# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:36:24 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2sc(NC(=O)[C@@H](C)N)nc2C(C)=O
#
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
 G5W  G5W  (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide  ligand  39  22  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G5W
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
 G5W  N    N  NH2   0  -0.779  -6.4488  -0.6039  -0.8075
 G5W  CA   C  CH1   0  -0.250  -5.3046  -1.2151  -0.1637
 G5W  C    C  C     0   0.548  -4.1532  -0.2201  -0.1623
 G5W  O    O  O     0  -0.420  -4.3130   0.9759  -0.1122
 G5W  CB   C  CH3   0  -0.665  -5.5486  -1.6773   1.2788
 G5W  CAB  C  CH3   0  -0.767  -0.8128   3.6887   0.9033
 G5W  CAO  C  C     0   0.323   0.2744   2.6695   0.7186
 G5W  CAR  C  CR6   0   0.087   2.1408   0.2474  -0.3086
 G5W  CAS  C  CR5   0   0.296  -1.6986  -0.1911  -0.0888
 G5W  CAT  C  CR5   0   0.252  -0.1520   1.3254   0.2569
 G5W  CAU  C  CR5   0  -0.259   0.6855   0.3145  -0.1298
 G5W  NAK  N  N     0  -0.401  -1.4878   1.0249   0.2695
 G5W  NAL  N  NH1   0  -0.721  -2.9158  -0.8226  -0.1724
 G5W  OAE  O  O     0  -0.384   1.4413   2.9148   0.9338
 G5W  SAN  S  S2    0   0.256  -0.2608  -1.0798  -0.4992
 G5W  H1   H  HNH2  0   0.356  -7.1917  -1.2886  -0.8698
 G5W  H2   H  HNH2  0   0.345  -6.8082   0.1449  -0.2273
 G5W  H4   H  HCH1  0   0.268  -5.0153  -2.0851  -0.7604
 G5W  H5   H  HCH3  0   0.249  -6.3472  -2.4187   1.2955
 G5W  H6   H  HCH3  0   0.234  -4.6642  -2.1313   1.7273
 G5W  H7   H  HCH3  0   0.234  -5.8534  -0.8359   1.9038
 G5W  H8   H  HCH3  0   0.267  -1.5911   3.3163   1.5687
 G5W  H9   H  HCH3  0   0.258  -0.4023   4.6137   1.3015
 G5W  H10  H  HCH3  0   0.267  -1.2973   3.8938  -0.0534
 G5W  H14  H  HNH1  0   0.432  -2.8983  -1.8242  -0.2965
 G5W  C1   C  CR16  0  -0.393   2.8626  -0.7464   0.3378
 G5W  C2   C  CR6   0   0.403   4.2398  -0.8658   0.1395
 G5W  C3   C  CR16  0  -0.387   4.8888   0.0156  -0.7196
 G5W  C4   C  CR16  0  -0.233   4.1527   1.0027  -1.3684
 G5W  C5   C  CR16  0  -0.292   2.7905   1.1288  -1.1751
 G5W  O1   O  O2    0  -0.471   4.8473  -1.8568   0.8164
 G5W  C7   C  CH3   0  -0.438   6.2385  -2.0407   0.6408
 G5W  H3   H  HCR6  0   0.267   2.3671  -1.4329   1.0146
 G5W  H11  H  HCR6  0   0.283   5.9528  -0.0511  -0.9013
 G5W  H12  H  HCR6  0   0.264   4.6636   1.6787  -2.0415
 G5W  H13  H  HCR6  0   0.252   2.2302   1.8917  -1.6974
 G5W  H15  H  HCH3  0   0.230   6.4929  -2.2625  -0.3987
 G5W  H16  H  HCH3  0   0.230   6.8099  -1.1675   0.9654
 G5W  H17  H  HCH3  0   0.261   6.5177  -2.8902   1.2590

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
 G5W  CAR  CAU  single    1.468  0.020  1.468
 G5W  CAB  CAO  single    1.502  0.020  1.502
 G5W  CAU  SAN  aromatic  1.725  0.020  1.725
 G5W  CAU  CAT  aromatic  1.369  0.020  1.369
 G5W  CAO  CAT  single    1.484  0.020  1.484
 G5W  CAO  OAE  double    1.212  0.020  1.212
 G5W  SAN  CAS  aromatic  1.739  0.020  1.739
 G5W  CAT  NAK  aromatic  1.369  0.020  1.369
 G5W  O    C    double    1.208  0.020  1.208
 G5W  NAK  CAS  aromatic  1.285  0.020  1.285
 G5W  CAS  NAL  single    1.374  0.020  1.374
