# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:04:24 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl
#
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
 HJW  HJW  'ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate'  ligand  41  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HJW
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
 HJW  C2   C   CR6   0  -0.002  -0.0724  -1.5816   0.6558
 HJW  C3   C   CR6   0   0.173   0.2076  -1.0556  -0.6106
 HJW  C11  C   CH3   0  -0.738   1.5083  -1.2203  -2.7918
 HJW  C16  C   CH1   0  -0.217  -1.6354   0.2046  -1.6858
 HJW  C18  C   CH3   0  -0.672  -1.6730  -0.6835  -2.9159
 HJW  C22  C   C     0   0.599  -2.7474  -0.1873  -0.7163
 HJW  C25  C   CH2   0  -0.185  -4.2317   0.6315   0.9315
 HJW  C28  C   CH3   0  -0.688  -4.6054   1.9709   1.5170
 HJW  CL1  CL  CL    0  -0.091  -0.9425  -0.6258   1.8027
 HJW  C4   C   CR6   0   0.140   1.0415  -1.7707  -1.4773
 HJW  C5   C   CR16  0  -0.302   1.5087  -3.0194  -1.0712
 HJW  C7   C   CR16  0  -0.229   1.1843  -3.5432   0.1663
 HJW  C9   C   CR16  0  -0.258   0.4017  -2.8167   1.0517
 HJW  N15  N   NT    0  -0.561  -0.3392   0.1959  -0.9886
 HJW  O23  O   O     0  -0.442  -3.1567  -1.3133  -0.5886
 HJW  O24  O   O2    0  -0.440  -3.2074   0.8542  -0.0509
 HJW  C32  C   C     0   0.569   0.2132   1.3919  -0.6164
 HJW  O33  O   O     0  -0.460  -0.3414   2.4497  -0.8624
 HJW  C34  C   CR5   0  -0.335   1.5255   1.4309   0.0743
 HJW  S35  S   S2    0   0.253   2.5975   0.1301   0.4692
 HJW  C36  C   CR15  0  -0.442   3.7393   1.1933   1.1514
 HJW  C38  C   CR15  0  -0.178   3.3320   2.4938   1.0919
 HJW  C40  C   CR15  0  -0.183   2.0700   2.6264   0.4754
 HJW  H1   H   HCH3  0   0.263   1.0186  -1.7256  -3.6246
 HJW  H2   H   HCH3  0   0.252   1.3210  -0.1547  -2.8949
 HJW  H3   H   HCH3  0   0.265   2.5804  -1.3845  -2.8990
 HJW  H4   H   HCH1  0   0.298  -1.8058   1.2337  -1.9947
 HJW  H5   H   HCH3  0   0.242  -1.4753  -1.7304  -2.6917
 HJW  H6   H   HCH3  0   0.261  -2.6617  -0.6210  -3.3703
 HJW  H7   H   HCH3  0   0.253  -0.9534  -0.3390  -3.6550
 HJW  H8   H   HCH2  0   0.230  -3.8546  -0.0433   1.7028
 HJW  H9   H   HCH2  0   0.238  -5.0943   0.1551   0.4618
 HJW  H10  H   HCH3  0   0.236  -3.7503   2.4569   1.9861
 HJW  H11  H   HCH3  0   0.237  -5.0139   2.6394   0.7591
 HJW  H12  H   HCH3  0   0.240  -5.3685   1.8263   2.2810
 HJW  H13  H   HCR6  0   0.264   2.1573  -3.5771  -1.7349
 HJW  H14  H   HCR6  0   0.273   1.5620  -4.5132   0.4603
 HJW  H15  H   HCR6  0   0.285   0.1763  -3.1996   2.0372
 HJW  H16  H   HCR5  0   0.306   4.6565   0.8028   1.5659
 HJW  H17  H   HCR5  0   0.272   3.9110   3.3234   1.4704
 HJW  H18  H   HCR5  0   0.273   1.5744   3.5740   0.3266

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
 HJW  C25  C28  single    1.509  0.020  1.509
 HJW  C25  O24  single    1.437  0.020  1.437
 HJW  O23  C22  double    1.205  0.020  1.205
 HJW  C11  C4   single    1.500  0.020  1.500
 HJW  C22  O24  single    1.319  0.020  1.319
 HJW  C22  C16  single    1.526  0.020  1.526
 HJW  C18  C16  single    1.518  0.020  1.518
 HJW  C4   C5   aromatic  1.394  0.020  1.394
 HJW  C4   C3   aromatic  1.399  0.020  1.399
 HJW  C16  N15  single    1.472  0.020  1.472
 HJW  O33  C32  double    1.219  0.020  1.219
 HJW  C5   C7   aromatic  1.382  0.020  1.382
