# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 00:39:53 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (6S)-4-benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzisothiazol-5-yl)morpholin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc4ccccc4)C(=O)CO3
#
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
 CP8  CP8  (6S)-4-benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzisothiazol-5-yl)morpholin-3-one  ligand  46  26  .  2022-07-24  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_CP8
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
 CP8  C1    C  CR56  0   0.450   0.2666  -0.7048   3.1682
 CP8  C2    C  CR56  0  -0.009  -0.2604   0.2555   2.2985
 CP8  N3    N  NR5   0  -0.696  -0.3569  -0.7188   4.4162
 CP8  C4    C  CR16  0  -0.308   1.3074  -1.5234   2.7668
 CP8  C5    C  CR16  0  -0.342   0.2521   0.4054   1.0289
 CP8  C6    C  CH2   0  -0.634  -1.3856   1.0256   2.9142
 CP8  S7    S  S     0   1.359  -1.1129   0.7674   4.6726
 CP8  C8    C  CH3   0  -0.551   0.2347  -1.3922   5.5573
 CP8  C9    C  CR16  0  -0.312   1.8024  -1.3739   1.4753
 CP8  C10   C  CR6   0   0.098   1.2922  -0.4237   0.6014
 CP8  O11   O  OS    0  -0.647  -2.3320   0.5506   5.4287
 CP8  O12   O  OS    0  -0.649  -0.1632   1.7438   5.1828
 CP8  C13   C  CH1   0  -0.059   1.8483  -0.2942  -0.7873
 CP8  C14   C  CH2   0  -0.247   0.8471  -0.7591  -1.8302
 CP8  O15   O  O2    0  -0.478   2.1616   1.0593  -1.0334
 CP8  N16   N  NT    0  -0.459   1.3109  -0.4645  -3.1748
 CP8  C17   C  CH2   0  -0.290   2.8330   1.2144  -2.2538
 CP8  C18   C  CH2   0  -0.417   0.6199  -1.1530  -4.2531
 CP8  C19   C  C     0   0.513   2.2204   0.4893  -3.4388
 CP8  C20   C  CR6   0   0.132  -0.7691  -0.6095  -4.4737
 CP8  O21   O  O     0  -0.510   2.6011   0.7769  -4.5661
 CP8  C22   C  CR16  0  -0.294  -0.9507   0.6657  -5.0079
 CP8  C23   C  CR16  0  -0.305  -1.8880  -1.3596  -4.1291
 CP8  C24   C  CR16  0  -0.241  -2.2264   1.1771  -5.1915
 CP8  C25   C  CR16  0  -0.242  -3.1684  -0.8499  -4.3123
 CP8  C26   C  CR16  0  -0.266  -3.3398   0.4205  -4.8422
 CP8  H4    H  HCR6  0   0.281   1.7380  -2.2596   3.4317
 CP8  H5    H  HCR6  0   0.265  -0.1577   1.1647   0.3741
 CP8  H6C1  H  HCH2  0   0.334  -1.3826   2.0948   2.7068
 CP8  H6C2  H  HCH2  0   0.335  -2.3623   0.6047   2.6679
 CP8  H8C1  H  HCH3  0   0.273  -0.4195  -1.2868   6.4202
 CP8  H8C2  H  HCH3  0   0.275   0.3131  -2.4551   5.3384
 CP8  H8C3  H  HCH3  0   0.256   1.2244  -1.0035   5.8034
 CP8  H9    H  HCR6  0   0.264   2.6183  -2.0088   1.1528
 CP8  H13   H  HCH1  0   0.253   2.7548  -0.9135  -0.8656
 CP8  H141  H  HCH2  0   0.260   0.7124  -1.8394  -1.7386
 CP8  H142  H  HCH2  0   0.252  -0.1298  -0.2963  -1.6536
 CP8  H171  H  HCH2  0   0.252   3.8782   0.8805  -2.1810
 CP8  H172  H  HCH2  0   0.276   2.8481   2.2794  -2.4891
 CP8  H181  H  HCH2  0   0.282   1.2173  -1.0692  -5.1589
 CP8  H182  H  HCH2  0   0.272   0.5690  -2.2138  -3.9989
 CP8  H22   H  HCR6  0   0.252  -0.0890   1.2593  -5.2895
