# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 11:33:29 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2,2-dichloro-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)C(Cl)Cl)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
 G6V  G6V  2,2-dichloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide  ligand  44  26  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G6V
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
 G6V  C4    C   CR6   0   0.382   1.6361   0.4629   0.2206
 G6V  C3    C   CR16  0  -0.501   2.4390   1.0339  -0.7711
 G6V  C2    C   CR6   0   0.556   3.7886   0.7661  -0.7790
 G6V  C1    C   CR6   0   0.141   4.4263  -0.0709   0.1359
 G6V  C16   C   CH2   0  -0.188   7.7543  -1.0420  -1.1919
 G6V  C5    C   CR16  0  -0.350   2.2422  -0.3631   1.1650
 G6V  C18   C   CH2   0  -0.185   7.9769  -0.6171   1.0800
 G6V  C6    C   CR16  0  -0.307   3.6035  -0.6253   1.1113
 G6V  C9    C   CH2   0  -0.323  -0.5752  -0.0408   1.2392
 G6V  C19   C   CH2   0  -0.328   6.4738  -0.6833   1.2793
 G6V  C10   C   CR15  0  -0.052  -1.9722   0.5014   0.9235
 G6V  C12   C   CR5   0   0.724  -0.4869   1.4915  -0.5084
 G6V  C20   C   CH2   0  -0.255  -2.9345  -0.5955   0.5305
 G6V  C15   C   CH2   0  -0.325   6.2452  -1.1129  -1.0650
 G6V  C30   C   C     0   0.605  -5.2675  -0.8626  -0.0668
 G6V  C31   C   CH1   0  -0.426  -6.5644  -0.1250  -0.4427
 G6V  F7    F   F     0  -0.313   4.5306   1.3545  -1.7313
 G6V  N14   N   NT    0  -0.505   5.8101  -0.2801   0.0524
 G6V  N29   N   NH1   0  -0.642  -4.2459  -0.0583   0.2392
 G6V  N8    N   NR5   0  -0.625   0.2555   0.6844   0.2992
 G6V  O11   O   O     0  -0.465  -1.7773   1.4028  -0.1681
 G6V  O17   O   O2    0  -0.484   8.3954  -1.4261   0.0039
 G6V  O32   O   O     0  -0.449  -5.1977  -2.0726  -0.1031
 G6V  CL33  CL  CL    0  -0.047  -7.8845  -1.2671  -0.6538
 G6V  CL44  CL  CL    0  -0.068  -6.9887   1.0825   0.7952
 G6V  H3    H   HCR6  0   0.302   2.0385   1.6944  -1.5232
 G6V  H16   H   HCH2  0   0.240   8.0924  -1.7188  -1.9778
 G6V  H161  H   HCH2  0   0.205   8.0453  -0.0205  -1.4737
 G6V  H5    H   HCR6  0   0.286   1.6701  -0.8261   1.9556
 G6V  H181  H   HCH2  0   0.205   8.2772   0.4278   0.9172
 G6V  H18   H   HCH2  0   0.241   8.4840  -0.9765   1.9767
 G6V  H6    H   HCR6  0   0.278   4.0248  -1.2796   1.8624
 G6V  H91   H   HCH2  0   0.288  -0.2921   0.1642   2.2715
 G6V  H9    H   HCH2  0   0.282  -0.5005  -1.1183   1.0707
 G6V  H191  H   HCH2  0   0.216   6.1952  -1.7016   1.5921
 G6V  H19   H   HCH2  0   0.257   6.1960  -0.0026   2.0868
 G6V  H10   H   HCR5  0   0.294  -2.3727   1.0764   1.7609
 G6V  H201  H   HCH2  0   0.263  -2.5390  -1.1400  -0.3320
 G6V  H20   H   HCH2  0   0.273  -2.9947  -1.3016   1.3622
 G6V  H15   H   HCH2  0   0.257   5.8014  -0.7647  -1.9970
 G6V  H151  H   HCH2  0   0.220   5.9300  -2.1581  -0.9236
 G6V  H311  H   HCH1  0   0.375  -6.4292   0.4120  -1.3808
 G6V  HN29  H   HNH1  0   0.415  -4.3745   0.9418   0.2303
 G6V  O13   O   O     0  -0.468  -0.1210   2.2086  -1.4040

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
 G6V  C18   C19   single    1.518  0.020  1.518
 G6V  C18   O17   single    1.410  0.020  1.410
 G6V  C19   N14   single    1.452  0.020  1.452
 G6V  O17   C16   single    1.410  0.020  1.410
 G6V  C16   C15   single    1.516  0.020  1.516
 G6V  C15   N14   single    1.460  0.020  1.460
 G6V  N14   C1    single    1.402  0.020  1.402
 G6V  C1    C6    aromatic  1.391  0.020  1.391
 G6V  C1    C2    aromatic  1.394  0.020  1.394
 G6V  C6    C5    aromatic  1.387  0.020  1.387
 G6V  F7    C2    single    1.343  0.020  1.343
 G6V  C2    C3    aromatic  1.376  0.020  1.376
