# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:40:39 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 1-methylethyl 2-chloro-5-{[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonyl]amino}benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl
#
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
 UC4  UC4  '1-methylethyl 2-chloro-5-{[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonyl]amino}benzoate'  ligand  41  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UC4
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
 UC4  CL    CL  CL    0  -0.112  -2.4203   0.4246   4.4255
 UC4  C1    C   CR6   0   0.050  -0.5599   0.0499   2.4485
 UC4  C2    C   CR6   0  -0.105  -1.8982   0.2247   2.7901
 UC4  C3    C   CR16  0  -0.186  -2.8610   0.2948   1.7940
 UC4  C4    C   CR16  0  -0.350  -2.5009   0.1734   0.4678
 UC4  C5    C   CR6   0   0.416  -1.1657  -0.0056   0.1017
 UC4  C6    C   CR16  0  -0.354  -0.2016  -0.0562   1.1046
 UC4  O7    O   O     0  -0.431   0.3503  -0.6385   4.5405
 UC4  O8    O   O2    0  -0.458   1.6477   0.4359   3.0661
 UC4  C8    C   CH1   0   0.006   2.8347   0.3065   3.8857
 UC4  C9    C   CH3   0  -0.667   4.0097   0.3664   2.9323
 UC4  C10   C   CH3   0  -0.675   2.8650   1.4107   4.9249
 UC4  OA    O   O2    0  -0.453   0.9667  -0.9235  -5.5007
 UC4  CB    C   C     0   0.457   1.0059  -0.9284  -4.1590
 UC4  CC    C   C     0  -0.433   0.2072  -0.1788  -3.3713
 UC4  S     S   S2    0   0.055  -0.9618   1.0144  -3.9794
 UC4  CD    C   CH2   0  -0.600  -0.3900   1.0895  -5.6878
 UC4  CE    C   CH2   0  -0.183  -0.1055  -0.3045  -6.1939
 UC4  CG    C   C     0   0.531   0.3107  -0.2216  -1.8919
 UC4  N     N   NH1   0  -0.760  -0.8959  -0.1230  -1.2613
 UC4  H3    H   HCR6  0   0.291  -3.8996   0.4464   2.0534
 UC4  H4    H   HCR6  0   0.291  -3.2712   0.2246  -0.2920
 UC4  H6    H   HCR6  0   0.298   0.8338  -0.2035   0.8505
 UC4  H8    H   HCH1  0   0.243   2.8146  -0.6671   4.3805
 UC4  H91   H   HCH3  0   0.237   4.9377   0.2530   3.4919
 UC4  H92   H   HCH3  0   0.243   3.9632  -0.4336   2.1936
 UC4  H93   H   HCH3  0   0.232   4.0492   1.3233   2.4097
 UC4  H101  H   HCH3  0   0.232   2.8733   2.3939   4.4520
 UC4  H102  H   HCH3  0   0.245   2.0140   1.3558   5.6019
 UC4  H103  H   HCH3  0   0.240   3.7710   1.3202   5.5244
 UC4  HD1   H   HCH2  0   0.295   0.4938   1.7238  -5.7594
 UC4  HD2   H   HCH2  0   0.305  -1.1895   1.5423  -6.2727
 UC4  HE1   H   HCH2  0   0.267   0.2050  -0.2701  -7.2375
 UC4  HE2   H   HCH2  0   0.252  -1.0011  -0.9262  -6.1217
 UC4  HF1   H   HCH3  0   0.254   2.1585  -2.6978  -4.3829
 UC4  HF2   H   HCH3  0   0.263   3.0324  -1.3715  -3.6209
 UC4  HF3   H   HCH3  0   0.259   1.8492  -2.2840  -2.6979
 UC4  HN    H   HNH1  0   0.421  -1.7184  -0.1774  -1.8453
 UC4  C7    C   C     0   0.565   0.5099  -0.0903   3.4803
 UC4  CF    C   CH3   0  -0.733   2.0646  -1.8726  -3.6784
 UC4  OG    O   O     0  -0.450   1.3678  -0.3201  -1.2952

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
 UC4  CL   C2    single    1.728  0.020  1.728
 UC4  C1   C2    aromatic  1.392  0.020  1.392
 UC4  C1   C6    aromatic  1.395  0.020  1.395
 UC4  C1   C7    single    1.493  0.020  1.493
 UC4  C2   C3    aromatic  1.387  0.020  1.387
 UC4  C3   C4    aromatic  1.380  0.020  1.380