 CP8  H23   H  HCR6  0   0.253  -1.7609  -2.3539  -3.7165
 CP8  H24   H  HCR6  0   0.256  -2.3549   2.1662  -5.6122
 CP8  H25   H  HCR6  0   0.256  -4.0300  -1.4459  -4.0401
 CP8  H26   H  HCR6  0   0.257  -4.3350   0.8203  -4.9868

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
 CP8  C1   C2    aromatic  1.399  0.020  1.399
 CP8  C1   N3    single    1.395  0.020  1.395
 CP8  C1   C4    aromatic  1.384  0.020  1.384
 CP8  C2   C5    aromatic  1.377  0.020  1.377
 CP8  C2   C6    single    1.496  0.020  1.496
 CP8  N3   S7    single    1.687  0.020  1.687
 CP8  N3   C8    single    1.451  0.020  1.451
 CP8  C4   C9    aromatic  1.391  0.020  1.391
 CP8  C4   H4    single    0.930  0.020  1.080
 CP8  C5   C10   aromatic  1.397  0.020  1.397
 CP8  C5   H5    single    0.930  0.020  1.080
 CP8  C6   S7    single    1.798  0.020  1.798
 CP8  C6   H6C1  single    0.970  0.020  1.090
 CP8  C6   H6C2  single    0.970  0.020  1.090
 CP8  S7   O11   double    1.451  0.020  1.451
 CP8  S7   O12   double    1.455  0.020  1.455
 CP8  C8   H8C1  single    0.970  0.020  1.090
 CP8  C8   H8C2  single    0.970  0.020  1.090
 CP8  C8   H8C3  single    0.970  0.020  1.090
 CP8  C9   C10   aromatic  1.388  0.020  1.388
 CP8  C9   H9    single    0.930  0.020  1.080
 CP8  C10  C13   single    1.501  0.020  1.501
 CP8  C13  C14   single    1.519  0.020  1.519
 CP8  C13  O15   single    1.411  0.020  1.411
 CP8  C13  H13   single    0.970  0.020  1.090
 CP8  C14  N16   single    1.452  0.020  1.452
 CP8  C14  H141  single    0.970  0.020  1.090
 CP8  C14  H142  single    0.970  0.020  1.090
 CP8  O15  C17   single    1.402  0.020  1.402
 CP8  N16  C18   single    1.454  0.020  1.454
 CP8  N16  C19   single    1.344  0.020  1.344
 CP8  C17  C19   single    1.518  0.020  1.518
 CP8  C17  H171  single    0.970  0.020  1.090
 CP8  C17  H172  single    0.970  0.020  1.090
 CP8  C18  C20   single    1.508  0.020  1.508
 CP8  C18  H181  single    0.970  0.020  1.090
 CP8  C18  H182  single    0.970  0.020  1.090
 CP8  C19  O21   double    1.224  0.020  1.224
 CP8  C20  C22   aromatic  1.394  0.020  1.394
 CP8  C20  C23   aromatic  1.390  0.020  1.390
 CP8  C22  C24   aromatic  1.387  0.020  1.387
 CP8  C22  H22   single    0.930  0.020  1.080
 CP8  C23  C25   aromatic  1.390  0.020  1.390
 CP8  C23  H23   single    0.930  0.020  1.080
 CP8  C24  C26   aromatic  1.391  0.020  1.391
 CP8  C24  H24   single    0.930  0.020  1.080
 CP8  C25  C26   aromatic  1.387  0.020  1.387
 CP8  C25  H25   single    0.930  0.020  1.080
 CP8  C26  H26   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
 CP8  C4    C1   N3    126.14  3.000
 CP8  C4    C1   C2    120.61  3.000
 CP8  N3    C1   C2    113.25  3.000
 CP8  C6    C2   C5    127.10  3.000
 CP8  C6    C2   C1    112.39  3.000
 CP8  C5    C2   C1    120.51  3.000
 CP8  C8    N3   S7    118.16  3.000
 CP8  C8    N3   C1    121.73  3.000
 CP8  S7    N3   C1    109.11  3.000
 CP8  H4    C4   C9    120.15  3.000
