ETP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | O1 | sing | 1.42Å | 1.49Å | |
| B | O2 | sing | 1.42Å | 1.47Å | |
| B | C1 | sing | 1.57Å | 1.56Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | N1 | sing | 1.40Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.70Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| S1 | O3 | doub | 1.42Å | 1.49Å | |
| S1 | O4 | doub | 1.42Å | 1.41Å | |
| S1 | C10 | sing | 1.76Å | 1.79Å | |
| S3 | C7 | sing | 1.79Å | 1.78Å | Aromatic |
| S3 | C10 | sing | 1.78Å | 1.80Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.34Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.48Å | Aromatic |
| C8 | S2 | sing | 1.76Å | 1.75Å | |
| C9 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| S2 | O6 | doub | 1.42Å | 1.40Å | |
| S2 | O5 | doub | 1.42Å | 1.48Å | |
| S2 | C11 | sing | 1.76Å | 1.76Å | |
| C11 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | HC16 | sing | 1.08Å | 1.10Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | HC15 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | HC14 | sing | 1.08Å | 1.10Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | HC13 | sing | 1.08Å | 1.10Å | |
| C12 | HC12 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B | O2 | 109.6° | 120.0° |
| O1 | B | C1 | 109.8° | 120.0° |
| B | O1 | HO1 | 109.6° | 106.8° |
| O2 | B | C1 | 109.9° | 120.0° |
| B | O2 | HO2 | 109.6° | 106.8° |
| B | C1 | C2 | 120.5° | 120.1° |
| B | C1 | C6 | 120.0° | 120.1° |
| C2 | C1 | C6 | 119.4° | 119.8° |
| C1 | C2 | C3 | 120.5° | 119.8° |
| C1 | C2 | HC2 | 119.5° | 120.0° |
| C1 | C6 | C5 | 120.8° | 120.1° |
| C1 | C6 | HC6 | 119.7° | 119.9° |
| C3 | C2 | HC2 | 120.1° | 120.2° |
| C2 | C3 | N1 | 121.7° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| N1 | C3 | C4 | 119.1° | 120.0° |
| C3 | N1 | S1 | 125.0° | 120.0° |
| C3 | N1 | HN1 | 106.7° | 119.9° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C3 | C4 | HC4 | 119.7° | 120.0° |
| S1 | N1 | HN1 | 106.7° | 120.1° |
| N1 | S1 | O3 | 107.6° | 105.8° |
| N1 | S1 | O4 | 114.5° | 105.8° |
| N1 | S1 | C10 | 103.7° | 107.4° |
| C5 | C4 | HC4 | 119.6° | 119.9° |
| C4 | C5 | C6 | 119.5° | 120.2° |
| C4 | C5 | HC5 | 120.5° | 119.9° |
| C6 | C5 | HC5 | 120.0° | 119.9° |
| C5 | C6 | HC6 | 119.5° | 120.0° |
| O3 | S1 | O4 | 123.6° | 125.4° |
| O3 | S1 | C10 | 102.8° | 105.8° |
| O4 | S1 | C10 | 101.9° | 105.7° |
| S1 | C10 | S3 | 122.9° | 129.0° |
| S1 | C10 | C9 | 124.0° | 129.0° |
| C7 | S3 | C10 | 88.6° | 98.1° |
| S3 | C7 | C8 | 113.3° | 101.9° |
| S3 | C7 | HC7 | 135.7° | 129.0° |
| S3 | C10 | C9 | 113.1° | 101.9° |
| C8 | C7 | HC7 | 111.0° | 129.0° |
| C7 | C8 | C9 | 113.3° | 119.0° |
| C7 | C8 | S2 | 124.0° | 120.5° |
| C9 | C8 | S2 | 122.7° | 120.5° |
| C8 | C9 | C10 | 111.8° | 119.1° |
| C8 | C9 | HC9 | 127.9° | 120.5° |
| C8 | S2 | O6 | 113.0° | 105.8° |
| C8 | S2 | O5 | 108.4° | 105.8° |
