# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 03:34:27 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=CCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
#
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
 2EW  2EW  (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide  ligand  52  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2EW
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
 2EW  S1   S  S     0   1.370  -2.6807  -1.5710  -1.5843
 2EW  N2   N  N     0  -0.570  -1.5577  -0.4142  -1.9289
 2EW  C3   C  CH1   0  -0.437   0.3529   0.1728  -0.7041
 2EW  C4   C  CH1   0  -0.416  -0.3784   1.4565  -1.0761
 2EW  C5   C  C     0   0.615   1.8596   0.3422  -0.6387
 2EW  C6   C  CH2   0  -0.291  -0.1404  -0.7747  -1.7965
 2EW  C7   C  CH2   0  -0.254  -1.7854   0.9515  -1.4192
 2EW  N8   N  NR6   0  -0.474   2.5766  -0.6827  -0.1342
 2EW  C9   C  C     0   0.586  -0.3919   2.4613   0.0578
 2EW  N10  N  N     0  -0.544   1.8350   6.2399   1.2238
 2EW  O11  O  OS    0  -0.647  -3.9772  -0.9238  -1.6877
 2EW  O12  O  OS    0  -0.646  -2.3705  -2.7243  -2.4105
 2EW  C13  C  CR6   0  -0.192  -2.4041  -2.0234   0.1077
 2EW  C14  C  C1    0  -0.016   1.2986   5.1085   1.0701
 2EW  O15  O  O     0  -0.483   2.3782   1.3758  -1.0373
 2EW  O16  O  O     0  -0.480  -0.6102   2.1169   1.2093
 2EW  N17  N  NH1   0  -0.632  -0.1792   3.7355  -0.3061
 2EW  O18  O  O     0  -0.480   4.0284  -2.2561   1.7014
 2EW  C19  C  C     0  -0.333   2.0433  -1.9460   0.3452
 2EW  C20  C  C     0  -0.326   4.0300  -0.6319  -0.0967
 2EW  C21  C  CH2   0  -0.386  -0.1157   4.8270   0.6337
 2EW  C22  C  C     0  -0.187   4.5244  -1.0014   1.2902
 2EW  C23  C  C     0  -0.172   2.6213  -2.2648   1.7146
 2EW  C24  C  CR16  0  -0.262  -1.5675  -3.0951   0.4004
 2EW  C25  C  CR16  0  -0.238  -2.9636  -1.2496   1.1192
 2EW  C26  C  CR16  0  -0.238  -2.6566  -1.5421   2.4392
 2EW  C27  C  CR16  0  -0.245  -1.2727  -3.3785   1.7261
 2EW  C28  C  CR16  0  -0.232  -1.8082  -2.5988   2.7426
 2EW  H1   H  HCH1  0   0.289  -0.0320  -0.1633   0.2656
 2EW  H2   H  HCH1  0   0.294   0.0786   1.8902  -1.9684
 2EW  H3   H  HCH2  0   0.275  -0.0043  -1.8291  -1.5591
 2EW  H4   H  HCH2  0   0.284   0.3750  -0.5895  -2.7410
 2EW  H5   H  HCH2  0   0.283  -2.2676   1.5689  -2.1743
 2EW  H6   H  HCH2  0   0.262  -2.4143   0.9559  -0.5267
 2EW  H7   H  H     0   0.337   1.1831   6.9884   0.9927
 2EW  H8   H  H     0   0.242   1.9025   4.2242   1.2833
 2EW  H9   H  HNH1  0   0.411   0.0620   3.9320  -1.2638
 2EW  H10  H  H     0   0.254   0.9604  -1.9137   0.4334
 2EW  H11  H  H     0   0.261   2.2890  -2.7419  -0.3657
 2EW  H12  H  H     0   0.251   4.4335  -1.3293  -0.8384
 2EW  H13  H  H     0   0.272   4.3726   0.3661  -0.3563
 2EW  H14  H  HCH2  0   0.279  -0.7099   4.5681   1.5119
 2EW  H15  H  HCH2  0   0.281  -0.5636   5.7164   0.1880
 2EW  H16  H  H     0   0.212   4.2326  -0.2180   2.0035
 2EW  H17  H  H     0   0.247   5.6131  -1.0649   1.2871
