Dipole vector (in atomic units): 61.23 -26.17 -0.52
Mass Moments vector: 385.94 290.09 286.98
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| show whole-molecule | ChainID = A | Spherical | THE CRYSTAL STRUCTURE OF THE BET3-TRS33-BET5-TRS23 COMP | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1254. | 159. | 187.22 | 16. | 24. | -7. | 320. | 1766. | -0.0056 | 0.2551 |
| No.Dev.Units | -0.44 | -0.44 | -0.50 | -0.52 | -0.20 | -0.49 | -0.53 | -0.21 | -0.73 | -0.40 |
| Dipole vector (in atomic units): 61.23 -26.17 -0.52 Mass Moments vector: 385.94 290.09 286.98
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|
| show whole-molecule | ChainID = B | Spherical | THE CRYSTAL STRUCTURE OF THE BET3-TRS33-BET5-TRS23 COMP | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1179. | 153. | 175.62 | 12. | 17. | -4. | 370. | 355. | -0.0034 | 0.3138 |
| No.Dev.Units | -0.50 | -0.48 | -0.57 | -0.76 | -0.55 | -0.10 | -0.41 | -0.63 | -0.35 | -0.20 |
| Dipole vector (in atomic units): -0.48 -20.77 -74.17 Mass Moments vector: 285.05 269.25 351.90
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|
| show whole-molecule | ChainID = C | Spherical | THE CRYSTAL STRUCTURE OF THE BET3-TRS33-BET5-TRS23 COMP | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1162. | 142. | 169.87 | 18. | 13. | 5. | 226. | 394. | 0.0043 | 0.1941 |
| No.Dev.Units | -0.52 | -0.56 | -0.61 | -0.40 | -0.76 | 1.08 | -0.76 | -0.62 | 1.00 | -0.62 |
| Dipole vector (in atomic units): 33.00 -33.30 2.60 Mass Moments vector: 316.25 278.61 286.47
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| show whole-molecule | ChainID = D | Elongated | THE CRYSTAL STRUCTURE OF THE BET3-TRS33-BET5-TRS23 COMP | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1652. | 211. | 289.41 | 21. | 25. | -3. | 132. | 1599. | -0.0018 | 0.0797 |
| No.Dev.Units | -0.10 | -0.09 | 0.18 | -0.22 | -0.15 | 0.03 | -0.98 | -0.26 | -0.07 | -1.03 |
| Dipole vector (in atomic units): 24.16 -1.91 -12.82 Mass Moments vector: 427.62 660.64 366.78
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