# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 03:10:42 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C[C@](C)(O)C(=O)C=C1c2ccc(Br)cc2
#
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
 42R  42R  (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one  ligand  31  17  .  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_42R
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
 42R  C1   C   CH3   0  -0.541   1.5927   2.4061  -0.5669
 42R  N1   N   NT    0  -0.468   2.1512   1.2066   0.0219
 42R  C2   C   CH2   0  -0.283   3.5325   1.2628   0.4545
 42R  C3   C   CT    0   0.055   4.3318   0.0519   0.0102
 42R  C4   C   CH3   0  -0.678   5.7414   0.1279   0.5701
 42R  O1   O   OH1   0  -0.665   4.3260   0.0579  -1.4066
 42R  C5   C   C     0   0.433   3.5941  -1.2187   0.4673
 42R  O2   O   O     0  -0.471   4.2154  -2.2519   0.6960
 42R  C6   C   C1    0  -0.543   2.1692  -1.1189   0.4985
 42R  C7   C   C     0   0.418   1.5072   0.0441   0.1713
 42R  C8   C   CR6   0  -0.004   0.0334   0.0102   0.0416
 42R  C9   C   CR16  0  -0.264  -0.7663   0.8672   0.7954
 42R  C10  C   CR16  0  -0.215  -2.1475   0.7967   0.7193
 42R  C11  C   CR6   0  -0.113  -2.7298  -0.1354  -0.1289
 42R  BR1  BR  BR    0  -0.034  -4.6098  -0.2315  -0.2465
 42R  C12  C   CR16  0  -0.214  -1.9545  -0.9973  -0.8897
 42R  C13  C   CR16  0  -0.267  -0.5727  -0.9220  -0.7942
 42R  H1   H   HCH3  0   0.267   0.6317   2.2048  -1.0291
 42R  H2   H   HCH3  0   0.250   1.4631   3.1935   0.1777
 42R  H3   H   HCH3  0   0.260   2.2648   2.7759  -1.3415
 42R  H4   H   HCH2  0   0.270   3.9865   2.1734   0.0629
 42R  H5   H   HCH2  0   0.262   3.5661   1.3238   1.5493
 42R  H6   H   HCH3  0   0.234   5.7381   0.1500   1.6601
 42R  H7   H   HCH3  0   0.243   6.3336  -0.7329   0.2597
 42R  H8   H   HCH3  0   0.241   6.2406   1.0310   0.2157
 42R  H9   H   HOH1  0   0.453   4.8854  -0.6620  -1.7183
 42R  H10  H   H     0   0.251   1.5863  -2.0046   0.7131
 42R  H11  H   HCR6  0   0.279  -0.3146   1.5898   1.4633
 42R  H12  H   HCR6  0   0.286  -2.7534   1.4625   1.3185
 42R  H13  H   HCR6  0   0.286  -2.4086  -1.7221  -1.5516
 42R  H14  H   HCR6  0   0.273   0.0365  -1.5921  -1.3865

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
 42R  O1   C3   single    1.417  0.020  1.417
 42R  C2   C3   single    1.517  0.020  1.517
 42R  C2   N1   single    1.449  0.020  1.449
 42R  C3   C5   single    1.539  0.020  1.539
 42R  C3   C4   single    1.519  0.020  1.519
 42R  C5   O2   double    1.227  0.020  1.227
 42R  C5   C6   single    1.429  0.020  1.429
 42R  C13  C12  aromatic  1.387  0.020  1.387
 42R  C13  C8   aromatic  1.391  0.020  1.391
 42R  N1   C7   single    1.337  0.020  1.337
 42R  N1   C1   single    1.448  0.020  1.448
 42R  C12  C11  aromatic  1.387  0.020  1.387
 42R  C6   C7   double    1.378  0.020  1.378
 42R  C7   C8   single    1.480  0.020  1.480
 42R  C8   C9   aromatic  1.394  0.020  1.394
 42R  C11  BR1  single    1.886  0.020  1.886
 42R  C11  C10  aromatic  1.388  0.020  1.388
 42R  C9   C10  aromatic  1.385  0.020  1.385
 42R  C1   H1   single    0.970  0.020  1.090
 42R  C1   H2   single    0.970  0.020  1.090
 42R  C1   H3   single    0.970  0.020  1.090
 42R  C2   H4   single    0.970  0.020  1.090
 42R  C2   H5   single    0.970  0.020  1.090
 42R  C4   H6   single    0.970  0.020  1.090
 42R  C4   H7   single    0.970  0.020  1.090
 42R  C4   H8   single    0.970  0.020  1.090
 42R  O1   H9   single    0.850  0.020  0.980
 42R  C6   H10  single    0.930  0.020  1.080
 42R  C9   H11  single    0.930  0.020  1.080
 42R  C10  H12  single    0.930  0.020  1.080
 42R  C12  H13  single    0.930  0.020  1.080
