# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 11:49:45 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
#
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
 2KG  2KG  (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one  ligand  46  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2KG
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
 2KG  C1   C  C     0   0.565  -0.4954  -2.0860  -0.3144
 2KG  C2   C  C     0  -0.258  -2.0041  -2.0576  -0.1164
 2KG  C3   C  C     0  -0.062  -1.7639  -0.6145   0.4512
 2KG  C6   C  CH3   0  -0.651  -2.7926  -2.1564  -1.4100
 2KG  C7   C  CH3   0  -0.645  -2.4921  -3.0522   0.9240
 2KG  C8   C  CR6   0   0.003  -2.4199   0.5322  -0.2560
 2KG  C11  C  CR16  0  -0.383  -4.4037   1.8835  -0.5821
 2KG  C12  C  CR16  0  -0.250  -3.7331   2.6218  -1.5511
 2KG  C15  C  CR16  0  -0.302   2.0317  -0.3804   0.0533
 2KG  C16  C  CR6   0  -0.189   3.1005   0.4124   0.4365
 2KG  C17  C  CR16  0  -0.253   2.9514   1.5229   1.2548
 2KG  C18  C  CR16  0  -0.234   1.6757   1.8444   1.6917
 2KG  C19  C  CR16  0  -0.293   0.5862   1.0713   1.3261
 2KG  C21  C  CH3   0  -0.436  -5.6654   0.2875   1.3610
 2KG  C23  C  CH3   0  -0.790   4.8745   1.0182  -1.6298
 2KG  O25  O  OS    0  -0.667   5.7043   0.4631   0.8072
 2KG  S22  S  S     0   1.216   4.7212   0.0101  -0.1739
 2KG  O24  O  OS    0  -0.666   4.7292  -1.3932  -0.5814
 2KG  C9   C  CR6   0   0.379   0.7565  -0.0472   0.5102
 2KG  N4   N  N     0  -0.573  -0.3450  -0.8124   0.1603
 2KG  O5   O  O     0  -0.433   0.3070  -2.8954  -0.7071
 2KG  C14  C  CR16  0  -0.287  -1.7776   1.2763  -1.2329
 2KG  C13  C  CR16  0  -0.269  -2.4236   2.3223  -1.8833
 2KG  C10  C  CR6   0   0.377  -3.7517   0.8375   0.0623
 2KG  H1   H  H     0   0.277  -1.9474  -0.5653   1.5283
 2KG  H2   H  HCH3  0   0.248  -2.7423  -3.1751  -1.7959
 2KG  H3   H  HCH3  0   0.246  -3.8419  -1.9148  -1.2373
 2KG  H4   H  HCH3  0   0.243  -2.4152  -1.4876  -2.1835
 2KG  H5   H  HCH3  0   0.240  -1.9064  -3.0010   1.8432
 2KG  H6   H  HCH3  0   0.247  -3.5330  -2.8457   1.1737
 2KG  H7   H  HCH3  0   0.243  -2.4312  -4.0715   0.5420
 2KG  H8   H  HCR6  0   0.282  -5.4290   2.1334  -0.3464
 2KG  H9   H  HCR6  0   0.259  -4.2510   3.4332  -2.0457
 2KG  H10  H  HCR6  0   0.295   2.1815  -1.2362  -0.5886
 2KG  H11  H  HCR6  0   0.286   3.7990   2.1267   1.5480
 2KG  H12  H  HCR6  0   0.279   1.5268   2.7050   2.3292
 2KG  H13  H  HCR6  0   0.286  -0.4002   1.3423   1.6793
 2KG  H14  H  HCH3  0   0.230  -5.8022   1.2849   1.7862
 2KG  H15  H  HCH3  0   0.230  -6.3448   0.1665   0.5140
 2KG  H16  H  HCH3  0   0.261  -5.9139  -0.4524   2.1175
 2KG  H17  H  HCH3  0   0.312   5.8617   0.8326  -2.0519
 2KG  H18  H  HCH3  0   0.297   4.1035   0.7400  -2.3448
 2KG  H19  H  HCH3  0   0.296   4.7770   2.0661  -1.3562
