# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 14:23:25 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)N2CCOC2=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
 1A5  1A5  4-(2-oxo-1,3-oxazolidin-3-yl)benzamide  ligand  25  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1A5
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
 1A5  OAC  O  O     0  -0.470  -2.5779   2.0242   0.1628
 1A5  CAL  C  CR5   0   0.725  -2.7967   0.8435   0.0674
 1A5  OAJ  O  O     0  -0.461  -4.0387   0.3660   0.0013
 1A5  CAH  C  CH2   0  -0.197  -4.0487  -1.0557  -0.1205
 1A5  CAI  C  CH2   0  -0.338  -2.5772  -1.4711  -0.0848
 1A5  NAO  N  NR5   0  -0.625  -1.9021  -0.1893   0.0097
 1A5  CAN  C  CR6   0   0.383  -0.5113  -0.0919   0.0311
 1A5  CAF  C  CR16  0  -0.335   0.2395  -1.2726   0.0387
 1A5  CAD  C  CR16  0  -0.256   1.6208  -1.2316   0.0595
 1A5  CAM  C  CR6   0  -0.057   2.3061  -0.0219   0.0537
 1A5  CAK  C  C     0   0.490   3.7982  -0.0470   0.0843
 1A5  OAB  O  O     0  -0.484   4.4037  -1.0492   0.4427
 1A5  NAA  N  NH2   0  -0.818   4.4256   1.0779  -0.2933
 1A5  CAE  C  CR16  0  -0.267   1.5550   1.1509   0.0487
 1A5  CAG  C  CR16  0  -0.304   0.1718   1.1291   0.0402
 1A5  H1   H  HCH2  0   0.266  -4.6175  -1.4743   0.7074
 1A5  H2   H  HCH2  0   0.265  -4.5340  -1.3258  -1.0569
 1A5  H3   H  HCH2  0   0.279  -2.3534  -2.1021   0.7764
 1A5  H4   H  HCH2  0   0.281  -2.2784  -2.0029  -0.9886
 1A5  H5   H  HCR6  0   0.288  -0.2426  -2.2397   0.0329
 1A5  H6   H  HCR6  0   0.266   2.1703  -2.1633   0.0718
 1A5  H7   H  HNH2  0   0.404   5.4323   1.1023  -0.3112
 1A5  H8   H  HNH2  0   0.412   3.9468   1.8491  -0.7233
 1A5  H9   H  HCR6  0   0.259   2.0348   2.1212   0.0721
 1A5  H10  H  HCR6  0   0.291  -0.3615   2.0644   0.0452

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
 1A5  NAA  CAK  single    1.342  0.020  1.342
 1A5  CAK  OAB  double    1.224  0.020  1.224
 1A5  CAK  CAM  single    1.493  0.020  1.493
 1A5  CAD  CAM  aromatic  1.390  0.020  1.390
 1A5  CAD  CAF  aromatic  1.382  0.020  1.382
 1A5  CAM  CAE  aromatic  1.393  0.020  1.393
 1A5  CAF  CAN  aromatic  1.399  0.020  1.399
 1A5  CAE  CAG  aromatic  1.383  0.020  1.383
 1A5  CAN  CAG  aromatic  1.399  0.020  1.399
 1A5  CAN  NAO  single    1.394  0.020  1.394
 1A5  CAI  NAO  single    1.452  0.020  1.452
 1A5  CAI  CAH  single    1.529  0.020  1.529
 1A5  NAO  CAL  single    1.368  0.020  1.368
 1A5  CAH  OAJ  single    1.427  0.020  1.427
 1A5  CAL  OAJ  single    1.332  0.020  1.332
 1A5  CAL  OAC  double    1.205  0.020  1.205
 1A5  CAH  H1   single    0.970  0.020  1.090
 1A5  CAH  H2   single    0.970  0.020  1.090
 1A5  CAI  H3   single    0.970  0.020  1.090
 1A5  CAI  H4   single    0.970  0.020  1.090
 1A5  CAF  H5   single    0.930  0.020  1.080
 1A5  CAD  H6   single    0.930  0.020  1.080
 1A5  NAA  H7   single    0.860  0.020  1.020
 1A5  NAA  H8   single    0.860  0.020  1.020
 1A5  CAE  H9   single    0.930  0.020  1.080
 1A5  CAG  H10  single    0.930  0.020  1.080