 42R  C13  H14  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
 42R  H3   C1   H2   108.26  3.000
 42R  H3   C1   H1   107.83  3.000
 42R  H2   C1   H1   108.61  3.000
 42R  H3   C1   N1   109.39  3.000
 42R  H2   C1   N1   111.47  3.000
 42R  H1   C1   N1   111.16  3.000
 42R  C7   N1   C2   117.36  3.000
 42R  C7   N1   C1   125.42  3.000
 42R  C2   N1   C1   117.20  3.000
 42R  H5   C2   H4   107.41  3.000
 42R  H5   C2   C3   108.69  3.000
 42R  H4   C2   C3   110.00  3.000
 42R  H5   C2   N1   109.23  3.000
 42R  H4   C2   N1   108.80  3.000
 42R  C3   C2   N1   112.58  3.000
 42R  C5   C3   O1   107.37  3.000
 42R  C5   C3   C4   112.14  3.000
 42R  O1   C3   C4   111.86  3.000
 42R  C4   C3   C2   109.94  3.000
 42R  C5   C3   C2   108.63  3.000
 42R  O1   C3   C2   106.70  3.000
 42R  H8   C4   H7   108.22  3.000
 42R  H8   C4   H6   108.03  3.000
 42R  H7   C4   H6   107.60  3.000
 42R  H8   C4   C3   110.26  3.000
 42R  H7   C4   C3   111.09  3.000
 42R  H6   C4   C3   111.52  3.000
 42R  H9   O1   C3   108.55  3.000
 42R  C6   C5   O2   124.03  3.000
 42R  C6   C5   C3   115.28  3.000
 42R  O2   C5   C3   120.52  3.000
 42R  H10  C6   C7   118.64  3.000
 42R  H10  C6   C5   118.98  3.000
 42R  C7   C6   C5   122.21  3.000
 42R  C8   C7   C6   118.69  3.000
 42R  C8   C7   N1   119.32  3.000
 42R  C6   C7   N1   121.93  3.000
 42R  C13  C8   C9   119.15  3.000
 42R  C9   C8   C7   120.66  3.000
 42R  C13  C8   C7   120.13  3.000
 42R  H11  C9   C10  118.94  3.000
 42R  H11  C9   C8   120.31  3.000
 42R  C10  C9   C8   120.75  3.000
 42R  H12  C10  C11  121.12  3.000
 42R  H12  C10  C9   119.80  3.000
 42R  C11  C10  C9   119.08  3.000
 42R  C12  C11  BR1  119.43  3.000
 42R  BR1  C11  C10  119.37  3.000
 42R  C12  C11  C10  121.20  3.000
 42R  H13  C12  C13  119.79  3.000
 42R  H13  C12  C11  121.17  3.000
 42R  C13  C12  C11  119.04  3.000
 42R  H14  C13  C12  119.31  3.000
 42R  H14  C13  C8   119.90  3.000
 42R  C12  C13  C8   120.78  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
 42R  CONST_01  C11  C12  C13  C8     0.00   0.0  0
 42R  CONST_02  C11  C10  C9   C8     0.00   0.0  0
 42R  CONST_03  C12  C13  C8   C9     0.00   0.0  0
 42R  CONST_04  C12  C11  C10  C9     0.00   0.0  0
 42R  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 42R  CONST_06  C13  C8   C9   C10    0.00   0.0  0
 42R  CONST_07  C12  C13  C8   C7   180.00   0.0  0
 42R  CONST_08  C10  C9   C8   C7   180.00   0.0  0
 42R  CONST_09  BR1  C11  C10  C9   180.00   0.0  0
 42R  CONST_10  C13  C12  C11  BR1  180.00   0.0  0
 42R  CONST_11  H14  C13  C8   C7     0.00   0.0  0
 42R  CONST_12  H11  C9   C8   C7     0.00   0.0  0
 42R  CONST_13  H13  C12  C13  C8   180.00   0.0  0
 42R  CONST_14  H12  C10  C9   C8   180.00   0.0  0
 42R  Var_01    C5   C6   C7   N1   -11.37  30.0  1
 42R  Var_02    C13  C8   C7   N1   129.48  30.0  2
 42R  Var_03    C6   C7   N1   C2   -11.15  30.0  1
 42R  Var_04    C7   N1   C2   C3    44.62  30.0  1
 42R  Var_05    C7   C6   C5   C3    -1.43  30.0  1
 42R  Var_06    H1   C1   N1   C2   168.86  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
 42R  chir_01  C3  C2  C5  C4  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
 42R  plan-1  C7   0.020
 42R  plan-1  C8   0.020
 42R  plan-1  C9   0.020
 42R  plan-1  C10  0.020
 42R  plan-1  C11  0.020
 42R  plan-1  BR1  0.020
 42R  plan-1  C12  0.020
 42R  plan-1  C13  0.020
 42R  plan-1  H11  0.020
 42R  plan-1  H12  0.020
 42R  plan-1  H13  0.020
 42R  plan-1  H14  0.020
 42R  plan-2  C1   0.020
 42R  plan-2  N1   0.020
 42R  plan-2  C2   0.020
 42R  plan-2  C7   0.020
 42R  plan-3  C3   0.020
 42R  plan-3  C5   0.020
 42R  plan-3  O2   0.020
 42R  plan-3  C6   0.020