 2KG  H20  H  HCR6  0   0.259  -0.7551   1.0417  -1.5001
 2KG  H21  H  HCR6  0   0.253  -1.9025   2.8925  -2.6405
 2KG  O20  O  O2    0  -0.469  -4.3207   0.0500   0.9948

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
 2KG  O24  S22  double    1.461  0.020  1.461
 2KG  C23  S22  single    1.778  0.020  1.778
 2KG  S22  O25  double    1.461  0.020  1.461
 2KG  S22  C16  single    1.778  0.020  1.778
 2KG  C17  C16  aromatic  1.388  0.020  1.388
 2KG  C17  C18  aromatic  1.386  0.020  1.386
 2KG  C16  C15  aromatic  1.385  0.020  1.385
 2KG  C18  C19  aromatic  1.385  0.020  1.385
 2KG  C15  C9   aromatic  1.395  0.020  1.395
 2KG  C19  C9   aromatic  1.395  0.020  1.395
 2KG  C9   N4   single    1.386  0.020  1.386
 2KG  O5   C1   double    1.206  0.020  1.206
 2KG  N4   C1   single    1.367  0.020  1.367
 2KG  N4   C3   single    1.462  0.020  1.462
 2KG  C1   C2   single    1.522  0.020  1.522
 2KG  C14  C13  aromatic  1.391  0.020  1.391
 2KG  C14  C8   aromatic  1.386  0.020  1.386
 2KG  C13  C12  aromatic  1.384  0.020  1.384
 2KG  C3   C8   single    1.498  0.020  1.498
 2KG  C3   C2   single    1.569  0.020  1.569
 2KG  C8   C10  aromatic  1.403  0.020  1.403
 2KG  C2   C6   single    1.518  0.020  1.518
 2KG  C2   C7   single    1.520  0.020  1.520
 2KG  C12  C11  aromatic  1.391  0.020  1.391
 2KG  C10  C11  aromatic  1.391  0.020  1.391
 2KG  C10  O20  single    1.347  0.020  1.347
 2KG  O20  C21  single    1.414  0.020  1.414
 2KG  C3   H1   single    0.970  0.020  1.090
 2KG  C6   H2   single    0.970  0.020  1.090
 2KG  C6   H3   single    0.970  0.020  1.090
 2KG  C6   H4   single    0.970  0.020  1.090
 2KG  C7   H5   single    0.970  0.020  1.090
 2KG  C7   H6   single    0.970  0.020  1.090
 2KG  C7   H7   single    0.970  0.020  1.090
 2KG  C11  H8   single    0.930  0.020  1.080
 2KG  C12  H9   single    0.930  0.020  1.080
 2KG  C15  H10  single    0.930  0.020  1.080
 2KG  C17  H11  single    0.930  0.020  1.080
 2KG  C18  H12  single    0.930  0.020  1.080
 2KG  C19  H13  single    0.930  0.020  1.080
 2KG  C21  H14  single    0.970  0.020  1.090
 2KG  C21  H15  single    0.970  0.020  1.090
 2KG  C21  H16  single    0.970  0.020  1.090
 2KG  C23  H17  single    0.970  0.020  1.090
 2KG  C23  H18  single    0.970  0.020  1.090
 2KG  C23  H19  single    0.970  0.020  1.090
 2KG  C14  H20  single    0.930  0.020  1.080
 2KG  C13  H21  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
 2KG  O5   C1   N4   131.70  3.000
 2KG  N4   C1   C2    92.67  3.000
 2KG  O5   C1   C2   135.62  3.000
 2KG  C7   C2   C6   111.96  3.000
 2KG  C7   C2   C3   113.79  3.000
 2KG  C6   C2   C3   116.59  3.000
 2KG  C7   C2   C1   113.28  3.000
 2KG  C6   C2   C1   113.75  3.000
 2KG  C3   C2   C1    84.98  3.000
 2KG  H1   C3   N4   111.40  3.000
 2KG  H1   C3   C8   110.91  3.000
