BWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N35 | C34 | trip | 1.14Å | 1.16Å | |
| C34 | C27 | sing | 1.43Å | 1.41Å | |
| C28 | C27 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| F30 | C29 | sing | 1.35Å | 1.33Å | |
| C29 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| O4 | S3 | doub | 1.42Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C31 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | O32 | sing | 1.36Å | 1.40Å | |
| C25 | C22 | sing | 1.48Å | 1.45Å | |
| C2 | S3 | sing | 1.81Å | 1.78Å | |
| S3 | O5 | doub | 1.42Å | 1.44Å | |
| S3 | C6 | sing | 1.76Å | 1.78Å | |
| O32 | C33 | sing | 1.43Å | 1.42Å | |
| C22 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | S24 | sing | 1.76Å | 1.72Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.39Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N19 | C17 | sing | 1.35Å | 1.37Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.50Å | |
| C17 | C12 | sing | 1.51Å | 1.52Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C12 | N13 | sing | 1.46Å | 1.46Å | |
| N13 | C14 | sing | 1.35Å | 1.38Å | |
| O15 | C14 | doub | 1.21Å | 1.23Å | |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| N13 | H18 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N35 | C34 | C27 | 177.3° | 179.9° |
| C34 | C27 | C28 | 121.0° | 120.0° |
| C34 | C27 | C26 | 119.1° | 120.0° |
| C27 | C28 | C29 | 118.8° | 120.1° |
| C28 | C27 | C26 | 119.8° | 120.0° |
| C27 | C28 | H22 | 120.6° | 119.9° |
| C28 | C29 | F30 | 118.0° | 119.9° |
| C28 | C29 | C31 | 121.9° | 120.2° |
| C29 | C28 | H22 | 120.6° | 120.0° |
| C27 | C26 | C25 | 121.8° | 119.8° |
| C27 | C26 | H21 | 119.1° | 120.1° |
| F30 | C29 | C31 | 120.1° | 119.9° |
| C29 | C31 | C25 | 119.2° | 120.1° |
| C29 | C31 | O32 | 120.5° | 120.0° |
| C26 | C25 | C31 | 118.5° | 119.9° |
| C26 | C25 | C22 | 116.7° | 120.0° |
| C25 | C26 | H21 | 119.1° | 120.2° |
| O4 | S3 | C2 | 109.2° | 110.6° |
| O4 | S3 | O5 | 121.8° | 121.0° |
| O4 | S3 | C6 | 106.3° | 104.3° |
| C1 | C2 | S3 | 111.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.4° |
| C1 | C2 | H5 | 108.9° | 109.4° |
| C25 | C31 | O32 | 120.1° | 120.0° |
| C31 | C25 | C22 | 124.9° | 120.0° |
| C31 | O32 | C33 | 115.8° | 117.0° |
| C25 | C22 | C21 | 126.3° | 122.7° |
| C25 | C22 | C23 | 123.3° | 122.7° |
| C2 | S3 | O5 | 106.4° | 110.5° |
| C2 | S3 | C6 | 104.0° | 104.5° |
| S3 | C2 | H4 | 108.9° | 109.5° |
| S3 | C2 | H5 | 108.9° | 109.5° |
| O5 | S3 | C6 | 107.7° | 104.2° |
| S3 | C6 | C11 | 118.8° | 120.0° |
| S3 | C6 | C7 | 119.3° | 120.0° |
| O32 | C33 | H15 | 109.5° | 109.4° |
| O32 | C33 | H16 | 109.5° | 109.5° |
| O32 | C33 | H17 | 109.5° | 109.5° |
| C21 | C22 | C23 | 110.4° | 114.5° |
| C22 | C21 | C20 | 114.1° | 114.7° |
| C22 | C21 | H14 | 122.9° | 122.6° |
| C22 | C23 | S24 | 112.7° | 109.7° |
| C22 | C23 | H20 | 123.7° | 125.2° |
| C6 | C11 | C10 | 118.5° | 120.0° |
| C11 | C6 | C7 | 121.9° | 120.0° |
| C6 | C11 | H9 | 120.7° | 120.0° |
| C11 | C10 | C9 | 120.6° | 120.0° |
