# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 17:57:49 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@H](O)c1ccccc1)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
 M74  M74  '(2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid'  ligand  22  13  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M74
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
 M74  O3   O  OC    -1  -0.591  -2.9601  -1.4333   0.2152
 M74  C    C  C      0   0.405  -2.6535  -0.3245  -0.2440
 M74  O    O  O      0  -0.605  -3.4120   0.6362  -0.5063
 M74  CA   C  CH1    0  -0.130  -1.1607  -0.0673  -0.5569
 M74  CB   C  CH1    0  -0.037  -0.3021  -0.2568   0.6981
 M74  O1   O  OH1    0  -0.668  -0.6908   0.6549   1.6954
 M74  CG   C  CR6    0   0.115   1.1706  -0.1655   0.3591
 M74  CD2  C  CR16   0  -0.328   1.9252   0.9694   0.6351
 M74  CE2  C  CR16   0  -0.240   3.2675   1.0319   0.2790
 M74  CZ   C  CR16   0  -0.274   3.8758  -0.0403  -0.3579
 M74  CE1  C  CR16   0  -0.242   3.1310  -1.1808  -0.6338
 M74  CD1  C  CR16   0  -0.300   1.7921  -1.2393  -0.2766
 M74  O2   O  OH1    0  -0.688  -1.0036   1.2405  -1.0435
 M74  H2   H  HCH1   0   0.222  -0.8414  -0.8045  -1.3078
 M74  H3   H  HCH1   0   0.248  -0.5064  -1.2592   1.0851
 M74  H4   H  HOH1   0   0.439  -0.8163   1.5120   1.2703
 M74  H5   H  HCR6   0   0.238   1.4781   1.8143   1.1421
 M74  H6   H  HCR6   0   0.252   3.8396   1.9235   0.5036
 M74  H7   H  HCR6   0   0.252   4.9216   0.0095  -0.6326
 M74  H8   H  HCR6   0   0.252   3.5948  -2.0280  -1.1227
 M74  H9   H  HCR6   0   0.245   1.2227  -2.1370  -0.4927
 M74  H10  H  HOH1   0   0.434  -1.9262   1.5627  -1.0637

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
 M74  O2   CA   single    1.404  0.020  1.404
 M74  CA   CB   single    1.532  0.020  1.532
 M74  CA   C    single    1.547  0.020  1.547
 M74  CB   O1   single    1.406  0.020  1.406
 M74  CB   CG   single    1.514  0.020  1.514
 M74  CD2  CG   aromatic  1.391  0.020  1.391
 M74  CD2  CE2  aromatic  1.390  0.020  1.390
 M74  CG   CD1  aromatic  1.394  0.020  1.394
 M74  CE2  CZ   aromatic  1.388  0.020  1.388
 M74  C    O    deloc     1.252  0.020  1.252
 M74  C    O3   deloc     1.239  0.020  1.239
 M74  CD1  CE1  aromatic  1.387  0.020  1.387
 M74  CZ   CE1  aromatic  1.390  0.020  1.390
 M74  CA   H2   single    0.970  0.020  1.090
 M74  CB   H3   single    0.970  0.020  1.090
 M74  O1   H4   single    0.850  0.020  0.980
 M74  CD2  H5   single    0.930  0.020  1.080
 M74  CE2  H6   single    0.930  0.020  1.080
 M74  CZ   H7   single    0.930  0.020  1.080
 M74  CE1  H8   single    0.930  0.020  1.080
 M74  CD1  H9   single    0.930  0.020  1.080
 M74  O2   H10  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
 M74  CA   C    O    114.51  3.000
 M74  O    C    O3   127.93  3.000
 M74  CA   C    O3   117.56  3.000
 M74  H2   CA   O2   110.81  3.000
 M74  H2   CA   CB   108.28  3.000
 M74  O2   CA   CB   109.65  3.000
 M74  H2   CA   C    107.87  3.000
 M74  CB   CA   C    110.76  3.000
 M74  O2   CA   C    109.45  3.000
 M74  H3   CB   CG   108.44  3.000
 M74  H3   CB   O1   106.96  3.000
 M74  CG   CB   O1   112.87  3.000
 M74  H3   CB   CA   107.37  3.000
 M74  CG   CB   CA   110.74  3.000
 M74  O1   CB   CA   110.23  3.000
 M74  H4   O1   CB   107.43  3.000
 M74  CD1  CG   CD2  118.50  3.000
 M74  CD1  CG   CB   119.30  3.000
 M74  CD2  CG   CB   122.19  3.000
 M74  H5   CD2  CE2  118.94  3.000
 M74  H5   CD2  CG   120.40  3.000
 M74  CE2  CD2  CG   120.66  3.000
 M74  H6   CE2  CZ   119.99  3.000
 M74  H6   CE2  CD2  119.60  3.000
 M74  CZ   CE2  CD2  120.41  3.000
 M74  H7   CZ   CE1  120.33  3.000
 M74  H7   CZ   CE2  120.30  3.000
 M74  CE1  CZ   CE2  119.36  3.000
 M74  H8   CE1  CD1  119.79  3.000
 M74  H8   CE1  CZ   120.16  3.000
 M74  CD1  CE1  CZ   120.05  3.000
 M74  H9   CD1  CE1  119.36  3.000
 M74  H9   CD1  CG   119.62  3.000
 M74  CE1  CD1  CG   121.02  3.000
 M74  H10  O2   CA   102.03  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
 M74  CONST_01  CZ   CE2  CD2  CG     0.00  0.0  0
 M74  CONST_02  CZ   CE1  CD1  CG     0.00  0.0  0
 M74  CONST_03  CE1  CD1  CG   CD2    0.00  0.0  0
 M74  CONST_04  CE1  CZ   CE2  CD2    0.00  0.0  0
 M74  CONST_05  CD1  CG   CD2  CE2    0.00  0.0  0
 M74  CONST_06  CD1  CE1  CZ   CE2    0.00  0.0  0
 M74  CONST_07  CE2  CD2  CG   CB   180.00  0.0  0
 M74  CONST_08  CE1  CD1  CG   CB   180.00  0.0  0
 M74  CONST_09  H6   CE2  CD2  CG   180.00  0.0  0
 M74  CONST_10  H8   CE1  CD1  CG   180.00  0.0  0
 M74  CONST_11  H9   CD1  CG   CD2  180.00  0.0  0
 M74  CONST_12  H7   CZ   CE2  CD2  180.00  0.0  0
 M74  CONST_13  H5   CD2  CE2  CZ   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
 M74  chir_01  CA  O2  CB  C   negativ
 M74  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
 M74  plan-1  CB   0.020
 M74  plan-1  CG   0.020
 M74  plan-1  CD2  0.020
 M74  plan-1  CE2  0.020
 M74  plan-1  CZ   0.020
 M74  plan-1  CE1  0.020
 M74  plan-1  CD1  0.020
 M74  plan-1  H5   0.020
 M74  plan-1  H6   0.020
 M74  plan-1  H7   0.020
 M74  plan-1  H8   0.020
 M74  plan-1  H9   0.020
 M74  plan-2  O3   0.020
 M74  plan-2  C    0.020
 M74  plan-2  O    0.020
 M74  plan-2  CA   0.020

