# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:24:35 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(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
 BOH  BOH  (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide  ligand  36  21  .  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_BOH
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
 BOH  N    N  NH2   0  -0.770   6.3052   0.3013  -0.7185
 BOH  CA   C  CH1   0  -0.242   5.1245   0.9117  -0.1587
 BOH  C    C  C     0   0.514   3.8915   0.0042  -0.1927
 BOH  O    O  O     0  -0.415   3.9549  -1.2018  -0.1720
 BOH  CB   C  CH3   0  -0.654   5.3836   1.3246   1.2901
 BOH  CAG  C  CR16  0  -0.235  -4.4383  -0.2385   1.4696
 BOH  CAH  C  CR16  0  -0.386  -5.1055   0.6834   0.6744
 BOH  CAI  C  CR16  0  -0.294  -3.0983  -0.5197   1.2664
 BOH  CAJ  C  CR16  0  -0.385  -3.0702   1.0620  -0.5557
 BOH  CAN  C  C     0   0.323  -0.7848  -2.6027  -0.3503
 BOH  CAP  C  CR6   0   0.372  -4.4189   1.3387  -0.3431
 BOH  CAQ  C  CR6   0   0.085  -2.4118   0.1313   0.2422
 BOH  CAR  C  CR5   0   0.297   1.4387   0.1771  -0.1509
 BOH  CAS  C  CR5   0   0.249  -0.2396  -1.2359  -0.1618
 BOH  CAT  C  CR5   0  -0.259  -0.9766  -0.1005   0.0415
 BOH  NAK  N  N     0  -0.398   1.1148  -1.0610  -0.2641
 BOH  NAL  N  NH1   0  -0.718   2.7056   0.7037  -0.2130
 BOH  OAD  O  O     0  -0.385  -1.9769  -2.7940  -0.4530
 BOH  SAM  S  S2    0   0.253   0.0949   1.2508   0.1118
 BOH  H1   H  HNH2  0   0.345   6.5275  -0.5504  -0.2173
 BOH  H2   H  HNH2  0   0.354   6.1425   0.0305  -1.6801
 BOH  H4   H  HCH1  0   0.264   4.9033   1.8129  -0.7394
 BOH  H5   H  HCH3  0   0.251   6.2282   2.0110   1.3296
 BOH  H6   H  HCH3  0   0.238   4.5218   1.8219   1.7341
 BOH  H7   H  HCH3  0   0.235   5.6240   0.4541   1.9033
 BOH  H8   H  HCH3  0   0.265   0.8482  -3.7255   0.4706
 BOH  H9   H  HCH3  0   0.257  -0.2843  -4.6753  -0.5189
 BOH  H10  H  HCH3  0   0.268   0.8908  -3.5725  -1.2688
 BOH  H11  H  HCR6  0   0.265  -4.9774  -0.7384   2.2635
 BOH  H12  H  HCR6  0   0.276  -6.1542   0.8930   0.8501
 BOH  H13  H  HCR6  0   0.252  -2.5850  -1.2252   1.9047
 BOH  H14  H  HCR6  0   0.268  -2.5444   1.5688  -1.3566
 BOH  H15  H  HNH1  0   0.431   2.7749   1.7099  -0.2576
 BOH  H16  H  HOH1  0   0.476  -5.9354   2.3405  -0.9322
 BOH  OAF  O  OH1   0  -0.631  -5.0008   2.2478  -1.1482
 BOH  CAA  C  CH3   0  -0.766   0.2204  -3.7169  -0.4211

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
 BOH  OAF  CAP  single    1.347  0.020  1.347
 BOH  CAP  CAH  aromatic  1.391  0.020  1.391
 BOH  CAP  CAJ  aromatic  1.393  0.020  1.393
 BOH  CAH  CAG  aromatic  1.388  0.020  1.388
 BOH  CAJ  CAQ  aromatic  1.391  0.020  1.391
 BOH  CAG  CAI  aromatic  1.384  0.020  1.384
 BOH  CAA  CAN  single    1.502  0.020  1.502
 BOH  CAQ  CAI  aromatic  1.394  0.020  1.394
 BOH  CAQ  CAT  single    1.468  0.020  1.468
 BOH  CAT  CAS  aromatic  1.369  0.020  1.369
 BOH  CAT  SAM  aromatic  1.726  0.020  1.726
 BOH  CAN  CAS  single    1.484  0.020  1.484
