | 180.0° |
| N1 | C5 | C4 | C6 | 179.9° | 180.0° |
| N1 | C5 | C9 | C8 | 179.8° | 180.0° |
| N1 | C5 | C9 | H2 | 0.2° | 0.0° |
| O42 | C38 | C35 | C32 | 106.2° | 0.0° |
| O42 | C38 | C35 | O41 | 178.4° | 180.0° |
| O42 | C38 | C35 | H13 | 14.1° | 119.9° |
| O42 | C38 | C35 | H14 | 133.4° | 120.0° |
| O42 | C38 | O41 | H15 | 0.0° | 0.0° |
| C32 | C35 | C38 | H13 | 120.4° | 119.9° |
| C32 | C35 | C38 | H14 | 120.3° | 120.0° |
| C32 | C35 | C38 | O41 | 75.3° | 180.0° |
| C35 | C32 | C31 | H3 | 178.5° | 60.0° |
| C35 | C32 | C31 | H4 | 59.2° | 60.1° |
| C35 | C32 | H5 | H6 | 117.8° | 120.0° |
| C32 | C35 | H13 | H14 | 118.9° | 120.0° |
| C38 | C35 | C32 | H5 | 69.0° | 60.0° |
| C38 | C35 | C32 | H6 | 49.6° | 60.0° |
| C38 | C35 | H13 | H14 | 118.9° | 120.1° |
| C35 | C38 | O41 | H15 | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C9 | 179.5° | 180.0° |
| C3 | C4 | C6 | C7 | 179.5° | 180.0° |
| C3 | C4 | C6 | H9 | 0.5° | 0.1° |
| C4 | C5 | C9 | C8 | 0.2° | 0.0° |
| C5 | C4 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C9 | H2 | 179.8° | 180.0° |
| C5 | C4 | C6 | H9 | 179.9° | 180.0° |
| C5 | C4 | C3 | H10 | 179.9° | 180.0° |
| C9 | C5 | C4 | C6 | 0.2° | 0.0° |
| C5 | C9 | C8 | H2 | 180.0° | 180.0° |
| C5 | C9 | C8 | C7 | 0.0° | 0.1° |
| C5 | C9 | C8 | H1 | 179.9° | 180.0° |
| C4 | C6 | C7 | H9 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 0.0° | 0.0° |
| C4 | C6 | C7 | CL1 | 180.0° | 180.0° |
| C6 | C4 | C3 | H10 | 0.4° | 0.1° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H1 | 180.0° | 179.9° |
| C9 | C8 | C7 | CL1 | 180.0° | 180.0° |
| O41 | C38 | C35 | H13 | 164.3° | 60.1° |
| O41 | C38 | C35 | H14 | 45.0° | 60.0° |
| C6 | C7 | C8 | CL1 | 180.0° | 179.9° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | H9 | 180.0° | 179.9° |
| CL1 | C7 | C8 | H1 | 0.0° | 0.1° |
| CL1 | C7 | C6 | H9 | 0.0° | 0.0° |
| H1 | C8 | C9 | H2 | 0.1° | 0.0° |
| H3 | C31 | C32 | H5 | 60.8° | 179.9° |
| H3 | C31 | C32 | H6 | 57.7° | 60.0° |
| H4 | C31 | C32 | H5 | 180.0° | 60.0° |
| H4 | C31 | C32 | H6 | 61.5° | 180.0° |
| H5 | C32 | C35 | H13 | 170.7° | 180.0° |
| H5 | C32 | C35 | H14 | 51.4° | 60.0° |
| H6 | C32 | C35 | H13 | 70.8° | 60.0° |
| H6 | C32 | C35 | H14 | 169.9° | 180.0° |
| H8 | C19 | C20 | H12 | 0.2° | 0.0° |