| C11 | C10 | H8 | 119.7° | 120.0° |
| C10 | C11 | H9 | 120.7° | 120.0° |
| C21 | C20 | S24 | 110.9° | 109.9° |
| C21 | C20 | N19 | 127.0° | 125.1° |
| C20 | C21 | H14 | 122.9° | 122.6° |
| C6 | C7 | C8 | 118.9° | 120.0° |
| C6 | C7 | H6 | 120.6° | 120.0° |
| C23 | S24 | C20 | 91.8° | 91.2° |
| S24 | C23 | H20 | 123.7° | 125.2° |
| C10 | C9 | C8 | 119.8° | 120.0° |
| C10 | C9 | C12 | 118.3° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| S24 | C20 | N19 | 122.0° | 125.1° |
| C20 | N19 | C17 | 124.0° | 120.0° |
| C20 | N19 | H19 | 118.0° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | H6 | 120.6° | 120.1° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| N19 | C17 | C12 | 110.6° | 120.0° |
| N19 | C17 | O18 | 125.4° | 120.0° |
| C17 | N19 | H19 | 118.0° | 120.0° |
| C8 | C9 | C12 | 121.8° | 120.1° |
| C9 | C8 | H7 | 119.9° | 120.0° |
| C9 | C12 | C17 | 108.8° | 109.5° |
| C9 | C12 | N13 | 115.9° | 109.5° |
| C9 | C12 | H10 | 108.4° | 109.4° |
| C12 | C17 | O18 | 124.0° | 120.0° |
| C17 | C12 | N13 | 106.6° | 109.5° |
| C17 | C12 | H10 | 108.2° | 109.4° |
| C12 | N13 | C14 | 122.0° | 120.0° |
| N13 | C12 | H10 | 108.9° | 109.5° |
| C12 | N13 | H18 | 119.0° | 120.0° |
| N13 | C14 | O15 | 125.3° | 120.0° |
| N13 | C14 | C16 | 112.8° | 120.0° |
| C14 | N13 | H18 | 119.0° | 120.0° |
| O15 | C14 | C16 | 121.8° | 120.0° |
| C14 | C16 | H11 | 109.5° | 109.5° |
| C14 | C16 | H12 | 109.5° | 109.5° |
| C14 | C16 | H13 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H15 | C33 | H16 | 109.5° | 109.5° |
| H15 | C33 | H17 | 109.4° | 109.5° |
| H16 | C33 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N35 | C34 | C27 | C28 | 129.0° | 63.0° |
| N35 | C34 | C27 | C26 | 49.1° | 116.8° |
| C34 | C27 | C28 | C26 | 178.1° | 179.8° |
| C34 | C27 | C28 | C29 | 176.6° | 179.7° |
| C34 | C27 | C26 | C25 | 176.8° | 180.0° |
| C34 | C27 | C26 | H21 | 3.2° | 0.0° |
| C34 | C27 | C28 | H22 | 3.4° | 0.2° |
| C27 | C28 | C29 | H22 | 180.0° | 179.9° |
| C27 | C28 | C29 | F30 | 179.8° | 180.0° |
| C27 | C28 | C29 | C31 | 1.7° | 0.0° |
| C28 | C27 | C26 | C25 | 1.3° | 0.2° |
| C28 | C27 | C26 | H21 | 178.7° | 179.7° |
| C29 | C28 | C27 | C26 | 1.4° | 0.1° |
| C28 | C29 | F30 | C31 | 178.6° | 180.0° |
| C28 | C29 | C31 | C25 | 1.6° | 0.3° |
| C28 | C29 | C31 | O32 | 176.3° | 179.7° |
| C27 | C26 | C25 | H21 | 180.0° | 180.0° |
| C27 | C26 | C25 | C31 | 1.2° | 0.5° |
| C27 | C26 | C25 | C22 | 179.2° | 179.5° |
| C26 | C27 | C28 | H22 | 178.5° | 180.0° |
| F30 | C29 | C31 | C25 | 179.9° | 179.7° |
| F30 | C29 | C31 | O32 | 5.1° | 0.3° |
| F30 | C29 | C28 | H22 | 0.2° | 0.1° |
| C29 | C31 | C25 | C26 | 1.3° | 0.5° |
| C29 | C31 | C25 | O32 | 174.7° | 179.4° |
| C29 | C31 | C25 | C22 | 179.1° | 179.5° |
| C29 | C31 | O32 | C33 | 60.7° | 93.8° |
| C31 | C29 | C28 | H22 | 178.3° | 180.0° |
| C26 | C25 | C31 | C22 | 179.6° | 180.0° |
| C26 | C25 | C31 | O32 | 176.1° | 180.0° |
| C26 | C25 | C22 | C21 | 25.0° | 56.1° |
| C26 | C25 | C22 | C23 | 154.7° | 123.8° |