 BOH  CAN  OAD  double    1.212  0.020  1.212
 BOH  CAS  NAK  aromatic  1.370  0.020  1.370
 BOH  SAM  CAR  aromatic  1.740  0.020  1.740
 BOH  NAK  CAR  aromatic  1.285  0.020  1.285
 BOH  CAR  NAL  single    1.373  0.020  1.373
 BOH  O    C    double    1.208  0.020  1.208
 BOH  NAL  C    single    1.377  0.020  1.377
 BOH  C    CA   single    1.531  0.020  1.531
 BOH  CB   CA   single    1.529  0.020  1.529
 BOH  CA   N    single    1.442  0.020  1.442
 BOH  N    H1   single    0.890  0.020  1.040
 BOH  N    H2   single    0.890  0.020  1.040
 BOH  CA   H4   single    0.970  0.020  1.090
 BOH  CB   H5   single    0.970  0.020  1.090
 BOH  CB   H6   single    0.970  0.020  1.090
 BOH  CB   H7   single    0.970  0.020  1.090
 BOH  CAA  H8   single    0.970  0.020  1.090
 BOH  CAA  H9   single    0.970  0.020  1.090
 BOH  CAA  H10  single    0.970  0.020  1.090
 BOH  CAG  H11  single    0.930  0.020  1.080
 BOH  CAH  H12  single    0.930  0.020  1.080
 BOH  CAI  H13  single    0.930  0.020  1.080
 BOH  CAJ  H14  single    0.930  0.020  1.080
 BOH  NAL  H15  single    0.860  0.020  1.020
 BOH  OAF  H16  single    0.850  0.020  0.980

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
 BOH  H2   N    H1   106.29  3.000
 BOH  H2   N    CA   110.51  3.000
 BOH  H1   N    CA   110.09  3.000
 BOH  H4   CA   CB   108.34  3.000
 BOH  H4   CA   C    108.26  3.000
 BOH  CB   CA   C    108.51  3.000
 BOH  H4   CA   N    107.94  3.000
 BOH  CB   CA   N    110.09  3.000
 BOH  C    CA   N    113.56  3.000
 BOH  NAL  C    O    123.55  3.000
 BOH  NAL  C    CA   113.12  3.000
 BOH  O    C    CA   123.30  3.000
 BOH  H7   CB   H6   108.02  3.000
 BOH  H7   CB   H5   108.14  3.000
 BOH  H6   CB   H5   108.11  3.000
 BOH  H7   CB   CA   110.76  3.000
 BOH  H6   CB   CA   112.06  3.000
 BOH  H5   CB   CA   109.63  3.000
 BOH  H11  CAG  CAI  119.74  3.000
 BOH  H11  CAG  CAH  119.18  3.000
 BOH  CAI  CAG  CAH  121.07  3.000
 BOH  H12  CAH  CAP  120.33  3.000
 BOH  H12  CAH  CAG  120.04  3.000
 BOH  CAP  CAH  CAG  119.63  3.000
 BOH  H13  CAI  CAQ  120.31  3.000
 BOH  H13  CAI  CAG  120.37  3.000
 BOH  CAQ  CAI  CAG  119.31  3.000
 BOH  H14  CAJ  CAQ  120.46  3.000
 BOH  H14  CAJ  CAP  119.31  3.000
 BOH  CAQ  CAJ  CAP  120.22  3.000
 BOH  OAD  CAN  CAS  121.18  3.000
 BOH  OAD  CAN  CAA  122.49  3.000
 BOH  CAS  CAN  CAA  116.32  3.000
 BOH  OAF  CAP  CAJ  117.46  3.000
 BOH  CAJ  CAP  CAH  119.72  3.000
 BOH  OAF  CAP  CAH  122.82  3.000
 BOH  CAT  CAQ  CAJ  119.34  3.000
 BOH  CAT  CAQ  CAI  120.54  3.000
 BOH  CAJ  CAQ  CAI  120.04  3.000
 BOH  SAM  CAR  NAL  118.86  3.000
 BOH  NAL  CAR  NAK  126.73  3.000
 BOH  SAM  CAR  NAK  114.41  3.000
 BOH  NAK  CAS  CAT  115.95  3.000
 BOH  NAK  CAS  CAN  118.14  3.000
 BOH  CAT  CAS  CAN  125.82  3.000
 BOH  SAM  CAT  CAS  108.74  3.000
 BOH  SAM  CAT  CAQ  118.55  3.000
 BOH  CAS  CAT  CAQ  132.67  3.000
 BOH  CAS  NAK  CAR  111.46  3.000
 BOH  H15  NAL  CAR  116.58  3.000
 BOH  H15  NAL  C    116.61  3.000
