# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:54:15 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
#
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
 U01  U01  3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one  ligand  40  23  .  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_U01
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
 U01  CA    C   CR6   0  -0.239   0.8292  -0.2677  -1.6326
 U01  CA2   C   CR6   0   0.521   0.8044  -1.5465  -2.3009
 U01  CA4   C   CR66  0   0.355  -0.9321  -0.7620  -3.7347
 U01  CA5   C   CR66  0  -0.056  -0.9561   0.4900  -3.1256
 U01  CA6   C   CR6   0   0.469  -0.0314   0.7094  -2.0328
 U01  CB1   C   CR6   0   0.172   1.0316  -0.0123   0.8200
 U01  CB2   C   CR16  0  -0.299   0.5299  -1.1886   1.3745
 U01  CB3   C   CR16  0  -0.214  -0.2100  -1.1865   2.5468
 U01  CB4   C   CR6   0  -0.129  -0.4530   0.0215   3.1831
 U01  CB5   C   CR16  0  -0.216   0.0367   1.2084   2.6621
 U01  CB6   C   CR16  0  -0.304   0.7720   1.1822   1.4843
 U01  CG1   C   CH1   0  -0.350   1.8035  -0.1034  -0.4840
 U01  CG2   C   CH1   0  -0.240   2.8760   0.9833  -0.6985
 U01  CG3   C   CH3   0  -0.653   3.9300   0.9063   0.4029
 U01  CG4   C   CH3   0  -0.653   3.5433   0.8155  -2.0608
 U01  CD1   C   CR16  0  -0.320  -1.7799  -1.0741  -4.7898
 U01  CD2   C   CR16  0  -0.253  -2.6643  -0.1157  -5.2443
 U01  CD3   C   CR16  0  -0.246  -2.7054   1.1468  -4.6538
 U01  CD4   C   CR16  0  -0.324  -1.8595   1.4457  -3.6065
 U01  OA2   O   OC    0  -0.440   1.5007  -2.5012  -2.0415
 U01  OA3   O   O     0  -0.464  -0.0808  -1.7197  -3.3203
 U01  OA6   O   OH1   0  -0.582  -0.0030   1.8737  -1.4030
 U01  BR    BR  BR    0  -0.057  -1.4546   0.0472   4.7863
 U01  HB2   H   HCR6  0   0.257   0.7214  -2.1356   0.8834
 U01  HB3   H   HCR6  0   0.276  -0.5804  -2.1189   2.9515
 U01  HB5   H   HCR6  0   0.276  -0.1445   2.1528   3.1578
 U01  HB6   H   HCR6  0   0.259   1.1479   2.1202   1.0999
 U01  HG1   H   HCH1  0   0.268   2.3620  -1.0426  -0.4369
 U01  HG2   H   HCH1  0   0.232   2.4197   1.9755  -0.6693
 U01  HG31  H   HCH3  0   0.231   4.6830   1.6832   0.2654
 U01  HG32  H   HCH3  0   0.232   3.5057   1.0329   1.3989
 U01  HG33  H   HCH3  0   0.217   4.4423  -0.0589   0.3817
 U01  HG41  H   HCH3  0   0.216   3.9996  -0.1736  -2.1521
 U01  HG42  H   HCH3  0   0.232   2.8393   0.9355  -2.8845
 U01  HG43  H   HCH3  0   0.232   4.3337   1.5558  -2.1937
 U01  HD1   H   HCR6  0   0.287  -1.7393  -2.0569  -5.2406
 U01  HD2   H   HCR6  0   0.277  -3.3277  -0.3494  -6.0660
 U01  HD3   H   HCR6  0   0.274  -3.3982   1.8935  -5.0153
 U01  HD4   H   HCR6  0   0.264  -1.9176   2.4375  -3.1750