| O4 | S3 | C2 | C1 | 57.7° | 68.3° |
| O4 | S3 | C2 | O5 | 133.2° | 136.7° |
| O4 | S3 | C2 | C6 | 113.2° | 111.7° |
| O4 | S3 | O5 | C6 | 123.1° | 116.8° |
| O4 | S3 | C6 | C11 | 1.7° | 26.1° |
| O4 | S3 | C6 | C7 | 178.0° | 153.3° |
| O4 | S3 | C2 | H4 | 62.7° | 171.7° |
| O4 | S3 | C2 | H5 | 178.0° | 51.6° |
| C1 | C2 | S3 | H4 | 120.4° | 120.0° |
| C1 | C2 | S3 | H5 | 120.3° | 120.0° |
| C1 | C2 | S3 | O5 | 169.1° | 68.4° |
| C1 | C2 | S3 | C6 | 55.5° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.9° | 120.0° |
| C25 | C31 | O32 | C33 | 124.6° | 85.6° |
| C31 | C25 | C22 | C21 | 154.5° | 123.9° |
| C31 | C25 | C22 | C23 | 25.8° | 56.2° |
| C31 | C25 | C26 | H21 | 178.8° | 179.5° |
| O32 | C31 | C25 | C22 | 4.4° | 0.0° |
| C31 | O32 | C33 | H15 | 180.0° | 175.0° |
| C31 | O32 | C33 | H16 | 60.0° | 55.0° |
| C31 | O32 | C33 | H17 | 60.0° | 65.0° |
| C25 | C22 | C21 | C23 | 179.7° | 179.9° |
| C25 | C22 | C21 | C20 | 177.6° | 180.0° |
| C25 | C22 | C23 | S24 | 178.5° | 180.0° |
| C25 | C22 | C21 | H14 | 2.4° | 0.0° |
| C25 | C22 | C23 | H20 | 1.5° | 0.0° |
| C22 | C25 | C26 | H21 | 0.8° | 0.5° |
| C2 | S3 | O5 | C6 | 111.0° | 111.7° |
| C2 | S3 | C6 | C11 | 113.6° | 90.0° |
| C2 | S3 | C6 | C7 | 66.7° | 90.5° |
| S3 | C2 | C1 | H1 | 180.0° | 60.0° |
| S3 | C2 | C1 | H2 | 60.0° | 60.0° |
| S3 | C2 | C1 | H3 | 60.0° | 180.0° |
| S3 | C2 | H4 | H5 | 118.9° | 120.0° |
| O5 | S3 | C6 | C11 | 133.8° | 153.9° |
| O5 | S3 | C6 | C7 | 45.9° | 25.5° |
| O5 | S3 | C2 | H4 | 70.5° | 51.6° |
| O5 | S3 | C2 | H5 | 48.8° | 171.7° |
| S3 | C6 | C11 | C7 | 179.7° | 179.5° |
| S3 | C6 | C11 | C10 | 179.3° | 180.0° |
| S3 | C6 | C7 | C8 | 179.7° | 180.0° |
| C6 | S3 | C2 | H4 | 175.9° | 60.0° |
| C6 | S3 | C2 | H5 | 64.8° | 60.1° |
| S3 | C6 | C7 | H6 | 0.3° | 0.3° |
| S3 | C6 | C11 | H9 | 0.7° | 0.5° |
| O32 | C33 | H15 | H16 | 120.0° | 120.0° |
| O32 | C33 | H15 | H17 | 120.0° | 120.0° |
| O32 | C33 | H16 | H17 | 120.0° | 120.0° |
| C22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C21 | C22 | C23 | S24 | 1.3° | 0.0° |
| C22 | C21 | C20 | S24 | 2.0° | 0.0° |
| C22 | C21 | C20 | N19 | 179.2° | 179.8° |
| C21 | C22 | C23 | H20 | 178.7° | 180.0° |
| C23 | C22 | C21 | C20 | 2.1° | 0.0° |
| C22 | C23 | S24 | H20 | 180.0° | 180.0° |
| C22 | C23 | S24 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H14 | 177.9° | 179.9° |
| C6 | C11 | C10 | H9 | 180.0° | 179.5° |
| C6 | C11 | C10 | C9 | 1.4° | 0.3° |
| C11 | C6 | C7 | C8 | 0.0° | 0.6° |
| C11 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C11 | C10 | H8 | 178.6° | 179.8° |
| C10 | C11 | C6 | C7 | 1.0° | 0.6° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.9° | 0.0° |
| C11 | C10 | C9 | C12 | 177.6° | 180.0° |
| C21 | C20 | S24 | C23 | 1.0° | 0.0° |
| C21 | C20 | S24 | N19 | 177.4° | 179.8° |
| C21 | C20 | N19 | C17 | 158.3° | 179.7° |
| C21 | C20 | N19 | H19 | 21.7° | 0.2° |
| C6 | C7 | C8 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.6° | 0.3° |
