# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:46:28 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1
#
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
 7QV  7QV  (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione  ligand  28  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7QV
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
 7QV  C17  C  CR16  0  -0.271  -0.3599   1.2673  -0.1317
 7QV  C16  C  CR16  0  -0.401  -1.6842   1.6395   0.0637
 7QV  C12  C  CR16  0  -0.483  -2.3101  -0.6884  -0.0936
 7QV  C8   C  CR6   0  -0.028   0.0134  -0.0520  -0.3128
 7QV  C13  C  CR6   0   0.406  -2.6629   0.6522   0.0830
 7QV  C9   C  CR6   0   0.399  -0.9835  -1.0413  -0.2856
 7QV  C2   C  CR5   0   0.551   2.1556  -0.6832   0.8309
 7QV  C4   C  CR5   0   0.706   3.2427   0.9406  -0.3332
 7QV  C7   C  CR15  0  -0.167   1.4484  -0.4524  -0.4969
 7QV  C15  C  CH3   0  -0.438  -4.3998   2.2149   0.4904
 7QV  C11  C  CH3   0  -0.439  -1.5234  -3.3485  -0.4730
 7QV  N3   N  NR15  0  -0.690   3.2074   0.1857   0.8149
 7QV  O6   O  O     0  -0.429   4.0359   1.7841  -0.6314
 7QV  O5   O  O     0  -0.451   2.2150   0.5830  -1.1089
 7QV  O14  O  O2    0  -0.468  -3.9726   0.8851   0.2649
 7QV  O10  O  O2    0  -0.467  -0.5667  -2.3053  -0.4563
 7QV  H1   H  HCR6  0   0.265   0.3875   2.0498  -0.1486
 7QV  H2   H  HCR6  0   0.281  -1.9207   2.6857   0.1946
 7QV  H3   H  HCR6  0   0.291  -3.0952  -1.4320  -0.0720
 7QV  H4   H  HCR5  0   0.332   1.5371  -1.3525  -1.1114
 7QV  H5   H  HCH3  0   0.231  -3.9454   2.6410   1.3880
 7QV  H6   H  HCH3  0   0.231  -4.1801   2.8650  -0.3602
 7QV  H7   H  HCH3  0   0.261  -5.4771   2.1724   0.6292
 7QV  H8   H  HCH3  0   0.234  -2.2537  -3.2162  -1.2747
 7QV  H9   H  HCH3  0   0.265  -0.9715  -4.2686  -0.6450
 7QV  H10  H  HCH3  0   0.234  -2.0521  -3.4261   0.4797
 7QV  H11  H  HNR5  0   0.444   3.8735   0.3029   1.5669
 7QV  O1   O  O     0  -0.397   1.8480  -1.4503   1.7019

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
 7QV  C15  O14  single    1.415  0.020  1.415
 7QV  O14  C13  single    1.343  0.020  1.343
 7QV  O1   C2   double    1.201  0.020  1.201
 7QV  C13  C16  aromatic  1.390  0.020  1.390
 7QV  C13  C12  aromatic  1.397  0.020  1.397
 7QV  C16  C17  aromatic  1.389  0.020  1.389
 7QV  C12  C9   aromatic  1.386  0.020  1.386
 7QV  C17  C8   aromatic  1.383  0.020  1.383
 7QV  C2   C7   single    1.522  0.020  1.522
 7QV  C2   N3   single    1.364  0.020  1.364
 7QV  C9   C8   aromatic  1.405  0.020  1.405
 7QV  C9   O10  single    1.342  0.020  1.342
 7QV  C8   C7   single    1.501  0.020  1.501
 7QV  O10  C11  single    1.415  0.020  1.415
 7QV  C7   O5   single    1.426  0.020  1.426
 7QV  N3   C4   single    1.374  0.020  1.374
 7QV  C4   O5   single    1.336  0.020  1.336
 7QV  C4   O6   double    1.196  0.020  1.196
 7QV  C17  H1   single    0.930  0.020  1.080
 7QV  C16  H2   single    0.930  0.020  1.080
 7QV  C12  H3   single    0.930  0.020  1.080
 7QV  C7   H4   single    0.970  0.020  1.090
 7QV  C15  H5   single    0.970  0.020  1.090
 7QV  C15  H6   single    0.970  0.020  1.090
 7QV  C15  H7   single    0.970  0.020  1.090
 7QV  C11  H8   single    0.970  0.020  1.090
 7QV  C11  H9   single    0.970  0.020  1.090
 7QV  C11  H10  single    0.970  0.020  1.090
 7QV  N3   H11  single    0.860  0.020  1.020

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
 7QV  H1   C17  C8   120.08  3.000
 7QV  H1   C17  C16  117.82  3.000
 7QV  C8   C17  C16  122.09  3.000
