# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 02:42:04 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: (2~{R},3~{S})-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]([C@@H](O)c1ccc(O)c(Cl)c1)C(O)=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
 F93  F93  '(2~{R},3~{S})-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-propanoic acid'  peptide  25  15  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F93
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
 F93  CZ   C   CR6   0   0.407  -49.3530  79.8153  122.2369
 F93  CE1  C   CR6   0  -0.149  -50.0688  80.9947  122.0377
 F93  CD1  C   CR16  0  -0.277  -50.2975  81.5033  120.7693
 F93  CG   C   CR6   0   0.033  -49.8044  80.8409  119.6538
 F93  CD2  C   CR16  0  -0.274  -49.0859  79.6634  119.8460
 F93  CE2  C   CR16  0  -0.327  -48.8621  79.1554  121.1118
 F93  CB   C   CH1   0  -0.006  -50.0781  81.3381  118.2565
 F93  CA   C   CH1   0  -0.230  -51.3386  80.6550  117.6755
 F93  C    C   C     0   0.548  -51.4874  81.1371  116.2416
 F93  N    N   NH2   0  -0.783  -52.5489  80.8107  118.4421
 F93  OC   O   OH1   0  -0.659  -50.3230  82.7201  118.1987
 F93  OH   O   OH1   0  -0.612  -49.1074  79.2862  123.4434
 F93  O    O   O     0  -0.455  -50.6318  80.9677  115.4074
 F93  CL1  CL  CL    0  -0.117  -50.6909  81.8343  123.4252
 F93  OXT  O   OH1   0  -0.576  -52.6262  81.7626  115.9985
 F93  H1   H   HCR6  0   0.277  -50.8571  82.4236  120.6632
 F93  H2   H   HCR6  0   0.260  -48.6874  79.1311  118.9903
 F93  H3   H   HCR6  0   0.277  -48.2951  78.2428  121.2453
 F93  H4   H   HCH1  0   0.241  -49.2260  81.0568  117.6237
 F93  H5   H   HCH1  0   0.299  -51.1162  79.5857  117.6084
 F93  H6   H   HNH2  0   0.362  -52.4508  80.3348  119.3297
 F93  H7   H   HNH2  0   0.350  -52.7280  81.7844  118.6534
 F93  H9   H   HOH1  0   0.461  -49.5336  83.1898  118.4879
 F93  H10  H   HOH1  0   0.469  -49.4745  79.8357  124.1476
 F93  H11  H   HOH1  0   0.482  -52.6407  82.0643  115.0773

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
 F93  O    C    double    1.231  0.020  1.231
 F93  C    CA   single    1.525  0.021  1.525
 F93  CA   CB   single    1.521  0.033  1.521
 F93  CA   N    single    1.458  0.019  1.458
 F93  OC   CB   single    1.405  0.020  1.405
 F93  CB   CG   single    1.508  0.020  1.508
 F93  CG   CD2  aromatic  1.393  0.020  1.393
 F93  CG   CD1  aromatic  1.388  0.020  1.388
 F93  CD2  CE2  aromatic  1.382  0.020  1.382
 F93  CD1  CE1  aromatic  1.386  0.020  1.386
 F93  CE2  CZ   aromatic  1.394  0.020  1.394
 F93  CE1  CZ   aromatic  1.394  0.020  1.394
 F93  CE1  CL1  single    1.737  0.020  1.737
 F93  CZ   OH   single    1.340  0.020  1.340
 F93  C    OXT  single    1.322  0.020  1.322
 F93  CD1  H1   single    0.930  0.020  1.080
 F93  CD2  H2   single    0.930  0.020  1.080
 F93  CE2  H3   single    0.930  0.020  1.080
 F93  CB   H4   single    0.970  0.020  1.090
 F93  CA   H5   single    0.970  0.020  1.090
 F93  N    H6   single    0.890  0.020  1.040
