# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:30:44 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)c3sccc3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 3G8  3G8  7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one  ligand  40  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3G8
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 3G8  CAA  C  CH3   0  -0.656   6.0965  -1.1836   1.7399
 3G8  CAL  C  CH2   0  -0.347   5.7804  -0.7483   0.3170
 3G8  NAW  N  NT    0  -0.489   4.6557   0.1707   0.2347
 3G8  CAM  C  CH2   0  -0.348   4.9908   1.5843   0.2904
 3G8  CAB  C  CH3   0  -0.658   5.2669   2.1877  -1.0790
 3G8  CAQ  C  CR6   0   0.436   3.3861  -0.2587   0.0844
 3G8  CAJ  C  CR16  0  -0.466   2.3284   0.6471  -0.1464
 3G8  CAH  C  CR16  0  -0.349   3.0640  -1.6464   0.1543
 3G8  CAI  C  CR16  0  -0.291   1.7778  -2.0810   0.0010
 3G8  CAU  C  CR66  0  -0.024   0.7211  -1.1833  -0.2294
 3G8  CAK  C  CR16  0  -0.138  -0.6286  -1.5522  -0.3899
 3G8  CAV  C  CR66  0   0.431   1.0441   0.1784  -0.2954
 3G8  OAN  O  O     0  -0.469   0.0729   1.0887  -0.5324
 3G8  CAT  C  CR6   0   0.553  -1.2428   0.7789  -0.7001
 3G8  OAD  O  O     0  -0.420  -1.9835   1.6903  -0.9754
 3G8  CAS  C  CR6   0  -0.358  -1.6043  -0.6155  -0.5681
 3G8  CAP  C  C     0   0.374  -3.0112  -1.0501  -0.7449
 3G8  OAC  O  O     0  -0.391  -3.2742  -2.0150  -1.4387
 3G8  CAR  C  CR5   0  -0.289  -4.0738  -0.3558  -0.0126
 3G8  SAO  S  S2    0   0.261  -3.7719   0.6156   1.3780
 3G8  CAF  C  CR15  0  -0.447  -5.4350   0.8808   1.6237
 3G8  CAE  C  CR15  0  -0.179  -6.2005   0.2596   0.6762
 3G8  CAG  C  CR15  0  -0.187  -5.4207  -0.4597  -0.2543
 3G8  H1   H  HCH3  0   0.233   6.3592  -0.3287   2.3645
 3G8  H2   H  HCH3  0   0.231   5.2501  -1.6909   2.2028
 3G8  H3   H  HCH3  0   0.237   6.9436  -1.8695   1.7431
 3G8  H4   H  HCH2  0   0.267   6.6454  -0.2423  -0.1146
 3G8  H5   H  HCH2  0   0.257   5.6014  -1.6123  -0.3231
 3G8  H6   H  HCH2  0   0.258   4.2002   2.1323   0.8036
 3G8  H7   H  HCH2  0   0.268   5.8740   1.6840   0.9234
 3G8  H8   H  HCH3  0   0.238   5.5351   3.2394  -0.9786
 3G8  H9   H  HCH3  0   0.232   6.0961   1.6780  -1.5718
 3G8  H10  H  HCH3  0   0.233   4.3957   2.1227  -1.7306
 3G8  H11  H  HCR6  0   0.288   2.4976   1.7107  -0.2335
 3G8  H12  H  HCR6  0   0.279   3.8310  -2.3813   0.3462
 3G8  H13  H  HCR6  0   0.273   1.5632  -3.1404   0.0660
 3G8  H14  H  HCR6  0   0.293  -0.8916  -2.6031  -0.3439