 HJW  N15  C32  single    1.369  0.020  1.369
 HJW  N15  C3   single    1.417  0.020  1.417
 HJW  C32  C34  single    1.483  0.020  1.483
 HJW  C3   C2   aromatic  1.400  0.020  1.400
 HJW  C34  S35  aromatic  1.731  0.020  1.731
 HJW  C34  C40  aromatic  1.374  0.020  1.374
 HJW  S35  C36  aromatic  1.703  0.020  1.703
 HJW  C40  C38  aromatic  1.411  0.020  1.411
 HJW  C7   C9   aromatic  1.387  0.020  1.387
 HJW  C36  C38  aromatic  1.364  0.020  1.364
 HJW  C2   C9   aromatic  1.381  0.020  1.381
 HJW  C2   CL1  single    1.728  0.020  1.728
 HJW  C11  H1   single    0.970  0.020  1.090
 HJW  C11  H2   single    0.970  0.020  1.090
 HJW  C11  H3   single    0.970  0.020  1.090
 HJW  C16  H4   single    0.970  0.020  1.090
 HJW  C18  H5   single    0.970  0.020  1.090
 HJW  C18  H6   single    0.970  0.020  1.090
 HJW  C18  H7   single    0.970  0.020  1.090
 HJW  C25  H8   single    0.970  0.020  1.090
 HJW  C25  H9   single    0.970  0.020  1.090
 HJW  C28  H10  single    0.970  0.020  1.090
 HJW  C28  H11  single    0.970  0.020  1.090
 HJW  C28  H12  single    0.970  0.020  1.090
 HJW  C5   H13  single    0.930  0.020  1.080
 HJW  C7   H14  single    0.930  0.020  1.080
 HJW  C9   H15  single    0.930  0.020  1.080
 HJW  C36  H16  single    0.930  0.020  1.080
 HJW  C38  H17  single    0.930  0.020  1.080
 HJW  C40  H18  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
 HJW  C9   C2   CL1  118.51  3.000
 HJW  CL1  C2   C3   119.56  3.000
 HJW  C9   C2   C3   121.79  3.000
 HJW  N15  C3   C4   121.07  3.000
 HJW  N15  C3   C2   119.74  3.000
 HJW  C4   C3   C2   119.18  3.000
 HJW  H3   C11  H2   107.93  3.000
 HJW  H3   C11  H1   107.28  3.000
 HJW  H2   C11  H1   107.73  3.000
 HJW  H3   C11  C4   109.70  3.000
 HJW  H2   C11  C4   112.91  3.000
 HJW  H1   C11  C4   111.08  3.000
 HJW  H4   C16  N15  106.14  3.000
 HJW  H4   C16  C22  108.01  3.000
 HJW  N15  C16  C22  109.82  3.000
 HJW  H4   C16  C18  108.64  3.000
 HJW  N15  C16  C18  113.72  3.000
 HJW  C22  C16  C18  110.28  3.000
 HJW  H7   C18  H6   107.38  3.000
 HJW  H7   C18  H5   108.93  3.000
 HJW  H6   C18  H5   107.80  3.000
 HJW  H7   C18  C16  110.43  3.000
 HJW  H6   C18  C16  109.08  3.000
 HJW  H5   C18  C16  113.03  3.000
 HJW  O24  C22  O23  124.48  3.000
 HJW  O24  C22  C16  111.83  3.000
 HJW  O23  C22  C16  123.69  3.000
 HJW  H9   C25  H8   107.89  3.000
 HJW  H9   C25  O24  109.68  3.000
 HJW  H8   C25  O24  109.42  3.000
 HJW  H9   C25  C28  111.02  3.000
 HJW  H8   C25  C28  111.10  3.000
 HJW  O24  C25  C28  107.72  3.000
 HJW  H12  C28  H11  107.85  3.000
 HJW  H12  C28  H10  107.87  3.000
 HJW  H11  C28  H10  108.65  3.000
 HJW  H12  C28  C25  109.13  3.000
 HJW  H11  C28  C25  111.56  3.000
 HJW  H10  C28  C25  111.63  3.000
 HJW  C5   C4   C11  118.68  3.000
 HJW  C5   C4   C3   118.50  3.000
 HJW  C11  C4   C3   122.75  3.000
 HJW  H13  C5   C7   119.61  3.000
 HJW  H13  C5   C4   118.93  3.000
 HJW  C7   C5   C4   121.44  3.000
 HJW  H14  C7   C9   119.55  3.000
 HJW  H14  C7   C5   120.07  3.000
 HJW  C9   C7   C5   120.36  3.000
 HJW  H15  C9   C7   120.93  3.000
 HJW  H15  C9   C2   120.44  3.000
 HJW  C7   C9   C2   118.63  3.000
 HJW  C32  N15  C16  118.62  3.000
 HJW  C32  N15  C3   122.91  3.000
 HJW  C16  N15  C3   118.12  3.000
 HJW  C25  O24  C22  118.12  3.000
