# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:00:14 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3sccn3
#
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
 4DC  4DC  (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide  ligand  47  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4DC
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
 4DC  C1    C  CR6   0   0.180   0.6198   0.1616   0.0081
 4DC  C2    C  CR16  0  -0.278   1.3042  -0.1513  -1.1653
 4DC  C3    C  CR16  0  -0.219   2.6000  -0.6367  -1.1206
 4DC  C4    C  CR6   0  -0.218   3.2169  -0.8120   0.1107
 4DC  C5    C  CR16  0  -0.214   2.5579  -0.5075   1.2921
 4DC  C6    C  CR16  0  -0.295   1.2621  -0.0196   1.2295
 4DC  C8    C  C     0   0.586  -1.7502  -0.4660  -0.3707
 4DC  O9    O  O     0  -0.418  -1.5957  -1.1655  -1.3444
 4DC  C10   C  CH1   0  -0.526  -0.7988   0.6712  -0.0145
 4DC  C11   C  CH2   0  -0.425  -1.0220   1.8270  -1.0040
 4DC  C12   C  CH1   0  -0.224  -0.1431   3.0383  -0.7241
 4DC  C13   C  CH2   0  -0.436  -0.4405   4.2175  -1.6837
 4DC  C14   C  CH2   0  -0.445  -0.5285   5.4799  -0.8055
 4DC  C15   C  CH2   0  -0.442   0.1201   5.0806   0.5198
 4DC  C16   C  CH2   0  -0.442  -0.3027   3.6252   0.6841
 4DC  C17   C  CR5   0   0.293  -3.8451  -1.4845   0.4159
 4DC  S18   S  S2    0   0.208  -5.0076  -1.5240   1.7084
 4DC  C19   C  CR15  0  -0.508  -5.8393  -2.7752   0.8707
 4DC  C20   C  CR15  0  -0.007  -5.1907  -3.0564  -0.2830
 4DC  N21   N  N     0  -0.392  -4.0635  -2.3239  -0.5377
 4DC  S22   S  S     0   1.215   4.8750  -1.4364   0.1710
 4DC  C23   C  CH3   0  -0.790   5.8885   0.0237   0.1555
 4DC  O24   O  OS    0  -0.670   5.0661  -2.1142   1.4518
 4DC  O25   O  OS    0  -0.670   5.1278  -2.1833  -1.0598
 4DC  H2    H  HCR6  0   0.267   0.8348  -0.0143  -2.1292
 4DC  H3    H  HCR6  0   0.283   3.1147  -0.8756  -2.0413
 4DC  H5    H  HCR6  0   0.284   3.0349  -0.6487   2.2527
 4DC  H6    H  HCR6  0   0.270   0.7440   0.2178   2.1503
 4DC  HN7   H  HNH1  0   0.432  -2.8134   0.0384   1.2887
 4DC  H10   H  HCH1  0   0.291  -1.0371   1.0367   0.9883
 4DC  H11   H  HCH2  0   0.249  -0.8585   1.4750  -2.0261
 4DC  H11A  H  HCH2  0   0.249  -2.0722   2.1320  -0.9461
 4DC  H12   H  HCH1  0   0.236   0.9042   2.7462  -0.8514
 4DC  H13   H  HCH2  0   0.229   0.3477   4.3077  -2.4325
 4DC  H13A  H  HCH2  0   0.226  -1.3714   4.0567  -2.2326
 4DC  H14   H  HCH2  0   0.229  -0.0552   6.3483  -1.2656
 4DC  H14A  H  HCH2  0   0.220  -1.5749   5.7422  -0.6323
 4DC  H15   H  HCH2  0   0.216   1.2095   5.1443   0.4429
 4DC  H15A  H  HCH2  0   0.229  -0.1848   5.7148   1.3539
 4DC  H16   H  HCH2  0   0.216  -1.3531   3.5785   0.9945
 4DC  H16A  H  HCH2  0   0.232   0.2810   3.0919   1.4378
 4DC  H19   H  HCR5  0   0.311  -6.7371  -3.2188   1.2690
 4DC  H20   H  HCR5  0   0.276  -5.5075  -3.8042  -0.9956