 BOH  CAR  NAL  C    126.79  3.000
 BOH  CAT  SAM  CAR   89.44  3.000
 BOH  H16  OAF  CAP  110.48  3.000
 BOH  H10  CAA  H9   109.39  3.000
 BOH  H10  CAA  H8   106.43  3.000
 BOH  H9   CAA  H8   109.49  3.000
 BOH  H10  CAA  CAN  110.48  3.000
 BOH  H9   CAA  CAN  110.32  3.000
 BOH  H8   CAA  CAN  110.64  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
 BOH  CONST_01  CAJ  CAP  CAH  CAG     0.00   0.0  0
 BOH  CONST_02  CAJ  CAQ  CAI  CAG     0.00   0.0  0
 BOH  CONST_03  CAT  CAQ  CAI  CAG   180.00   0.0  0
 BOH  CONST_04  CAQ  CAJ  CAP  CAH     0.00   0.0  0
 BOH  CONST_05  CAQ  CAI  CAG  CAH     0.00   0.0  0
 BOH  CONST_06  CAP  CAH  CAG  CAI     0.00   0.0  0
 BOH  CONST_07  CAP  CAJ  CAQ  CAI     0.00   0.0  0
 BOH  CONST_12  CAT  CAQ  CAJ  CAP   180.00   0.0  0
 BOH  CONST_13  NAK  CAS  CAT  CAQ   180.00   0.0  0
 BOH  CONST_14  CAR  SAM  CAT  CAQ   180.00   0.0  0
 BOH  CONST_15  CAS  CAT  SAM  CAR     0.00   0.0  0
 BOH  CONST_16  CAT  CAS  NAK  CAR     0.00   0.0  0
 BOH  CONST_17  SAM  CAR  NAK  CAS     0.00   0.0  0
 BOH  CONST_18  NAK  CAR  SAM  CAT     0.00   0.0  0
 BOH  CONST_19  SAM  CAT  CAS  NAK     0.00   0.0  0
 BOH  CONST_20  OAF  CAP  CAH  CAG   180.00   0.0  0
 BOH  CONST_21  CAQ  CAT  CAS  CAN     0.00   0.0  0
 BOH  CONST_22  SAM  CAT  CAS  CAN   180.00   0.0  0
 BOH  CONST_23  CAR  NAK  CAS  CAN   180.00   0.0  0
 BOH  CONST_24  OAF  CAP  CAJ  CAQ   180.00   0.0  0
 BOH  CONST_25  NAL  CAR  NAK  CAS   180.00   0.0  0
 BOH  CONST_26  NAL  CAR  SAM  CAT   180.00   0.0  0
 BOH  CONST_27  H14  CAJ  CAP  CAH   180.00   0.0  0
 BOH  CONST_28  H13  CAI  CAG  CAH   180.00   0.0  0
 BOH  CONST_29  H12  CAH  CAG  CAI   180.00   0.0  0
 BOH  CONST_30  H11  CAG  CAH  CAP   180.00   0.0  0
 BOH  CONST_31  SAM  CAR  NAL  C     180.00   0.0  0
 BOH  CONST_32  NAK  CAR  NAL  C       0.00   0.0  0
 BOH  CONST_33  H15  NAL  CAR  NAK   180.00   0.0  0
 BOH  CONST_34  CAR  NAL  C    CA    180.00   0.0  0
 BOH  CONST_35  CAR  NAL  C    O       0.00   0.0  0
 BOH  Var_01    CAT  CAS  CAN  CAA  -174.12  30.0  2
 BOH  Var_02    H8   CAA  CAN  CAS    56.38  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
 BOH  chir_01  CA  C  CB  N  negativ

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
 BOH  plan-1  CAN  0.020
 BOH  plan-1  CAQ  0.020
 BOH  plan-1  CAR  0.020
 BOH  plan-1  CAS  0.020
 BOH  plan-1  CAT  0.020
 BOH  plan-1  NAK  0.020
 BOH  plan-1  NAL  0.020
 BOH  plan-1  SAM  0.020
 BOH  plan-2  CAG  0.020
 BOH  plan-2  CAH  0.020
 BOH  plan-2  CAI  0.020
 BOH  plan-2  CAJ  0.020
 BOH  plan-2  CAP  0.020
 BOH  plan-2  CAQ  0.020
 BOH  plan-2  CAT  0.020
 BOH  plan-2  H11  0.020
 BOH  plan-2  H12  0.020
 BOH  plan-2  H13  0.020
 BOH  plan-2  H14  0.020
 BOH  plan-2  OAF  0.020
 BOH  plan-3  CA   0.020
 BOH  plan-3  C    0.020
 BOH  plan-3  O    0.020
 BOH  plan-3  CAR  0.020
 BOH  plan-3  NAL  0.020
 BOH  plan-3  H15  0.020
 BOH  plan-4  CAN  0.020
 BOH  plan-4  CAS  0.020
 BOH  plan-4  OAD  0.020
 BOH  plan-4  CAA  0.020

