# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:01:47 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: (2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1
#
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
 M72  M72  '(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid'  ligand  26  14  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M72
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
 M72  O3   O  O     0  -0.438   -8.5041  13.2244  -21.0709
 M72  C    C  C     0   0.515   -8.3254  13.9833  -21.9897
 M72  O    O  OH1   0  -0.578   -7.3123  14.8304  -22.0621
 M72  CA   C  CH1   0  -0.066   -9.2628  14.0618  -23.1858
 M72  OA   O  OH1   0  -0.653   -8.7268  14.7409  -24.2832
 M72  CB   C  CH1   0  -0.028  -10.5551  14.7892  -22.7415
 M72  CG   C  CR6   0   0.086  -11.4686  13.8665  -21.9684
 M72  CD2  C  CR16  0  -0.292  -11.6388  13.9644  -20.5920
 M72  CE2  C  CR16  0  -0.243  -12.4958  13.0948  -19.9284
 M72  CZ   C  CR16  0  -0.267  -13.1913  12.1188  -20.6283
 M72  CE1  C  CR16  0  -0.243  -13.0279  12.0183  -22.0041
 M72  CD1  C  CR16  0  -0.297  -12.1746  12.8888  -22.6656
 M72  O1   O  O2    0  -0.491  -10.2857  15.9213  -21.9655
 M72  C1   C  CH3   0  -0.400   -9.9215  17.0905  -22.6684
 M72  H1   H  HOH1  0   0.481   -6.7578  14.7475  -21.2713
 M72  H2   H  HCH1  0   0.271   -9.5278  13.0294  -23.4460
 M72  H3   H  HOH1  0   0.462   -8.0105  14.2179  -24.6578
 M72  H4   H  HCH1  0   0.258  -11.0714  15.0735  -23.6716
 M72  H5   H  HCR6  0   0.249  -11.1090  14.7174  -20.0257
 M72  H6   H  HCR6  0   0.254  -12.6197  13.1828  -18.8565
 M72  H7   H  HCR6  0   0.254  -13.8584  11.4447  -20.1066
 M72  H8   H  HCR6  0   0.255  -13.5682  11.2667  -22.5650
 M72  H9   H  HCR6  0   0.252  -12.0624  12.8085  -23.7414
 M72  H10  H  HCH3  0   0.233   -9.9972  17.9211  -21.9679
 M72  H11  H  HCH3  0   0.218   -8.9014  17.0535  -23.0531
 M72  H12  H  HCH3  0   0.209  -10.5989  17.2841  -23.5068

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
 M72  OA   CA   single    1.398  0.020  1.398
 M72  CA   CB   single    1.548  0.020  1.548
 M72  CA   C    single    1.522  0.020  1.522
 M72  C1   O1   single    1.412  0.020  1.412
 M72  CB   O1   single    1.399  0.020  1.399
 M72  CB   CG   single    1.511  0.020  1.511
 M72  CD1  CG   aromatic  1.393  0.020  1.393
 M72  CD1  CE1  aromatic  1.387  0.020  1.387
 M72  CG   CD2  aromatic  1.390  0.020  1.390
 M72  CE1  CZ   aromatic  1.389  0.020  1.389
 M72  C    O3   double    1.205  0.020  1.205
 M72  C    O    single    1.323  0.020  1.323
 M72  CD2  CE2  aromatic  1.390  0.020  1.390
 M72  CZ   CE2  aromatic  1.388  0.020  1.388
 M72  O    H1   single    0.850  0.020  0.980
 M72  CA   H2   single    0.970  0.020  1.090
 M72  OA   H3   single    0.850  0.020  0.980
 M72  CB   H4   single    0.970  0.020  1.090
 M72  CD2  H5   single    0.930  0.020  1.080
 M72  CE2  H6   single    0.930  0.020  1.080
 M72  CZ   H7   single    0.930  0.020  1.080
 M72  CE1  H8   single    0.930  0.020  1.080
 M72  CD1  H9   single    0.930  0.020  1.080