 2EW  H18  H  H     0   0.247   2.3007  -3.2606   2.0235
 2EW  H19  H  H     0   0.211   2.2339  -1.5397   2.4446
 2EW  H20  H  HCR6  0   0.298  -1.1576  -3.7145  -0.3864
 2EW  H21  H  HCR6  0   0.289  -3.6399  -0.4361   0.8944
 2EW  H22  H  HCR6  0   0.277  -3.0860  -0.9434   3.2308
 2EW  H23  H  HCR6  0   0.277  -0.6260  -4.2132   1.9612
 2EW  H24  H  HCR6  0   0.276  -1.5721  -2.8224   3.7743

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
 2EW  N10  C14  double    1.262  0.020  1.262
 2EW  C14  C21  single    1.507  0.020  1.507
 2EW  C21  N17  single    1.442  0.020  1.442
 2EW  N17  C9   single    1.342  0.020  1.342
 2EW  C9   O16  double    1.222  0.020  1.222
 2EW  C9   C4   single    1.515  0.020  1.515
 2EW  O15  C5   double    1.223  0.020  1.223
 2EW  C4   C7   single    1.534  0.020  1.534
 2EW  C4   C3   single    1.523  0.020  1.523
 2EW  C19  C23  single    1.520  0.020  1.520
 2EW  C19  N8   single    1.453  0.020  1.453
 2EW  C23  O18  single    1.407  0.020  1.407
 2EW  C5   C3   single    1.518  0.020  1.518
 2EW  C5   N8   single    1.349  0.020  1.349
 2EW  O12  S1   double    1.452  0.020  1.452
 2EW  C7   N2   single    1.475  0.020  1.475
 2EW  C3   C6   single    1.528  0.020  1.528
 2EW  N8   C20  single    1.455  0.020  1.455
 2EW  S1   O11  double    1.453  0.020  1.453
 2EW  S1   N2   single    1.649  0.020  1.649
 2EW  S1   C13  single    1.773  0.020  1.773
 2EW  O18  C22  single    1.411  0.020  1.411
 2EW  N2   C6   single    1.468  0.020  1.468
 2EW  C22  C20  single    1.518  0.020  1.518
 2EW  C13  C25  aromatic  1.391  0.020  1.391
 2EW  C13  C24  aromatic  1.391  0.020  1.391
 2EW  C25  C26  aromatic  1.386  0.020  1.386
 2EW  C24  C27  aromatic  1.387  0.020  1.387
 2EW  C26  C28  aromatic  1.389  0.020  1.389
 2EW  C27  C28  aromatic  1.389  0.020  1.389
 2EW  C3   H1   single    0.970  0.020  1.090
 2EW  C4   H2   single    0.970  0.020  1.090
 2EW  C6   H3   single    0.970  0.020  1.090
 2EW  C6   H4   single    0.970  0.020  1.090
 2EW  C7   H5   single    0.970  0.020  1.090
 2EW  C7   H6   single    0.970  0.020  1.090
 2EW  N10  H7   single    0.890  0.020  1.040
 2EW  C14  H8   single    0.930  0.020  1.080
 2EW  N17  H9   single    0.860  0.020  1.020
 2EW  C19  H10  single    0.970  0.020  1.090
 2EW  C19  H11  single    0.970  0.020  1.090
 2EW  C20  H12  single    0.970  0.020  1.090
 2EW  C20  H13  single    0.970  0.020  1.090
 2EW  C21  H14  single    0.970  0.020  1.090
 2EW  C21  H15  single    0.970  0.020  1.090
 2EW  C22  H16  single    0.970  0.020  1.090
 2EW  C22  H17  single    0.970  0.020  1.090
 2EW  C23  H18  single    0.970  0.020  1.090
 2EW  C23  H19  single    0.970  0.020  1.090
 2EW  C24  H20  single    0.930  0.020  1.080
 2EW  C25  H21  single    0.930  0.020  1.080
 2EW  C26  H22  single    0.930  0.020  1.080
 2EW  C27  H23  single    0.930  0.020  1.080
 2EW  C28  H24  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