 HJW  C34  C32  O33  118.25  3.000
 HJW  C34  C32  N15  120.43  3.000
 HJW  O33  C32  N15  121.30  3.000
 HJW  C40  C34  S35  109.99  3.000
 HJW  C40  C34  C32  120.63  3.000
 HJW  S35  C34  C32  129.36  3.000
 HJW  C36  S35  C34   92.15  3.000
 HJW  H16  C36  C38  127.97  3.000
 HJW  H16  C36  S35  119.85  3.000
 HJW  C38  C36  S35  112.18  3.000
 HJW  H17  C38  C40  124.09  3.000
 HJW  H17  C38  C36  123.84  3.000
 HJW  C40  C38  C36  112.07  3.000
 HJW  H18  C40  C38  123.59  3.000
 HJW  H18  C40  C34  122.80  3.000
 HJW  C38  C40  C34  113.61  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
 HJW  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 HJW  CONST_02  C5   C7   C9   C2      0.00   0.0  0
 HJW  CONST_03  C7   C5   C4   C3      0.00   0.0  0
 HJW  CONST_04  C7   C9   C2   C3      0.00   0.0  0
 HJW  CONST_05  C9   C7   C5   C4      0.00   0.0  0
 HJW  CONST_06  C9   C2   C3   C4      0.00   0.0  0
 HJW  CONST_07  C38  C36  S35  C34     0.00   0.0  0
 HJW  CONST_08  C36  C38  C40  C34     0.00   0.0  0
 HJW  CONST_09  C38  C40  C34  S35     0.00   0.0  0
 HJW  CONST_10  C40  C38  C36  S35     0.00   0.0  0
 HJW  CONST_11  C40  C34  S35  C36     0.00   0.0  0
 HJW  CONST_12  C11  C4   C3   C2    180.00   0.0  0
 HJW  CONST_13  C7   C5   C4   C11   180.00   0.0  0
 HJW  CONST_14  C4   C3   C2   CL1   180.00   0.0  0
 HJW  CONST_15  C7   C9   C2   CL1   180.00   0.0  0
 HJW  CONST_16  N15  C3   C4   C5    180.00   0.0  0
 HJW  CONST_17  N15  C3   C2   C9    180.00   0.0  0
 HJW  CONST_18  C36  S35  C34  C32   180.00   0.0  0
 HJW  CONST_19  C38  C40  C34  C32   180.00   0.0  0
 HJW  CONST_20  H14  C7   C9   C2    180.00   0.0  0
 HJW  CONST_21  H13  C5   C4   C3    180.00   0.0  0
 HJW  CONST_22  H15  C9   C2   C3    180.00   0.0  0
 HJW  CONST_23  H16  C36  S35  C34   180.00   0.0  0
 HJW  CONST_24  H17  C38  C40  C34   180.00   0.0  0
 HJW  CONST_25  H18  C40  C34  S35   180.00   0.0  0
 HJW  CONST_26  C34  C32  N15  C3      0.00   0.0  0
 HJW  CONST_31  O33  C32  N15  C3    180.00   0.0  0
 HJW  CONST_32  C34  C32  N15  C16   180.00   0.0  0
 HJW  CONST_33  O33  C32  N15  C16     0.00   0.0  0
 HJW  Var_01    S35  C34  C32  N15     2.93  30.0  2
 HJW  Var_02    H1   C11  C4   C3   -108.40  30.0  2
 HJW  Var_03    C28  C25  O24  C22  -178.55  30.0  2
 HJW  Var_04    O23  C22  O24  C25     2.47  30.0  1
 HJW  Var_05    H10  C28  C25  O24   -59.72  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
 HJW  chir_01  C16  C22  C18  N15  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
 HJW  plan-1  C32  0.020
 HJW  plan-1  C34  0.020
 HJW  plan-1  S35  0.020
 HJW  plan-1  C36  0.020
 HJW  plan-1  C38  0.020
 HJW  plan-1  C40  0.020
 HJW  plan-1  H16  0.020
 HJW  plan-1  H17  0.020
 HJW  plan-1  H18  0.020
 HJW  plan-2  C2   0.020
 HJW  plan-2  C3   0.020
 HJW  plan-2  C11  0.020
 HJW  plan-2  CL1  0.020
 HJW  plan-2  C4   0.020
 HJW  plan-2  C5   0.020
 HJW  plan-2  C7   0.020
 HJW  plan-2  C9   0.020
 HJW  plan-2  N15  0.020
 HJW  plan-2  H13  0.020
 HJW  plan-2  H14  0.020
 HJW  plan-2  H15  0.020
 HJW  plan-3  C3   0.020
 HJW  plan-3  C16  0.020
 HJW  plan-3  N15  0.020
 HJW  plan-3  C32  0.020
 HJW  plan-3  O33  0.020
 HJW  plan-3  C34  0.020
 HJW  plan-4  C16  0.020
 HJW  plan-4  C22  0.020
 HJW  plan-4  O23  0.020
 HJW  plan-4  O24  0.020