 3G8  H15  H  HCR5  0   0.308  -5.7719   1.4798   2.4560
 3G8  H16  H  HCR5  0   0.276  -7.2790   0.3126   0.6531
 3G8  H17  H  HCR5  0   0.278  -5.8309  -1.0246  -1.0791

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 3G8  CAA  CAL  single    1.521  0.020  1.521
 3G8  CAL  NAW  single    1.455  0.020  1.455
 3G8  NAW  CAM  single    1.454  0.020  1.454
 3G8  NAW  CAQ  single    1.349  0.020  1.349
 3G8  CAM  CAB  single    1.522  0.020  1.522
 3G8  CAH  CAQ  aromatic  1.426  0.020  1.426
 3G8  CAH  CAI  aromatic  1.366  0.020  1.366
 3G8  CAQ  CAJ  aromatic  1.412  0.020  1.412
 3G8  CAI  CAU  aromatic  1.406  0.020  1.406
 3G8  CAJ  CAV  aromatic  1.375  0.020  1.375
 3G8  CAU  CAV  aromatic  1.401  0.020  1.401
 3G8  CAU  CAK  single    1.408  0.020  1.408
 3G8  CAV  OAN  single    1.352  0.020  1.352
 3G8  CAK  CAS  double    1.364  0.020  1.364
 3G8  OAN  CAT  single    1.362  0.020  1.362
 3G8  CAS  CAT  single    1.447  0.020  1.447
 3G8  CAS  CAP  single    1.483  0.020  1.483
 3G8  CAT  OAD  double    1.206  0.020  1.206
 3G8  CAG  CAE  aromatic  1.411  0.020  1.411
 3G8  CAG  CAR  aromatic  1.372  0.020  1.372
 3G8  CAE  CAF  aromatic  1.367  0.020  1.367
 3G8  CAR  CAP  single    1.465  0.020  1.465
 3G8  CAR  SAO  aromatic  1.723  0.020  1.723
 3G8  CAP  OAC  double    1.217  0.020  1.217
 3G8  CAF  SAO  aromatic  1.702  0.020  1.702
 3G8  CAA  H1   single    0.970  0.020  1.090
 3G8  CAA  H2   single    0.970  0.020  1.090
 3G8  CAA  H3   single    0.970  0.020  1.090
 3G8  CAL  H4   single    0.970  0.020  1.090
 3G8  CAL  H5   single    0.970  0.020  1.090
 3G8  CAM  H6   single    0.970  0.020  1.090
 3G8  CAM  H7   single    0.970  0.020  1.090
 3G8  CAB  H8   single    0.970  0.020  1.090
 3G8  CAB  H9   single    0.970  0.020  1.090
 3G8  CAB  H10  single    0.970  0.020  1.090
 3G8  CAJ  H11  single    0.930  0.020  1.080
 3G8  CAH  H12  single    0.930  0.020  1.080
 3G8  CAI  H13  single    0.930  0.020  1.080
 3G8  CAK  H14  single    0.930  0.020  1.080
 3G8  CAF  H15  single    0.930  0.020  1.080
 3G8  CAE  H16  single    0.930  0.020  1.080
 3G8  CAG  H17  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3G8  H3   CAA  H2   108.02  3.000
 3G8  H3   CAA  H1   107.72  3.000
 3G8  H2   CAA  H1   107.98  3.000
 3G8  H3   CAA  CAL  110.14  3.000
 3G8  H2   CAA  CAL  111.65  3.000
 3G8  H1   CAA  CAL  111.18  3.000
 3G8  H5   CAL  H4   105.39  3.000
 3G8  H5   CAL  NAW  109.91  3.000