 2EW  C13  S1   O12  107.88  3.000
 2EW  C13  S1   O11  108.71  3.000
 2EW  O12  S1   O11  120.26  3.000
 2EW  C13  S1   N2   105.80  3.000
 2EW  O11  S1   N2   106.28  3.000
 2EW  O12  S1   N2   107.03  3.000
 2EW  C7   N2   C6   110.18  3.000
 2EW  C6   N2   S1   117.79  3.000
 2EW  C7   N2   S1   118.18  3.000
 2EW  H1   C3   C6   109.21  3.000
 2EW  H1   C3   C5   110.17  3.000
 2EW  C6   C3   C5   114.87  3.000
 2EW  H1   C3   C4   107.80  3.000
 2EW  C6   C3   C4   101.13  3.000
 2EW  C5   C3   C4   113.14  3.000
 2EW  H2   C4   C9   110.59  3.000
 2EW  H2   C4   C7   109.37  3.000
 2EW  C9   C4   C7   112.18  3.000
 2EW  H2   C4   C3   109.46  3.000
 2EW  C7   C4   C3   102.57  3.000
 2EW  C9   C4   C3   112.36  3.000
 2EW  O15  C5   N8   122.59  3.000
 2EW  N8   C5   C3   117.33  3.000
 2EW  O15  C5   C3   120.08  3.000
 2EW  H4   C6   H3   107.09  3.000
 2EW  H4   C6   C3   111.15  3.000
 2EW  H3   C6   C3   113.83  3.000
 2EW  H4   C6   N2   109.63  3.000
 2EW  H3   C6   N2   112.20  3.000
 2EW  C3   C6   N2   102.93  3.000
 2EW  H6   C7   H5   108.04  3.000
 2EW  H6   C7   C4   110.13  3.000
 2EW  H5   C7   C4   112.03  3.000
 2EW  H6   C7   N2   112.02  3.000
 2EW  H5   C7   N2   110.73  3.000
 2EW  C4   C7   N2   103.92  3.000
 2EW  C20  N8   C19  112.87  3.000
 2EW  C20  N8   C5   120.95  3.000
 2EW  C19  N8   C5   126.10  3.000
 2EW  N17  C9   O16  123.47  3.000
 2EW  O16  C9   C4   121.34  3.000
 2EW  N17  C9   C4   115.17  3.000
 2EW  H7   N10  C14  111.04  3.000
 2EW  C25  C13  C24  121.17  3.000
 2EW  C24  C13  S1   119.42  3.000
 2EW  C25  C13  S1   119.29  3.000
 2EW  H8   C14  C21  115.12  3.000
 2EW  H8   C14  N10  117.86  3.000
 2EW  C21  C14  N10  127.02  3.000
 2EW  H9   N17  C21  117.49  3.000
 2EW  H9   N17  C9   118.75  3.000
 2EW  C21  N17  C9   123.30  3.000
 2EW  C23  O18  C22  111.09  3.000
 2EW  H11  C19  H10  107.33  3.000
 2EW  H11  C19  C23  110.30  3.000
 2EW  H10  C19  C23  108.17  3.000
 2EW  H11  C19  N8   109.60  3.000
 2EW  H10  C19  N8   111.51  3.000
 2EW  C23  C19  N8   109.88  3.000
 2EW  H13  C20  H12  107.87  3.000
 2EW  H13  C20  C22  109.83  3.000
 2EW  H12  C20  C22  110.10  3.000
 2EW  H13  C20  N8   109.93  3.000
 2EW  H12  C20  N8   109.17  3.000
 2EW  C22  C20  N8   109.91  3.000
 2EW  H15  C21  H14  107.37  3.000
 2EW  H15  C21  N17  109.44  3.000
 2EW  H14  C21  N17  108.72  3.000
 2EW  H15  C21  C14  110.58  3.000
 2EW  H14  C21  C14  108.80  3.000
 2EW  N17  C21  C14  111.81  3.000
 2EW  H17  C22  H16  107.96  3.000
 2EW  H17  C22  C20  109.68  3.000
 2EW  H16  C22  C20  109.45  3.000
 2EW  H17  C22  O18  107.47  3.000
 2EW  H16  C22  O18  110.58  3.000
 2EW  C20  C22  O18  111.61  3.000
 2EW  H19  C23  H18  108.09  3.000
 2EW  H19  C23  C19  109.01  3.000
 2EW  H18  C23  C19  109.56  3.000
 2EW  H19  C23  O18  110.77  3.000
 2EW  H18  C23  O18  107.59  3.000
 2EW  C19  C23  O18  111.74  3.000
 2EW  H20  C24  C27  119.83  3.000
 2EW  H20  C24  C13  121.06  3.000