 G6V  C5    C4    aromatic  1.393  0.020  1.393
 G6V  C3    C4    aromatic  1.398  0.020  1.398
 G6V  C4    N8    single    1.400  0.020  1.400
 G6V  CL44  C31   single    1.781  0.020  1.781
 G6V  C31   CL33  single    1.758  0.020  1.758
 G6V  C31   C30   single    1.539  0.020  1.539
 G6V  O13   C12   double    1.204  0.020  1.204
 G6V  N8    C12   single    1.362  0.020  1.362
 G6V  N8    C9    single    1.449  0.020  1.449
 G6V  C12   O11   single    1.337  0.020  1.337
 G6V  C30   N29   single    1.336  0.020  1.336
 G6V  C30   O32   double    1.213  0.020  1.213
 G6V  N29   C20   single    1.447  0.020  1.447
 G6V  C9    C10   single    1.531  0.020  1.531
 G6V  O11   C10   single    1.429  0.020  1.429
 G6V  C10   C20   single    1.511  0.020  1.511
 G6V  C3    H3    single    0.930  0.020  1.080
 G6V  C16   H16   single    0.970  0.020  1.090
 G6V  C16   H161  single    0.970  0.020  1.090
 G6V  C5    H5    single    0.930  0.020  1.080
 G6V  C18   H181  single    0.970  0.020  1.090
 G6V  C18   H18   single    0.970  0.020  1.090
 G6V  C6    H6    single    0.930  0.020  1.080
 G6V  C9    H91   single    0.970  0.020  1.090
 G6V  C9    H9    single    0.970  0.020  1.090
 G6V  C19   H191  single    0.970  0.020  1.090
 G6V  C19   H19   single    0.970  0.020  1.090
 G6V  C10   H10   single    0.970  0.020  1.090
 G6V  C20   H201  single    0.970  0.020  1.090
 G6V  C20   H20   single    0.970  0.020  1.090
 G6V  C15   H15   single    0.970  0.020  1.090
 G6V  C15   H151  single    0.970  0.020  1.090
 G6V  C31   H311  single    0.970  0.020  1.090
 G6V  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
 G6V  N8    C4   C5    118.98  3.000
 G6V  N8    C4   C3    122.78  3.000
 G6V  C5    C4   C3    118.23  3.000
 G6V  H3    C3   C2    118.66  3.000
 G6V  H3    C3   C4    122.13  3.000
 G6V  C2    C3   C4    119.21  3.000
 G6V  F7    C2   C1    118.40  3.000
 G6V  F7    C2   C3    117.44  3.000
 G6V  C1    C2   C3    124.17  3.000
 G6V  N14   C1   C6    124.47  3.000
 G6V  C6    C1   C2    115.39  3.000
 G6V  N14   C1   C2    120.12  3.000
 G6V  H161  C16  H16   108.05  3.000
 G6V  H161  C16  O17   110.50  3.000
 G6V  H16   C16  O17   107.52  3.000
 G6V  H161  C16  C15   109.18  3.000
 G6V  H16   C16  C15   109.86  3.000
 G6V  O17   C16  C15   111.65  3.000
 G6V  H5    C5   C6    117.85  3.000
 G6V  H5    C5   C4    121.31  3.000
 G6V  C6    C5   C4    120.84  3.000
 G6V  H18   C18  H181  107.93  3.000
 G6V  H18   C18  O17   107.48  3.000
 G6V  H181  C18  O17   110.57  3.000
 G6V  H18   C18  C19   109.76  3.000
 G6V  H181  C18  C19   109.35  3.000
 G6V  O17   C18  C19   111.67  3.000
 G6V  H6    C6   C5    118.01  3.000
 G6V  H6    C6   C1    119.84  3.000
 G6V  C5    C6   C1    122.15  3.000
 G6V  H9    C9   H91   108.29  3.000
 G6V  H9    C9   N8    110.74  3.000
 G6V  H91   C9   N8    111.80  3.000
 G6V  H9    C9   C10   112.30  3.000
 G6V  H91   C9   C10   111.45  3.000
 G6V  N8    C9   C10   102.24  3.000
 G6V  H19   C19  H191  107.58  3.000
 G6V  H19   C19  N14   109.60  3.000
 G6V  H191  C19  N14   112.40  3.000
 G6V  H19   C19  C18   108.78  3.000
 G6V  H191  C19  C18   109.16  3.000
 G6V  N14   C19  C18   109.25  3.000
 G6V  H10   C10  O11   107.67  3.000
 G6V  H10   C10  C20   110.38  3.000
 G6V  O11   C10  C20   110.24  3.000
 G6V  H10   C10  C9    111.28  3.000
 G6V  C20   C10  C9    112.18  3.000
 G6V  O11   C10  C9    104.86  3.000
 G6V  O13   C12  O11   121.45  3.000
 G6V  O11   C12  N8    109.62  3.000
 G6V  O13   C12  N8    128.92  3.000
 G6V  H20   C20  H201  107.36  3.000
 G6V  H20   C20  N29   110.07  3.000
 G6V  H201  C20  N29   110.72  3.000
