# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:07:42 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
#
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
 B34  B34  (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one  ligand  48  28  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B34
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
 B34  O26   O  OS    0  -0.702   4.0056   0.4936   2.9326
 B34  S28   S  S     0   1.373   3.8363  -0.0981   1.6195
 B34  O25   O  OS    0  -0.633   4.6860  -1.2157   1.2571
 B34  C12   C  CR56  0  -0.244   3.8103   1.1338   0.3591
 B34  C9    C  CR16  0  -0.200   4.8528   1.9363  -0.0380
 B34  C5    C  CR16  0  -0.272   4.5955   2.8468  -1.0587
 B34  N22   N  N     0  -0.762   2.2419  -0.5143   1.3989
 B34  C13   C  CR5   0   0.563   1.6560   0.1866   0.4619
 B34  C10   C  CR56  0   0.077   2.5371   1.1853  -0.1964
 B34  C6    C  CR16  0  -0.343   2.2928   2.0962  -1.2127
 B34  C2    C  CR16  0  -0.177   3.3337   2.9197  -1.6322
 B34  C14   C  CR5   0  -0.384   0.2789  -0.1172   0.2240
 B34  C16   C  CR5   0   0.520  -0.7215   0.4501  -0.7024
 B34  O24   O  O     0  -0.303  -0.5920   1.3485  -1.5147
 B34  N23   N  NR5   0  -0.539  -1.8814  -0.2252  -0.4805
 B34  C17   C  CR15  0  -0.106  -1.7875  -1.2328   0.5495
 B34  C21   C  CH1   0  -0.286  -2.1872  -2.6372   0.0574
 B34  C19   C  CH3   0  -0.691  -1.2884  -3.1284  -1.0693
 B34  C18   C  CH3   0  -0.672  -2.2757  -3.6464   1.1958
 B34  C15   C  CR5   0   0.468  -0.3606  -1.0884   0.9613
 B34  O27   O  OH1   0  -0.548   0.1293  -1.8214   1.9025
 B34  C20   C  CH2   0  -0.425  -3.1306   0.0716  -1.1357
 B34  C11   C  CR6   0   0.106  -4.2072   0.4662  -0.1564
 B34  C7    C  CR16  0  -0.278  -5.4070  -0.2328  -0.1084
 B34  C3    C  CR16  0  -0.207  -6.4041   0.1289   0.7893
 B34  C8    C  CR16  0  -0.271  -4.0132   1.5338   0.7174
 B34  C4    C  CR16  0  -0.269  -5.0038   1.8940   1.6172
 B34  C1    C  CR16  0  -0.268  -6.2031   1.1925   1.6552
 B34  H9    H  HCR6  0   0.270   5.8246   1.8588   0.4245
 B34  H5    H  HCR6  0   0.279   5.3841   3.4996  -1.4057
 B34  H6    H  HCR6  0   0.278   1.3184   2.1682  -1.6686
 B34  H2    H  HCR6  0   0.283   3.1526   3.6332  -2.4240
 B34  H17   H  HCR5  0   0.312  -2.4237  -0.9633   1.4039
 B34  H21   H  HCH1  0   0.254  -3.2009  -2.5233  -0.3407
 B34  H19   H  HCH3  0   0.235  -0.2767  -3.3369  -0.7158
 B34  H19A  H  HCH3  0   0.231  -1.6815  -4.0550  -1.4870
 B34  H19B  H  HCH3  0   0.271  -1.2159  -2.4084  -1.8853
 B34  H18   H  HCH3  0   0.229  -1.2963  -3.9266   1.5797
 B34  H18A  H  HCH3  0   0.271  -2.8683  -3.2659   2.0291
 B34  H18B  H  HCH3  0   0.232  -2.7601  -4.5564   0.8420
 B34  H20   H  HCH2  0   0.256  -2.9452   0.8747  -1.8486
 B34  H20A  H  HCH2  0   0.280  -3.4629  -0.7902  -1.7208
 B34  H7    H  HCR6  0   0.255  -5.5675  -1.0688  -0.7795
 B34  H3    H  HCR6  0   0.261  -7.3332  -0.4249   0.8119
