# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 17:09:56 2020
#   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  25  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.614   3.1641  -1.4341  -0.5469
 M72  C    C  C      0   0.383   2.7276  -0.5635   0.2431
 M72  O    O  OC    -1  -0.584   3.3649   0.3432   0.7939
 M72  CA   C  CH1    0  -0.089   1.2100  -0.6839   0.5223
 M72  OA   O  OH1    0  -0.684   0.7994  -1.9997   0.2624
 M72  CB   C  CH1    0  -0.020   0.4126   0.2785  -0.3798
 M72  CG   C  CR6    0   0.110  -1.0728   0.0788  -0.1828
 M72  CD2  C  CR16   0  -0.309  -1.8080  -0.7032  -1.0660
 M72  CE2  C  CR16   0  -0.246  -3.1673  -0.9121  -0.8698
 M72  CZ   C  CR16   0  -0.271  -3.8093  -0.3354   0.2178
 M72  CE1  C  CR16   0  -0.243  -3.0830   0.4510   1.1043
 M72  CD1  C  CR16   0  -0.293  -1.7246   0.6545   0.9057
 M72  O1   O  O2     0  -0.478   0.8133   1.5911  -0.0899
 M72  C1   C  CH3    0  -0.401   0.3679   2.5390  -1.0281
 M72  H2   H  HCH1   0   0.212   1.0036  -0.4309   1.5697
 M72  H3   H  HOH1   0   0.426   1.5249  -2.3339  -0.2959
 M72  H4   H  HCH1   0   0.211   0.6589   0.0281  -1.4256
 M72  H5   H  HCR6   0   0.242  -1.3154  -1.1470  -1.9228
 M72  H6   H  HCR6   0   0.252  -3.7256  -1.5221  -1.5686
 M72  H7   H  HCR6   0   0.252  -4.8689  -0.4934   0.3729
 M72  H8   H  HCR6   0   0.251  -3.5771   0.9078   1.9525
 M72  H9   H  HCR6   0   0.247  -1.1706   1.2728   1.6021
 M72  H10  H  HCH3   0   0.206  -0.7227   2.6399  -1.0422
 M72  H11  H  HCH3   0   0.234   0.7958   3.5026  -0.7536
 M72  H12  H  HCH3   0   0.206   0.6970   2.2908  -2.0442

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    1.403  0.020  1.403
 M72  CA   CB   single    1.541  0.020  1.541
 M72  CA   C    single    1.548  0.020  1.548
 M72  C1   O1   single    1.406  0.020  1.406
 M72  CB   O1   single    1.403  0.020  1.403
 M72  CB   CG   single    1.512  0.020  1.512
 M72  CD1  CG   aromatic  1.393  0.020  1.393
 M72  CD1  CE1  aromatic  1.388  0.020  1.388
 M72  CG   CD2  aromatic  1.390  0.020  1.390
 M72  CE1  CZ   aromatic  1.390  0.020  1.390
 M72  C    O3   deloc     1.254  0.020  1.254
 M72  C    O    deloc     1.238  0.020  1.238
 M72  CD2  CE2  aromatic  1.389  0.020  1.389
 M72  CZ   CE2  aromatic  1.388  0.020  1.388
 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    118.79  3.000
 M72  O    C    O3   127.57  3.000
 M72  CA   C    O3   113.64  3.000
 M72  H2   CA   CB   108.51  3.000
 M72  H2   CA   OA   109.76  3.000
 M72  CB   CA   OA   109.01  3.000
 M72  H2   CA   C    109.80  3.000
 M72  CB   CA   C    110.68  3.000
 M72  OA   CA   C    109.06  3.000
 M72  H3   OA   CA   102.12  3.000
 M72  H4   CB   O1   110.15  3.000
 M72  H4   CB   CG   108.24  3.000
 M72  O1   CB   CG   112.17  3.000
 M72  H4   CB   CA   107.31  3.000
 M72  CG   CB   CA   110.46  3.000
 M72  O1   CB   CA   108.39  3.000
 M72  CD1  CG   CD2  118.78  3.000
 M72  CD2  CG   CB   120.74  3.000
 M72  CD1  CG   CB   120.46  3.000
 M72  H5   CD2  CE2  119.67  3.000
 M72  H5   CD2  CG   119.51  3.000
 M72  CE2  CD2  CG   120.82  3.000
 M72  H6   CE2  CZ   120.08  3.000
 M72  H6   CE2  CD2  119.88  3.000
 M72  CZ   CE2  CD2  120.04  3.000
 M72  H7   CZ   CE1  120.18  3.000
 M72  H7   CZ   CE2  120.28  3.000
 M72  CE1  CZ   CE2  119.54  3.000
 M72  H8   CE1  CD1  119.80  3.000
 M72  H8   CE1  CZ   119.99  3.000
 M72  CD1  CE1  CZ   120.21  3.000
 M72  H9   CD1  CE1  119.48  3.000
 M72  H9   CD1  CG   119.92  3.000
 M72  CE1  CD1  CG   120.61  3.000
 M72  C1   O1   CB   113.73  3.000
 M72  H12  C1   H11  108.40  3.000
 M72  H12  C1   H10  107.92  3.000
 M72  H11  C1   H10  108.23  3.000
 M72  H12  C1   O1   111.75  3.000
 M72  H11  C1   O1   107.68  3.000
 M72  H10  C1   O1   112.71  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  Var_01    H10  C1   O1   CB    65.04  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