 G6V  H20   C20  C10   107.83  3.000
 G6V  H201  C20  C10   109.65  3.000
 G6V  N29   C20  C10   111.11  3.000
 G6V  H151  C15  H15   107.26  3.000
 G6V  H151  C15  N14   110.97  3.000
 G6V  H15   C15  N14   110.55  3.000
 G6V  H151  C15  C16   109.88  3.000
 G6V  H15   C15  C16   108.60  3.000
 G6V  N14   C15  C16   109.51  3.000
 G6V  O32   C30  N29   124.31  3.000
 G6V  O32   C30  C31   121.30  3.000
 G6V  N29   C30  C31   114.33  3.000
 G6V  H311  C31  CL44  107.09  3.000
 G6V  H311  C31  CL33  108.07  3.000
 G6V  CL44  C31  CL33  110.18  3.000
 G6V  H311  C31  C30   110.00  3.000
 G6V  CL33  C31  C30   110.54  3.000
 G6V  CL44  C31  C30   110.86  3.000
 G6V  C15   N14  C19   110.62  3.000
 G6V  C15   N14  C1    115.14  3.000
 G6V  C19   N14  C1    116.25  3.000
 G6V  HN29  N29  C30   119.84  3.000
 G6V  HN29  N29  C20   119.05  3.000
 G6V  C30   N29  C20   121.06  3.000
 G6V  C12   N8   C9    111.64  3.000
 G6V  C9    N8   C4    121.49  3.000
 G6V  C12   N8   C4    126.72  3.000
 G6V  C12   O11  C10   111.58  3.000
 G6V  C18   O17  C16   110.85  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
 G6V  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 G6V  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 G6V  CONST_03  C6    C1   C2   C3      0.00   0.0  0
 G6V  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 G6V  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 G6V  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 G6V  CONST_07  N14   C1   C2   C3    180.00   0.0  0
 G6V  CONST_08  N8    C4   C3   C2    180.00   0.0  0
 G6V  CONST_09  N14   C1   C6   C5    180.00   0.0  0
 G6V  CONST_10  N8    C4   C5   C6    180.00   0.0  0
 G6V  CONST_11  F7    C2   C3   C4    180.00   0.0  0
 G6V  CONST_12  F7    C2   C1   C6    180.00   0.0  0
 G6V  CONST_13  N14   C1   C2   F7      0.00   0.0  0
 G6V  CONST_14  H6    C6   C5   C4    180.00   0.0  0
 G6V  CONST_15  H5    C5   C4   C3    180.00   0.0  0
 G6V  CONST_16  H3    C3   C2   C1    180.00   0.0  0
 G6V  CONST_17  C31   C30  N29  C20   180.00   0.0  0
 G6V  CONST_18  O32   C30  N29  C20     0.00   0.0  0
 G6V  CONST_19  HN29  N29  C30  C31     0.00   0.0  0
 G6V  Var_01    O11   C12  N8   C4    177.22  30.0  1
 G6V  Var_02    C10   C9   N8   C4   -178.31  30.0  1
 G6V  Var_03    C12   N8   C4   C3     -2.47  30.0  2
 G6V  Var_04    C19   N14  C1   C2    155.91  30.0  2
 G6V  Var_05    C18   C19  N14  C1   -169.68  30.0  1
 G6V  Var_06    C16   C15  N14  C1    169.35  30.0  1
 G6V  Var_07    C19   C18  O17  C16    58.13  30.0  1
 G6V  Var_08    C15   C16  O17  C18   -57.72  30.0  1
 G6V  Var_09    N8    C12  O11  C10     0.05  30.0  1
 G6V  Var_10    O17   C18  C19  N14   -57.48  30.0  1
 G6V  Var_11    O17   C16  C15  N14    56.67  30.0  1
 G6V  Var_12    C30   N29  C20  C10  -176.73  30.0  1
 G6V  Var_13    CL44  C31  C30  N29   -51.33  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
 G6V  chir_01  C10  C9  O11  C20  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
 G6V  plan-1  C4    0.020
 G6V  plan-1  C3    0.020
 G6V  plan-1  C2    0.020
 G6V  plan-1  C1    0.020
 G6V  plan-1  C5    0.020
 G6V  plan-1  C6    0.020
 G6V  plan-1  F7    0.020
 G6V  plan-1  N14   0.020
 G6V  plan-1  N8    0.020
 G6V  plan-1  H3    0.020
 G6V  plan-1  H5    0.020
 G6V  plan-1  H6    0.020
 G6V  plan-2  C20   0.020
 G6V  plan-2  C30   0.020
 G6V  plan-2  C31   0.020
 G6V  plan-2  N29   0.020
 G6V  plan-2  O32   0.020
 G6V  plan-2  HN29  0.020
 G6V  plan-3  C4    0.020
 G6V  plan-3  C9    0.020
 G6V  plan-3  C12   0.020
 G6V  plan-3  N8    0.020
 G6V  plan-4  C12   0.020
 G6V  plan-4  N8    0.020
 G6V  plan-4  O11   0.020
 G6V  plan-4  O13   0.020

