TBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| N06 | N07 | sing | 1.26Å | 1.34Å | Aromatic |
| N06 | C05 | doub | 1.30Å | 1.31Å | Aromatic |
| O11 | C10 | doub | 1.21Å | 1.19Å | |
| N07 | C08 | doub | 1.30Å | 1.31Å | Aromatic |
| S02 | N01 | sing | 1.66Å | 1.72Å | |
| S02 | C05 | sing | 1.76Å | 1.82Å | |
| S02 | O04 | doub | 1.42Å | 1.47Å | |
| C05 | S20 | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | N09 | sing | 1.35Å | 1.46Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.39Å | 1.45Å | |
| C08 | S20 | sing | 1.71Å | 1.71Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N09 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | S02 | N01 | 108.0° | 106.4° |
| O03 | S02 | C05 | 113.4° | 106.4° |
| O03 | S02 | O04 | 104.5° | 123.1° |
| N07 | N06 | C05 | 117.9° | 116.6° |
| N06 | N07 | C08 | 115.2° | 117.7° |
| N06 | C05 | S02 | 125.1° | 126.2° |
| N06 | C05 | S20 | 105.3° | 107.7° |
| O11 | C10 | C12 | 118.3° | 120.1° |
| O11 | C10 | N09 | 121.1° | 120.0° |
| N07 | C08 | N09 | 123.8° | 125.6° |
| N07 | C08 | S20 | 107.0° | 108.7° |
| N01 | S02 | C05 | 115.2° | 107.2° |
| N01 | S02 | O04 | 115.9° | 106.4° |
| S02 | N01 | H5 | 109.5° | 120.0° |
| S02 | N01 | H6 | 109.5° | 120.0° |
| C05 | S02 | O04 | 99.4° | 106.4° |
| S02 | C05 | S20 | 129.6° | 126.2° |
| C05 | S20 | C08 | 94.5° | 89.4° |
| C12 | C10 | N09 | 120.6° | 120.0° |
| C10 | C12 | C13 | 108.6° | 109.4° |
| C10 | C12 | H8 | 109.7° | 109.5° |
| C10 | C12 | H9 | 109.7° | 109.4° |
| C10 | N09 | C08 | 115.9° | 120.0° |
| C10 | N09 | H7 | 122.1° | 120.0° |
| C18 | C19 | C14 | 120.5° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C19 | C18 | H11 | 120.1° | 120.0° |
| C18 | C19 | H12 | 119.7° | 120.0° |
| C19 | C14 | C13 | 120.3° | 120.0° |
| C19 | C14 | C15 | 118.8° | 120.0° |
| C14 | C19 | H12 | 119.7° | 120.0° |
| N09 | C08 | S20 | 129.2° | 125.7° |
| C08 | N09 | H7 | 122.1° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H4 | 119.9° | 119.9° |
| C17 | C18 | H11 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.2° | 109.4° |
| C12 | C13 | H1 | 106.7° | 109.4° |
| C12 | C13 | H2 | 106.7° | 109.5° |
| C13 | C12 | H8 | 109.6° | 109.5° |
| C13 | C12 | H9 | 109.7° | 109.5° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C14 | C13 | H1 | 106.7° | 109.5° |
| C14 | C13 | H2 | 106.7° | 109.5° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C14 | C15 | H3 | 119.5° | 120.0° |
| C17 | C16 | C15 | 119.4° | 120.0° |
| C16 | C17 | H4 | 119.8° | 120.0° |
| C17 | C16 | H10 | 120.3° | 120.1° |
| C16 | C15 | H3 | 119.5° | 120.0° |
| C15 | C16 | H10 | 120.3° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H5 | N01 | H6 | 109.4° | 120.0° |
| H8 | C12 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | S02 | C05 | N06 | 16.6° | 113.3° |
| O03 | S02 | N01 | C05 | 127.8° | 113.5° |
| O03 | S02 | N01 | O04 | 116.8° | 132.9° |
| O03 | S02 | C05 | O04 | 110.4° | 132.9° |
| O03 | S02 | C05 | S20 | 167.3° | 66.4° |
| O03 | S02 | N01 | H5 | 180.0° | 113.6° |
| O03 | S02 | N01 | H6 | 60.0° | 66.4° |
| N07 | N06 | C05 | S02 | 178.1° | 180.0° |
| N07 | N06 | C05 | S20 | 1.1° | 0.2° |
| N06 | N07 | C08 | N09 | 179.2° | 179.9° |
| N06 | N07 | C08 | S20 | 3.1° | 0.3° |
| C05 | N06 | N07 | C08 | 1.4° | 0.1° |
| N06 | C05 | S02 | N01 | 141.6° | 0.3° |
| N06 | C05 | S02 | S20 | 176.2° | 179.7° |
| N06 | C05 | S02 | O04 | 93.9° | 113.8° |
| N06 | C05 | S20 | C08 | 2.4° | 0.3° |