 4DC  H23   H  HCH3  0   0.296   5.6670   0.6306   1.0303
 4DC  H23A  H  HCH3  0   0.310   6.9273  -0.3044   0.1831
 4DC  H23B  H  HCH3  0   0.296   5.7011   0.5880  -0.7551
 4DC  N7    N  NH1   0  -0.708  -2.8020  -0.5877   0.4982

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
 4DC  C2   C1    aromatic  1.394  0.020  1.394
 4DC  C1   C10   single    1.508  0.020  1.508
 4DC  C1   C6    aromatic  1.392  0.020  1.392
 4DC  C3   C2    aromatic  1.384  0.020  1.384
 4DC  C2   H2    single    0.930  0.020  1.080
 4DC  C3   C4    aromatic  1.388  0.020  1.388
 4DC  C3   H3    single    0.930  0.020  1.080
 4DC  S22  C4    single    1.773  0.020  1.773
 4DC  C4   C5    aromatic  1.387  0.020  1.387
 4DC  C5   C6    aromatic  1.386  0.020  1.386
 4DC  C5   H5    single    0.930  0.020  1.080
 4DC  C6   H6    single    0.930  0.020  1.080
 4DC  N7   C8    single    1.370  0.020  1.370
 4DC  N7   C17   single    1.378  0.020  1.378
 4DC  N7   HN7   single    0.860  0.020  1.020
 4DC  C10  C8    single    1.525  0.020  1.525
 4DC  C8   O9    double    1.209  0.020  1.209
 4DC  C10  C11   single    1.538  0.020  1.538
 4DC  C10  H10   single    0.970  0.020  1.090
 4DC  C12  C11   single    1.523  0.020  1.523
 4DC  C11  H11   single    0.970  0.020  1.090
 4DC  C11  H11A  single    0.970  0.020  1.090
 4DC  C16  C12   single    1.534  0.020  1.534
 4DC  C12  C13   single    1.549  0.020  1.549
 4DC  C12  H12   single    0.970  0.020  1.090
 4DC  C14  C13   single    1.540  0.020  1.540
 4DC  C13  H13   single    0.970  0.020  1.090
 4DC  C13  H13A  single    0.970  0.020  1.090
 4DC  C15  C14   single    1.529  0.020  1.529
 4DC  C14  H14   single    0.970  0.020  1.090
 4DC  C14  H14A  single    0.970  0.020  1.090
 4DC  C16  C15   single    1.524  0.020  1.524
 4DC  C15  H15   single    0.970  0.020  1.090
 4DC  C15  H15A  single    0.970  0.020  1.090
 4DC  C16  H16   single    0.970  0.020  1.090
 4DC  C16  H16A  single    0.970  0.020  1.090
 4DC  N21  C17   aromatic  1.289  0.020  1.289
 4DC  C17  S18   aromatic  1.739  0.020  1.739
 4DC  S18  C19   aromatic  1.720  0.020  1.720
 4DC  C20  C19   aromatic  1.353  0.020  1.353
 4DC  C19  H19   single    0.930  0.020  1.080
 4DC  N21  C20   aromatic  1.368  0.020  1.368
 4DC  C20  H20   single    0.930  0.020  1.080
 4DC  C23  S22   single    1.777  0.020  1.777
 4DC  O24  S22   double    1.462  0.020  1.462
 4DC  S22  O25   double    1.462  0.020  1.462
 4DC  C23  H23   single    0.970  0.020  1.090
 4DC  C23  H23A  single    0.970  0.020  1.090
 4DC  C23  H23B  single    0.970  0.020  1.090

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
 4DC  C10   C1   C6    119.44  3.000
 4DC  C6    C1   C2    118.87  3.000
 4DC  C10   C1   C2    121.69  3.000
 4DC  H2    C2   C3    118.67  3.000
 4DC  H2    C2   C1    120.59  3.000
 4DC  C3    C2   C1    120.74  3.000
