# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:17:27 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (4R)-1-(2-chlorobenzoyl)-N-(4-chlorobenzyl)-4-hydroxy-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1C[C@H](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3
#
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
 UCK  UCK  (4R)-1-(2-chlorobenzoyl)-N-(4-chlorobenzyl)-4-hydroxy-L-prolinamide  ligand  44  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UCK
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
 UCK  O01   O   OH1   0  -0.664   1.7596  -2.1765  -2.7403
 UCK  C02   C   CH1   0  -0.009   1.3362  -2.5870  -1.4623
 UCK  C03   C   CH2   0  -0.507   0.0210  -1.8855  -1.1630
 UCK  C04   C   CH1   0  -0.198   0.4443  -0.4763  -0.7135
 UCK  C05   C   C     0   0.543  -0.4461   0.0085   0.4247
 UCK  N06   N   NH1   0  -0.598  -1.3938   0.8905   0.0584
 UCK  C07   C   CH2   0  -0.307  -2.4184   1.3777   0.9527
 UCK  C08   C   CR6   0  -0.050  -3.7067   0.6053   0.8217
 UCK  C09   C   CR16  0  -0.278  -3.7934  -0.7075   1.2812
 UCK  C10   C   CR16  0  -0.176  -4.9589  -1.4403   1.1331
 UCK  C11   C   CR6   0  -0.027  -6.0525  -0.8507   0.5161
 UCK  CL1   CL  CL    0  -0.125  -7.5160  -1.7574   0.3077
 UCK  C13   C   CR16  0  -0.243  -5.9991   0.4533   0.0595
 UCK  C14   C   CR16  0  -0.211  -4.8213   1.1718   0.2174
 UCK  O15   O   O     0  -0.477  -0.3312  -0.4399   1.5489
 UCK  N16   N   NT    0  -0.479   1.8047  -0.6632  -0.2586
 UCK  C17   C   C     0   0.501   2.4942   0.3894   0.2097
 UCK  C18   C   CR6   0  -0.011   3.9027   0.1222   0.6493
 UCK  C19   C   CR6   0  -0.008   4.9470   0.0081  -0.2583
 UCK  CL2   CL  CL    0  -0.140   4.6134   0.0802  -1.9563
 UCK  C21   C   CR16  0  -0.235   6.2545  -0.1676   0.1656
 UCK  C22   C   CR16  0  -0.256   6.5238  -0.2311   1.5236
 UCK  C23   C   CR16  0  -0.266   5.4938  -0.1160   2.4456
 UCK  C24   C   CR16  0  -0.249   4.1923   0.0665   2.0073
 UCK  O25   O   O     0  -0.394   2.0125   1.5020   0.2938
 UCK  C26   C   CH2   0  -0.346   2.2323  -2.0445  -0.3545
 UCK  H01   H   HOH1  0   0.464   2.6503  -2.5017  -2.8934
 UCK  H02   H   HCH1  0   0.243   1.2438  -3.6766  -1.3943
 UCK  H031  H   HCH2  0   0.298  -0.6538  -1.8662  -2.0174
 UCK  H032  H   HCH2  0   0.311  -0.4816  -2.4138  -0.3513
 UCK  H261  H   HCH2  0   0.270   2.0455  -2.5847   0.5787
 UCK  H262  H   HCH2  0   0.281   3.2939  -2.1374  -0.5839
 UCK  H04   H   HCH1  0   0.264   0.4263   0.2240  -1.5544
 UCK  H06   H   HNH1  0   0.397  -1.4133   1.2170  -0.8922
 UCK  H071  H   HCH2  0   0.226  -2.0421   1.3193   1.9732
 UCK  H072  H   HCH2  0   0.284  -2.5898   2.4325   0.7361
 UCK  H09   H   HCR6  0   0.253  -2.9420  -1.1661   1.7675
 UCK  H14   H   HCR6  0   0.278  -4.7778   2.1934  -0.1412
 UCK  H10   H   HCR6  0   0.285  -5.0154  -2.4550   1.5018
