# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:49:11 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3scnc3
#
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
 917  917  N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide  ligand  37  22  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_917
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
 917  C13  C  CR16  0  -0.316  -0.9591   0.9449   0.6902
 917  C15  C  CR6   0   0.137  -3.0207  -0.1191   0.0023
 917  C17  C  CR16  0  -0.280  -0.9032  -1.2877  -0.1880
 917  C21  C  CR15  0  -0.213  -6.8654   0.2611  -0.1114
 917  C01  C  CH3   0  -0.774   7.6906  -0.2311  -0.2684
 917  C02  C  C     0   0.522   6.4487   0.6040  -0.0891
 917  C05  C  CH2   0  -0.313   4.0486   0.7507  -0.5511
 917  C06  C  CR15  0  -0.020   3.3443   0.5017   0.7747
 917  C07  C  CH2   0  -0.331   1.9113   1.0291   0.7840
 917  C09  C  CR5   0   0.706   1.9347  -1.2890   0.7630
 917  C12  C  CR6   0   0.369  -0.2249  -0.1914   0.3515
 917  C14  C  CR16  0  -0.308  -2.3318   0.9773   0.5165
 917  C16  C  CR16  0  -0.312  -2.2757  -1.2479  -0.3438
 917  C18  C  CR5   0  -0.272  -4.4674  -0.1022  -0.1874
 917  C19  C  CR15  0  -0.046  -5.2249  -0.8296  -1.0619
 917  N04  N  NH1   0  -0.622   5.3294   0.1009  -0.6420
 917  N08  N  NR5   0  -0.617   1.1620  -0.1867   0.5299
 917  N20  N  N     0  -0.353  -6.5689  -0.6194  -1.0116
 917  O03  O  O     0  -0.503   6.4656   1.6778   0.4974
 917  O11  O  O     0  -0.462   3.1952  -0.9064   0.9881
 917  S22  S  S2    0   0.220  -5.5208   0.8966   0.7457
 917  H1   H  HCR6  0   0.286  -0.4741   1.8190   1.1014
 917  H2   H  HCR6  0   0.280  -0.3742  -2.1778  -0.4885
 917  H3   H  HCR5  0   0.306  -7.8702   0.5941   0.1087
 917  H4   H  HCH3  0   0.270   8.3593   0.2648  -0.9730
 917  H5   H  HCH3  0   0.264   8.2172  -0.3085   0.6815
 917  H6   H  HCH3  0   0.249   7.4885  -1.2342  -0.6394
 917  H7   H  HCH2  0   0.272   3.4275   0.3953  -1.3756
 917  H8   H  HCH2  0   0.269   4.1640   1.8281  -0.6786
 917  H9   H  HCR5  0   0.286   3.9304   0.9036   1.6000
 917  H10  H  HCH2  0   0.283   1.6450   1.4730   1.7457
 917  H11  H  HCH2  0   0.284   1.7401   1.7713   0.0027
 917  H12  H  HCR6  0   0.261  -2.8602   1.8842   0.7844
 917  H13  H  HCR6  0   0.262  -2.7723  -2.1239  -0.7399
 917  H14  H  HCR5  0   0.275  -4.8219  -1.5298  -1.7811
 917  H15  H  HNH1  0   0.407   5.3624  -0.8136  -1.0601
 917  O10  O  O     0  -0.466   1.6041  -2.4461   0.7874

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
 917  O10  C09  double    1.204  0.020  1.204
 917  C09  O11  single    1.336  0.020  1.336
 917  C09  N08  single    1.366  0.020  1.366
 917  O11  C06  single    1.432  0.020  1.432
 917  C17  C16  aromatic  1.382  0.020  1.382
 917  C17  C12  aromatic  1.397  0.020  1.397
 917  N08  C12  single    1.398  0.020  1.398
 917  N08  C07  single    1.451  0.020  1.451
 917  C06  C07  single    1.527  0.020  1.527
 917  C06  C05  single    1.522  0.020  1.522
 917  C16  C15  aromatic  1.396  0.020  1.396
 917  C12  C13  aromatic  1.395  0.020  1.395