 7QV  H2   C16  C13  122.13  3.000
 7QV  H2   C16  C17  119.01  3.000
 7QV  C13  C16  C17  118.86  3.000
 7QV  H3   C12  C9   121.49  3.000
 7QV  H3   C12  C13  118.28  3.000
 7QV  C9   C12  C13  120.22  3.000
 7QV  C7   C8   C9   119.53  3.000
 7QV  C7   C8   C17  121.91  3.000
 7QV  C9   C8   C17  118.53  3.000
 7QV  O14  C13  C12  115.45  3.000
 7QV  C12  C13  C16  120.12  3.000
 7QV  O14  C13  C16  124.43  3.000
 7QV  O10  C9   C8   116.14  3.000
 7QV  O10  C9   C12  123.69  3.000
 7QV  C8   C9   C12  120.17  3.000
 7QV  O1   C2   N3   127.80  3.000
 7QV  N3   C2   C7   104.56  3.000
 7QV  O1   C2   C7   127.64  3.000
 7QV  O5   C4   O6   123.65  3.000
 7QV  O6   C4   N3   127.79  3.000
 7QV  O5   C4   N3   108.55  3.000
 7QV  H4   C7   O5   108.23  3.000
 7QV  H4   C7   C2   109.14  3.000
 7QV  O5   C7   C2   103.57  3.000
 7QV  H4   C7   C8   111.47  3.000
 7QV  O5   C7   C8   111.88  3.000
 7QV  C2   C7   C8   112.19  3.000
 7QV  H7   C15  H6   108.78  3.000
 7QV  H7   C15  H5   108.81  3.000
 7QV  H6   C15  H5   108.90  3.000
 7QV  H7   C15  O14  106.43  3.000
 7QV  H6   C15  O14  111.99  3.000
 7QV  H5   C15  O14  111.83  3.000
 7QV  H10  C11  H9   108.89  3.000
 7QV  H10  C11  H8   108.97  3.000
 7QV  H9   C11  H8   109.02  3.000
 7QV  H10  C11  O10  111.67  3.000
 7QV  H9   C11  O10  106.42  3.000
 7QV  H8   C11  O10  111.79  3.000
 7QV  H11  N3   C4   122.72  3.000
 7QV  H11  N3   C2   124.94  3.000
 7QV  C4   N3   C2   112.29  3.000
 7QV  C7   O5   C4   111.01  3.000
 7QV  C15  O14  C13  118.63  3.000
 7QV  C11  O10  C9   119.07  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
 7QV  CONST_01  C12  C13  C16  C17    0.00   0.0  0
 7QV  CONST_02  C12  C9   C8   C17    0.00   0.0  0
 7QV  CONST_03  C9   C12  C13  C16    0.00   0.0  0
 7QV  CONST_04  C9   C8   C17  C16    0.00   0.0  0
 7QV  CONST_05  C13  C16  C17  C8     0.00   0.0  0
 7QV  CONST_06  C13  C12  C9   C8     0.00   0.0  0
 7QV  CONST_07  C7   C8   C17  C16  180.00   0.0  0
 7QV  CONST_08  C7   C8   C9   C12  180.00   0.0  0
 7QV  CONST_09  C7   C2   N3   C4     0.00   0.0  0
 7QV  CONST_10  O14  C13  C16  C17  180.00   0.0  0
 7QV  CONST_11  O10  C9   C8   C17  180.00   0.0  0
 7QV  CONST_12  O10  C9   C12  C13  180.00   0.0  0
 7QV  CONST_13  O14  C13  C12  C9   180.00   0.0  0
 7QV  CONST_14  O10  C9   C8   C7     0.00   0.0  0
 7QV  CONST_15  O1   C2   N3   C4   180.00   0.0  0
 7QV  CONST_16  H3   C12  C13  C16  180.00   0.0  0
 7QV  CONST_17  H2   C16  C13  C12  180.00   0.0  0
 7QV  CONST_18  H1   C17  C16  C13  180.00   0.0  0
 7QV  CONST_19  H11  N3   C2   C7   180.00   0.0  0
 7QV  Var_01    O5   C4   N3   C2    -0.29  30.0  1
 7QV  Var_02    N3   C4   O5   C7    -0.48  30.0  1
 7QV  Var_03    H5   C15  O14  C13  -60.20  30.0  3
 7QV  Var_04    H8   C11  O10  C9    59.77  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
 7QV  chir_01  C7  C2  C8  O5  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
 7QV  plan-1  C17  0.020
 7QV  plan-1  C16  0.020
 7QV  plan-1  C12  0.020
 7QV  plan-1  C8   0.020
 7QV  plan-1  C13  0.020
 7QV  plan-1  C9   0.020
 7QV  plan-1  C7   0.020
 7QV  plan-1  O14  0.020
 7QV  plan-1  O10  0.020
 7QV  plan-1  H1   0.020
 7QV  plan-1  H2   0.020
 7QV  plan-1  H3   0.020
 7QV  plan-2  C4   0.020
 7QV  plan-2  N3   0.020
 7QV  plan-2  O6   0.020
 7QV  plan-2  O5   0.020
 7QV  plan-3  C2   0.020
 7QV  plan-3  C4   0.020
 7QV  plan-3  C7   0.020
 7QV  plan-3  N3   0.020
 7QV  plan-3  H11  0.020
 7QV  plan-3  O1   0.020