| C8 | S2 | C11 | 103.8° | 107.4° |
| C10 | C9 | HC9 | 120.3° | 120.5° |
| O6 | S2 | O5 | 123.8° | 125.3° |
| O6 | S2 | C11 | 102.4° | 105.8° |
| O5 | S2 | C11 | 102.7° | 105.8° |
| S2 | C11 | C16 | 120.3° | 120.0° |
| S2 | C11 | C12 | 120.4° | 120.0° |
| C16 | C11 | C12 | 119.3° | 120.0° |
| C11 | C16 | C15 | 120.0° | 120.0° |
| C11 | C16 | HC16 | 120.3° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | HC12 | 120.2° | 119.9° |
| C15 | C16 | HC16 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | HC15 | 119.8° | 120.0° |
| C14 | C15 | HC15 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | HC14 | 120.2° | 120.0° |
| C13 | C14 | HC14 | 119.6° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | HC13 | 119.9° | 120.0° |
| C12 | C13 | HC13 | 120.2° | 120.0° |
| C13 | C12 | HC12 | 119.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B | O2 | C1 | 120.8° | 179.9° |
| O1 | B | O2 | HO2 | 179.9° | 0.0° |
| O1 | B | C1 | C2 | 49.1° | 179.8° |
| O1 | B | C1 | C6 | 129.9° | 0.1° |
| O2 | B | O1 | HO1 | 179.9° | 0.1° |
| O2 | B | C1 | C2 | 169.7° | 0.2° |
| O2 | B | C1 | C6 | 9.3° | 180.0° |
| C1 | B | O1 | HO1 | 59.3° | 180.0° |
| C1 | B | O2 | HO2 | 59.3° | 180.0° |
| B | C1 | C2 | C6 | 179.0° | 179.8° |
| B | C1 | C2 | C3 | 178.9° | 179.7° |
| B | C1 | C2 | HC2 | 1.1° | 0.2° |
| B | C1 | C6 | C5 | 178.8° | 180.0° |
| B | C1 | C6 | HC6 | 1.2° | 0.1° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.6° |
| C1 | C2 | C3 | N1 | 178.6° | 179.8° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | HC6 | 179.8° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | HC2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | HC6 | 180.0° | 180.0° |
| C1 | C6 | C5 | HC5 | 179.9° | 180.0° |
| C2 | C3 | N1 | C4 | 178.8° | 179.7° |
| C2 | C3 | N1 | S1 | 71.0° | 179.8° |
| C2 | C3 | N1 | HN1 | 54.2° | 0.3° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | HC4 | 179.7° | 179.8° |
| HC2 | C2 | C3 | N1 | 1.4° | 0.2° |
| HC2 | C2 | C3 | C4 | 179.8° | 179.9° |
| C3 | N1 | S1 | HN1 | 125.2° | 179.9° |
| N1 | C3 | C4 | C5 | 178.5° | 180.0° |
| N1 | C3 | C4 | HC4 | 1.5° | 0.1° |
| C3 | N1 | S1 | O3 | 51.9° | 172.6° |
| C3 | N1 | S1 | O4 | 166.6° | 52.6° |
| C3 | N1 | S1 | C10 | 56.5° | 60.0° |
| C4 | C3 | N1 | S1 | 110.2° | 0.1° |
| C4 | C3 | N1 | HN1 | 124.6° | 180.0° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | HC5 | 179.8° | 179.9° |
| N1 | S1 | O3 | O4 | 137.1° | 123.2° |
| N1 | S1 | O3 | C10 | 109.1° | 113.7° |
| N1 | S1 | O4 | C10 | 111.2° | 113.7° |
| N1 | S1 | C10 | S3 | 94.3° | 90.0° |
| N1 | S1 | C10 | C9 | 85.1° | 89.7° |
| HN1 | N1 | S1 | O3 | 73.3° | 7.5° |
| HN1 | N1 | S1 | O4 | 68.2° | 127.4° |
| HN1 | N1 | S1 | C10 | 178.3° | 120.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC6 | 179.9° | 179.9° |
| HC4 | C4 | C5 | C6 | 179.8° | 180.0° |
| HC4 | C4 | C5 | HC5 | 0.2° | 0.1° |
| HC5 | C5 | C6 | HC6 | 0.1° | 0.0° |