 M72  C1   H10  single    0.970  0.020  1.090
 M72  C1   H11  single    0.970  0.020  1.090
 M72  C1   H12  single    0.970  0.020  1.090

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
 M72  CA   C    O    113.32  3.000
 M72  O    C    O3   123.97  3.000
 M72  CA   C    O3   122.71  3.000
 M72  H1   O    C    109.80  3.000
 M72  H2   CA   CB   107.98  3.000
 M72  H2   CA   OA   111.32  3.000
 M72  CB   CA   OA   108.50  3.000
 M72  H2   CA   C    106.66  3.000
 M72  CB   CA   C    108.24  3.000
 M72  OA   CA   C    113.95  3.000
 M72  H3   OA   CA   109.08  3.000
 M72  H4   CB   O1   110.49  3.000
 M72  H4   CB   CG   107.84  3.000
 M72  O1   CB   CG   109.08  3.000
 M72  H4   CB   CA   105.68  3.000
 M72  CG   CB   CA   111.38  3.000
 M72  O1   CB   CA   112.26  3.000
 M72  CD1  CG   CD2  118.87  3.000
 M72  CD2  CG   CB   122.51  3.000
 M72  CD1  CG   CB   118.61  3.000
 M72  H5   CD2  CE2  119.21  3.000
 M72  H5   CD2  CG   120.51  3.000
 M72  CE2  CD2  CG   120.28  3.000
 M72  H6   CE2  CZ   119.94  3.000
 M72  H6   CE2  CD2  119.50  3.000
 M72  CZ   CE2  CD2  120.55  3.000
 M72  H7   CZ   CE1  120.32  3.000
 M72  H7   CZ   CE2  120.25  3.000
 M72  CE1  CZ   CE2  119.43  3.000
 M72  H8   CE1  CD1  119.72  3.000
 M72  H8   CE1  CZ   120.32  3.000
 M72  CD1  CE1  CZ   119.96  3.000
 M72  H9   CD1  CE1  119.35  3.000
 M72  H9   CD1  CG   119.74  3.000
 M72  CE1  CD1  CG   120.91  3.000
 M72  C1   O1   CB   116.34  3.000
 M72  H12  C1   H11  108.32  3.000
 M72  H12  C1   H10  108.33  3.000
 M72  H11  C1   H10  108.52  3.000
 M72  H12  C1   O1   111.59  3.000
 M72  H11  C1   O1   112.87  3.000
 M72  H10  C1   O1   107.06  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
 M72  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 M72  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 M72  CONST_03  CE1  CD1  CG   CD2    0.00   0.0  0
 M72  CONST_04  CE1  CZ   CE2  CD2    0.00   0.0  0
 M72  CONST_05  CD1  CG   CD2  CE2    0.00   0.0  0
 M72  CONST_06  CD1  CE1  CZ   CE2    0.00   0.0  0
 M72  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 M72  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 M72  CONST_09  H8   CE1  CD1  CG   180.00   0.0  0
 M72  CONST_10  H6   CE2  CD2  CG   180.00   0.0  0
 M72  CONST_11  H9   CD1  CG   CD2  180.00   0.0  0
 M72  CONST_12  H7   CZ   CE2  CD2  180.00   0.0  0
 M72  CONST_13  H5   CD2  CE2  CZ   180.00   0.0  0
 M72  CONST_14  H1   O    C    O3     0.00   0.0  0
 M72  Var_01    H10  C1   O1   CB   165.78  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
 M72  chir_01  CA  OA  CB  C   positiv
 M72  chir_02  CB  O1  CA  CG  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
 M72  plan-1  CB   0.020
 M72  plan-1  CG   0.020
 M72  plan-1  CD2  0.020
 M72  plan-1  CE2  0.020
 M72  plan-1  CZ   0.020
 M72  plan-1  CE1  0.020
 M72  plan-1  CD1  0.020
 M72  plan-1  H5   0.020
 M72  plan-1  H6   0.020
 M72  plan-1  H7   0.020
 M72  plan-1  H8   0.020
 M72  plan-1  H9   0.020
 M72  plan-2  O3   0.020
 M72  plan-2  C    0.020
 M72  plan-2  O    0.020
 M72  plan-2  CA   0.020
 M72  plan-2  H1   0.020

