# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 06:19:40 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-chloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)CCl)OC3=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
 G6M  G6M  2-chloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide  ligand  44  25  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G6M
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
 G6M  C6    C   CR16  0  -0.315   2.9795   0.6799  -1.2352
 G6M  C5    C   CR16  0  -0.328   1.6212   0.4770  -1.4349
 G6M  C4    C   CR6   0   0.378   0.8772  -0.2650  -0.5256
 G6M  C3    C   CR16  0  -0.467   1.5192  -0.8038   0.5900
 G6M  C2    C   CR6   0   0.530   2.8726  -0.6107   0.7397
 G6M  C1    C   CR6   0   0.152   3.6532   0.1372  -0.1440
 G6M  C10   C   CR15  0  -0.022  -2.6953  -0.0699  -1.2644
 G6M  C12   C   CR5   0   0.699  -1.1995  -1.5624  -0.4195
 G6M  C15   C   CH2   0  -0.329   5.8469   0.5804  -1.0798
 G6M  C16   C   CH2   0  -0.185   7.3102   0.4065  -0.7159
 G6M  C18   C   CH2   0  -0.188   6.8824   0.9326   1.5046
 G6M  C19   C   CH2   0  -0.325   5.4053   1.1118   1.2137
 G6M  C20   C   CH2   0  -0.311  -3.4049   0.7279  -0.1798
 G6M  C30   C   C     0   0.555  -5.7877   0.2465  -0.4320
 G6M  C31   C   CH2   0  -0.583  -6.9614  -0.4342   0.2544
 G6M  C9    C   CH2   0  -0.326  -1.2913   0.4565  -1.5489
 G6M  F7    F   F     0  -0.313   3.4713  -1.1765   1.8004
 G6M  N14   N   NT    0  -0.506   5.0290   0.2724   0.0797
 G6M  N29   N   NH1   0  -0.626  -4.6384   0.1185   0.2497
 G6M  N8    N   NR5   0  -0.618  -0.5003  -0.4306  -0.7187
 G6M  O11   O   O     0  -0.464  -2.4708  -1.4105  -0.8110
 G6M  O17   O   O2    0  -0.484   7.6749   1.2220   0.3746
 G6M  O32   O   O     0  -0.468  -5.8944   0.8714  -1.4695
 G6M  CL33  CL  CL    0  -0.133  -8.3399  -0.6098  -0.8474
 G6M  H6    H   HCR6  0   0.279   3.5210   1.2706  -1.9615
 G6M  H5    H   HCR6  0   0.279   1.1552   0.9102  -2.3091
 G6M  H3    H   HCR6  0   0.290   0.9873  -1.3777   1.3345
 G6M  H10   H   HCR5  0   0.288  -3.3055  -0.1204  -2.1645
 G6M  H15   H   HCH2  0   0.217   5.6832   1.6053  -1.4472
 G6M  H151  H   HCH2  0   0.258   5.6030  -0.1063  -1.8928
 G6M  H16   H   HCH2  0   0.205   7.5020  -0.6512  -0.4868
 G6M  H161  H   HCH2  0   0.241   7.9375   0.6900  -1.5621
 G6M  H18   H   HCH2  0   0.241   7.1893   1.6096   2.3029
 G6M  H181  H   HCH2  0   0.205   7.0593  -0.0978   1.8446
 G6M  H191  H   HCH2  0   0.258   4.8403   0.8333   2.1022
 G6M  H19   H   HCH2  0   0.221   5.1898   2.1710   1.0068
 G6M  H20   H   HCH2  0   0.275  -2.7594   0.8321   0.6937
 G6M  H201  H   HCH2  0   0.273  -3.5956   1.7324  -0.5604
 G6M  H311  H   HCH2  0   0.311  -6.6862  -1.4219   0.6205
 G6M  H31   H   HCH2  0   0.324  -7.2815   0.1656   1.1066
 G6M  H91   H   HCH2  0   0.281  -1.0295   0.3658  -2.6059
 G6M  H9    H   HCH2  0   0.284  -1.1657   1.4979  -1.2497
 G6M  HN29  H   HNH1  0   0.415  -4.6133  -0.4607   1.0735
 G6M  O13   O   O     0  -0.468  -0.8026  -2.5720   0.1024

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
 G6M  O32  C30   double    1.216  0.020  1.216
 G6M  C20  C10   single    1.522  0.020  1.522
 G6M  C20  N29   single    1.441  0.020  1.441
 G6M  C10  O11   single    1.433  0.020  1.433
 G6M  C10  C9    single    1.526  0.020  1.526
 G6M  C30  N29   single    1.342  0.020  1.342
 G6M  C30  C31   single    1.521  0.020  1.521
 G6M  O11  C12   single    1.339  0.020  1.339
 G6M  C9   N8    single    1.450  0.020  1.450
 G6M  C31  CL33  single    1.773  0.020  1.773
 G6M  C12  N8    single    1.364  0.020  1.364
 G6M  C12  O13   double    1.204  0.020  1.204
