# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:26:52 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Cc1nc(sc1C)c2ccccc2
#
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
 B8E  B8E  'methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate'  ligand  30  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B8E
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
 B8E  CAC  C  CH3   0  -0.423  -4.9747   2.1380   0.7027
 B8E  OAD  O  O2    0  -0.452  -4.2081   1.4200  -0.2655
 B8E  CAE  C  C     0   0.609  -3.1060   0.8153   0.1522
 B8E  OAA  O  O     0  -0.440  -2.7198   0.8339   1.2920
 B8E  CAF  C  CH2   0  -0.707  -2.4144   0.1021  -0.9866
 B8E  CAG  C  CR5   0   0.371  -1.1203  -0.5089  -0.5678
 B8E  NAJ  N  N     0  -0.401   0.0018   0.2671  -0.5571
 B8E  CAH  C  CR5   0  -0.267  -0.9449  -1.8020  -0.1724
 B8E  CAB  C  CH3   0  -0.717  -1.9415  -2.9005  -0.0451
 B8E  SAI  S  S2    0   0.232   0.7118  -2.0410   0.2320
 B8E  CAK  C  CR5   0   0.009   1.0474  -0.3882  -0.1642
 B8E  CAL  C  CR6   0   0.097   2.3868   0.1899  -0.0564
 B8E  CAM  C  CR16  0  -0.323   3.5030  -0.5969   0.2296
 B8E  CAN  C  CR16  0  -0.236   4.7614  -0.0239   0.3279
 B8E  CAQ  C  CR16  0  -0.259   4.9240   1.3420   0.1383
 B8E  CAP  C  CR16  0  -0.237   3.8173   2.1319  -0.1493
 B8E  CAO  C  CR16  0  -0.288   2.5581   1.5632  -0.2461
 B8E  H1   H  HCH3  0   0.253  -5.8276   2.5432   0.1666
 B8E  H2   H  HCH3  0   0.240  -5.3269   1.4835   1.4993
 B8E  H3   H  HCH3  0   0.240  -4.3992   2.9553   1.1364
 B8E  H4   H  HCH2  0   0.306  -3.0988  -0.6473  -1.3921
 B8E  H5   H  HCH2  0   0.307  -2.2444   0.8187  -1.7942
 B8E  H6   H  HCH3  0   0.262  -1.6227  -3.7974  -0.5761
 B8E  H7   H  HCH3  0   0.263  -2.1019  -3.1744   0.9983
 B8E  H8   H  HCH3  0   0.257  -2.9010  -2.5932  -0.4563
 B8E  H9   H  HCR6  0   0.255   3.4036  -1.6669   0.3708
 B8E  H10  H  HCR6  0   0.264   5.6167  -0.6482   0.5499
 B8E  H11  H  HCR6  0   0.263   5.9070   1.7882   0.2146
 B8E  H12  H  HCR6  0   0.263   3.9354   3.1975  -0.2964
 B8E  H13  H  HCR6  0   0.259   1.6989   2.1832  -0.4644

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
 B8E  CAQ  CAN  aromatic  1.389  0.020  1.389
 B8E  CAQ  CAP  aromatic  1.390  0.020  1.390
 B8E  CAN  CAM  aromatic  1.386  0.020  1.386
 B8E  CAP  CAO  aromatic  1.385  0.020  1.385
 B8E  CAM  CAL  aromatic  1.395  0.020  1.395
 B8E  CAO  CAL  aromatic  1.397  0.020  1.397
 B8E  CAL  CAK  single    1.463  0.020  1.463
 B8E  CAK  SAI  aromatic  1.732  0.020  1.732
 B8E  CAK  NAJ  aromatic  1.295  0.020  1.295
 B8E  SAI  CAH  aromatic  1.722  0.020  1.722
