XBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S11 | doub | 1.42Å | 1.51Å | |
| O14 | S11 | doub | 1.42Å | 1.51Å | |
| S11 | C09 | sing | 1.76Å | 1.82Å | |
| S11 | O13 | sing | 1.52Å | 1.51Å | |
| O16 | S15 | doub | 1.42Å | 1.51Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| O17 | S15 | doub | 1.42Å | 1.51Å | |
| C08 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C05 | doub | 1.41Å | 1.40Å | Aromatic |
| S15 | C04 | sing | 1.76Å | 1.82Å | |
| S15 | O18 | sing | 1.52Å | 1.51Å | |
| C07 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.42Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | C01 | sing | 1.41Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| O22 | S19 | doub | 1.42Å | 1.51Å | |
| C01 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | S19 | sing | 1.76Å | 1.81Å | |
| S19 | O21 | doub | 1.42Å | 1.51Å | |
| S19 | O20 | sing | 1.52Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| O13 | H6 | sing | 0.97Å | 0.95Å | |
| O18 | H7 | sing | 0.97Å | 0.95Å | |
| O20 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S11 | O14 | 102.1° | 123.2° |
| O12 | S11 | C09 | 111.0° | 106.4° |
| O12 | S11 | O13 | 109.9° | 106.4° |
| O14 | S11 | C09 | 111.9° | 106.4° |
| O14 | S11 | O13 | 111.9° | 106.4° |
| C09 | S11 | O13 | 109.8° | 107.2° |
| S11 | C09 | C08 | 121.4° | 119.5° |
| S11 | C09 | C10 | 118.5° | 119.5° |
| S11 | O13 | H6 | 109.5° | 114.0° |
| O16 | S15 | O17 | 100.5° | 123.1° |
| O16 | S15 | C04 | 114.8° | 106.4° |
| O16 | S15 | O18 | 111.0° | 106.4° |
| C08 | C09 | C10 | 120.1° | 121.0° |
| C09 | C08 | C07 | 119.6° | 121.0° |
| C09 | C08 | H5 | 120.2° | 119.5° |
| C09 | C10 | C05 | 120.6° | 119.7° |
| C09 | C10 | H1 | 119.7° | 120.2° |
| O17 | S15 | C04 | 107.5° | 106.4° |
| O17 | S15 | O18 | 112.0° | 106.4° |
| C08 | C07 | C06 | 120.1° | 119.7° |
| C08 | C07 | H4 | 119.9° | 120.2° |
| C07 | C08 | H5 | 120.2° | 119.5° |
| C10 | C05 | C06 | 119.7° | 119.3° |
| C10 | C05 | C04 | 120.3° | 121.3° |
| C05 | C10 | H1 | 119.7° | 120.2° |
| C04 | S15 | O18 | 110.6° | 107.3° |
| S15 | C04 | C05 | 123.0° | 120.2° |
| S15 | C04 | C03 | 117.2° | 120.2° |
| S15 | O18 | H7 | 109.5° | 114.0° |
| C07 | C06 | C05 | 119.9° | 119.4° |
| C07 | C06 | C01 | 120.0° | 121.3° |
| C06 | C07 | H4 | 119.9° | 120.2° |
| C06 | C05 | C04 | 120.0° | 119.4° |
| C05 | C06 | C01 | 120.1° | 119.3° |
| C05 | C04 | C03 | 119.8° | 119.6° |
| C06 | C01 | C02 | 119.4° | 119.6° |
| C06 | C01 | H2 | 120.3° | 120.1° |
| C04 | C03 | C02 | 120.4° | 121.0° |
| C04 | C03 | H3 | 119.8° | 119.4° |
| O22 | S19 | C02 | 111.3° | 106.5° |
| O22 | S19 | O21 | 101.7° | 123.1° |
| O22 | S19 | O20 | 112.1° | 106.4° |
| C01 | C02 | C03 | 120.4° | 121.0° |
| C01 | C02 | S19 | 121.5° | 119.5° |
| C02 | C01 | H2 | 120.2° | 120.2° |
| C03 | C02 | S19 | 118.2° | 119.5° |
| C02 | C03 | H3 | 119.8° | 119.5° |
| C02 | S19 | O21 | 109.6° | 106.4° |
| C02 | S19 | O20 | 110.7° | 107.2° |
| O21 | S19 | O20 | 111.1° | 106.4° |
| S19 | O20 | H8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S11 | O14 | C09 | 118.8° | 122.9° |
| O12 | S11 | O14 | O13 | 117.5° | 123.0° |
| O12 | S11 | C09 | O13 | 121.7° | 113.5° |
| O12 | S11 | C09 | C08 | 134.3° | 23.5° |
| O12 | S11 | C09 | C10 | 45.9° | 155.9° |
| O12 | S11 | O13 | H6 | 0.0° | 66.5° |
| O14 | S11 | C09 | O13 | 124.9° | 113.5° |
| O14 | S11 | C09 | C08 | 20.9° | 156.5° |
| O14 | S11 | C09 | C10 | 159.3° | 23.0° |