 UC4  C3   H3    single    0.930  0.020  1.080
 UC4  C4   C5    aromatic  1.396  0.020  1.396
 UC4  C4   H4    single    0.930  0.020  1.080
 UC4  C5   C6    aromatic  1.392  0.020  1.392
 UC4  C5   N     single    1.394  0.020  1.394
 UC4  C6   H6    single    0.930  0.020  1.080
 UC4  O7   C7    double    1.204  0.020  1.204
 UC4  C7   O8    single    1.320  0.020  1.320
 UC4  O8   C8    single    1.448  0.020  1.448
 UC4  C8   C9    single    1.514  0.020  1.514
 UC4  C8   C10   single    1.517  0.020  1.517
 UC4  C8   H8    single    0.970  0.020  1.090
 UC4  C9   H91   single    0.970  0.020  1.090
 UC4  C9   H92   single    0.970  0.020  1.090
 UC4  C9   H93   single    0.970  0.020  1.090
 UC4  C10  H101  single    0.970  0.020  1.090
 UC4  C10  H102  single    0.970  0.020  1.090
 UC4  C10  H103  single    0.970  0.020  1.090
 UC4  OA   CB    single    1.342  0.020  1.342
 UC4  OA   CE    single    1.419  0.020  1.419
 UC4  CB   CC    double    1.349  0.020  1.349
 UC4  CB   CF    single    1.498  0.020  1.498
 UC4  CC   S     single    1.778  0.020  1.778
 UC4  CC   CG    single    1.484  0.020  1.484
 UC4  S    CD    single    1.803  0.020  1.803
 UC4  CD   CE    single    1.510  0.020  1.510
 UC4  CD   HD1   single    0.970  0.020  1.090
 UC4  CD   HD2   single    0.970  0.020  1.090
 UC4  CE   HE1   single    0.970  0.020  1.090
 UC4  CE   HE2   single    0.970  0.020  1.090
 UC4  CF   HF1   single    0.970  0.020  1.090
 UC4  CF   HF2   single    0.970  0.020  1.090
 UC4  CF   HF3   single    0.970  0.020  1.090
 UC4  OG   CG    double    1.218  0.020  1.218
 UC4  CG   N     single    1.365  0.020  1.365
 UC4  N    HN    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
 UC4  C7    C1   C6    118.34  3.000
 UC4  C7    C1   C2    122.08  3.000
 UC4  C6    C1   C2    119.52  3.000
 UC4  C3    C2   C1    119.83  3.000
 UC4  C3    C2   CL    117.64  3.000
 UC4  C1    C2   CL    122.48  3.000
 UC4  H3    C3   C4    119.59  3.000
 UC4  H3    C3   C2    120.10  3.000
 UC4  C4    C3   C2    120.31  3.000
 UC4  H4    C4   C5    120.15  3.000
 UC4  H4    C4   C3    118.98  3.000
 UC4  C5    C4   C3    120.86  3.000
 UC4  N     C5   C6    124.55  3.000
 UC4  N     C5   C4    116.88  3.000
 UC4  C6    C5   C4    118.57  3.000
 UC4  H6    C6   C5    120.08  3.000
 UC4  H6    C6   C1    119.01  3.000
 UC4  C5    C6   C1    120.90  3.000
 UC4  C8    O8   C7    119.56  3.000
 UC4  H8    C8   C10   109.81  3.000
 UC4  H8    C8   C9    109.55  3.000
 UC4  C10   C8   C9    112.78  3.000
 UC4  H8    C8   O8    108.71  3.000
 UC4  C10   C8   O8    109.82  3.000
 UC4  C9    C8   O8    106.03  3.000
 UC4  H93   C9   H92   108.71  3.000
 UC4  H93   C9   H91   107.84  3.000
 UC4  H92   C9   H91   107.94  3.000
 UC4  H93   C9   C8    111.37  3.000
 UC4  H92   C9   C8    111.38  3.000
 UC4  H91   C9   C8    109.47  3.000
 UC4  H103  C10  H102  107.66  3.000
 UC4  H103  C10  H101  107.87  3.000
 UC4  H102  C10  H101  108.71  3.000
 UC4  H103  C10  C8    109.45  3.000
 UC4  H102  C10  C8    111.95  3.000
 UC4  H101  C10  C8    111.06  3.000
 UC4  CE    OA   CB    120.80  3.000
 UC4  CF    CB   CC    125.55  3.000
 UC4  CF    CB   OA    110.10  3.000
 UC4  CC    CB   OA    124.35  3.000
 UC4  CG    CC   S     113.98  3.000
