# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:37:43 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (2~{R})-2-(4-fluorophenyl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(F)cc1
#
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
 8PL  8PL  '(2~{R})-2-(4-fluorophenyl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid'  ligand  32  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8PL
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
 8PL  C01  C  CH1   0  -0.212  -0.6573  -0.6117  -0.6697
 8PL  C02  C  CR6   0   0.066  -1.9523  -0.0576  -0.1223
 8PL  C03  C  CR16  0  -0.294  -3.0103   0.2161  -0.9807
 8PL  C04  C  CR16  0  -0.397  -4.2115   0.7129  -0.4957
 8PL  C05  C  CR6   0   0.525  -4.3330   0.9316   0.8621
 8PL  C06  C  CR16  0  -0.395  -3.3006   0.6728   1.7442
 8PL  C07  C  CR16  0  -0.258  -2.1090   0.1730   1.2428
 8PL  F08  F  F     0  -0.311  -5.4897   1.4109   1.3413
 8PL  N09  N  NH1   0  -0.643   0.4526   0.2355  -0.3255
 8PL  C10  C  C     0   0.597   1.6930  -0.0561  -0.7512
 8PL  O11  O  O     0  -0.492   1.9225  -1.0464  -1.4298
 8PL  C12  C  CH1   0  -0.382   2.7808   0.9213  -0.3452
 8PL  C13  C  CH2   0  -0.537   3.8103   0.1596   0.4904
 8PL  S14  S  S2    0  -0.253   5.0538   1.3260   1.1409
 8PL  C15  C  CH3   0  -0.652   3.3835   1.5565  -1.5964
 8PL  C16  C  C     0   0.547  -0.4580  -2.0128  -0.0996
 8PL  O17  O  O     0  -0.429   0.1621  -2.2576   0.9003
 8PL  O18  O  OH1   0  -0.585  -1.1150  -2.9096  -0.8167
 8PL  H1   H  HCH1  0   0.306  -0.7441  -0.6938  -1.7566
 8PL  H2   H  HCR6  0   0.274  -2.9005   0.0452  -2.0440
 8PL  H3   H  HCR6  0   0.286  -5.0338   0.9278  -1.1650
 8PL  H4   H  HCR6  0   0.287  -3.4242   0.8525   2.8039
 8PL  H5   H  HCR6  0   0.275  -1.3022  -0.0370   1.9342
 8PL  H6   H  HNH1  0   0.415   0.2854   1.0658   0.2197
 8PL  H7   H  HCH1  0   0.269   2.3437   1.7079   0.2773
 8PL  H8   H  HCH2  0   0.283   3.3223  -0.3339   1.3312
 8PL  H9   H  HCH2  0   0.272   4.3030  -0.5984  -0.1177
 8PL  H10  H  HSH1  0   0.229   5.7306   0.4456   1.8850
 8PL  H11  H  HCH3  0   0.246   2.6139   2.0426  -2.1964
 8PL  H12  H  HCH3  0   0.245   4.1192   2.3161  -1.3345
 8PL  H13  H  HCH3  0   0.234   3.8785   0.8088  -2.2163
 8PL  H14  H  HOH1  0   0.485  -1.0402  -3.7866  -0.4105

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
 8PL  C15  C12  single    1.527  0.020  1.527
 8PL  C12  C10  single    1.518  0.020  1.518
 8PL  C12  C13  single    1.529  0.020  1.529
 8PL  F08  C05  single    1.341  0.020  1.341
 8PL  O11  C10  double    1.222  0.020  1.222
 8PL  C06  C05  aromatic  1.382  0.020  1.382
 8PL  C06  C07  aromatic  1.386  0.020  1.386
 8PL  C10  N09  single    1.343  0.020  1.343
 8PL  C05  C04  aromatic  1.381  0.020  1.381
 8PL  C07  C02  aromatic  1.393  0.020  1.393
 8PL  C04  C03  aromatic  1.387  0.020  1.387
 8PL  N09  C01  single    1.438  0.020  1.438
 8PL  C02  C03  aromatic  1.390  0.020  1.390
 8PL  C02  C01  single    1.511  0.020  1.511
 8PL  C13  S14  single    1.825  0.020  1.825
 8PL  C01  C16  single    1.526  0.020  1.526
 8PL  C16  O17  double    1.202  0.020  1.202
 8PL  C16  O18  single    1.323  0.020  1.323
 8PL  C01  H1   single    0.970  0.020  1.090
 8PL  C03  H2   single    0.930  0.020  1.080
 8PL  C04  H3   single    0.930  0.020  1.080
 8PL  C06  H4   single    0.930  0.020  1.080
 8PL  C07  H5   single    0.930  0.020  1.080
 8PL  N09  H6   single    0.860  0.020  1.020
 8PL  C12  H7   single    0.970  0.020  1.090
 8PL  C13  H8   single    0.970  0.020  1.090
 8PL  C13  H9   single    0.970  0.020  1.090
 8PL  S14  H10  single    1.200  0.020  1.300
 8PL  C15  H11  single    0.970  0.020  1.090
 8PL  C15  H12  single    0.970  0.020  1.090