 2KG  N4   C3   C8   115.76  3.000
 2KG  H1   C3   C2   111.83  3.000
 2KG  C8   C3   C2   117.78  3.000
 2KG  N4   C3   C2    87.25  3.000
 2KG  H4   C6   H3   108.03  3.000
 2KG  H4   C6   H2   107.82  3.000
 2KG  H3   C6   H2   107.90  3.000
 2KG  H4   C6   C2   112.64  3.000
 2KG  H3   C6   C2   110.51  3.000
 2KG  H2   C6   C2   109.78  3.000
 2KG  H7   C7   H6   108.10  3.000
 2KG  H7   C7   H5   108.00  3.000
 2KG  H6   C7   H5   108.10  3.000
 2KG  H7   C7   C2   110.73  3.000
 2KG  H6   C7   C2   109.84  3.000
 2KG  H5   C7   C2   111.94  3.000
 2KG  C10  C8   C14  118.88  3.000
 2KG  C10  C8   C3   118.36  3.000
 2KG  C14  C8   C3   122.73  3.000
 2KG  H8   C11  C10  121.15  3.000
 2KG  H8   C11  C12  119.11  3.000
 2KG  C10  C11  C12  119.74  3.000
 2KG  H9   C12  C13  120.36  3.000
 2KG  H9   C12  C11  119.06  3.000
 2KG  C13  C12  C11  120.58  3.000
 2KG  H10  C15  C9   120.71  3.000
 2KG  H10  C15  C16  120.73  3.000
 2KG  C9   C15  C16  118.57  3.000
 2KG  S22  C16  C17  118.79  3.000
 2KG  C17  C16  C15  122.58  3.000
 2KG  S22  C16  C15  118.62  3.000
 2KG  H11  C17  C18  120.43  3.000
 2KG  H11  C17  C16  121.51  3.000
 2KG  C18  C17  C16  118.06  3.000
 2KG  H12  C18  C19  119.44  3.000
 2KG  H12  C18  C17  119.81  3.000
 2KG  C19  C18  C17  120.75  3.000
 2KG  H13  C19  C9   120.20  3.000
 2KG  H13  C19  C18  119.41  3.000
 2KG  C9   C19  C18  120.39  3.000
 2KG  H16  C21  H15  108.79  3.000
 2KG  H16  C21  H14  108.77  3.000
 2KG  H15  C21  H14  108.96  3.000
 2KG  H16  C21  O20  106.46  3.000
 2KG  H15  C21  O20  111.84  3.000
 2KG  H14  C21  O20  111.91  3.000
 2KG  H19  C23  H18  110.39  3.000
 2KG  H19  C23  H17  110.05  3.000
 2KG  H18  C23  H17  110.12  3.000
 2KG  H19  C23  S22  109.43  3.000
 2KG  H18  C23  S22  109.40  3.000
 2KG  H17  C23  S22  107.38  3.000
 2KG  O24  S22  O25  118.77  3.000
 2KG  O25  S22  C23  108.43  3.000
 2KG  O24  S22  C23  108.41  3.000
 2KG  O25  S22  C16  108.22  3.000
 2KG  C23  S22  C16  103.38  3.000
 2KG  O24  S22  C16  108.54  3.000
 2KG  N4   C9   C19  119.56  3.000
 2KG  N4   C9   C15  120.79  3.000
 2KG  C19  C9   C15  119.65  3.000
 2KG  C9   N4   C3   130.27  3.000
 2KG  C3   N4   C1    95.07  3.000
 2KG  C9   N4   C1   133.57  3.000
 2KG  H20  C14  C13  119.09  3.000
 2KG  H20  C14  C8   119.69  3.000
 2KG  C13  C14  C8   121.22  3.000
 2KG  H21  C13  C14  120.01  3.000
 2KG  H21  C13  C12  120.66  3.000
 2KG  C14  C13  C12  119.34  3.000
 2KG  O20  C10  C11  124.23  3.000
 2KG  O20  C10  C8   115.53  3.000
 2KG  C11  C10  C8   120.24  3.000
 2KG  C10  O20  C21  118.88  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
 2KG  CONST_01  C12  C13  C14  C8     0.00   0.0  0
 2KG  CONST_02  C12  C11  C10  C8     0.00   0.0  0
 2KG  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 2KG  CONST_04  C14  C8   C10  C11    0.00   0.0  0