 UC4  CG    CC   CB    121.66  3.000
 UC4  S     CC   CB    124.23  3.000
 UC4  CD    S    CC     98.25  3.000
 UC4  HD2   CD   HD1   108.54  3.000
 UC4  HD2   CD   CE    110.00  3.000
 UC4  HD1   CD   CE    111.24  3.000
 UC4  HD2   CD   S     107.06  3.000
 UC4  HD1   CD   S     110.09  3.000
 UC4  CE    CD   S     109.80  3.000
 UC4  HE2   CE   HE1   108.36  3.000
 UC4  HE2   CE   CD    110.41  3.000
 UC4  HE1   CE   CD    110.22  3.000
 UC4  HE2   CE   OA    109.81  3.000
 UC4  HE1   CE   OA    105.45  3.000
 UC4  CD    CE   OA    112.42  3.000
 UC4  N     CG   OG    123.15  3.000
 UC4  N     CG   CC    113.38  3.000
 UC4  OG    CG   CC    123.47  3.000
 UC4  HN    N    CG    116.67  3.000
 UC4  HN    N    C5    114.34  3.000
 UC4  CG    N    C5    128.95  3.000
 UC4  O8    C7   O7    124.88  3.000
 UC4  O8    C7   C1    111.31  3.000
 UC4  O7    C7   C1    123.80  3.000
 UC4  HF3   CF   HF2   107.61  3.000
 UC4  HF3   CF   HF1   108.32  3.000
 UC4  HF2   CF   HF1   107.79  3.000
 UC4  HF3   CF   CB    112.87  3.000
 UC4  HF2   CF   CB    110.75  3.000
 UC4  HF1   CF   CB    109.33  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
 UC4  CONST_01  C4    C3   C2  C1     0.00   0.0  0
 UC4  CONST_02  C4    C5   C6  C1     0.00   0.0  0
 UC4  CONST_03  C5    C6   C1  C2     0.00   0.0  0
 UC4  CONST_04  C5    C4   C3  C2     0.00   0.0  0
 UC4  CONST_05  C6    C1   C2  C3     0.00   0.0  0
 UC4  CONST_06  C6    C5   C4  C3     0.00   0.0  0
 UC4  CONST_07  C6    C1   C2  CL   180.00   0.0  0
 UC4  CONST_08  C4    C3   C2  CL   180.00   0.0  0
 UC4  CONST_09  N     C5   C6  C1   180.00   0.0  0
 UC4  CONST_10  C7    C1   C2  C3   180.00   0.0  0
 UC4  CONST_11  N     C5   C4  C3   180.00   0.0  0
 UC4  CONST_12  C7    C1   C6  C5   180.00   0.0  0
 UC4  CONST_13  H3    C3   C2  C1   180.00   0.0  0
 UC4  CONST_14  H6    C6   C1  C2   180.00   0.0  0
 UC4  CONST_15  H4    C4   C3  C2   180.00   0.0  0
 UC4  CONST_16  CC    CG   N   C5   180.00   0.0  0
 UC4  CONST_17  CG    N    C5  C4   180.00   0.0  0
 UC4  CONST_18  CG    N    C5  C6     0.00   0.0  0
 UC4  CONST_19  HN    N    C5  C4     0.00   0.0  0
 UC4  CONST_20  OG    CG   N   C5     0.00   0.0  0
 UC4  Var_01    S     CC   CB  OA    -3.93  30.0  1
 UC4  Var_02    S     CD   CE  OA   -64.78  30.0  1
 UC4  Var_03    CD    CE   OA  CB    48.96  30.0  1
 UC4  Var_04    CE    CD   S   CC    43.31  30.0  1
 UC4  Var_05    O7    C7   C1  C2    34.30  30.0  2
 UC4  Var_06    OG    CG   CC  CB    37.66  30.0  2
 UC4  Var_07    HF1   CF   CB  OA   -31.56  30.0  3
 UC4  Var_08    C9    C8   O8  C7   153.12  30.0  3
 UC4  Var_09    H91   C9   C8  O8  -178.84  30.0  3
 UC4  Var_10    H101  C10  C8  O8   -59.82  30.0  3

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
 UC4  plan-1  CL  0.020
 UC4  plan-1  C1  0.020
 UC4  plan-1  C2  0.020
 UC4  plan-1  C3  0.020
 UC4  plan-1  C4  0.020
 UC4  plan-1  C5  0.020
 UC4  plan-1  C6  0.020
 UC4  plan-1  N   0.020
 UC4  plan-1  H3  0.020
 UC4  plan-1  H4  0.020
 UC4  plan-1  H6  0.020
 UC4  plan-1  C7  0.020
 UC4  plan-2  C5  0.020
 UC4  plan-2  CC  0.020
 UC4  plan-2  CG  0.020
 UC4  plan-2  N   0.020
 UC4  plan-2  HN  0.020
 UC4  plan-2  OG  0.020
 UC4  plan-3  C1  0.020
 UC4  plan-3  O7  0.020
 UC4  plan-3  O8  0.020
 UC4  plan-3  C7  0.020