 U01  HO6   H   HOH1  0   0.495  -0.6544   2.5006  -1.7369

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
 U01  CA   CA2   aromatic  1.443  0.020  1.443
 U01  CA   CA6   aromatic  1.362  0.020  1.362
 U01  CA   CG1   single    1.515  0.020  1.515
 U01  CA2  OA2   double    1.210  0.020  1.210
 U01  CA2  OA3   aromatic  1.361  0.020  1.361
 U01  CA4  CA5   aromatic  1.393  0.020  1.393
 U01  CA4  CD1   aromatic  1.389  0.020  1.389
 U01  CA4  OA3   aromatic  1.347  0.020  1.347
 U01  CA5  CA6   aromatic  1.448  0.020  1.448
 U01  CA5  CD4   aromatic  1.400  0.020  1.400
 U01  CA6  OA6   single    1.324  0.020  1.324
 U01  CB1  CB2   aromatic  1.394  0.020  1.394
 U01  CB1  CB6   aromatic  1.391  0.020  1.391
 U01  CB1  CG1   single    1.518  0.020  1.518
 U01  CB2  CB3   aromatic  1.386  0.020  1.386
 U01  CB2  HB2   single    0.930  0.020  1.080
 U01  CB3  CB4   aromatic  1.387  0.020  1.387
 U01  CB3  HB3   single    0.930  0.020  1.080
 U01  CB4  CB5   aromatic  1.386  0.020  1.386
 U01  CB4  BR    single    1.891  0.020  1.891
 U01  CB5  CB6   aromatic  1.389  0.020  1.389
 U01  CB5  HB5   single    0.930  0.020  1.080
 U01  CB6  HB6   single    0.930  0.020  1.080
 U01  CG1  CG2   single    1.542  0.020  1.542
 U01  CG1  HG1   single    0.970  0.020  1.090
 U01  CG2  CG3   single    1.526  0.020  1.526
 U01  CG2  CG4   single    1.526  0.020  1.526
 U01  CG2  HG2   single    0.970  0.020  1.090
 U01  CG3  HG31  single    0.970  0.020  1.090
 U01  CG3  HG32  single    0.970  0.020  1.090
 U01  CG3  HG33  single    0.970  0.020  1.090
 U01  CG4  HG41  single    0.970  0.020  1.090
 U01  CG4  HG42  single    0.970  0.020  1.090
 U01  CG4  HG43  single    0.970  0.020  1.090
 U01  CD1  CD2   aromatic  1.381  0.020  1.381
 U01  CD1  HD1   single    0.930  0.020  1.080
 U01  CD2  CD3   aromatic  1.394  0.020  1.394
 U01  CD2  HD2   single    0.930  0.020  1.080
 U01  CD3  CD4   aromatic  1.379  0.020  1.379
 U01  CD3  HD3   single    0.930  0.020  1.080
 U01  CD4  HD4   single    0.930  0.020  1.080
 U01  OA6  HO6   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
 U01  CG1   CA   CA6   123.45  3.000
 U01  CG1   CA   CA2   117.27  3.000
 U01  CA6   CA   CA2   119.26  3.000
 U01  OA3   CA2  OA2   115.75  3.000
 U01  OA3   CA2  CA    118.08  3.000
 U01  OA2   CA2  CA    126.17  3.000
 U01  OA3   CA4  CD1   117.37  3.000
 U01  OA3   CA4  CA5   121.05  3.000
 U01  CD1   CA4  CA5   121.58  3.000
 U01  CD4   CA5  CA6   124.59  3.000
 U01  CD4   CA5  CA4   118.33  3.000
 U01  CA6   CA5  CA4   117.08  3.000
 U01  OA6   CA6  CA5   120.38  3.000
 U01  OA6   CA6  CA    118.52  3.000
 U01  CA5   CA6  CA    121.09  3.000
 U01  CG1   CB1  CB6   123.82  3.000
