# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 02:08:31 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1oc(CCO)c(n1)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
 L4A  L4A  '2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid'  ligand  25  14  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L4A
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
 L4A  C1   C  CR5   0   0.469   1.4093   0.1065  -0.4099
 L4A  C2   C  CR5   0  -0.041  -0.4717   1.0082  -0.0728
 L4A  C3   C  CR5   0   0.388  -0.6072  -0.3031   0.2587
 L4A  C4   C  CH2   0  -0.573  -1.7164  -1.1634   0.7280
 L4A  C5   C  CH2   0  -0.137  -2.4986  -1.7513  -0.4441
 L4A  C6   C  C     0   0.455  -1.5098   2.0368  -0.0156
 L4A  C7   C  CH2   0  -0.572   2.8175  -0.2401  -0.7138
 L4A  O1   O  O     0  -0.409   0.5940  -0.8729   0.0386
 L4A  O2   O  OH1   0  -0.667  -3.5168  -2.5646   0.0859
 L4A  O3   O  O     0  -0.439  -2.6526   1.8148   0.3121
 L4A  O4   O  OH1   0  -0.588  -1.0580   3.2312  -0.3633
 L4A  O6   O  OH1   0  -0.667   4.9326  -0.8528   0.1531
 L4A  C8   C  CH2   0  -0.140   3.6132  -0.5638   0.5473
 L4A  N1   N  N     0  -0.413   0.8225   1.2442  -0.4908
 L4A  H1   H  HCH2  0   0.274  -1.3105  -1.9704   1.3421
 L4A  H2   H  HCH2  0   0.273  -2.3865  -0.5730   1.3517
 L4A  H3   H  HCH2  0   0.207  -2.9042  -0.9302  -1.0467
 L4A  H4   H  HCH2  0   0.206  -1.8167  -2.3193  -1.0886
 L4A  H5   H  HCH2  0   0.276   2.8480  -1.0922  -1.3979
 L4A  H6   H  HCH2  0   0.276   3.2637   0.6138  -1.2245
 L4A  H7   H  HOH1  0   0.458  -4.0221  -2.9279  -0.6470
 L4A  H8   H  HOH1  0   0.489  -1.7751   3.8809  -0.3091
 L4A  H9   H  HOH1  0   0.458   5.4387  -1.0735   0.9402
 L4A  H10  H  HCH2  0   0.209   3.5684   0.2946   1.2286
 L4A  H11  H  HCH2  0   0.207   3.1523  -1.4125   1.0666

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
 L4A  O3  C6   double    1.209  0.020  1.209
 L4A  O4  C6   single    1.323  0.020  1.323
 L4A  C6  C2   single    1.463  0.020  1.463
 L4A  C2  N1   aromatic  1.380  0.020  1.380
 L4A  C2  C3   aromatic  1.359  0.020  1.359
 L4A  N1  C1   aromatic  1.283  0.020  1.283
 L4A  C4  C3   single    1.480  0.020  1.480
 L4A  C4  C5   single    1.527  0.020  1.527
 L4A  C3  O1   aromatic  1.348  0.020  1.348
 L4A  C1  O1   aromatic  1.351  0.020  1.351
 L4A  C1  C7   single    1.482  0.020  1.482
 L4A  C5  O2   single    1.407  0.020  1.407
 L4A  O6  C8   single    1.407  0.020  1.407
 L4A  C7  C8   single    1.526  0.020  1.526
 L4A  C4  H1   single    0.970  0.020  1.090
 L4A  C4  H2   single    0.970  0.020  1.090
 L4A  C5  H3   single    0.970  0.020  1.090
 L4A  C5  H4   single    0.970  0.020  1.090
 L4A  C7  H5   single    0.970  0.020  1.090
 L4A  C7  H6   single    0.970  0.020  1.090
 L4A  O2  H7   single    0.850  0.020  0.980