 2EW  C27  C24  C13  119.10  3.000
 2EW  H21  C25  C26  119.67  3.000
 2EW  H21  C25  C13  121.25  3.000
 2EW  C26  C25  C13  119.07  3.000
 2EW  H22  C26  C28  120.26  3.000
 2EW  H22  C26  C25  119.49  3.000
 2EW  C28  C26  C25  120.25  3.000
 2EW  H23  C27  C28  120.32  3.000
 2EW  H23  C27  C24  119.49  3.000
 2EW  C28  C27  C24  120.19  3.000
 2EW  H24  C28  C27  119.86  3.000
 2EW  H24  C28  C26  119.94  3.000
 2EW  C27  C28  C26  120.20  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
 2EW  CONST_01  C28  C26  C25  C13    0.00   0.0  0
 2EW  CONST_02  C28  C27  C24  C13    0.00   0.0  0
 2EW  CONST_03  C26  C25  C13  C24    0.00   0.0  0
 2EW  CONST_04  C26  C28  C27  C24    0.00   0.0  0
 2EW  CONST_05  C27  C24  C13  C25    0.00   0.0  0
 2EW  CONST_06  C27  C28  C26  C25    0.00   0.0  0
 2EW  CONST_07  C26  C25  C13  S1   180.00   0.0  0
 2EW  CONST_08  C27  C24  C13  S1   180.00   0.0  0
 2EW  CONST_09  C19  N8   C5   C3     0.00   0.0  0
 2EW  CONST_10  C20  N8   C5   C3   180.00   0.0  0
 2EW  CONST_11  H22  C26  C25  C13  180.00   0.0  0
 2EW  CONST_12  H23  C27  C24  C13  180.00   0.0  0
 2EW  CONST_13  H21  C25  C13  C24  180.00   0.0  0
 2EW  CONST_14  H24  C28  C27  C24  180.00   0.0  0
 2EW  CONST_15  H20  C24  C13  C25  180.00   0.0  0
 2EW  CONST_16  C19  N8   C5   O15  180.00   0.0  0
 2EW  CONST_17  C20  N8   C5   O15    0.00   0.0  0
 2EW  CONST_18  C21  N17  C9   C4   180.00   0.0  0
 2EW  CONST_19  H9   N17  C9   C4     0.00   0.0  0
 2EW  CONST_20  C21  N17  C9   O16    0.00   0.0  0
 2EW  Var_01    C7   N2   C6   C3    21.95  30.0  1
 2EW  Var_02    C6   N2   C7   C4     4.86  30.0  1
 2EW  Var_03    O18  C23  C19  N8   -54.95  30.0  1
 2EW  Var_04    O18  C22  C20  N8    55.09  30.0  1
 2EW  Var_05    C22  C20  N8   C19  -52.62  30.0  1
 2EW  Var_06    C23  C19  N8   C20   52.46  30.0  1
 2EW  Var_07    C25  C13  S1   N2    83.32  30.0  2
 2EW  Var_08    C13  S1   N2   C6    59.96  30.0  2
 2EW  Var_09    C14  C21  N17  C9    93.22  30.0  2
 2EW  Var_10    N17  C21  C14  N10  138.30  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
 2EW  chir_01  C3  C4  C5  C6  positiv
 2EW  chir_02  C4  C3  C7  C9  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
 2EW  plan-1  S1   0.020
 2EW  plan-1  C13  0.020
 2EW  plan-1  C24  0.020
 2EW  plan-1  C25  0.020
 2EW  plan-1  C26  0.020
 2EW  plan-1  C27  0.020
 2EW  plan-1  C28  0.020
 2EW  plan-1  H20  0.020
 2EW  plan-1  H21  0.020
 2EW  plan-1  H22  0.020
 2EW  plan-1  H23  0.020
 2EW  plan-1  H24  0.020
 2EW  plan-2  C4   0.020
 2EW  plan-2  C9   0.020
 2EW  plan-2  O16  0.020
 2EW  plan-2  N17  0.020
 2EW  plan-2  C21  0.020
 2EW  plan-2  H9   0.020
 2EW  plan-3  C3   0.020
 2EW  plan-3  C5   0.020
 2EW  plan-3  N8   0.020
 2EW  plan-3  O15  0.020
 2EW  plan-3  C19  0.020
 2EW  plan-3  C20  0.020
 2EW  plan-4  N10  0.020
 2EW  plan-4  C14  0.020
 2EW  plan-4  C21  0.020
 2EW  plan-4  H7   0.020
 2EW  plan-4  H8   0.020