 917  S22  C18  aromatic  1.726  0.020  1.726
 917  S22  C21  aromatic  1.717  0.020  1.717
 917  C05  N04  single    1.439  0.020  1.439
 917  C15  C18  single    1.459  0.020  1.459
 917  C15  C14  aromatic  1.393  0.020  1.393
 917  N04  C02  single    1.346  0.020  1.346
 917  C18  C19  aromatic  1.367  0.020  1.367
 917  C13  C14  aromatic  1.384  0.020  1.384
 917  C21  N20  aromatic  1.294  0.020  1.294
 917  C02  O03  double    1.224  0.020  1.224
 917  C02  C01  single    1.507  0.020  1.507
 917  C19  N20  aromatic  1.361  0.020  1.361
 917  C13  H1   single    0.930  0.020  1.080
 917  C17  H2   single    0.930  0.020  1.080
 917  C21  H3   single    0.930  0.020  1.080
 917  C01  H4   single    0.970  0.020  1.090
 917  C01  H5   single    0.970  0.020  1.090
 917  C01  H6   single    0.970  0.020  1.090
 917  C05  H7   single    0.970  0.020  1.090
 917  C05  H8   single    0.970  0.020  1.090
 917  C06  H9   single    0.970  0.020  1.090
 917  C07  H10  single    0.970  0.020  1.090
 917  C07  H11  single    0.970  0.020  1.090
 917  C14  H12  single    0.930  0.020  1.080
 917  C16  H13  single    0.930  0.020  1.080
 917  C19  H14  single    0.930  0.020  1.080
 917  N04  H15  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
 917  H1   C13  C14  118.28  3.000
 917  H1   C13  C12  121.00  3.000
 917  C14  C13  C12  120.71  3.000
 917  C18  C15  C16  120.41  3.000
 917  C18  C15  C14  121.95  3.000
 917  C16  C15  C14  117.64  3.000
 917  H2   C17  C16  118.66  3.000
 917  H2   C17  C12  121.14  3.000
 917  C16  C17  C12  120.20  3.000
 917  H3   C21  S22  120.82  3.000
 917  H3   C21  N20  124.36  3.000
 917  S22  C21  N20  114.83  3.000
 917  H6   C01  H5   108.76  3.000
 917  H6   C01  H4   108.22  3.000
 917  H5   C01  H4   107.42  3.000
 917  H6   C01  C02  113.47  3.000
 917  H5   C01  C02  109.52  3.000
 917  H4   C01  C02  109.28  3.000
 917  O03  C02  N04  122.43  3.000
 917  O03  C02  C01  122.13  3.000
 917  N04  C02  C01  115.42  3.000
 917  H8   C05  H7   107.06  3.000
 917  H8   C05  N04  110.14  3.000
 917  H7   C05  N04  108.16  3.000
 917  H8   C05  C06  108.20  3.000
 917  H7   C05  C06  109.96  3.000
 917  N04  C05  C06  113.14  3.000
 917  H9   C06  O11  107.82  3.000
 917  H9   C06  C07  111.90  3.000
 917  O11  C06  C07  103.94  3.000
 917  H9   C06  C05  110.54  3.000
 917  C07  C06  C05  112.53  3.000
 917  O11  C06  C05  109.81  3.000
 917  H11  C07  H10  108.40  3.000
 917  H11  C07  N08  111.32  3.000
 917  H10  C07  N08  111.66  3.000
 917  H11  C07  C06  112.19  3.000
 917  H10  C07  C06  112.00  3.000
 917  N08  C07  C06  101.20  3.000
 917  O11  C09  O10  122.06  3.000
 917  O11  C09  N08  109.34  3.000
 917  O10  C09  N08  128.59  3.000
 917  N08  C12  C17  122.23  3.000
 917  N08  C12  C13  119.24  3.000
 917  C17  C12  C13  118.52  3.000
 917  H12  C14  C15  120.59  3.000
 917  H12  C14  C13  118.19  3.000
 917  C15  C14  C13  121.22  3.000
 917  H13  C16  C17  118.28  3.000
 917  H13  C16  C15  120.03  3.000
 917  C17  C16  C15  121.69  3.000
 917  S22  C18  C19  108.40  3.000
 917  C19  C18  C15  128.80  3.000