 B34  H8    H  HCR6  0   0.253  -3.0854   2.0934   0.6965
 B34  H4    H  HCR6  0   0.251  -4.8427   2.7269   2.2880
 B34  H1    H  HCR6  0   0.256  -6.9749   1.4760   2.3579
 B34  H201  H  HOH1  0   0.514   1.0911  -1.5581   2.0085

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
 B34  S28  O26   double    1.450  0.020  1.450
 B34  S28  O25   double    1.450  0.020  1.450
 B34  S28  C12   single    1.763  0.020  1.763
 B34  C12  C9    aromatic  1.374  0.020  1.374
 B34  C9   C5    aromatic  1.392  0.020  1.392
 B34  C9   H9    single    0.930  0.020  1.080
 B34  C5   H5    single    0.930  0.020  1.080
 B34  N22  S28   single    1.662  0.020  1.662
 B34  C13  N22   double    1.309  0.020  1.309
 B34  C13  C10   single    1.486  0.020  1.486
 B34  C10  C12   aromatic  1.390  0.020  1.390
 B34  C10  C6    aromatic  1.386  0.020  1.386
 B34  C6   C2    aromatic  1.392  0.020  1.392
 B34  C6   H6    single    0.930  0.020  1.080
 B34  C2   C5    aromatic  1.388  0.020  1.388
 B34  C2   H2    single    0.930  0.020  1.080
 B34  C14  C13   single    1.430  0.020  1.430
 B34  C16  C14   single    1.477  0.020  1.477
 B34  C16  O24   double    1.218  0.020  1.218
 B34  N23  C16   single    1.360  0.020  1.360
 B34  C17  N23   single    1.444  0.020  1.444
 B34  C17  C15   single    1.492  0.020  1.492
 B34  C17  H17   single    0.970  0.020  1.090
 B34  C21  C17   single    1.541  0.020  1.541
 B34  C21  C18   single    1.524  0.020  1.524
 B34  C21  H21   single    0.970  0.020  1.090
 B34  C19  C21   single    1.523  0.020  1.523
 B34  C19  H19   single    0.970  0.020  1.090
 B34  C19  H19A  single    0.970  0.020  1.090
 B34  C19  H19B  single    0.970  0.020  1.090
 B34  C18  H18   single    0.970  0.020  1.090
 B34  C18  H18A  single    0.970  0.020  1.090
 B34  C18  H18B  single    0.970  0.020  1.090
 B34  C15  C14   double    1.377  0.020  1.377
 B34  C15  O27   single    1.290  0.020  1.290
 B34  C20  N23   single    1.441  0.020  1.441
 B34  C20  H20   single    0.970  0.020  1.090
 B34  C20  H20A  single    0.970  0.020  1.090
 B34  C11  C20   single    1.508  0.020  1.508
 B34  C11  C8    aromatic  1.393  0.020  1.393
 B34  C7   C11   aromatic  1.389  0.020  1.389
 B34  C7   H7    single    0.930  0.020  1.080
 B34  C3   C7    aromatic  1.390  0.020  1.390
 B34  C3   C1    aromatic  1.386  0.020  1.386
 B34  C3   H3    single    0.930  0.020  1.080
 B34  C8   H8    single    0.930  0.020  1.080
 B34  C4   C8    aromatic  1.386  0.020  1.386
 B34  C4   H4    single    0.930  0.020  1.080
 B34  C1   C4    aromatic  1.390  0.020  1.390
 B34  C1   H1    single    0.930  0.020  1.080
 B34  O27  H201  single    0.850  0.020  0.980

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
 B34  N22   S28  C12    93.78  3.000
 B34  N22   S28  O25   109.63  3.000
 B34  C12   S28  O25   111.63  3.000
 B34  N22   S28  O26   109.53  3.000
 B34  C12   S28  O26   111.34  3.000
 B34  O25   S28  O26   118.19  3.000