 2KG  CONST_05  C18  C17  C16  C15    0.00   0.0  0
 2KG  CONST_06  C18  C19  C9   C15    0.00   0.0  0
 2KG  CONST_07  C19  C18  C17  C16    0.00   0.0  0
 2KG  CONST_08  C19  C9   C15  C16    0.00   0.0  0
 2KG  CONST_09  C9   C15  C16  C17    0.00   0.0  0
 2KG  CONST_10  C9   C19  C18  C17    0.00   0.0  0
 2KG  CONST_11  C10  C8   C14  C13    0.00   0.0  0
 2KG  CONST_12  C10  C11  C12  C13    0.00   0.0  0
 2KG  CONST_13  C13  C14  C8   C3   180.00   0.0  0
 2KG  CONST_14  C11  C10  C8   C3   180.00   0.0  0
 2KG  CONST_15  N4   C9   C15  C16  180.00   0.0  0
 2KG  CONST_16  N4   C9   C19  C18  180.00   0.0  0
 2KG  CONST_17  C9   N4   C1   C2   180.00   0.0  0
 2KG  CONST_18  C3   N4   C1   C2     0.00   0.0  0
 2KG  CONST_19  O20  C10  C8   C3     0.00   0.0  0
 2KG  CONST_20  O20  C10  C11  C12  180.00   0.0  0
 2KG  CONST_21  S22  C16  C17  C18  180.00   0.0  0
 2KG  CONST_22  C14  C8   C10  O20  180.00   0.0  0
 2KG  CONST_23  C9   C15  C16  S22  180.00   0.0  0
 2KG  CONST_24  O5   C1   N4   C3   180.00   0.0  0
 2KG  CONST_25  O5   C1   C2   C3   180.00   0.0  0
 2KG  CONST_26  O5   C1   N4   C9     0.00   0.0  0
 2KG  CONST_27  H20  C14  C8   C3     0.00   0.0  0
 2KG  CONST_28  H21  C13  C14  C8   180.00   0.0  0
 2KG  CONST_29  H8   C11  C10  C8   180.00   0.0  0
 2KG  CONST_30  H11  C17  C16  C15  180.00   0.0  0
 2KG  CONST_31  H13  C19  C9   C15  180.00   0.0  0
 2KG  CONST_32  H12  C18  C17  C16  180.00   0.0  0
 2KG  CONST_33  H10  C15  C16  C17  180.00   0.0  0
 2KG  CONST_34  H9   C12  C13  C14  180.00   0.0  0
 2KG  Var_01    C15  C9   N4   C1    19.04  30.0  2
 2KG  Var_02    N4   C1   C2   C6   115.58  30.0  1
 2KG  Var_03    O24  S22  C16  C15  -21.36  30.0  2
 2KG  Var_04    H2   C6   C2   C1    73.44  30.0  3
 2KG  Var_05    H5   C7   C2   C1    48.08  30.0  3
 2KG  Var_06    H17  C23  S22  C16  179.12  30.0  3
 2KG  Var_07    H14  C21  O20  C10  -61.18  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
 2KG  chir_01  C3  N4  C8  C2  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
 2KG  plan-1  C15  0.020
 2KG  plan-1  C16  0.020
 2KG  plan-1  C17  0.020
 2KG  plan-1  C18  0.020
 2KG  plan-1  C19  0.020
 2KG  plan-1  S22  0.020
 2KG  plan-1  C9   0.020
 2KG  plan-1  N4   0.020
 2KG  plan-1  H10  0.020
 2KG  plan-1  H11  0.020
 2KG  plan-1  H12  0.020
 2KG  plan-1  H13  0.020
 2KG  plan-2  C3   0.020
 2KG  plan-2  C8   0.020
 2KG  plan-2  C11  0.020
 2KG  plan-2  C12  0.020
 2KG  plan-2  C14  0.020
 2KG  plan-2  C13  0.020
 2KG  plan-2  C10  0.020
 2KG  plan-2  H8   0.020
 2KG  plan-2  H9   0.020
 2KG  plan-2  H20  0.020
 2KG  plan-2  H21  0.020
 2KG  plan-2  O20  0.020
 2KG  plan-3  C1   0.020
 2KG  plan-3  C2   0.020
 2KG  plan-3  C3   0.020
 2KG  plan-3  C9   0.020
 2KG  plan-3  N4   0.020
 2KG  plan-3  O5   0.020