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
 1A5  NAO  CAL  OAJ  109.70  3.000
 1A5  OAJ  CAL  OAC  121.63  3.000
 1A5  NAO  CAL  OAC  128.67  3.000
 1A5  CAH  OAJ  CAL  111.58  3.000
 1A5  H2   CAH  H1   109.02  3.000
 1A5  H2   CAH  CAI  112.43  3.000
 1A5  H1   CAH  CAI  112.38  3.000
 1A5  H2   CAH  OAJ  108.88  3.000
 1A5  H1   CAH  OAJ  108.79  3.000
 1A5  CAI  CAH  OAJ  105.18  3.000
 1A5  H4   CAI  H3   108.42  3.000
 1A5  H4   CAI  NAO  110.92  3.000
 1A5  H3   CAI  NAO  111.34  3.000
 1A5  H4   CAI  CAH  112.14  3.000
 1A5  H3   CAI  CAH  111.90  3.000
 1A5  NAO  CAI  CAH  102.07  3.000
 1A5  CAN  NAO  CAI  121.77  3.000
 1A5  CAI  NAO  CAL  111.43  3.000
 1A5  CAN  NAO  CAL  126.80  3.000
 1A5  CAG  CAN  CAF  118.32  3.000
 1A5  CAG  CAN  NAO  123.23  3.000
 1A5  CAF  CAN  NAO  118.45  3.000
 1A5  H5   CAF  CAD  118.20  3.000
 1A5  H5   CAF  CAN  121.05  3.000
 1A5  CAD  CAF  CAN  120.75  3.000
 1A5  H6   CAD  CAM  119.94  3.000
 1A5  H6   CAD  CAF  118.83  3.000
 1A5  CAM  CAD  CAF  121.22  3.000
 1A5  CAE  CAM  CAK  123.60  3.000
 1A5  CAE  CAM  CAD  117.83  3.000
 1A5  CAK  CAM  CAD  118.55  3.000
 1A5  NAA  CAK  OAB  122.49  3.000
 1A5  OAB  CAK  CAM  120.94  3.000
 1A5  NAA  CAK  CAM  116.57  3.000
 1A5  H8   NAA  H7   116.77  3.000
 1A5  H8   NAA  CAK  122.76  3.000
 1A5  H7   NAA  CAK  119.50  3.000
 1A5  H9   CAE  CAG  117.22  3.000
 1A5  H9   CAE  CAM  121.03  3.000
 1A5  CAG  CAE  CAM  121.73  3.000
 1A5  H10  CAG  CAE  118.78  3.000
 1A5  H10  CAG  CAN  121.09  3.000
 1A5  CAE  CAG  CAN  120.13  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
 1A5  CONST_01  CAM  CAD  CAF  CAN    0.00   0.0  0
 1A5  CONST_02  CAM  CAE  CAG  CAN    0.00   0.0  0
 1A5  CONST_03  CAE  CAM  CAD  CAF    0.00   0.0  0
 1A5  CONST_04  CAE  CAG  CAN  CAF    0.00   0.0  0
 1A5  CONST_05  CAG  CAE  CAM  CAD    0.00   0.0  0
 1A5  CONST_06  CAG  CAN  CAF  CAD    0.00   0.0  0
 1A5  CONST_07  CAD  CAF  CAN  NAO  180.00   0.0  0
 1A5  CONST_08  CAE  CAG  CAN  NAO  180.00   0.0  0
 1A5  CONST_09  CAK  CAM  CAD  CAF  180.00   0.0  0
 1A5  CONST_10  CAG  CAE  CAM  CAK  180.00   0.0  0
 1A5  CONST_11  H5   CAF  CAN  NAO    0.00   0.0  0
 1A5  CONST_12  H10  CAG  CAN  NAO    0.00   0.0  0
 1A5  CONST_13  H6   CAD  CAF  CAN  180.00   0.0  0
 1A5  CONST_14  H9   CAE  CAG  CAN  180.00   0.0  0
 1A5  CONST_15  H7   NAA  CAK  CAM  180.00   0.0  0
 1A5  CONST_16  H8   NAA  CAK  CAM    0.00   0.0  0
 1A5  Var_01    CAF  CAN  NAO  CAL  176.44  30.0  2
 1A5  Var_02    CAH  CAI  NAO  CAL    1.71  30.0  1
 1A5  Var_03    CAI  CAH  OAJ  CAL    1.59  30.0  1
 1A5  Var_04    NAO  CAI  CAH  OAJ   -1.91  30.0  1
 1A5  Var_05    CAN  NAO  CAL  OAJ  179.02  30.0  1
 1A5  Var_06    NAO  CAL  OAJ  CAH   -0.54  30.0  1
 1A5  Var_07    NAA  CAK  CAM  CAD  161.96  30.0  2

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
 1A5  plan-1  NAO  0.020
 1A5  plan-1  CAN  0.020
 1A5  plan-1  CAF  0.020
 1A5  plan-1  CAD  0.020
 1A5  plan-1  CAM  0.020
 1A5  plan-1  CAK  0.020
 1A5  plan-1  CAE  0.020
 1A5  plan-1  CAG  0.020
 1A5  plan-1  H5   0.020
 1A5  plan-1  H6   0.020
 1A5  plan-1  H9   0.020
 1A5  plan-1  H10  0.020
 1A5  plan-2  CAM  0.020
 1A5  plan-2  CAK  0.020
 1A5  plan-2  OAB  0.020
 1A5  plan-2  NAA  0.020
 1A5  plan-2  H7   0.020
 1A5  plan-2  H8   0.020
 1A5  plan-3  CAL  0.020
 1A5  plan-3  CAI  0.020
 1A5  plan-3  NAO  0.020
 1A5  plan-3  CAN  0.020
 1A5  plan-4  OAC  0.020
 1A5  plan-4  CAL  0.020
 1A5  plan-4  OAJ  0.020
 1A5  plan-4  NAO  0.020