 UCK  H13   H   HCR6  0   0.273  -6.8582   0.9081  -0.4144
 UCK  H24   H   HCR6  0   0.282   3.3854   0.1643   2.7219
 UCK  H21   H   HCR6  0   0.275   7.0517  -0.2481  -0.5600
 UCK  H22   H   HCR6  0   0.275   7.5433  -0.3683   1.8578
 UCK  H23   H   HCR6  0   0.253   5.7031  -0.1624   3.5056

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
 UCK  O01  C02   single    1.408  0.020  1.408
 UCK  C02  C03   single    1.520  0.020  1.520
 UCK  C02  C26   single    1.525  0.020  1.525
 UCK  C03  C04   single    1.538  0.020  1.538
 UCK  C04  C05   single    1.524  0.020  1.524
 UCK  C04  N16   single    1.447  0.020  1.447
 UCK  C05  N06   single    1.345  0.020  1.345
 UCK  C05  O15   double    1.216  0.020  1.216
 UCK  N06  C07   single    1.445  0.020  1.445
 UCK  C07  C08   single    1.508  0.020  1.508
 UCK  C08  C09   aromatic  1.394  0.020  1.394
 UCK  C08  C14   aromatic  1.389  0.020  1.389
 UCK  C09  C10   aromatic  1.385  0.020  1.385
 UCK  C10  C11   aromatic  1.387  0.020  1.387
 UCK  C11  CL1   single    1.734  0.020  1.734
 UCK  C11  C13   aromatic  1.383  0.020  1.383
 UCK  C13  C14   aromatic  1.389  0.020  1.389
 UCK  N16  C17   single    1.343  0.020  1.343
 UCK  N16  C26   single    1.449  0.020  1.449
 UCK  C17  C18   single    1.500  0.020  1.500
 UCK  C17  O25   double    1.215  0.020  1.215
 UCK  C18  C19   aromatic  1.388  0.020  1.388
 UCK  C18  C24   aromatic  1.390  0.020  1.390
 UCK  C19  CL2   single    1.732  0.020  1.732
 UCK  C19  C21   aromatic  1.386  0.020  1.386
 UCK  C21  C22   aromatic  1.386  0.020  1.386
 UCK  C22  C23   aromatic  1.387  0.020  1.387
 UCK  C23  C24   aromatic  1.385  0.020  1.385
 UCK  O01  H01   single    0.850  0.020  0.980
 UCK  C02  H02   single    0.970  0.020  1.090
 UCK  C03  H031  single    0.970  0.020  1.090
 UCK  C03  H032  single    0.970  0.020  1.090
 UCK  C26  H261  single    0.970  0.020  1.090
 UCK  C26  H262  single    0.970  0.020  1.090
 UCK  C04  H04   single    0.970  0.020  1.090
 UCK  N06  H06   single    0.860  0.020  1.020
 UCK  C07  H071  single    0.970  0.020  1.090
 UCK  C07  H072  single    0.970  0.020  1.090
 UCK  C09  H09   single    0.930  0.020  1.080
 UCK  C14  H14   single    0.930  0.020  1.080
 UCK  C10  H10   single    0.930  0.020  1.080
 UCK  C13  H13   single    0.930  0.020  1.080
 UCK  C24  H24   single    0.930  0.020  1.080
 UCK  C21  H21   single    0.930  0.020  1.080
 UCK  C22  H22   single    0.930  0.020  1.080
 UCK  C23  H23   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
 UCK  H01   O01  C02   108.96  3.000
 UCK  H02   C02  C26   110.99  3.000
 UCK  H02   C02  C03   111.95  3.000
 UCK  C26   C02  C03   101.61  3.000
 UCK  H02   C02  O01   111.82  3.000
 UCK  C26   C02  O01   112.28  3.000
 UCK  C03   C02  O01   107.73  3.000
 UCK  H032  C03  H031  107.86  3.000
 UCK  H032  C03  C04   110.66  3.000