 3G8  H4   CAL  NAW  107.31  3.000
 3G8  H5   CAL  CAA  110.89  3.000
 3G8  H4   CAL  CAA  109.75  3.000
 3G8  NAW  CAL  CAA  113.22  3.000
 3G8  CAQ  NAW  CAM  122.06  3.000
 3G8  CAQ  NAW  CAL  122.21  3.000
 3G8  CAM  NAW  CAL  115.72  3.000
 3G8  H7   CAM  H6   105.54  3.000
 3G8  H7   CAM  CAB  109.81  3.000
 3G8  H6   CAM  CAB  110.85  3.000
 3G8  H7   CAM  NAW  107.31  3.000
 3G8  H6   CAM  NAW  109.85  3.000
 3G8  CAB  CAM  NAW  113.14  3.000
 3G8  H10  CAB  H9   108.04  3.000
 3G8  H10  CAB  H8   108.01  3.000
 3G8  H9   CAB  H8   107.79  3.000
 3G8  H10  CAB  CAM  111.68  3.000
 3G8  H9   CAB  CAM  111.05  3.000
 3G8  H8   CAB  CAM  110.14  3.000
 3G8  CAH  CAQ  CAJ  117.59  3.000
 3G8  CAJ  CAQ  NAW  121.29  3.000
 3G8  CAH  CAQ  NAW  121.12  3.000
 3G8  H11  CAJ  CAV  118.23  3.000
 3G8  H11  CAJ  CAQ  121.83  3.000
 3G8  CAV  CAJ  CAQ  119.92  3.000
 3G8  H12  CAH  CAI  118.19  3.000
 3G8  H12  CAH  CAQ  120.70  3.000
 3G8  CAI  CAH  CAQ  121.10  3.000
 3G8  H13  CAI  CAU  119.06  3.000
 3G8  H13  CAI  CAH  119.40  3.000
 3G8  CAU  CAI  CAH  121.54  3.000
 3G8  CAV  CAU  CAK  118.04  3.000
 3G8  CAK  CAU  CAI  124.88  3.000
 3G8  CAV  CAU  CAI  117.08  3.000
 3G8  H14  CAK  CAS  119.83  3.000
 3G8  H14  CAK  CAU  118.78  3.000
 3G8  CAS  CAK  CAU  121.36  3.000
 3G8  OAN  CAV  CAU  119.81  3.000
 3G8  OAN  CAV  CAJ  117.41  3.000
 3G8  CAU  CAV  CAJ  122.78  3.000
 3G8  CAT  OAN  CAV  124.22  3.000
 3G8  CAS  CAT  OAD  126.57  3.000
 3G8  OAD  CAT  OAN  116.71  3.000
 3G8  CAS  CAT  OAN  116.70  3.000
 3G8  CAP  CAS  CAT  120.57  3.000
 3G8  CAP  CAS  CAK  119.53  3.000
 3G8  CAT  CAS  CAK  119.67  3.000
 3G8  CAR  CAP  OAC  120.25  3.000
 3G8  OAC  CAP  CAS  120.35  3.000
 3G8  CAR  CAP  CAS  119.31  3.000
 3G8  CAG  CAR  SAO  110.90  3.000
 3G8  SAO  CAR  CAP  122.92  3.000
 3G8  CAG  CAR  CAP  126.00  3.000
 3G8  CAF  SAO  CAR   91.90  3.000
 3G8  H15  CAF  CAE  127.72  3.000
 3G8  H15  CAF  SAO  120.18  3.000
 3G8  CAE  CAF  SAO  112.10  3.000
 3G8  H16  CAE  CAG  124.25  3.000
 3G8  H16  CAE  CAF  123.47  3.000
 3G8  CAG  CAE  CAF  112.28  3.000
 3G8  H17  CAG  CAE  124.06  3.000
 3G8  H17  CAG  CAR  123.13  3.000
 3G8  CAE  CAG  CAR  112.80  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 3G8  CONST_01  CAU  CAI  CAH  CAQ     0.00   0.0  0
 3G8  CONST_02  CAU  CAV  CAJ  CAQ     0.00   0.0  0
 3G8  CONST_03  CAI  CAH  CAQ  CAJ     0.00   0.0  0
 3G8  CONST_04  CAI  CAU  CAV  CAJ     0.00   0.0  0