 B34  C10   C12  C9    123.90  3.000
 B34  C10   C12  S28   108.98  3.000
 B34  C9    C12  S28   127.12  3.000
 B34  H9    C9   C5    121.86  3.000
 B34  H9    C9   C12   121.16  3.000
 B34  C5    C9   C12   116.98  3.000
 B34  H5    C5   C2    119.93  3.000
 B34  C2    C5   C9    120.37  3.000
 B34  H5    C5   C9    119.71  3.000
 B34  C13   N22  S28   112.98  3.000
 B34  C14   C13  C10   129.80  3.000
 B34  C14   C13  N22   115.88  3.000
 B34  C10   C13  N22   114.31  3.000
 B34  C6    C10  C13   131.45  3.000
 B34  C6    C10  C12   118.60  3.000
 B34  C13   C10  C12   109.95  3.000
 B34  H6    C6   C2    120.59  3.000
 B34  H6    C6   C10   120.87  3.000
 B34  C2    C6   C10   118.54  3.000
 B34  H2    C2   C6    119.07  3.000
 B34  H2    C2   C5    119.32  3.000
 B34  C6    C2   C5    121.61  3.000
 B34  C15   C14  C16   106.99  3.000
 B34  C15   C14  C13   120.53  3.000
 B34  C16   C14  C13   132.46  3.000
 B34  N23   C16  O24   124.44  3.000
 B34  N23   C16  C14   106.54  3.000
 B34  O24   C16  C14   129.02  3.000
 B34  C20   N23  C17   121.62  3.000
 B34  C20   N23  C16   124.24  3.000
 B34  C17   N23  C16   114.03  3.000
 B34  H17   C17  C15   108.38  3.000
 B34  H17   C17  C21   108.77  3.000
 B34  C15   C17  C21   115.11  3.000
 B34  C21   C17  N23   113.04  3.000
 B34  H17   C17  N23   110.23  3.000
 B34  C15   C17  N23   101.04  3.000
 B34  H21   C21  C18   106.66  3.000
 B34  H21   C21  C19   108.12  3.000
 B34  C18   C21  C19   111.93  3.000
 B34  C19   C21  C17   112.16  3.000
 B34  H21   C21  C17   105.15  3.000
 B34  C18   C21  C17   112.34  3.000
 B34  H19B  C19  H19A  107.37  3.000
 B34  H19B  C19  H19   107.86  3.000
 B34  H19A  C19  H19   107.22  3.000
 B34  H19B  C19  C21   112.33  3.000
 B34  H19A  C19  C21   110.18  3.000
 B34  H19   C19  C21   111.66  3.000
 B34  H18B  C18  H18A  107.33  3.000
 B34  H18B  C18  H18   107.43  3.000
 B34  H18A  C18  H18   108.00  3.000
 B34  H18B  C18  C21   109.65  3.000
 B34  H18A  C18  C21   111.79  3.000
 B34  H18   C18  C21   112.43  3.000
 B34  O27   C15  C17   120.64  3.000
 B34  O27   C15  C14   127.98  3.000
 B34  C17   C15  C14   111.38  3.000
 B34  H201  O27  C15   106.99  3.000
 B34  H20A  C20  H20   106.41  3.000
 B34  H20A  C20  C11   109.68  3.000
 B34  H20   C20  C11   110.70  3.000
 B34  C11   C20  N23   112.18  3.000
 B34  H20A  C20  N23   110.14  3.000
 B34  H20   C20  N23   107.56  3.000
 B34  C8    C11  C7    118.96  3.000
 B34  C7    C11  C20   120.48  3.000
 B34  C8    C11  C20   120.56  3.000
 B34  H7    C7   C3    119.63  3.000
 B34  C3    C7   C11   120.73  3.000
 B34  H7    C7   C11   119.64  3.000
 B34  H3    C3   C1    120.28  3.000
 B34  H3    C3   C7    119.77  3.000
 B34  C1    C3   C7    119.95  3.000
 B34  H8    C8   C4    119.36  3.000
 B34  C4    C8   C11   120.45  3.000
 B34  H8    C8   C11   120.19  3.000
 B34  H4    C4   C1    120.01  3.000
 B34  C1    C4   C8    120.22  3.000
 B34  H4    C4   C8    119.77  3.000