 UCK  H031  C03  C04   112.56  3.000
 UCK  H032  C03  C02   108.75  3.000
 UCK  H031  C03  C02   112.94  3.000
 UCK  C04   C03  C02   104.01  3.000
 UCK  H04   C04  N16   109.86  3.000
 UCK  H04   C04  C05   111.14  3.000
 UCK  N16   C04  C05   110.83  3.000
 UCK  H04   C04  C03   110.92  3.000
 UCK  N16   C04  C03   103.43  3.000
 UCK  C05   C04  C03   110.42  3.000
 UCK  O15   C05  N06   124.06  3.000
 UCK  O15   C05  C04   121.20  3.000
 UCK  N06   C05  C04   114.63  3.000
 UCK  H06   N06  C07   117.52  3.000
 UCK  H06   N06  C05   118.95  3.000
 UCK  C07   N06  C05   123.52  3.000
 UCK  H072  C07  H071  106.99  3.000
 UCK  H072  C07  C08   110.12  3.000
 UCK  H071  C07  C08   110.44  3.000
 UCK  H072  C07  N06   108.35  3.000
 UCK  H071  C07  N06   108.47  3.000
 UCK  C08   C07  N06   112.30  3.000
 UCK  C14   C08  C09   118.55  3.000
 UCK  C14   C08  C07   120.97  3.000
 UCK  C09   C08  C07   120.47  3.000
 UCK  H09   C09  C10   119.08  3.000
 UCK  H09   C09  C08   119.88  3.000
 UCK  C10   C09  C08   121.04  3.000
 UCK  H10   C10  C11   120.62  3.000
 UCK  H10   C10  C09   120.28  3.000
 UCK  C11   C10  C09   119.09  3.000
 UCK  C13   C11  CL1   119.08  3.000
 UCK  C13   C11  C10   121.15  3.000
 UCK  CL1   C11  C10   119.77  3.000
 UCK  H13   C13  C14   120.40  3.000
 UCK  H13   C13  C11   120.71  3.000
 UCK  C14   C13  C11   118.89  3.000
 UCK  H14   C14  C13   118.96  3.000
 UCK  H14   C14  C08   119.76  3.000
 UCK  C13   C14  C08   121.28  3.000
 UCK  C26   N16  C17   128.23  3.000
 UCK  C26   N16  C04   112.33  3.000
 UCK  C17   N16  C04   119.43  3.000
 UCK  O25   C17  C18   121.01  3.000
 UCK  O25   C17  N16   122.57  3.000
 UCK  C18   C17  N16   116.42  3.000
 UCK  C24   C18  C19   118.61  3.000
 UCK  C24   C18  C17   119.30  3.000
 UCK  C19   C18  C17   121.98  3.000
 UCK  C21   C19  CL2   119.14  3.000
 UCK  C21   C19  C18   121.35  3.000
 UCK  CL2   C19  C18   119.51  3.000
 UCK  H21   C21  C22   120.73  3.000
 UCK  H21   C21  C19   120.00  3.000
 UCK  C22   C21  C19   119.27  3.000
 UCK  H22   C22  C23   120.33  3.000
 UCK  H22   C22  C21   119.46  3.000
 UCK  C23   C22  C21   120.21  3.000
 UCK  H23   C23  C24   119.84  3.000
 UCK  H23   C23  C22   120.28  3.000
 UCK  C24   C23  C22   119.88  3.000
 UCK  H24   C24  C23   120.23  3.000
 UCK  H24   C24  C18   119.09  3.000
 UCK  C23   C24  C18   120.68  3.000
 UCK  H262  C26  H261  107.68  3.000
 UCK  H262  C26  N16   112.49  3.000
 UCK  H261  C26  N16   111.33  3.000
 UCK  H262  C26  C02   112.90  3.000
 UCK  H261  C26  C02   110.10  3.000
 UCK  N16   C26  C02   102.34  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
 UCK  CONST_01  C11  C10  C09  C08    0.00   0.0  0
 UCK  CONST_02  C11  C13  C14  C08    0.00   0.0  0
 UCK  CONST_03  C13  C14  C08  C09    0.00   0.0  0
 UCK  CONST_04  C13  C11  C10  C09    0.00   0.0  0
 UCK  CONST_05  C14  C08  C09  C10    0.00   0.0  0