 G5W  CB   CA   single    1.534  0.020  1.534
 G5W  C    NAL  single    1.376  0.020  1.376
 G5W  C    CA   single    1.522  0.020  1.522
 G5W  CA   N    single    1.448  0.020  1.448
 G5W  N    H1   single    0.890  0.020  1.040
 G5W  N    H2   single    0.890  0.020  1.040
 G5W  CA   H4   single    0.970  0.020  1.090
 G5W  CB   H5   single    0.970  0.020  1.090
 G5W  CB   H6   single    0.970  0.020  1.090
 G5W  CB   H7   single    0.970  0.020  1.090
 G5W  CAB  H8   single    0.970  0.020  1.090
 G5W  CAB  H9   single    0.970  0.020  1.090
 G5W  CAB  H10  single    0.970  0.020  1.090
 G5W  NAL  H14  single    0.860  0.020  1.020
 G5W  CAR  C1   aromatic  1.388  0.020  1.388
 G5W  C1   C2   aromatic  1.396  0.020  1.396
 G5W  C2   C3   aromatic  1.391  0.020  1.391
 G5W  C3   C4   aromatic  1.392  0.020  1.392
 G5W  C4   C5   aromatic  1.382  0.020  1.382
 G5W  C5   CAR  aromatic  1.396  0.020  1.396
 G5W  C2   O1   single    1.345  0.020  1.345
 G5W  O1   C7   single    1.414  0.020  1.414
 G5W  C1   H3   single    0.930  0.020  1.080
 G5W  C3   H11  single    0.930  0.020  1.080
 G5W  C4   H12  single    0.930  0.020  1.080
 G5W  C5   H13  single    0.930  0.020  1.080
 G5W  C7   H15  single    0.970  0.020  1.090
 G5W  C7   H16  single    0.970  0.020  1.090
 G5W  C7   H17  single    0.970  0.020  1.090

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
 G5W  H2   N    H1   105.95  3.000
 G5W  H2   N    CA   109.73  3.000
 G5W  H1   N    CA   108.76  3.000
 G5W  H4   CA   CB   108.38  3.000
 G5W  H4   CA   C    108.69  3.000
 G5W  CB   CA   C    108.44  3.000
 G5W  H4   CA   N    107.59  3.000
 G5W  C    CA   N    108.80  3.000
 G5W  CB   CA   N    114.80  3.000
 G5W  NAL  C    O    123.56  3.000
 G5W  NAL  C    CA   113.20  3.000
 G5W  O    C    CA   123.20  3.000
 G5W  H7   CB   H6   108.18  3.000
 G5W  H7   CB   H5   108.11  3.000
 G5W  H6   CB   H5   107.74  3.000
 G5W  H7   CB   CA   110.52  3.000
 G5W  H6   CB   CA   112.53  3.000
 G5W  H5   CB   CA   109.62  3.000
 G5W  H10  CAB  H9   109.17  3.000
 G5W  H10  CAB  H8   106.40  3.000
 G5W  H9   CAB  H8   109.68  3.000
 G5W  H10  CAB  CAO  109.94  3.000
 G5W  H9   CAB  CAO  110.43  3.000
 G5W  H8   CAB  CAO  111.12  3.000
 G5W  OAE  CAO  CAT  121.03  3.000
 G5W  OAE  CAO  CAB  122.54  3.000
 G5W  CAT  CAO  CAB  116.43  3.000
 G5W  C5   CAR  C1   119.93  3.000
 G5W  C5   CAR  CAU  120.54  3.000
 G5W  C1   CAR  CAU  119.44  3.000
 G5W  SAN  CAS  NAL  118.89  3.000
 G5W  NAL  CAS  NAK  126.67  3.000
 G5W  SAN  CAS  NAK  114.43  3.000
 G5W  NAK  CAT  CAU  115.95  3.000
 G5W  NAK  CAT  CAO  118.45  3.000
 G5W  CAU  CAT  CAO  125.53  3.000
 G5W  SAN  CAU  CAT  108.77  3.000
 G5W  CAT  CAU  CAR  132.45  3.000
 G5W  SAN  CAU  CAR  118.74  3.000
 G5W  CAT  NAK  CAS  111.42  3.000
 G5W  H14  NAL  CAS  116.63  3.000
 G5W  H14  NAL  C    116.80  3.000
 G5W  CAS  NAL  C    126.50  3.000
 G5W  CAU  SAN  CAS   89.43  3.000
 G5W  H3   C1   C2   119.03  3.000
 G5W  H3   C1   CAR  120.44  3.000
 G5W  C2   C1   CAR  120.52  3.000
 G5W  O1   C2   C3   124.52  3.000
 G5W  O1   C2   C1   115.91  3.000
 G5W  C3   C2   C1   119.57  3.000
 G5W  H11  C3   C4   119.06  3.000
 G5W  H11  C3   C2   121.57  3.000