 B8E  NAJ  CAG  aromatic  1.364  0.020  1.364
 B8E  CAG  CAH  aromatic  1.364  0.020  1.364
 B8E  CAG  CAF  single    1.491  0.020  1.491
 B8E  CAH  CAB  single    1.489  0.020  1.489
 B8E  CAF  CAE  single    1.511  0.020  1.511
 B8E  OAD  CAC  single    1.428  0.020  1.428
 B8E  OAD  CAE  single    1.325  0.020  1.325
 B8E  CAE  OAA  double    1.204  0.020  1.204
 B8E  CAC  H1   single    0.970  0.020  1.090
 B8E  CAC  H2   single    0.970  0.020  1.090
 B8E  CAC  H3   single    0.970  0.020  1.090
 B8E  CAF  H4   single    0.970  0.020  1.090
 B8E  CAF  H5   single    0.970  0.020  1.090
 B8E  CAB  H6   single    0.970  0.020  1.090
 B8E  CAB  H7   single    0.970  0.020  1.090
 B8E  CAB  H8   single    0.970  0.020  1.090
 B8E  CAM  H9   single    0.930  0.020  1.080
 B8E  CAN  H10  single    0.930  0.020  1.080
 B8E  CAQ  H11  single    0.930  0.020  1.080
 B8E  CAP  H12  single    0.930  0.020  1.080
 B8E  CAO  H13  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
 B8E  H3   CAC  H2   109.29  3.000
 B8E  H3   CAC  H1   109.36  3.000
 B8E  H2   CAC  H1   109.35  3.000
 B8E  H3   CAC  OAD  111.31  3.000
 B8E  H2   CAC  OAD  111.54  3.000
 B8E  H1   CAC  OAD  105.93  3.000
 B8E  CAE  OAD  CAC  117.53  3.000
 B8E  CAF  CAE  OAA  125.03  3.000
 B8E  OAA  CAE  OAD  123.95  3.000
 B8E  CAF  CAE  OAD  111.01  3.000
 B8E  H5   CAF  H4   105.84  3.000
 B8E  H5   CAF  CAG  109.95  3.000
 B8E  H4   CAF  CAG  111.51  3.000
 B8E  H5   CAF  CAE  108.58  3.000
 B8E  H4   CAF  CAE  108.46  3.000
 B8E  CAG  CAF  CAE  112.26  3.000
 B8E  CAH  CAG  NAJ  115.55  3.000
 B8E  CAH  CAG  CAF  125.57  3.000
 B8E  NAJ  CAG  CAF  118.88  3.000
 B8E  CAK  NAJ  CAG  112.25  3.000
 B8E  SAI  CAH  CAB  121.44  3.000
 B8E  CAB  CAH  CAG  129.68  3.000
 B8E  SAI  CAH  CAG  108.87  3.000
 B8E  H8   CAB  H7   107.63  3.000
 B8E  H8   CAB  H6   107.83  3.000
 B8E  H7   CAB  H6   107.60  3.000
 B8E  H8   CAB  CAH  110.46  3.000
 B8E  H7   CAB  CAH  111.44  3.000
 B8E  H6   CAB  CAH  111.70  3.000
 B8E  CAK  SAI  CAH   90.02  3.000
 B8E  CAL  CAK  SAI  122.52  3.000
 B8E  SAI  CAK  NAJ  113.31  3.000
 B8E  CAL  CAK  NAJ  124.17  3.000
 B8E  CAO  CAL  CAM  118.95  3.000
 B8E  CAO  CAL  CAK  119.40  3.000
 B8E  CAM  CAL  CAK  121.65  3.000
 B8E  H9   CAM  CAN  118.82  3.000
 B8E  H9   CAM  CAL  120.67  3.000
 B8E  CAN  CAM  CAL  120.51  3.000
 B8E  H10  CAN  CAQ  120.20  3.000
 B8E  H10  CAN  CAM  119.58  3.000
 B8E  CAQ  CAN  CAM  120.22  3.000
 B8E  H11  CAQ  CAP  120.23  3.000
 B8E  H11  CAQ  CAN  120.16  3.000
 B8E  CAP  CAQ  CAN  119.61  3.000
 B8E  H12  CAP  CAO  119.61  3.000