 G6M  N8   C4    single    1.401  0.020  1.401
 G6M  C4   C3    aromatic  1.395  0.020  1.395
 G6M  C4   C5    aromatic  1.390  0.020  1.390
 G6M  C3   C2    aromatic  1.375  0.020  1.375
 G6M  C5   C6    aromatic  1.388  0.020  1.388
 G6M  C2   F7    single    1.343  0.020  1.343
 G6M  C2   C1    aromatic  1.396  0.020  1.396
 G6M  C6   C1    aromatic  1.392  0.020  1.392
 G6M  C1   N14   single    1.400  0.020  1.400
 G6M  N14  C19   single    1.460  0.020  1.460
 G6M  N14  C15   single    1.452  0.020  1.452
 G6M  C19  C18   single    1.516  0.020  1.516
 G6M  C15  C16   single    1.518  0.020  1.518
 G6M  C18  O17   single    1.410  0.020  1.410
 G6M  C16  O17   single    1.410  0.020  1.410
 G6M  C6   H6    single    0.930  0.020  1.080
 G6M  C5   H5    single    0.930  0.020  1.080
 G6M  C3   H3    single    0.930  0.020  1.080
 G6M  C10  H10   single    0.970  0.020  1.090
 G6M  C15  H15   single    0.970  0.020  1.090
 G6M  C15  H151  single    0.970  0.020  1.090
 G6M  C16  H16   single    0.970  0.020  1.090
 G6M  C16  H161  single    0.970  0.020  1.090
 G6M  C18  H18   single    0.970  0.020  1.090
 G6M  C18  H181  single    0.970  0.020  1.090
 G6M  C19  H191  single    0.970  0.020  1.090
 G6M  C19  H19   single    0.970  0.020  1.090
 G6M  C20  H20   single    0.970  0.020  1.090
 G6M  C20  H201  single    0.970  0.020  1.090
 G6M  C31  H311  single    0.970  0.020  1.090
 G6M  C31  H31   single    0.970  0.020  1.090
 G6M  C9   H91   single    0.970  0.020  1.090
 G6M  C9   H9    single    0.970  0.020  1.090
 G6M  N29  HN29  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
 G6M  H6    C6   C1    119.79  3.000
 G6M  H6    C6   C5    118.24  3.000
 G6M  C1    C6   C5    121.96  3.000
 G6M  H5    C5   C4    120.81  3.000
 G6M  H5    C5   C6    118.66  3.000
 G6M  C4    C5   C6    120.52  3.000
 G6M  N8    C4   C3    121.14  3.000
 G6M  C3    C4   C5    118.88  3.000
 G6M  N8    C4   C5    119.96  3.000
 G6M  H3    C3   C2    118.96  3.000
 G6M  H3    C3   C4    121.98  3.000
 G6M  C2    C3   C4    119.05  3.000
 G6M  F7    C2   C1    118.44  3.000
 G6M  C1    C2   C3    123.81  3.000
 G6M  F7    C2   C3    117.74  3.000
 G6M  N14   C1   C2    119.99  3.000
 G6M  N14   C1   C6    124.25  3.000
 G6M  C2    C1   C6    115.73  3.000
 G6M  H10   C10  O11   107.82  3.000
 G6M  H10   C10  C9    112.18  3.000
 G6M  O11   C10  C9    103.74  3.000
 G6M  H10   C10  C20   110.62  3.000
 G6M  C9    C10  C20   112.40  3.000
 G6M  O11   C10  C20   109.75  3.000
 G6M  O13   C12  O11   122.34  3.000
 G6M  O13   C12  N8    128.48  3.000
 G6M  O11   C12  N8    109.18  3.000
 G6M  H151  C15  H15   107.68  3.000
 G6M  H151  C15  N14   109.60  3.000
 G6M  H15   C15  N14   112.35  3.000
 G6M  H151  C15  C16   108.77  3.000
 G6M  H15   C15  C16   109.27  3.000
 G6M  N14   C15  C16   109.11  3.000
 G6M  H161  C16  H16   108.14  3.000
 G6M  H161  C16  O17   107.52  3.000
 G6M  H16   C16  O17   110.51  3.000
 G6M  H161  C16  C15   109.80  3.000
 G6M  H16   C16  C15   109.17  3.000
 G6M  O17   C16  C15   111.63  3.000
 G6M  H181  C18  H18   108.07  3.000
 G6M  H181  C18  O17   110.47  3.000
 G6M  H18   C18  O17   107.51  3.000
 G6M  H181  C18  C19   109.08  3.000
 G6M  H18   C18  C19   109.95  3.000
 G6M  O17   C18  C19   111.69  3.000
 G6M  H19   C19  H191  107.33  3.000
 G6M  H19   C19  N14   110.91  3.000
 G6M  H191  C19  N14   110.67  3.000
 G6M  H19   C19  C18   109.91  3.000
 G6M  H191  C19  C18   108.58  3.000
 G6M  N14   C19  C18   109.40  3.000
 G6M  H201  C20  H20   107.14  3.000
 G6M  H201  C20  N29   110.10  3.000
 G6M  H20   C20  N29   107.95  3.000
 G6M  H201  C20  C10   108.39  3.000