| O14 | S11 | O13 | H6 | 112.7° | 66.4° |
| S11 | C09 | C08 | C10 | 179.8° | 179.5° |
| S11 | C09 | C08 | C07 | 180.0° | 180.0° |
| S11 | C09 | C10 | C05 | 180.0° | 180.0° |
| S11 | C09 | C10 | H1 | 0.0° | 0.3° |
| S11 | C09 | C08 | H5 | 0.0° | 0.2° |
| C09 | S11 | O13 | H6 | 122.4° | 180.0° |
| O13 | S11 | C09 | C08 | 104.0° | 90.0° |
| O13 | S11 | C09 | C10 | 75.8° | 90.6° |
| O16 | S15 | O17 | C04 | 120.4° | 123.0° |
| O16 | S15 | O17 | O18 | 118.0° | 122.9° |
| O16 | S15 | C04 | O18 | 126.5° | 113.6° |
| O16 | S15 | C04 | C05 | 23.7° | 96.5° |
| O16 | S15 | C04 | C03 | 155.8° | 83.6° |
| O16 | S15 | O18 | H7 | 0.0° | 66.4° |
| C09 | C08 | C07 | H5 | 180.0° | 179.8° |
| C08 | C09 | C10 | C05 | 0.2° | 0.5° |
| C09 | C08 | C07 | C06 | 0.2° | 0.3° |
| C08 | C09 | C10 | H1 | 179.8° | 179.7° |
| C09 | C08 | C07 | H4 | 179.9° | 179.8° |
| C10 | C09 | C08 | C07 | 0.2° | 0.5° |
| C09 | C10 | C05 | H1 | 180.0° | 179.8° |
| C09 | C10 | C05 | C06 | 0.2° | 0.2° |
| C09 | C10 | C05 | C04 | 180.0° | 179.8° |
| C10 | C09 | C08 | H5 | 179.8° | 179.7° |
| O17 | S15 | C04 | O18 | 122.6° | 113.5° |
| O17 | S15 | C04 | C05 | 134.6° | 36.4° |
| O17 | S15 | C04 | C03 | 44.9° | 143.5° |
| O17 | S15 | O18 | H7 | 111.5° | 66.5° |
| C08 | C07 | C06 | H4 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | C01 | 179.9° | 180.0° |
| C10 | C05 | C04 | S15 | 0.3° | 0.0° |
| C10 | C05 | C06 | C07 | 0.1° | 0.0° |
| C10 | C05 | C06 | C04 | 179.8° | 180.0° |
| C10 | C05 | C06 | C01 | 179.9° | 180.0° |
| C10 | C05 | C04 | C03 | 179.9° | 180.0° |
| S15 | C04 | C05 | C06 | 179.9° | 180.0° |
| S15 | C04 | C05 | C03 | 179.5° | 180.0° |
| S15 | C04 | C03 | C02 | 180.0° | 180.0° |
| S15 | C04 | C03 | H3 | 0.0° | 0.0° |
| C04 | S15 | O18 | H7 | 128.6° | 180.0° |
| O18 | S15 | C04 | C05 | 102.8° | 149.9° |
| O18 | S15 | C04 | C03 | 77.6° | 30.0° |
| C07 | C06 | C05 | C01 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C07 | C06 | C01 | C02 | 180.0° | 180.0° |
| C07 | C06 | C01 | H2 | 0.0° | 0.0° |
| C06 | C07 | C08 | H5 | 179.9° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C01 | C02 | 0.2° | 0.0° |
| C06 | C05 | C10 | H1 | 179.8° | 180.0° |
| C05 | C06 | C01 | H2 | 179.8° | 180.0° |
| C05 | C06 | C07 | H4 | 179.9° | 180.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C10 | H1 | 0.0° | 0.0° |
| C05 | C04 | C03 | H3 | 179.6° | 179.9° |
| C06 | C01 | C02 | H2 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | S19 | 179.9° | 180.0° |
| C01 | C06 | C07 | H4 | 0.1° | 0.0° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | S19 | 179.8° | 180.0° |
| O22 | S19 | C02 | C01 | 81.1° | 23.5° |
| O22 | S19 | C02 | C03 | 98.7° | 156.4° |
| O22 | S19 | C02 | O21 | 111.7° | 132.9° |
| O22 | S19 | C02 | O20 | 125.4° | 113.6° |
| O22 | S19 | O21 | O20 | 119.4° | 122.9° |
| O22 | S19 | O20 | H8 | 112.9° | 66.4° |
| C01 | C02 | C03 | S19 | 179.8° | 180.0° |
| C01 | C02 | S19 | O21 | 167.2° | 156.5° |
| C01 | C02 | S19 | O20 | 44.3° | 90.0° |
| C01 | C02 | C03 | H3 | 179.6° | 179.9° |
| C03 | C02 | S19 | O21 | 13.0° | 23.5° |
| C03 | C02 | S19 | O20 | 135.9° | 90.0° |
| C03 | C02 | C01 | H2 | 179.7° | 180.0° |
| C02 | S19 | O21 | O20 | 122.7° | 114.1° |
| S19 | C02 | C01 | H2 | 0.1° | 0.0° |
| S19 | C02 | C03 | H3 | 0.2° | 0.0° |
| C02 | S19 | O20 | H8 | 122.1° | 180.0° |
| O21 | S19 | O20 | H8 | 0.0° | 66.5° |
| H4 | C07 | C08 | H5 | 0.1° | 0.0° |