 B8E  H12  CAP  CAQ  120.06  3.000
 B8E  CAO  CAP  CAQ  120.34  3.000
 B8E  H13  CAO  CAP  120.06  3.000
 B8E  H13  CAO  CAL  119.56  3.000
 B8E  CAP  CAO  CAL  120.38  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
 B8E  CONST_01  CAL  CAK  NAJ  CAG   180.00   0.0  0
 B8E  CONST_02  SAI  CAK  NAJ  CAG     0.00   0.0  0
 B8E  CONST_03  CAK  SAI  CAH  CAG     0.00   0.0  0
 B8E  CONST_04  CAM  CAL  CAK  NAJ   180.00   0.0  0
 B8E  CONST_05  CAO  CAL  CAK  NAJ     0.00   0.0  0
 B8E  CONST_06  CAH  SAI  CAK  NAJ     0.00   0.0  0
 B8E  CONST_07  SAI  CAH  CAG  NAJ     0.00   0.0  0
 B8E  CONST_08  CAL  CAK  SAI  CAH   180.00   0.0  0
 B8E  CONST_09  CAK  NAJ  CAG  CAH     0.00   0.0  0
 B8E  CONST_10  CAM  CAL  CAK  SAI     0.00   0.0  0
 B8E  CONST_11  CAO  CAL  CAK  SAI   180.00   0.0  0
 B8E  CONST_12  CAN  CAM  CAL  CAK   180.00   0.0  0
 B8E  CONST_13  CAP  CAO  CAL  CAK   180.00   0.0  0
 B8E  CONST_14  CAQ  CAN  CAM  CAL     0.00   0.0  0
 B8E  CONST_15  CAQ  CAP  CAO  CAL     0.00   0.0  0
 B8E  CONST_16  CAP  CAQ  CAN  CAM     0.00   0.0  0
 B8E  CONST_17  CAP  CAO  CAL  CAM     0.00   0.0  0
 B8E  CONST_18  CAO  CAP  CAQ  CAN     0.00   0.0  0
 B8E  CONST_19  CAO  CAL  CAM  CAN     0.00   0.0  0
 B8E  CONST_20  CAK  NAJ  CAG  CAF   180.00   0.0  0
 B8E  CONST_21  SAI  CAH  CAG  CAF   180.00   0.0  0
 B8E  CONST_22  CAB  CAH  CAG  NAJ   180.00   0.0  0
 B8E  CONST_23  CAK  SAI  CAH  CAB   180.00   0.0  0
 B8E  CONST_24  H9   CAM  CAL  CAK     0.00   0.0  0
 B8E  CONST_25  H13  CAO  CAL  CAK     0.00   0.0  0
 B8E  CONST_26  H10  CAN  CAM  CAL   180.00   0.0  0
 B8E  CONST_27  H12  CAP  CAO  CAL   180.00   0.0  0
 B8E  CONST_28  H11  CAQ  CAN  CAM   180.00   0.0  0
 B8E  Var_01    NAJ  CAG  CAF  CAE   -84.27  30.0  2
 B8E  Var_02    H6   CAB  CAH  CAG   128.04  30.0  2
 B8E  Var_03    CAG  CAF  CAE  OAD   176.01  30.0  1
 B8E  Var_04    CAF  CAE  OAD  CAC   179.91  30.0  3
 B8E  Var_05    H1   CAC  OAD  CAE  -179.43  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
 B8E  plan-1  CAF  0.020
 B8E  plan-1  CAG  0.020
 B8E  plan-1  NAJ  0.020
 B8E  plan-1  CAH  0.020
 B8E  plan-1  CAB  0.020
 B8E  plan-1  SAI  0.020
 B8E  plan-1  CAK  0.020
 B8E  plan-1  CAL  0.020
 B8E  plan-2  CAK  0.020
 B8E  plan-2  CAL  0.020
 B8E  plan-2  CAM  0.020
 B8E  plan-2  CAN  0.020
 B8E  plan-2  CAQ  0.020
 B8E  plan-2  CAP  0.020
 B8E  plan-2  CAO  0.020
 B8E  plan-2  H9   0.020
 B8E  plan-2  H10  0.020
 B8E  plan-2  H11  0.020
 B8E  plan-2  H12  0.020
 B8E  plan-2  H13  0.020
 B8E  plan-3  OAD  0.020
 B8E  plan-3  CAE  0.020
 B8E  plan-3  OAA  0.020
 B8E  plan-3  CAF  0.020