 917  S22  C18  C15  122.79  3.000
 917  H14  C19  N20  119.50  3.000
 917  H14  C19  C18  124.30  3.000
 917  N20  C19  C18  116.19  3.000
 917  H15  N04  C05  117.77  3.000
 917  H15  N04  C02  118.89  3.000
 917  C05  N04  C02  123.06  3.000
 917  C12  N08  C09  125.45  3.000
 917  C12  N08  C07  122.51  3.000
 917  C09  N08  C07  110.74  3.000
 917  C19  N20  C21  110.93  3.000
 917  C09  O11  C06  110.77  3.000
 917  C18  S22  C21   89.65  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
 917  CONST_01  C16  C17  C12  C13    0.00   0.0  0
 917  CONST_02  C16  C15  C14  C13    0.00   0.0  0
 917  CONST_03  C18  C15  C14  C13  180.00   0.0  0
 917  CONST_04  C12  C17  C16  C15    0.00   0.0  0
 917  CONST_05  C21  S22  C18  C15  180.00   0.0  0
 917  CONST_06  N20  C19  C18  C15  180.00   0.0  0
 917  CONST_07  C12  C13  C14  C15    0.00   0.0  0
 917  CONST_08  C18  C15  C16  C17  180.00   0.0  0
 917  CONST_09  C14  C15  C16  C17    0.00   0.0  0
 917  CONST_10  C14  C13  C12  C17    0.00   0.0  0
 917  CONST_11  C19  C18  S22  C21    0.00   0.0  0
 917  CONST_12  C18  C19  N20  C21    0.00   0.0  0
 917  CONST_17  N20  C21  S22  C18    0.00   0.0  0
 917  CONST_18  S22  C21  N20  C19    0.00   0.0  0
 917  CONST_19  S22  C18  C19  N20    0.00   0.0  0
 917  CONST_20  N08  C12  C13  C14  180.00   0.0  0
 917  CONST_21  N08  C12  C17  C16  180.00   0.0  0
 917  CONST_22  H2   C17  C12  C13  180.00   0.0  0
 917  CONST_23  H14  C19  C18  C15    0.00   0.0  0
 917  CONST_24  H1   C13  C14  C15  180.00   0.0  0
 917  CONST_25  H13  C16  C17  C12  180.00   0.0  0
 917  CONST_26  H12  C14  C13  C12  180.00   0.0  0
 917  CONST_27  H3   C21  S22  C18  180.00   0.0  0
 917  CONST_28  C05  N04  C02  C01  180.00   0.0  0
 917  CONST_29  O03  C02  N04  C05    0.00   0.0  0
 917  CONST_30  H15  N04  C02  C01    0.00   0.0  0
 917  Var_01    C09  N08  C12  C13  152.49  30.0  2
 917  Var_02    N08  C09  O11  C06   -6.00  30.0  1
 917  Var_03    O11  C09  N08  C07   -7.91  30.0  1
 917  Var_04    C06  C05  N04  C02  -80.57  30.0  1
 917  Var_05    H4   C01  C02  N04  108.66  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
 917  chir_01  C06  O11  C07  C05  positiv

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
 917  plan-1  C15  0.020
 917  plan-1  C21  0.020
 917  plan-1  C18  0.020
 917  plan-1  C19  0.020
 917  plan-1  N20  0.020
 917  plan-1  S22  0.020
 917  plan-1  H3   0.020
 917  plan-1  H14  0.020
 917  plan-2  C13  0.020
 917  plan-2  C15  0.020
 917  plan-2  C17  0.020
 917  plan-2  C12  0.020
 917  plan-2  C14  0.020
 917  plan-2  C16  0.020
 917  plan-2  C18  0.020
 917  plan-2  N08  0.020
 917  plan-2  H1   0.020
 917  plan-2  H2   0.020
 917  plan-2  H12  0.020
 917  plan-2  H13  0.020
 917  plan-3  C01  0.020
 917  plan-3  C02  0.020
 917  plan-3  C05  0.020
 917  plan-3  N04  0.020
 917  plan-3  O03  0.020
 917  plan-3  H15  0.020
 917  plan-4  C07  0.020
 917  plan-4  C09  0.020
 917  plan-4  C12  0.020
 917  plan-4  N08  0.020
 917  plan-5  C09  0.020
 917  plan-5  N08  0.020
 917  plan-5  O11  0.020
 917  plan-5  O10  0.020