 B34  H1    C1   C4    120.09  3.000
 B34  H1    C1   C3    120.23  3.000
 B34  C4    C1   C3    119.68  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
 B34  CONST_01  C2   C5   C9   C12     0.00   0.0  0
 B34  CONST_02  C2   C6   C10  C12     0.00   0.0  0
 B34  CONST_03  C6   C10  C12  C9      0.00   0.0  0
 B34  CONST_04  C6   C2   C5   C9      0.00   0.0  0
 B34  CONST_05  C10  C12  C9   C5      0.00   0.0  0
 B34  CONST_06  C10  C6   C2   C5      0.00   0.0  0
 B34  CONST_07  C1   C4   C8   C11     0.00   0.0  0
 B34  CONST_08  C1   C3   C7   C11     0.00   0.0  0
 B34  CONST_09  C4   C8   C11  C7      0.00   0.0  0
 B34  CONST_10  C4   C1   C3   C7      0.00   0.0  0
 B34  CONST_11  C8   C11  C7   C3      0.00   0.0  0
 B34  CONST_12  C8   C4   C1   C3      0.00   0.0  0
 B34  CONST_13  C17  N23  C16  C14     0.00   0.0  0
 B34  CONST_14  C4   C8   C11  C20   180.00   0.0  0
 B34  CONST_15  C3   C7   C11  C20   180.00   0.0  0
 B34  CONST_16  C20  N23  C16  C14   180.00   0.0  0
 B34  CONST_17  C17  N23  C16  O24   180.00   0.0  0
 B34  CONST_18  H9   C9   C12  S28     0.00   0.0  0
 B34  CONST_19  H5   C5   C9   C12   180.00   0.0  0
 B34  CONST_20  H6   C6   C10  C12   180.00   0.0  0
 B34  CONST_21  H2   C2   C5   C9    180.00   0.0  0
 B34  CONST_22  H4   C4   C8   C11   180.00   0.0  0
 B34  CONST_23  H3   C3   C7   C11   180.00   0.0  0
 B34  CONST_24  H8   C8   C11  C7    180.00   0.0  0
 B34  CONST_25  H1   C1   C3   C7    180.00   0.0  0
 B34  CONST_26  H7   C7   C11  C8    180.00   0.0  0
 B34  CONST_27  C20  N23  C16  O24     0.00   0.0  0
 B34  Var_01    C16  C14  C13  N22   178.58  30.0  1
 B34  Var_02    N23  C16  C14  C13  -179.35  30.0  1
 B34  Var_03    C17  C15  C14  C13   179.76  30.0  1
 B34  Var_04    C11  C20  N23  C16  -119.11  30.0  2
 B34  Var_05    C8   C11  C20  N23    56.52  30.0  2
 B34  Var_06    H18  C18  C21  C17   -72.54  30.0  3
 B34  Var_07    H19  C19  C21  C17    68.97  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
 B34  chir_01  C17  N23  C15  C21  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
 B34  plan-1  C20  0.020
 B34  plan-1  C11  0.020
 B34  plan-1  C7   0.020
 B34  plan-1  C3   0.020
 B34  plan-1  C8   0.020
 B34  plan-1  C4   0.020
 B34  plan-1  C1   0.020
 B34  plan-1  H7   0.020
 B34  plan-1  H3   0.020
 B34  plan-1  H8   0.020
 B34  plan-1  H4   0.020
 B34  plan-1  H1   0.020
 B34  plan-2  O26  0.020
 B34  plan-2  S28  0.020
 B34  plan-2  O25  0.020
 B34  plan-2  C12  0.020
 B34  plan-2  C9   0.020
 B34  plan-2  C5   0.020
 B34  plan-2  N22  0.020
 B34  plan-2  C13  0.020
 B34  plan-2  C10  0.020
 B34  plan-2  C6   0.020
 B34  plan-2  C2   0.020
 B34  plan-2  C14  0.020
 B34  plan-2  H9   0.020
 B34  plan-2  H5   0.020
 B34  plan-2  H6   0.020
 B34  plan-2  H2   0.020
 B34  plan-3  C14  0.020
 B34  plan-3  C16  0.020
 B34  plan-3  O24  0.020
 B34  plan-3  N23  0.020
 B34  plan-3  C17  0.020
 B34  plan-3  C20  0.020