 CP8  H4    C4   C1    121.60  3.000
 CP8  C9    C4   C1    118.25  3.000
 CP8  H5    C5   C10   120.84  3.000
 CP8  H5    C5   C2    119.52  3.000
 CP8  C10   C5   C2    119.64  3.000
 CP8  H6C2  C6   H6C1  109.76  3.000
 CP8  H6C2  C6   S7    107.51  3.000
 CP8  H6C1  C6   S7    109.07  3.000
 CP8  H6C2  C6   C2    112.43  3.000
 CP8  H6C1  C6   C2    115.15  3.000
 CP8  S7    C6   C2    102.39  3.000
 CP8  O12   S7   O11   117.79  3.000
 CP8  O12   S7   C6    110.22  3.000
 CP8  O11   S7   C6    113.81  3.000
 CP8  O12   S7   N3    110.62  3.000
 CP8  O11   S7   N3    108.91  3.000
 CP8  C6    S7   N3     92.63  3.000
 CP8  H8C3  C8   H8C2  109.15  3.000
 CP8  H8C3  C8   H8C1  109.39  3.000
 CP8  H8C2  C8   H8C1  107.31  3.000
 CP8  H8C3  C8   N3    112.44  3.000
 CP8  H8C2  C8   N3    108.93  3.000
 CP8  H8C1  C8   N3    109.49  3.000
 CP8  H9    C9   C10   119.39  3.000
 CP8  H9    C9   C4    118.78  3.000
 CP8  C10   C9   C4    121.82  3.000
 CP8  C13   C10  C9    120.34  3.000
 CP8  C13   C10  C5    120.50  3.000
 CP8  C9    C10  C5    119.15  3.000
 CP8  H13   C13  O15   110.15  3.000
 CP8  H13   C13  C14   108.78  3.000
 CP8  O15   C13  C14   108.68  3.000
 CP8  H13   C13  C10   108.80  3.000
 CP8  O15   C13  C10   109.04  3.000
 CP8  C14   C13  C10   111.38  3.000
 CP8  H142  C14  H141  107.12  3.000
 CP8  H142  C14  N16   110.39  3.000
 CP8  H141  C14  N16   108.51  3.000
 CP8  H142  C14  C13   110.36  3.000
 CP8  H141  C14  C13   109.05  3.000
 CP8  N16   C14  C13   111.29  3.000
 CP8  C17   O15  C13   111.37  3.000
 CP8  C19   N16  C18   120.79  3.000
 CP8  C19   N16  C14   122.81  3.000
 CP8  C18   N16  C14   116.02  3.000
 CP8  H172  C17  H171  107.31  3.000
 CP8  H172  C17  C19   107.67  3.000
 CP8  H171  C17  C19   106.87  3.000
 CP8  H172  C17  O15   107.61  3.000
 CP8  H171  C17  O15   111.35  3.000
 CP8  C19   C17  O15   115.69  3.000
 CP8  H182  C18  H181  107.11  3.000
 CP8  H182  C18  C20   109.96  3.000
 CP8  H181  C18  C20   110.86  3.000
 CP8  H182  C18  N16   108.03  3.000
 CP8  H181  C18  N16   108.66  3.000
 CP8  C20   C18  N16   112.06  3.000
 CP8  O21   C19  C17   118.76  3.000
 CP8  O21   C19  N16   123.92  3.000
 CP8  C17   C19  N16   117.30  3.000
 CP8  C23   C20  C22   118.92  3.000
 CP8  C23   C20  C18   120.70  3.000
 CP8  C22   C20  C18   120.37  3.000
 CP8  H22   C22  C24   119.68  3.000
 CP8  H22   C22  C20   119.80  3.000
 CP8  C24   C22  C20   120.51  3.000
 CP8  H23   C23  C25   119.63  3.000
 CP8  H23   C23  C20   119.66  3.000
 CP8  C25   C23  C20   120.71  3.000
 CP8  H24   C24  C26   119.98  3.000
 CP8  H24   C24  C22   119.84  3.000
 CP8  C26   C24  C22   120.18  3.000
 CP8  H25   C25  C26   120.13  3.000
 CP8  H25   C25  C23   119.88  3.000
 CP8  C26   C25  C23   119.99  3.000
 CP8  H26   C26  C25   120.20  3.000
 CP8  H26   C26  C24   120.11  3.000
 CP8  C25   C26  C24   119.69  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
 CP8  CONST_01  C10   C5   C2   C1      0.00   0.0  0