 G6M  H20   C20  C10   110.17  3.000
 G6M  N29   C20  C10   112.94  3.000
 G6M  O32   C30  N29   123.88  3.000
 G6M  N29   C30  C31   112.89  3.000
 G6M  O32   C30  C31   123.20  3.000
 G6M  H31   C31  H311  108.09  3.000
 G6M  H31   C31  CL33  108.18  3.000
 G6M  H311  C31  CL33  108.39  3.000
 G6M  H31   C31  C30   109.47  3.000
 G6M  H311  C31  C30   111.27  3.000
 G6M  CL33  C31  C30   111.34  3.000
 G6M  H9    C9   H91   108.48  3.000
 G6M  H9    C9   N8    111.36  3.000
 G6M  H91   C9   N8    111.87  3.000
 G6M  H9    C9   C10   112.58  3.000
 G6M  H91   C9   C10   111.85  3.000
 G6M  N8    C9   C10   100.61  3.000
 G6M  C19   N14  C15   110.68  3.000
 G6M  C15   N14  C1    116.51  3.000
 G6M  C19   N14  C1    115.64  3.000
 G6M  HN29  N29  C30   119.43  3.000
 G6M  HN29  N29  C20   117.74  3.000
 G6M  C30   N29  C20   122.76  3.000
 G6M  C9    N8   C12   110.72  3.000
 G6M  C12   N8   C4    124.89  3.000
 G6M  C9    N8   C4    122.90  3.000
 G6M  C12   O11  C10   110.33  3.000
 G6M  C18   O17  C16   110.84  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
 G6M  CONST_01  C3    C4   C5   C6      0.00   0.0  0
 G6M  CONST_02  C3    C2   C1   C6      0.00   0.0  0
 G6M  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 G6M  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 G6M  CONST_05  C1    C2   C3   C4      0.00   0.0  0
 G6M  CONST_06  C1    C6   C5   C4      0.00   0.0  0
 G6M  CONST_07  N8    C4   C5   C6    180.00   0.0  0
 G6M  CONST_08  N14   C1   C6   C5    180.00   0.0  0
 G6M  CONST_09  N14   C1   C2   C3    180.00   0.0  0
 G6M  CONST_10  N8    C4   C3   C2    180.00   0.0  0
 G6M  CONST_11  F7    C2   C1   C6    180.00   0.0  0
 G6M  CONST_12  F7    C2   C3   C4    180.00   0.0  0
 G6M  CONST_13  N14   C1   C2   F7      0.00   0.0  0
 G6M  CONST_14  H3    C3   C4   C5    180.00   0.0  0
 G6M  CONST_15  H6    C6   C5   C4    180.00   0.0  0
 G6M  CONST_16  H5    C5   C4   C3    180.00   0.0  0
 G6M  CONST_17  O32   C30  N29  C20     0.00   0.0  0
 G6M  CONST_18  C31   C30  N29  C20   180.00   0.0  0
 G6M  CONST_19  HN29  N29  C30  C31     0.00   0.0  0
 G6M  Var_01    C19   N14  C1   C6    110.88  30.0  2
 G6M  Var_02    C9    N8   C4   C5    -20.67  30.0  2
 G6M  Var_03    C10   C9   N8   C4   -173.34  30.0  1
 G6M  Var_04    O11   C12  N8   C4   -175.92  30.0  1
 G6M  Var_05    C18   C19  N14  C1    168.30  30.0  1
 G6M  Var_06    C16   C15  N14  C1   -168.38  30.0  1
 G6M  Var_07    N8    C12  O11  C10    -6.58  30.0  1
 G6M  Var_08    C19   C18  O17  C16   -57.74  30.0  1
 G6M  Var_09    O17   C18  C19  N14    56.62  30.0  1
 G6M  Var_10    O17   C16  C15  N14   -57.66  30.0  1
 G6M  Var_11    H16   C16  O17  C18   -63.46  30.0  1
 G6M  Var_12    C30   N29  C20  C10   -80.81  30.0  3
 G6M  Var_13    CL33  C31  C30  N29  -165.30  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
 G6M  chir_01  C10  C20  O11  C9  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
 G6M  plan-1  C6    0.020
 G6M  plan-1  C5    0.020
 G6M  plan-1  C4    0.020
 G6M  plan-1  C3    0.020
 G6M  plan-1  C2    0.020
 G6M  plan-1  C1    0.020
 G6M  plan-1  F7    0.020
 G6M  plan-1  N14   0.020
 G6M  plan-1  N8    0.020
 G6M  plan-1  H6    0.020
 G6M  plan-1  H5    0.020
 G6M  plan-1  H3    0.020
 G6M  plan-2  C20   0.020
 G6M  plan-2  C30   0.020
 G6M  plan-2  C31   0.020
 G6M  plan-2  N29   0.020
 G6M  plan-2  O32   0.020
 G6M  plan-2  HN29  0.020
 G6M  plan-3  C4    0.020
 G6M  plan-3  C12   0.020
 G6M  plan-3  C9    0.020
 G6M  plan-3  N8    0.020
 G6M  plan-4  C12   0.020
 G6M  plan-4  N8    0.020
 G6M  plan-4  O11   0.020
 G6M  plan-4  O13   0.020