 L4A  O4  H8   single    0.850  0.020  0.980
 L4A  O6  H9   single    0.850  0.020  0.980
 L4A  C8  H10  single    0.970  0.020  1.090
 L4A  C8  H11  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
 L4A  N1   C1  O1   112.82  3.000
 L4A  O1   C1  C7   118.17  3.000
 L4A  N1   C1  C7   129.00  3.000
 L4A  N1   C2  C6   123.85  3.000
 L4A  N1   C2  C3   109.41  3.000
 L4A  C6   C2  C3   126.74  3.000
 L4A  O1   C3  C4   118.30  3.000
 L4A  O1   C3  C2   106.21  3.000
 L4A  C4   C3  C2   135.46  3.000
 L4A  H2   C4  H1   107.89  3.000
 L4A  H2   C4  C5   109.45  3.000
 L4A  H1   C4  C5   109.72  3.000
 L4A  H2   C4  C3   109.12  3.000
 L4A  H1   C4  C3   109.22  3.000
 L4A  C5   C4  C3   111.37  3.000
 L4A  H4   C5  H3   107.15  3.000
 L4A  H4   C5  O2   111.83  3.000
 L4A  H3   C5  O2   111.86  3.000
 L4A  H4   C5  C4   109.39  3.000
 L4A  H3   C5  C4   108.85  3.000
 L4A  O2   C5  C4   107.71  3.000
 L4A  O4   C6  O3   124.02  3.000
 L4A  O4   C6  C2   112.47  3.000
 L4A  O3   C6  C2   123.52  3.000
 L4A  H6   C7  H5   107.81  3.000
 L4A  H6   C7  C8   109.87  3.000
 L4A  H5   C7  C8   109.71  3.000
 L4A  H6   C7  C1   107.56  3.000
 L4A  H5   C7  C1   109.70  3.000
 L4A  C8   C7  C1   112.07  3.000
 L4A  C3   O1  C1   106.60  3.000
 L4A  H7   O2  C5   108.15  3.000
 L4A  H8   O4  C6   109.73  3.000
 L4A  H9   O6  C8   108.14  3.000
 L4A  H11  C8  H10  107.12  3.000
 L4A  H11  C8  O6   111.58  3.000
 L4A  H10  C8  O6   111.90  3.000
 L4A  H11  C8  C7   109.66  3.000
 L4A  H10  C8  C7   109.03  3.000
 L4A  O6   C8  C7   107.52  3.000
 L4A  C2   N1  C1   104.96  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
 L4A  CONST_01  C3  C2  N1  C1     0.00   0.0  0
 L4A  CONST_02  C2  C3  O1  C1     0.00   0.0  0
 L4A  CONST_03  O1  C1  N1  C2     0.00   0.0  0
 L4A  CONST_04  N1  C1  O1  C3     0.00   0.0  0
 L4A  CONST_05  N1  C2  C3  O1     0.00   0.0  0
 L4A  CONST_06  C6  C2  N1  C1   180.00   0.0  0
 L4A  CONST_07  C4  C3  O1  C1   180.00   0.0  0
 L4A  CONST_08  C7  C1  N1  C2   180.00   0.0  0
 L4A  CONST_09  C7  C1  O1  C3   180.00   0.0  0
 L4A  CONST_10  N1  C2  C3  C4   180.00   0.0  0
 L4A  CONST_11  O1  C3  C2  C6   180.00   0.0  0
 L4A  CONST_12  H8  O4  C6  C2   180.00   0.0  0
 L4A  Var_01    C5  C4  C3  C2    87.86  30.0  1
 L4A  Var_02    O3  C6  C2  C3    -2.08  30.0  2
 L4A  Var_03    C8  C7  C1  O1   -69.15  30.0  2
 L4A  Var_04    O6  C8  C7  C1  -178.93  30.0  3
 L4A  Var_05    O2  C5  C4  C3   179.24  30.0  3

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
 L4A  plan-1  C1  0.020
 L4A  plan-1  C2  0.020
 L4A  plan-1  C3  0.020
 L4A  plan-1  C4  0.020
 L4A  plan-1  C6  0.020
 L4A  plan-1  C7  0.020
 L4A  plan-1  O1  0.020
 L4A  plan-1  N1  0.020
 L4A  plan-2  C2  0.020
 L4A  plan-2  C6  0.020
 L4A  plan-2  O3  0.020
 L4A  plan-2  O4  0.020
 L4A  plan-2  H8  0.020