| C6 | C7 | C8 | H7 | 179.4° | 179.7° |
| C7 | C6 | C11 | H9 | 179.0° | 180.0° |
| C23 | S24 | C20 | N19 | 178.4° | 179.8° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | C12 | 176.6° | 180.0° |
| C10 | C9 | C12 | C17 | 79.7° | 74.8° |
| C10 | C9 | C12 | N13 | 160.4° | 45.3° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C9 | C10 | C11 | H9 | 178.6° | 179.7° |
| C10 | C9 | C12 | H10 | 37.7° | 165.3° |
| S24 | C20 | N19 | C17 | 24.7° | 0.0° |
| S24 | C20 | C21 | H14 | 178.0° | 180.0° |
| S24 | C20 | N19 | H19 | 155.3° | 179.9° |
| C20 | S24 | C23 | H20 | 179.8° | 180.0° |
| C20 | N19 | C17 | H19 | 180.0° | 180.0° |
| C20 | N19 | C17 | C12 | 169.2° | 180.0° |
| C20 | N19 | C17 | O18 | 13.1° | 0.0° |
| N19 | C20 | C21 | H14 | 0.8° | 0.2° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 176.5° | 180.0° |
| N19 | C17 | C12 | C9 | 97.8° | 80.0° |
| N19 | C17 | C12 | O18 | 177.7° | 180.0° |
| N19 | C17 | C12 | N13 | 136.6° | 160.0° |
| N19 | C17 | C12 | H10 | 19.7° | 40.0° |
| C8 | C9 | C12 | C17 | 97.0° | 105.2° |
| C8 | C9 | C12 | N13 | 23.0° | 134.8° |
| C9 | C8 | C7 | H6 | 179.4° | 180.0° |
| C8 | C9 | C10 | H8 | 179.1° | 179.9° |
| C8 | C9 | C12 | H10 | 145.6° | 14.7° |
| C9 | C12 | C17 | N13 | 125.6° | 120.0° |
| C9 | C12 | C17 | H10 | 117.5° | 119.9° |
| C9 | C12 | C17 | O18 | 84.5° | 100.0° |
| C9 | C12 | N13 | H10 | 122.4° | 120.0° |
| C9 | C12 | N13 | C14 | 176.6° | 81.5° |
| C12 | C9 | C8 | H7 | 3.5° | 0.0° |
| C12 | C9 | C10 | H8 | 2.4° | 0.0° |
| C9 | C12 | N13 | H18 | 3.4° | 98.5° |
| C17 | C12 | N13 | H10 | 116.4° | 120.0° |
| C17 | C12 | N13 | C14 | 62.2° | 158.5° |
| C17 | C12 | N13 | H18 | 117.8° | 21.6° |
| C12 | C17 | N19 | H19 | 10.7° | 0.0° |
| O18 | C17 | C12 | N13 | 41.1° | 20.0° |
| O18 | C17 | C12 | H10 | 158.0° | 140.1° |
| O18 | C17 | N19 | H19 | 166.9° | 179.9° |
| C12 | N13 | C14 | H18 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 10.3° | 5.0° |
| C12 | N13 | C14 | C16 | 171.7° | 175.0° |
| N13 | C14 | O15 | C16 | 177.9° | 180.0° |
| C14 | N13 | C12 | H10 | 54.2° | 38.5° |
| N13 | C14 | C16 | H11 | 178.1° | 0.0° |
| N13 | C14 | C16 | H12 | 61.9° | 120.0° |
| N13 | C14 | C16 | H13 | 58.1° | 120.0° |
| O15 | C14 | C16 | H11 | 0.0° | 179.9° |
| O15 | C14 | C16 | H12 | 120.0° | 60.0° |
| O15 | C14 | C16 | H13 | 120.0° | 60.0° |
| O15 | C14 | N13 | H18 | 169.7° | 174.9° |
| C14 | C16 | H11 | H12 | 120.0° | 120.0° |
| C14 | C16 | H11 | H13 | 120.0° | 120.0° |
| C14 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C14 | N13 | H18 | 8.3° | 5.0° |
| H1 | C1 | H2 | H3 | 119.9° | 119.9° |
| H1 | C1 | C2 | H4 | 59.7° | 60.0° |
| H1 | C1 | C2 | H5 | 59.6° | 180.0° |
| H2 | C1 | C2 | H4 | 60.3° | 180.0° |
| H2 | C1 | C2 | H5 | 179.6° | 60.0° |
| H3 | C1 | C2 | H4 | 179.7° | 60.0° |
| H3 | C1 | C2 | H5 | 60.4° | 60.1° |
| H6 | C7 | C8 | H7 | 0.6° | 0.0° |
| H8 | C10 | C11 | H9 | 1.4° | 0.3° |
| H10 | C12 | N13 | H18 | 125.8° | 141.5° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H15 | C33 | H16 | H17 | 120.0° | 120.0° |