 G5W  C4   C3   C2   119.36  3.000
 G5W  H12  C4   C5   119.71  3.000
 G5W  H12  C4   C3   118.90  3.000
 G5W  C5   C4   C3   121.39  3.000
 G5W  H13  C5   C4   120.51  3.000
 G5W  H13  C5   CAR  120.27  3.000
 G5W  C4   C5   CAR  119.21  3.000
 G5W  C7   O1   C2   118.53  3.000
 G5W  H17  C7   H16  108.73  3.000
 G5W  H17  C7   H15  108.81  3.000
 G5W  H16  C7   H15  108.84  3.000
 G5W  H17  C7   O1   106.47  3.000
 G5W  H16  C7   O1   111.94  3.000
 G5W  H15  C7   O1   111.93  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
 G5W  CONST_01  CAS  SAN  CAU  CAR  180.00   0.0  0
 G5W  CONST_02  NAK  CAT  CAU  CAR  180.00   0.0  0
 G5W  CONST_03  C3   C2   C1   CAR    0.00   0.0  0
 G5W  CONST_04  C3   C4   C5   CAR    0.00   0.0  0
 G5W  CONST_05  CAT  CAU  SAN  CAS    0.00   0.0  0
 G5W  CONST_06  CAU  CAT  NAK  CAS    0.00   0.0  0
 G5W  CONST_09  SAN  CAS  NAK  CAT    0.00   0.0  0
 G5W  CONST_10  C2   C1   CAR  CAU  180.00   0.0  0
 G5W  CONST_11  C4   C5   CAR  CAU  180.00   0.0  0
 G5W  CONST_12  NAK  CAS  SAN  CAU    0.00   0.0  0
 G5W  CONST_13  SAN  CAU  CAT  NAK    0.00   0.0  0
 G5W  CONST_16  C4   C5   CAR  C1     0.00   0.0  0
 G5W  CONST_17  C4   C3   C2   C1     0.00   0.0  0
 G5W  CONST_18  C5   CAR  C1   C2     0.00   0.0  0
 G5W  CONST_19  C5   C4   C3   C2     0.00   0.0  0
 G5W  CONST_20  CAR  CAU  CAT  CAO    0.00   0.0  0
 G5W  CONST_21  SAN  CAU  CAT  CAO  180.00   0.0  0
 G5W  CONST_22  CAS  NAK  CAT  CAO  180.00   0.0  0
 G5W  CONST_23  O1   C2   C1   CAR  180.00   0.0  0
 G5W  CONST_24  NAL  CAS  NAK  CAT  180.00   0.0  0
 G5W  CONST_25  NAL  CAS  SAN  CAU  180.00   0.0  0
 G5W  CONST_26  O1   C2   C3   C4   180.00   0.0  0
 G5W  CONST_27  H12  C4   C5   CAR  180.00   0.0  0
 G5W  CONST_28  H3   C1   CAR  CAU    0.00   0.0  0
 G5W  CONST_29  H13  C5   CAR  CAU    0.00   0.0  0
 G5W  CONST_30  H11  C3   C2   C1   180.00   0.0  0
 G5W  CONST_31  SAN  CAS  NAL  C    180.00   0.0  0
 G5W  CONST_32  NAK  CAS  NAL  C      0.00   0.0  0
 G5W  CONST_33  H14  NAL  CAS  NAK  180.00   0.0  0
 G5W  CONST_34  CAS  NAL  C    CA   180.00   0.0  0
 G5W  CONST_35  CAS  NAL  C    O      0.00   0.0  0
 G5W  Var_01    CAU  CAT  CAO  CAB  171.40  30.0  2
 G5W  Var_02    H8   CAB  CAO  CAT   54.49  30.0  3
 G5W  Var_03    H15  C7   O1   C2   -60.43  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G5W  chir_01  CA  CB  C  N  positiv

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
 G5W  plan-1  CAO  0.020
 G5W  plan-1  CAR  0.020
 G5W  plan-1  CAS  0.020
 G5W  plan-1  CAT  0.020
 G5W  plan-1  CAU  0.020
 G5W  plan-1  NAK  0.020
 G5W  plan-1  NAL  0.020
 G5W  plan-1  SAN  0.020
 G5W  plan-2  CAR  0.020
 G5W  plan-2  CAU  0.020
 G5W  plan-2  C1   0.020
 G5W  plan-2  C2   0.020
 G5W  plan-2  C3   0.020
 G5W  plan-2  C4   0.020
 G5W  plan-2  C5   0.020
 G5W  plan-2  O1   0.020
 G5W  plan-2  H3   0.020
 G5W  plan-2  H11  0.020
 G5W  plan-2  H12  0.020
 G5W  plan-2  H13  0.020
 G5W  plan-3  CA   0.020
 G5W  plan-3  C    0.020
 G5W  plan-3  O    0.020
 G5W  plan-3  CAS  0.020
 G5W  plan-3  NAL  0.020
 G5W  plan-3  H14  0.020
 G5W  plan-4  CAB  0.020
 G5W  plan-4  CAO  0.020
 G5W  plan-4  CAT  0.020
 G5W  plan-4  OAE  0.020