 F93  N    H7   single    0.890  0.020  1.040
 F93  OC   H9   single    0.850  0.020  0.980
 F93  OH   H10  single    0.850  0.020  0.980
 F93  OXT  H11  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
 F93  OH   CZ   CE2  118.38  3.000
 F93  OH   CZ   CE1  123.83  3.000
 F93  CE2  CZ   CE1  117.79  3.000
 F93  CL1  CE1  CD1  119.65  3.000
 F93  CL1  CE1  CZ   118.61  3.000
 F93  CD1  CE1  CZ   121.74  3.000
 F93  H1   CD1  CG   120.71  3.000
 F93  H1   CD1  CE1  119.16  3.000
 F93  CG   CD1  CE1  120.13  3.000
 F93  CB   CG   CD2  120.01  3.000
 F93  CD2  CG   CD1  118.42  3.000
 F93  CB   CG   CD1  121.53  3.000
 F93  H2   CD2  CE2  118.89  3.000
 F93  H2   CD2  CG   119.74  3.000
 F93  CE2  CD2  CG   121.38  3.000
 F93  H3   CE2  CD2  120.50  3.000
 F93  H3   CE2  CZ   118.95  3.000
 F93  CD2  CE2  CZ   120.55  3.000
 F93  H4   CB   OC   111.32  3.000
 F93  H4   CB   CA   107.63  3.000
 F93  OC   CB   CA   106.08  3.000
 F93  H4   CB   CG   107.98  3.000
 F93  OC   CB   CG   113.21  3.000
 F93  CA   CB   CG   110.50  3.000
 F93  H5   CA   N    107.99  3.000
 F93  H5   CA   C    105.79  3.000
 F93  N    CA   C    111.00  2.800
 F93  H5   CA   CB   106.80  3.000
 F93  N    CA   CB   110.40  1.500
 F93  C    CA   CB   110.50  1.500
 F93  OXT  C    O    123.37  3.000
 F93  OXT  C    CA   120.80  1.700
 F93  O    C    CA   120.80  1.700
 F93  H7   N    H6   106.65  3.000
 F93  H7   N    CA   111.32  3.000
 F93  H6   N    CA   109.53  3.000
 F93  H9   OC   CB   108.95  3.000
 F93  H10  OH   CZ   111.23  3.000
 F93  H11  OXT  C    109.57  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
 F93  CONST_01  CG   CD2  CE2  CZ     0.00  0.0  0
 F93  CONST_02  CG   CD1  CE1  CZ     0.00  0.0  0
 F93  CONST_03  CD2  CG   CD1  CE1    0.00  0.0  0
 F93  CONST_04  CD2  CE2  CZ   CE1    0.00  0.0  0
 F93  CONST_05  CE2  CD2  CG   CD1    0.00  0.0  0
 F93  CONST_06  CE2  CZ   CE1  CD1    0.00  0.0  0
 F93  CONST_07  CB   CG   CD1  CE1  180.00  0.0  0
 F93  CONST_08  OH   CZ   CE1  CD1  180.00  0.0  0
 F93  CONST_09  CL1  CE1  CD1  CG   180.00  0.0  0
 F93  CONST_10  OH   CZ   CE2  CD2  180.00  0.0  0
 F93  CONST_11  CB   CG   CD2  CE2  180.00  0.0  0
 F93  CONST_12  CL1  CE1  CZ   CE2  180.00  0.0  0
 F93  CONST_13  H2   CD2  CE2  CZ   180.00  0.0  0
 F93  CONST_14  H1   CD1  CE1  CZ   180.00  0.0  0
 F93  CONST_15  H3   CE2  CZ   CE1  180.00  0.0  0
 F93  CONST_16  H11  OXT  C    CA   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
 F93  chir_01  CB  CA  OC  CG  negativ
 F93  chir_02  CA  N   CB  C   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
 F93  plan-1  CZ   0.020
 F93  plan-1  CE1  0.020
 F93  plan-1  CD1  0.020
 F93  plan-1  CG   0.020
 F93  plan-1  CD2  0.020
 F93  plan-1  CE2  0.020
 F93  plan-1  CB   0.020
 F93  plan-1  OH   0.020
 F93  plan-1  CL1  0.020
 F93  plan-1  H1   0.020
 F93  plan-1  H2   0.020
 F93  plan-1  H3   0.020
 F93  plan-2  CA   0.020
 F93  plan-2  C    0.020
 F93  plan-2  O    0.020
 F93  plan-2  OXT  0.020
 F93  plan-2  H11  0.020