 U01  CG1   CB1  CB2   118.30  3.000
 U01  CB6   CB1  CB2   117.87  3.000
 U01  HB2   CB2  CB3   118.61  3.000
 U01  HB2   CB2  CB1   119.57  3.000
 U01  CB3   CB2  CB1   121.82  3.000
 U01  HB3   CB3  CB4   121.28  3.000
 U01  HB3   CB3  CB2   119.85  3.000
 U01  CB4   CB3  CB2   118.87  3.000
 U01  BR    CB4  CB5   119.63  3.000
 U01  BR    CB4  CB3   119.59  3.000
 U01  CB5   CB4  CB3   120.78  3.000
 U01  HB5   CB5  CB6   119.58  3.000
 U01  HB5   CB5  CB4   121.09  3.000
 U01  CB6   CB5  CB4   119.33  3.000
 U01  HB6   CB6  CB5   117.99  3.000
 U01  HB6   CB6  CB1   120.68  3.000
 U01  CB5   CB6  CB1   121.33  3.000
 U01  HG1   CG1  CG2   104.83  3.000
 U01  HG1   CG1  CB1   105.91  3.000
 U01  CG2   CG1  CB1   115.52  3.000
 U01  HG1   CG1  CA    105.54  3.000
 U01  CG2   CG1  CA    114.73  3.000
 U01  CB1   CG1  CA    109.32  3.000
 U01  HG2   CG2  CG4   107.84  3.000
 U01  HG2   CG2  CG3   108.35  3.000
 U01  CG4   CG2  CG3   109.67  3.000
 U01  HG2   CG2  CG1   110.23  3.000
 U01  CG4   CG2  CG1   110.54  3.000
 U01  CG3   CG2  CG1   110.15  3.000
 U01  HG33  CG3  HG32  107.62  3.000
 U01  HG33  CG3  HG31  107.64  3.000
 U01  HG32  CG3  HG31  107.53  3.000
 U01  HG33  CG3  CG2   110.74  3.000
 U01  HG32  CG3  CG2   112.63  3.000
 U01  HG31  CG3  CG2   110.48  3.000
 U01  HG43  CG4  HG42  107.52  3.000
 U01  HG43  CG4  HG41  107.54  3.000
 U01  HG42  CG4  HG41  107.82  3.000
 U01  HG43  CG4  CG2   110.54  3.000
 U01  HG42  CG4  CG2   112.33  3.000
 U01  HG41  CG4  CG2   110.89  3.000
 U01  HD1   CD1  CD2   121.15  3.000
 U01  HD1   CD1  CA4   119.85  3.000
 U01  CD2   CD1  CA4   119.01  3.000
 U01  HD2   CD2  CD3   119.96  3.000
 U01  HD2   CD2  CD1   119.53  3.000
 U01  CD3   CD2  CD1   120.52  3.000
 U01  HD3   CD3  CD4   119.83  3.000
 U01  HD3   CD3  CD2   120.18  3.000
 U01  CD4   CD3  CD2   119.99  3.000
 U01  HD4   CD4  CD3   117.91  3.000
 U01  HD4   CD4  CA5   121.52  3.000
 U01  CD3   CD4  CA5   120.57  3.000
 U01  CA4   OA3  CA2   123.44  3.000
 U01  HO6   OA6  CA6   113.12  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
 U01  CONST_01  CA4   OA3  CA2  CA      0.00   0.0  0
 U01  CONST_02  CA4   CA5  CA6  CA      0.00   0.0  0
 U01  CONST_03  CD4   CA5  CA6  CA    180.00   0.0  0
 U01  CONST_04  CA5   CA6  CA   CA2     0.00   0.0  0
 U01  CONST_05  CA5   CA4  OA3  CA2     0.00   0.0  0
 U01  CONST_06  CD1   CA4  OA3  CA2   180.00   0.0  0
 U01  CONST_07  CD3   CD4  CA5  CA4     0.00   0.0  0
 U01  CONST_08  CD3   CD2  CD1  CA4     0.00   0.0  0
 U01  CONST_09  CD2   CD1  CA4  CA5     0.00   0.0  0
 U01  CONST_10  CD2   CD3  CD4  CA5     0.00   0.0  0
 U01  CONST_11  OA3   CA2  CA   CA6     0.00   0.0  0