 3G8  CONST_05  CAV  CAJ  CAQ  CAH     0.00   0.0  0
 3G8  CONST_06  CAV  CAU  CAI  CAH     0.00   0.0  0
 3G8  CONST_07  CAF  CAE  CAG  CAR     0.00   0.0  0
 3G8  CONST_08  CAE  CAF  SAO  CAR     0.00   0.0  0
 3G8  CONST_09  CAE  CAG  CAR  SAO     0.00   0.0  0
 3G8  CONST_10  CAG  CAE  CAF  SAO     0.00   0.0  0
 3G8  CONST_11  CAG  CAR  SAO  CAF     0.00   0.0  0
 3G8  CONST_12  CAI  CAH  CAQ  NAW   180.00   0.0  0
 3G8  CONST_13  CAV  CAJ  CAQ  NAW   180.00   0.0  0
 3G8  CONST_14  CAE  CAG  CAR  CAP   180.00   0.0  0
 3G8  CONST_15  CAF  SAO  CAR  CAP   180.00   0.0  0
 3G8  CONST_16  H13  CAI  CAH  CAQ   180.00   0.0  0
 3G8  CONST_17  H12  CAH  CAQ  CAJ   180.00   0.0  0
 3G8  CONST_18  H11  CAJ  CAQ  CAH   180.00   0.0  0
 3G8  CONST_19  H16  CAE  CAG  CAR   180.00   0.0  0
 3G8  CONST_20  H15  CAF  SAO  CAR   180.00   0.0  0
 3G8  CONST_21  H17  CAG  CAR  SAO   180.00   0.0  0
 3G8  CONST_22  CAH  CAQ  NAW  CAL     0.00   0.0  0
 3G8  CONST_23  CAJ  CAQ  NAW  CAL   180.00   0.0  0
 3G8  CONST_24  CAH  CAQ  NAW  CAM   180.00   0.0  0
 3G8  CONST_25  CAJ  CAQ  NAW  CAM     0.00   0.0  0
 3G8  Var_01    CAS  CAK  CAU  CAI   177.86  30.0  1
 3G8  Var_02    CAT  CAS  CAK  CAU     4.89  30.0  1
 3G8  Var_03    OAN  CAT  CAS  CAK    -4.97  30.0  1
 3G8  Var_04    CAS  CAT  OAN  CAV     2.09  30.0  1
 3G8  Var_05    CAR  CAP  CAS  CAK   135.10  30.0  2
 3G8  Var_06    CAG  CAR  CAP  CAS   166.69  30.0  1
 3G8  Var_07    CAQ  NAW  CAL  CAA   -89.90  30.0  3
 3G8  Var_08    H1   CAA  CAL  NAW   -60.72  30.0  3
 3G8  Var_09    H8   CAB  CAM  NAW  -178.67  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 3G8  plan-1  CAP  0.020
 3G8  plan-1  CAR  0.020
 3G8  plan-1  SAO  0.020
 3G8  plan-1  CAF  0.020
 3G8  plan-1  CAE  0.020
 3G8  plan-1  CAG  0.020
 3G8  plan-1  H15  0.020
 3G8  plan-1  H16  0.020
 3G8  plan-1  H17  0.020
 3G8  plan-2  NAW  0.020
 3G8  plan-2  CAQ  0.020
 3G8  plan-2  CAJ  0.020
 3G8  plan-2  CAH  0.020
 3G8  plan-2  CAI  0.020
 3G8  plan-2  CAU  0.020
 3G8  plan-2  CAK  0.020
 3G8  plan-2  CAV  0.020
 3G8  plan-2  OAN  0.020
 3G8  plan-2  H11  0.020
 3G8  plan-2  H12  0.020
 3G8  plan-2  H13  0.020
 3G8  plan-3  CAL  0.020
 3G8  plan-3  NAW  0.020
 3G8  plan-3  CAM  0.020
 3G8  plan-3  CAQ  0.020
 3G8  plan-4  CAS  0.020
 3G8  plan-4  CAP  0.020
 3G8  plan-4  OAC  0.020
 3G8  plan-4  CAR  0.020
 3G8  plan-5  OAN  0.020
 3G8  plan-5  CAT  0.020
 3G8  plan-5  OAD  0.020
 3G8  plan-5  CAS  0.020