 4DC  H3    C3   C4    121.04  3.000
 4DC  H3    C3   C2    119.70  3.000
 4DC  C4    C3   C2    119.26  3.000
 4DC  S22   C4   C5    119.53  3.000
 4DC  C5    C4   C3    121.12  3.000
 4DC  S22   C4   C3    119.36  3.000
 4DC  H5    C5   C6    119.89  3.000
 4DC  H5    C5   C4    121.23  3.000
 4DC  C6    C5   C4    118.89  3.000
 4DC  H6    C6   C5    119.08  3.000
 4DC  H6    C6   C1    119.79  3.000
 4DC  C5    C6   C1    121.13  3.000
 4DC  C10   C8   O9    122.69  3.000
 4DC  O9    C8   N7    123.89  3.000
 4DC  C10   C8   N7    113.40  3.000
 4DC  H10   C10  C11   107.89  3.000
 4DC  H10   C10  C8    109.12  3.000
 4DC  C11   C10  C8    108.64  3.000
 4DC  H10   C10  C1    107.71  3.000
 4DC  C11   C10  C1    113.60  3.000
 4DC  C8    C10  C1    109.79  3.000
 4DC  H11A  C11  H11   106.41  3.000
 4DC  H11A  C11  C12   108.80  3.000
 4DC  H11   C11  C12   109.98  3.000
 4DC  H11A  C11  C10   108.33  3.000
 4DC  H11   C11  C10   109.74  3.000
 4DC  C12   C11  C10   113.32  3.000
 4DC  H12   C12  C16   107.96  3.000
 4DC  H12   C12  C13   108.34  3.000
 4DC  C16   C12  C13   104.92  3.000
 4DC  H12   C12  C11   108.57  3.000
 4DC  C13   C12  C11   112.39  3.000
 4DC  C16   C12  C11   114.40  3.000
 4DC  H13A  C13  H13   106.43  3.000
 4DC  H13A  C13  C14   111.00  3.000
 4DC  H13   C13  C14   111.40  3.000
 4DC  H13A  C13  C12   111.27  3.000
 4DC  H13   C13  C12   110.45  3.000
 4DC  C14   C13  C12   106.36  3.000
 4DC  H14A  C14  H14   106.94  3.000
 4DC  H14A  C14  C15   109.37  3.000
 4DC  H14   C14  C15   112.93  3.000
 4DC  H14A  C14  C13   109.99  3.000
 4DC  H14   C14  C13   112.78  3.000
 4DC  C15   C14  C13   104.83  3.000
 4DC  H15A  C15  H15   107.34  3.000
 4DC  H15A  C15  C16   113.26  3.000
 4DC  H15   C15  C16   109.84  3.000
 4DC  H15A  C15  C14   113.10  3.000
 4DC  H15   C15  C14   110.27  3.000
 4DC  C16   C15  C14   103.02  3.000
 4DC  H16A  C16  H16   107.21  3.000
 4DC  H16A  C16  C15   113.10  3.000
 4DC  H16   C16  C15   109.69  3.000
 4DC  H16A  C16  C12   113.02  3.000
 4DC  H16   C16  C12   110.08  3.000
 4DC  C15   C16  C12   103.74  3.000
 4DC  N21   C17  S18   114.95  3.000
 4DC  S18   C17  N7    118.45  3.000
 4DC  N21   C17  N7    126.60  3.000
 4DC  C19   S18  C17    88.73  3.000
 4DC  H19   C19  C20   128.97  3.000
 4DC  H19   C19  S18   121.48  3.000
 4DC  C20   C19  S18   109.55  3.000
 4DC  H20   C20  N21   119.29  3.000
 4DC  H20   C20  C19   124.45  3.000
 4DC  N21   C20  C19   116.26  3.000
 4DC  C20   N21  C17   110.52  3.000
 4DC  O25   S22  O24   118.57  3.000
 4DC  O25   S22  C23   108.29  3.000
 4DC  O24   S22  C23   108.30  3.000
 4DC  O25   S22  C4    108.24  3.000
 4DC  O24   S22  C4    108.39  3.000
 4DC  C23   S22  C4    104.10  3.000
 4DC  H23B  C23  H23A  109.98  3.000
 4DC  H23B  C23  H23   110.42  3.000
 4DC  H23A  C23  H23   109.98  3.000