 8PL  C15  H13  single    0.970  0.020  1.090
 8PL  O18  H14  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
 8PL  H1   C01  C16  108.23  3.000
 8PL  H1   C01  N09  110.08  3.000
 8PL  C16  C01  N09  110.54  3.000
 8PL  H1   C01  C02  108.63  3.000
 8PL  C16  C01  C02  108.26  3.000
 8PL  N09  C01  C02  111.02  3.000
 8PL  C07  C02  C03  119.14  3.000
 8PL  C03  C02  C01  120.06  3.000
 8PL  C07  C02  C01  120.79  3.000
 8PL  H2   C03  C04  119.19  3.000
 8PL  H2   C03  C02  119.90  3.000
 8PL  C04  C03  C02  120.92  3.000
 8PL  H3   C04  C05  120.67  3.000
 8PL  H3   C04  C03  120.86  3.000
 8PL  C05  C04  C03  118.47  3.000
 8PL  F08  C05  C06  118.90  3.000
 8PL  C06  C05  C04  122.15  3.000
 8PL  F08  C05  C04  118.95  3.000
 8PL  H4   C06  C07  120.83  3.000
 8PL  H4   C06  C05  120.57  3.000
 8PL  C07  C06  C05  118.61  3.000
 8PL  H5   C07  C06  118.65  3.000
 8PL  H5   C07  C02  120.64  3.000
 8PL  C06  C07  C02  120.72  3.000
 8PL  H6   N09  C10  120.24  3.000
 8PL  H6   N09  C01  119.15  3.000
 8PL  C10  N09  C01  120.59  3.000
 8PL  C12  C10  O11  122.39  3.000
 8PL  O11  C10  N09  121.68  3.000
 8PL  C12  C10  N09  115.93  3.000
 8PL  H7   C12  C15  108.95  3.000
 8PL  H7   C12  C13  108.43  3.000
 8PL  C15  C12  C13  112.90  3.000
 8PL  H7   C12  C10  109.20  3.000
 8PL  C13  C12  C10  107.94  3.000
 8PL  C15  C12  C10  109.36  3.000
 8PL  H9   C13  H8   108.54  3.000
 8PL  H9   C13  S14  109.61  3.000
 8PL  H8   C13  S14  108.63  3.000
 8PL  H9   C13  C12  110.24  3.000
 8PL  H8   C13  C12  110.21  3.000
 8PL  S14  C13  C12  109.58  3.000
 8PL  H10  S14  C13   97.03  3.000
 8PL  H13  C15  H12  107.96  3.000
 8PL  H13  C15  H11  108.26  3.000
 8PL  H12  C15  H11  107.35  3.000
 8PL  H13  C15  C12  111.09  3.000
 8PL  H12  C15  C12  111.07  3.000
 8PL  H11  C15  C12  110.96  3.000
 8PL  O18  C16  O17  124.69  3.000
 8PL  O18  C16  C01  110.80  3.000
 8PL  O17  C16  C01  124.43  3.000
 8PL  H14  O18  C16  110.36  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
 8PL  CONST_01  C05  C06  C07  C02    0.00  0.0  0
 8PL  CONST_02  C05  C04  C03  C02    0.00  0.0  0
 8PL  CONST_03  C06  C05  C04  C03    0.00  0.0  0
 8PL  CONST_04  C06  C07  C02  C03    0.00  0.0  0
 8PL  CONST_05  C07  C06  C05  C04    0.00  0.0  0
 8PL  CONST_06  C07  C02  C03  C04    0.00  0.0  0
 8PL  CONST_07  C06  C07  C02  C01  180.00  0.0  0
 8PL  CONST_08  C04  C03  C02  C01  180.00  0.0  0
 8PL  CONST_09  F08  C05  C04  C03  180.00  0.0  0
 8PL  CONST_10  F08  C05  C06  C07  180.00  0.0  0
 8PL  CONST_11  H4   C06  C07  C02  180.00  0.0  0
 8PL  CONST_12  H3   C04  C03  C02  180.00  0.0  0
 8PL  CONST_13  H5   C07  C02  C03  180.00  0.0  0
 8PL  CONST_14  H2   C03  C04  C05  180.00  0.0  0
 8PL  CONST_15  C12  C10  N09  C01  180.00  0.0  0
 8PL  CONST_16  O11  C10  N09  C01    0.00  0.0  0
 8PL  CONST_17  H6   N09  C10  O11  180.00  0.0  0
 8PL  CONST_18  H14  O18  C16  C01  180.00  0.0  0

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
 8PL  chir_01  C01  N09  C02  C16  positiv
 8PL  chir_02  C12  C13  C10  C15  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
 8PL  plan-1  C01  0.020
 8PL  plan-1  C02  0.020
 8PL  plan-1  C03  0.020
 8PL  plan-1  C04  0.020
 8PL  plan-1  C05  0.020
 8PL  plan-1  C06  0.020
 8PL  plan-1  C07  0.020
 8PL  plan-1  F08  0.020
 8PL  plan-1  H2   0.020
 8PL  plan-1  H3   0.020
 8PL  plan-1  H4   0.020
 8PL  plan-1  H5   0.020
 8PL  plan-2  C01  0.020
 8PL  plan-2  N09  0.020
 8PL  plan-2  C10  0.020
 8PL  plan-2  O11  0.020
 8PL  plan-2  C12  0.020
 8PL  plan-2  H6   0.020
 8PL  plan-3  C01  0.020
 8PL  plan-3  C16  0.020
 8PL  plan-3  O17  0.020
 8PL  plan-3  O18  0.020
 8PL  plan-3  H14  0.020