| O11 | C10 | C12 | N09 | 177.0° | 179.7° |
| O11 | C10 | N09 | C08 | 0.6° | 0.2° |
| O11 | C10 | C12 | C13 | 55.4° | 0.3° |
| O11 | C10 | N09 | H7 | 179.4° | 179.6° |
| O11 | C10 | C12 | H8 | 175.2° | 119.7° |
| O11 | C10 | C12 | H9 | 64.5° | 120.3° |
| N07 | C08 | S20 | C05 | 3.2° | 0.3° |
| N07 | C08 | N09 | C10 | 10.3° | 0.0° |
| N07 | C08 | N09 | S20 | 177.1° | 179.7° |
| N07 | C08 | N09 | H7 | 169.7° | 179.9° |
| N01 | S02 | C05 | O04 | 124.6° | 113.6° |
| N01 | S02 | C05 | S20 | 42.2° | 180.0° |
| S02 | N01 | H5 | H6 | 120.0° | 180.0° |
| S02 | C05 | S20 | C08 | 179.2° | 179.9° |
| C05 | S02 | N01 | H5 | 52.2° | 0.0° |
| C05 | S02 | N01 | H6 | 172.2° | 180.0° |
| O04 | S02 | C05 | S20 | 82.3° | 66.4° |
| O04 | S02 | N01 | H5 | 63.2° | 113.5° |
| O04 | S02 | N01 | H6 | 56.8° | 66.5° |
| C05 | S20 | C08 | N09 | 179.3° | 179.9° |
| C12 | C10 | N09 | C08 | 177.5° | 179.9° |
| C10 | C12 | C13 | H8 | 119.9° | 120.0° |
| C10 | C12 | C13 | H9 | 119.9° | 119.9° |
| C10 | C12 | C13 | C14 | 31.5° | 180.0° |
| C10 | C12 | C13 | H1 | 153.0° | 60.1° |
| C10 | C12 | C13 | H2 | 90.0° | 60.0° |
| C12 | C10 | N09 | H7 | 2.5° | 0.1° |
| C10 | C12 | H8 | H9 | 120.4° | 120.0° |
| C10 | N09 | C08 | H7 | 180.0° | 179.9° |
| C10 | N09 | C08 | S20 | 172.6° | 179.7° |
| N09 | C10 | C12 | C13 | 121.6° | 180.0° |
| N09 | C10 | C12 | H8 | 1.8° | 60.0° |
| N09 | C10 | C12 | H9 | 118.5° | 60.0° |
| C18 | C19 | C14 | H12 | 180.0° | 179.6° |
| C19 | C18 | C17 | H11 | 180.0° | 179.4° |
| C18 | C19 | C14 | C13 | 179.6° | 180.0° |
| C18 | C19 | C14 | C15 | 2.2° | 0.1° |
| C19 | C18 | C17 | C16 | 0.0° | 0.5° |
| C19 | C18 | C17 | H4 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 1.6° | 0.3° |
| C19 | C14 | C13 | C12 | 105.3° | 90.1° |
| C19 | C14 | C13 | C15 | 177.3° | 179.9° |
| C19 | C14 | C15 | C16 | 1.3° | 0.0° |
| C19 | C14 | C13 | H1 | 133.3° | 150.0° |
| C19 | C14 | C13 | H2 | 16.3° | 29.9° |
| C19 | C14 | C15 | H3 | 178.7° | 179.8° |
| C14 | C19 | C18 | H11 | 178.4° | 179.8° |
| S20 | C08 | N09 | H7 | 7.4° | 0.2° |
| C18 | C17 | C16 | H4 | 180.0° | 179.5° |
| C18 | C17 | C16 | C15 | 1.0° | 0.5° |
| C18 | C17 | C16 | H10 | 179.0° | 179.4° |
| C17 | C18 | C19 | H12 | 178.3° | 179.9° |
| C12 | C13 | C14 | H1 | 121.5° | 119.9° |
| C12 | C13 | C14 | H2 | 121.5° | 120.0° |
| C12 | C13 | C14 | C15 | 77.4° | 90.0° |
| C12 | C13 | H1 | H2 | 115.2° | 120.1° |
| C13 | C12 | H8 | H9 | 120.4° | 120.1° |
| C13 | C14 | C15 | C16 | 178.6° | 180.0° |
| C14 | C13 | H1 | H2 | 115.2° | 120.0° |
| C13 | C14 | C15 | H3 | 1.4° | 0.3° |
| C14 | C13 | C12 | H8 | 88.4° | 60.0° |
| C14 | C13 | C12 | H9 | 151.4° | 60.1° |
| C13 | C14 | C19 | H12 | 0.4° | 0.4° |
| C14 | C15 | C16 | C17 | 0.4° | 0.2° |
| C14 | C15 | C16 | H3 | 180.0° | 179.7° |
| C15 | C14 | C13 | H1 | 44.1° | 29.9° |
| C15 | C14 | C13 | H2 | 161.0° | 150.0° |
| C14 | C15 | C16 | H10 | 179.6° | 179.7° |
| C15 | C14 | C19 | H12 | 177.7° | 179.7° |
| C17 | C16 | C15 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | H3 | 179.7° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H4 | 179.0° | 180.0° |
| H1 | C13 | C12 | H8 | 33.1° | 180.0° |
| H1 | C13 | C12 | H9 | 87.1° | 59.9° |
| H2 | C13 | C12 | H8 | 150.1° | 59.9° |
| H2 | C13 | C12 | H9 | 29.9° | 180.0° |
| H3 | C15 | C16 | H10 | 0.3° | 0.1° |
| H4 | C17 | C16 | H10 | 1.0° | 0.1° |
| H4 | C17 | C18 | H11 | 0.0° | 0.5° |
| H11 | C18 | C19 | H12 | 1.7° | 0.6° |