 U01  CONST_12  CD1   CA4  CA5  CA6   180.00   0.0  0
 U01  CONST_13  OA3   CA4  CA5  CA6     0.00   0.0  0
 U01  CONST_14  CD3   CD4  CA5  CA6   180.00   0.0  0
 U01  CONST_15  CB4   CB3  CB2  CB1     0.00   0.0  0
 U01  CONST_16  CB4   CB5  CB6  CB1     0.00   0.0  0
 U01  CONST_17  CB5   CB6  CB1  CB2     0.00   0.0  0
 U01  CONST_18  CB5   CB4  CB3  CB2     0.00   0.0  0
 U01  CONST_19  CB6   CB1  CB2  CB3     0.00   0.0  0
 U01  CONST_20  CB6   CB5  CB4  CB3     0.00   0.0  0
 U01  CONST_21  CD4   CA5  CA4  CD1     0.00   0.0  0
 U01  CONST_22  CD4   CD3  CD2  CD1     0.00   0.0  0
 U01  CONST_23  OA3   CA4  CD1  CD2   180.00   0.0  0
 U01  CONST_24  OA3   CA4  CA5  CD4   180.00   0.0  0
 U01  CONST_25  OA6   CA6  CA   CA2   180.00   0.0  0
 U01  CONST_26  OA6   CA6  CA5  CA4   180.00   0.0  0
 U01  CONST_27  OA2   CA2  OA3  CA4   180.00   0.0  0
 U01  CONST_28  CG1   CA   CA6  CA5   180.00   0.0  0
 U01  CONST_29  OA2   CA2  CA   CA6   180.00   0.0  0
 U01  CONST_30  BR    CB4  CB3  CB2   180.00   0.0  0
 U01  CONST_31  CG1   CB1  CB2  CB3   180.00   0.0  0
 U01  CONST_32  CG1   CB1  CB6  CB5   180.00   0.0  0
 U01  CONST_33  BR    CB4  CB5  CB6   180.00   0.0  0
 U01  CONST_34  OA3   CA2  CA   CG1   180.00   0.0  0
 U01  CONST_35  OA6   CA6  CA5  CD4     0.00   0.0  0
 U01  CONST_36  HD4   CD4  CA5  CA4   180.00   0.0  0
 U01  CONST_37  HD2   CD2  CD1  CA4   180.00   0.0  0
 U01  CONST_38  HD1   CD1  CA4  CA5   180.00   0.0  0
 U01  CONST_39  HD3   CD3  CD4  CA5   180.00   0.0  0
 U01  CONST_40  HB3   CB3  CB2  CB1   180.00   0.0  0
 U01  CONST_41  HB5   CB5  CB6  CB1   180.00   0.0  0
 U01  CONST_42  HB6   CB6  CB1  CB2   180.00   0.0  0
 U01  CONST_43  HB2   CB2  CB3  CB4   180.00   0.0  0
 U01  Var_01    HG31  CG3  CG2  CG1  -179.09  30.0  3
 U01  Var_02    HG41  CG4  CG2  CG1   -58.21  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
 U01  chir_01  CG1  CA  CB1  CG2  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
 U01  plan-1  CB1  0.020
 U01  plan-1  CB2  0.020
 U01  plan-1  CB3  0.020
 U01  plan-1  CB4  0.020
 U01  plan-1  CB5  0.020
 U01  plan-1  CB6  0.020
 U01  plan-1  CG1  0.020
 U01  plan-1  BR   0.020
 U01  plan-1  HB2  0.020
 U01  plan-1  HB3  0.020
 U01  plan-1  HB5  0.020
 U01  plan-1  HB6  0.020
 U01  plan-2  CA4  0.020
 U01  plan-2  CA5  0.020
 U01  plan-2  CA6  0.020
 U01  plan-2  CD1  0.020
 U01  plan-2  CD2  0.020
 U01  plan-2  CD3  0.020
 U01  plan-2  CD4  0.020
 U01  plan-2  OA3  0.020
 U01  plan-2  HD1  0.020
 U01  plan-2  HD2  0.020
 U01  plan-2  HD3  0.020
 U01  plan-2  HD4  0.020
 U01  plan-3  CA   0.020
 U01  plan-3  CA2  0.020
 U01  plan-3  OA2  0.020
 U01  plan-3  OA3  0.020