 4DC  H23B  C23  S22   109.59  3.000
 4DC  H23A  C23  S22   107.21  3.000
 4DC  H23   C23  S22   109.59  3.000
 4DC  HN7   N7   C17   116.25  3.000
 4DC  HN7   N7   C8    116.79  3.000
 4DC  C17   N7   C8    126.96  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
 4DC  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 4DC  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 4DC  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 4DC  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 4DC  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 4DC  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 4DC  CONST_07  C19  C20  N21  C17    0.00   0.0  0
 4DC  CONST_08  C20  C19  S18  C17    0.00   0.0  0
 4DC  CONST_09  C20  N21  C17  S18    0.00   0.0  0
 4DC  CONST_10  N21  C20  C19  S18    0.00   0.0  0
 4DC  CONST_11  N21  C17  S18  C19    0.00   0.0  0
 4DC  CONST_12  S22  C4   C3   C2   180.00   0.0  0
 4DC  CONST_13  C10  C1   C2   C3   180.00   0.0  0
 4DC  CONST_14  C10  C1   C6   C5   180.00   0.0  0
 4DC  CONST_15  S22  C4   C5   C6   180.00   0.0  0
 4DC  CONST_16  C20  N21  C17  N7   180.00   0.0  0
 4DC  CONST_17  C19  S18  C17  N7   180.00   0.0  0
 4DC  CONST_18  H3   C3   C2   C1   180.00   0.0  0
 4DC  CONST_19  H5   C5   C6   C1   180.00   0.0  0
 4DC  CONST_20  H6   C6   C1   C2   180.00   0.0  0
 4DC  CONST_21  H2   C2   C3   C4   180.00   0.0  0
 4DC  CONST_22  H20  C20  N21  C17  180.00   0.0  0
 4DC  CONST_23  H19  C19  S18  C17  180.00   0.0  0
 4DC  CONST_24  N21  C17  N7   C8     0.00   0.0  0
 4DC  CONST_25  S18  C17  N7   C8   180.00   0.0  0
 4DC  CONST_26  HN7  N7   C17  S18    0.00   0.0  0
 4DC  CONST_27  C17  N7   C8   O9     0.00   0.0  0
 4DC  CONST_28  C17  N7   C8   C10  180.00   0.0  0
 4DC  Var_01    C14  C15  C16  C12   41.82  30.0  1
 4DC  Var_02    C15  C14  C13  C12   16.48  30.0  1
 4DC  Var_03    C16  C15  C14  C13  -35.92  30.0  1
 4DC  Var_04    C23  S22  C4   C3    91.52  30.0  2
 4DC  Var_05    H23  C23  S22  C4    61.12  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
 4DC  chir_01  C10  C1   C8   C11  positiv
 4DC  chir_02  C12  C11  C16  C13  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
 4DC  plan-1  C17  0.020
 4DC  plan-1  S18  0.020
 4DC  plan-1  C19  0.020
 4DC  plan-1  C20  0.020
 4DC  plan-1  N21  0.020
 4DC  plan-1  H19  0.020
 4DC  plan-1  H20  0.020
 4DC  plan-1  N7   0.020
 4DC  plan-2  C1   0.020
 4DC  plan-2  C2   0.020
 4DC  plan-2  C3   0.020
 4DC  plan-2  C4   0.020
 4DC  plan-2  C5   0.020
 4DC  plan-2  C6   0.020
 4DC  plan-2  C10  0.020
 4DC  plan-2  S22  0.020
 4DC  plan-2  H2   0.020
 4DC  plan-2  H3   0.020
 4DC  plan-2  H5   0.020
 4DC  plan-2  H6   0.020
 4DC  plan-3  C8   0.020
 4DC  plan-3  O9   0.020
 4DC  plan-3  C10  0.020
 4DC  plan-3  C17  0.020
 4DC  plan-3  HN7  0.020
 4DC  plan-3  N7   0.020