 UCK  CONST_06  C14  C13  C11  C10    0.00   0.0  0
 UCK  CONST_07  C22  C21  C19  C18    0.00   0.0  0
 UCK  CONST_08  C22  C23  C24  C18    0.00   0.0  0
 UCK  CONST_09  C23  C24  C18  C19    0.00   0.0  0
 UCK  CONST_10  C23  C22  C21  C19    0.00   0.0  0
 UCK  CONST_11  C24  C18  C19  C21    0.00   0.0  0
 UCK  CONST_12  C24  C23  C22  C21    0.00   0.0  0
 UCK  CONST_13  C10  C09  C08  C07  180.00   0.0  0
 UCK  CONST_14  C13  C14  C08  C07  180.00   0.0  0
 UCK  CONST_15  CL1  C11  C10  C09  180.00   0.0  0
 UCK  CONST_16  C14  C13  C11  CL1  180.00   0.0  0
 UCK  CONST_17  C21  C19  C18  C17  180.00   0.0  0
 UCK  CONST_18  C23  C24  C18  C17  180.00   0.0  0
 UCK  CONST_19  C24  C18  C19  CL2  180.00   0.0  0
 UCK  CONST_20  C22  C21  C19  CL2  180.00   0.0  0
 UCK  CONST_21  C18  C17  N16  C04  180.00   0.0  0
 UCK  CONST_22  C26  N16  C17  C18    0.00   0.0  0
 UCK  CONST_23  H10  C10  C09  C08  180.00   0.0  0
 UCK  CONST_24  H13  C13  C14  C08  180.00   0.0  0
 UCK  CONST_25  H14  C14  C08  C09  180.00   0.0  0
 UCK  CONST_26  H09  C09  C10  C11  180.00   0.0  0
 UCK  CONST_27  H21  C21  C19  C18  180.00   0.0  0
 UCK  CONST_28  H23  C23  C24  C18  180.00   0.0  0
 UCK  CONST_29  H24  C24  C18  C19  180.00   0.0  0
 UCK  CONST_30  H22  C22  C21  C19  180.00   0.0  0
 UCK  CONST_31  O25  C17  N16  C04    0.00   0.0  0
 UCK  CONST_32  C26  N16  C17  O25  180.00   0.0  0
 UCK  CONST_33  C07  N06  C05  C04  180.00   0.0  0
 UCK  CONST_34  H06  N06  C05  C04    0.00   0.0  0
 UCK  CONST_35  O15  C05  N06  C07    0.00   0.0  0
 UCK  Var_01    C04  N16  C26  C02   25.38  30.0  1
 UCK  Var_02    C19  C18  C17  N16   79.25  30.0  2
 UCK  Var_03    C09  C08  C07  N06   70.83  30.0  2
 UCK  Var_04    C08  C07  N06  C05  -95.96  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
 UCK  chir_01  C02  O01  C03  C26  positiv
 UCK  chir_02  C04  N16  C03  C05  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
 UCK  plan-1  C07  0.020
 UCK  plan-1  C08  0.020
 UCK  plan-1  C09  0.020
 UCK  plan-1  C10  0.020
 UCK  plan-1  C11  0.020
 UCK  plan-1  CL1  0.020
 UCK  plan-1  C13  0.020
 UCK  plan-1  C14  0.020
 UCK  plan-1  H09  0.020
 UCK  plan-1  H14  0.020
 UCK  plan-1  H10  0.020
 UCK  plan-1  H13  0.020
 UCK  plan-2  C17  0.020
 UCK  plan-2  C18  0.020
 UCK  plan-2  C19  0.020
 UCK  plan-2  CL2  0.020
 UCK  plan-2  C21  0.020
 UCK  plan-2  C22  0.020
 UCK  plan-2  C23  0.020
 UCK  plan-2  C24  0.020
 UCK  plan-2  H24  0.020
 UCK  plan-2  H21  0.020
 UCK  plan-2  H22  0.020
 UCK  plan-2  H23  0.020
 UCK  plan-3  C04  0.020
 UCK  plan-3  N16  0.020
 UCK  plan-3  C17  0.020
 UCK  plan-3  C18  0.020
 UCK  plan-3  O25  0.020
 UCK  plan-3  C26  0.020
 UCK  plan-4  C04  0.020
 UCK  plan-4  C05  0.020
 UCK  plan-4  N06  0.020
 UCK  plan-4  C07  0.020
 UCK  plan-4  O15  0.020
 UCK  plan-4  H06  0.020