| O3 | S1 | O4 | C10 | 114.3° | 123.1° |
| O3 | S1 | C10 | S3 | 153.8° | 157.4° |
| O3 | S1 | C10 | C9 | 26.9° | 22.8° |
| O4 | S1 | C10 | S3 | 24.9° | 22.6° |
| O4 | S1 | C10 | C9 | 155.8° | 157.6° |
| S1 | C10 | S3 | C7 | 179.1° | 180.0° |
| S1 | C10 | S3 | C9 | 179.4° | 179.8° |
| S1 | C10 | C9 | C8 | 179.1° | 179.8° |
| S1 | C10 | C9 | HC9 | 0.9° | 0.2° |
| S3 | C7 | C8 | HC7 | 180.0° | 180.0° |
| S3 | C7 | C8 | C9 | 0.1° | 0.2° |
| S3 | C7 | C8 | S2 | 178.6° | 180.0° |
| C7 | S3 | C10 | C9 | 0.3° | 0.2° |
| C10 | S3 | C7 | C8 | 0.2° | 0.0° |
| C10 | S3 | C7 | HC7 | 179.8° | 180.0° |
| S3 | C10 | C9 | C8 | 0.3° | 0.4° |
| S3 | C10 | C9 | HC9 | 179.7° | 180.0° |
| C7 | C8 | C9 | S2 | 178.7° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C7 | C8 | C9 | HC9 | 179.9° | 180.0° |
| C7 | C8 | S2 | O6 | 10.4° | 157.3° |
| C7 | C8 | S2 | O5 | 130.8° | 22.6° |
| C7 | C8 | S2 | C11 | 120.5° | 90.0° |
| HC7 | C7 | C8 | C9 | 179.9° | 179.8° |
| HC7 | C7 | C8 | S2 | 1.4° | 0.1° |
| C8 | C9 | C10 | HC9 | 180.0° | 179.6° |
| C9 | C8 | S2 | O6 | 171.0° | 22.8° |
| C9 | C8 | S2 | O5 | 47.8° | 157.6° |
| C9 | C8 | S2 | C11 | 60.9° | 89.8° |
| S2 | C8 | C9 | C10 | 178.8° | 179.7° |
| S2 | C8 | C9 | HC9 | 1.1° | 0.1° |
| C8 | S2 | O6 | O5 | 134.3° | 123.1° |
| C8 | S2 | O6 | C11 | 111.0° | 113.7° |
| C8 | S2 | O5 | C11 | 109.4° | 113.7° |
| C8 | S2 | C11 | C16 | 83.1° | 90.1° |
| C8 | S2 | C11 | C12 | 98.4° | 90.3° |
| O6 | S2 | O5 | C11 | 114.6° | 123.2° |
| O6 | S2 | C11 | C16 | 34.7° | 22.5° |
| O6 | S2 | C11 | C12 | 143.8° | 157.1° |
| O5 | S2 | C11 | C16 | 164.0° | 157.3° |
| O5 | S2 | C11 | C12 | 14.4° | 22.3° |
| S2 | C11 | C16 | C12 | 178.5° | 179.6° |
| S2 | C11 | C16 | C15 | 178.3° | 180.0° |
| S2 | C11 | C16 | HC16 | 1.7° | 0.1° |
| S2 | C11 | C12 | C13 | 178.2° | 179.8° |
| S2 | C11 | C12 | HC12 | 1.7° | 0.3° |
| C11 | C16 | C15 | HC16 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C11 | C16 | C15 | HC15 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 0.2° | 0.5° |
| C16 | C11 | C12 | HC12 | 179.8° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.4° |
| C12 | C11 | C16 | HC16 | 179.8° | 179.8° |
| C11 | C12 | C13 | C14 | 0.1° | 0.4° |
| C11 | C12 | C13 | HC12 | 180.0° | 179.6° |
| C11 | C12 | C13 | HC13 | 179.9° | 179.7° |
| C16 | C15 | C14 | HC15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | HC14 | 179.9° | 180.0° |
| HC16 | C16 | C15 | C14 | 180.0° | 179.9° |
| HC16 | C16 | C15 | HC15 | 0.0° | 0.0° |
| C15 | C14 | C13 | HC14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | HC13 | 179.9° | 180.0° |
| HC15 | C15 | C14 | C13 | 179.8° | 180.0° |
| HC15 | C15 | C14 | HC14 | 0.2° | 0.0° |
| C14 | C13 | C12 | HC13 | 180.0° | 179.9° |
| C14 | C13 | C12 | HC12 | 179.9° | 180.0° |
| HC14 | C14 | C13 | C12 | 179.9° | 179.9° |
| HC14 | C14 | C13 | HC13 | 0.1° | 0.0° |
| HC13 | C13 | C12 | HC12 | 0.1° | 0.1° |