 CP8  CONST_02  C10   C9   C4   C1      0.00   0.0  0
 CP8  CONST_03  C9    C4   C1   C2      0.00   0.0  0
 CP8  CONST_04  C9    C10  C5   C2      0.00   0.0  0
 CP8  CONST_05  C5    C2   C1   C4      0.00   0.0  0
 CP8  CONST_06  C5    C10  C9   C4      0.00   0.0  0
 CP8  CONST_07  C26   C24  C22  C20     0.00   0.0  0
 CP8  CONST_08  C26   C25  C23  C20     0.00   0.0  0
 CP8  CONST_09  C25   C23  C20  C22     0.00   0.0  0
 CP8  CONST_10  C25   C26  C24  C22     0.00   0.0  0
 CP8  CONST_11  C24   C22  C20  C23     0.00   0.0  0
 CP8  CONST_12  C24   C26  C25  C23     0.00   0.0  0
 CP8  CONST_13  C13   C10  C5   C2    180.00   0.0  0
 CP8  CONST_14  C13   C10  C9   C4    180.00   0.0  0
 CP8  CONST_15  C17   C19  N16  C14     0.00   0.0  0
 CP8  CONST_16  C24   C22  C20  C18   180.00   0.0  0
 CP8  CONST_17  C25   C23  C20  C18   180.00   0.0  0
 CP8  CONST_18  O21   C19  N16  C14   180.00   0.0  0
 CP8  CONST_19  C18   N16  C19  C17   180.00   0.0  0
 CP8  CONST_20  H5    C5   C2   C1    180.00   0.0  0
 CP8  CONST_21  H9    C9   C4   C1    180.00   0.0  0
 CP8  CONST_22  H4    C4   C1   C2    180.00   0.0  0
 CP8  CONST_23  H24   C24  C22  C20   180.00   0.0  0
 CP8  CONST_24  H25   C25  C23  C20   180.00   0.0  0
 CP8  CONST_25  H23   C23  C20  C22   180.00   0.0  0
 CP8  CONST_26  H26   C26  C24  C22   180.00   0.0  0
 CP8  CONST_27  H22   C22  C20  C23   180.00   0.0  0
 CP8  CONST_28  O21   C19  N16  C18     0.00   0.0  0
 CP8  Var_01    S7    C6   C2   C1     20.57  30.0  1
 CP8  Var_02    C6    S7   N3   C1     29.26  30.0  1
 CP8  Var_03    S7    N3   C1   C2    -21.38  30.0  1
 CP8  Var_04    N3    S7   C6   C2    -27.82  30.0  1
 CP8  Var_05    C19   N16  C14  C13   -22.17  30.0  1
 CP8  Var_06    C19   C17  O15  C13    47.26  30.0  1
 CP8  Var_07    N16   C19  C17  O15   -15.27  30.0  1
 CP8  Var_08    C20   C18  N16  C14    72.51  30.0  3
 CP8  Var_09    C22   C20  C18  N16    69.73  30.0  2
 CP8  Var_10    H8C1  C8   N3   C1   -179.44  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
 CP8  chir_01  C13  C10  C14  O15  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
 CP8  plan-1  C18  0.020
 CP8  plan-1  C20  0.020
 CP8  plan-1  C22  0.020
 CP8  plan-1  C23  0.020
 CP8  plan-1  C24  0.020
 CP8  plan-1  C25  0.020
 CP8  plan-1  C26  0.020
 CP8  plan-1  H22  0.020
 CP8  plan-1  H23  0.020
 CP8  plan-1  H24  0.020
 CP8  plan-1  H25  0.020
 CP8  plan-1  H26  0.020
 CP8  plan-2  C1   0.020
 CP8  plan-2  C2   0.020
 CP8  plan-2  N3   0.020
 CP8  plan-2  C4   0.020
 CP8  plan-2  C5   0.020
 CP8  plan-2  C6   0.020
 CP8  plan-2  C9   0.020
 CP8  plan-2  C10  0.020
 CP8  plan-2  C13  0.020
 CP8  plan-2  H4   0.020
 CP8  plan-2  H5   0.020
 CP8  plan-2  H9   0.020
 CP8  plan-3  C1   0.020
 CP8  plan-3  N3   0.020
 CP8  plan-3  S7   0.020
 CP8  plan-3  C8   0.020
 CP8  plan-4  C14  0.020
 CP8  plan-4  N16  0.020
 CP8  plan-4  C17  0.020
 CP8  plan-4  C18  0.020
 CP8  plan-4  C19  0.020
 CP8  plan-4  O21  0.020

