# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:04:02 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (2~{R})-2-bromanylhexadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](Br)C(O)=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
 J1W  J1W  '(2~{R})-2-bromanylhexadecanoic acid'  ligand  50  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J1W
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
 J1W  C10   C   CH2   0  -0.413   -0.9296  -0.7239   0.2602
 J1W  C13   C   CH2   0  -0.419    2.8909  -0.2730  -0.4056
 J1W  C15   C   CH1   0  -0.453    5.4193  -0.5264  -0.5513
 J1W  C17   C   C     0   0.583    6.6314  -1.3343  -0.1343
 J1W  C01   C   CH3   0  -0.663  -12.3225   0.5996  -0.2863
 J1W  C02   C   CH2   0  -0.419  -11.1058  -0.1090   0.2924
 J1W  C03   C   CH2   0  -0.406   -9.7901   0.4192  -0.2655
 J1W  C04   C   CH2   0  -0.412   -8.5640  -0.2797   0.3083
 J1W  C05   C   CH2   0  -0.411   -7.2525   0.2536  -0.2534
 J1W  C06   C   CH2   0  -0.412   -6.0204  -0.4383   0.3160
 J1W  C07   C   CH2   0  -0.412   -4.7155   0.0975  -0.2589
 J1W  C08   C   CH2   0  -0.413   -3.4754  -0.5894   0.2990
 J1W  C09   C   CH2   0  -0.412   -2.1787  -0.0432  -0.2847
 J1W  C11   C   CH2   0  -0.413    0.3580  -0.1668  -0.3332
 J1W  C12   C   CH2   0  -0.415    1.6137  -0.8485   0.1937
 J1W  C14   C   CH2   0  -0.413    4.1367  -0.9808   0.1089
 J1W  O18   O   OH1   0  -0.581    7.6048  -1.2494  -1.0249
 J1W  O19   O   O     0  -0.420    6.6950  -1.9727   0.8831
 J1W  BR    BR  BR    0  -0.089    5.8651   1.3400  -0.0706
 J1W  H101  H   HCH2  0   0.207   -0.9033  -0.6185   1.3504
 J1W  H102  H   HCH2  0   0.207   -0.9865  -1.8000   0.0624
 J1W  H132  H   HCH2  0   0.221    2.8507  -0.3578  -1.4967
 J1W  H131  H   HCH2  0   0.225    2.9402   0.7962  -0.1817
 J1W  H151  H   HCH1  0   0.330    5.3222  -0.5291  -1.6388
 J1W  H011  H   HCH3  0   0.226  -13.2513   0.2064   0.1286
 J1W  H013  H   HCH3  0   0.216  -12.2931   1.6702  -0.0746
 J1W  H012  H   HCH3  0   0.216  -12.3692   0.4821  -1.3707
 J1W  H022  H   HCH2  0   0.210  -11.1049  -0.0038   1.3818
 J1W  H021  H   HCH2  0   0.210  -11.1774  -1.1829   0.0935
 J1W  H032  H   HCH2  0   0.205   -9.7909   0.3128  -1.3562
 J1W  H031  H   HCH2  0   0.205   -9.7191   1.4949  -0.0692
 J1W  H042  H   HCH2  0   0.206   -8.5627  -0.1728   1.3989
 J1W  H041  H   HCH2  0   0.206   -8.6339  -1.3553   0.1115
 J1W  H052  H   HCH2  0   0.206   -7.2553   0.1464  -1.3440
 J1W  H051  H   HCH2  0   0.206   -7.1855   1.3298  -0.0582
 J1W  H061  H   HCH2  0   0.206   -6.0114  -0.3254   1.4059
 J1W  H062  H   HCH2  0   0.206   -6.0875  -1.5153   0.1256
 J1W  H072  H   HCH2  0   0.206   -4.7292  -0.0117  -1.3492
 J1W  H071  H   HCH2  0   0.206   -4.6499   1.1742  -0.0662
 J1W  H081  H   HCH2  0   0.206   -3.4582  -0.4804   1.3891
 J1W  H082  H   HCH2  0   0.206   -3.5376  -1.6660   0.1048
 J1W  H091  H   HCH2  0   0.207   -2.1186   1.0333  -0.0891
 J1W  H092  H   HCH2  0   0.206   -2.2006  -0.1490  -1.3753
 J1W  H112  H   HCH2  0   0.209    0.3249  -0.2642  -1.4241
 J1W  H111  H   HCH2  0   0.209    0.4161   0.9080  -0.1290
 J1W  H122  H   HCH2  0   0.213    1.5612  -1.9221  -0.0169
 J1W  H121  H   HCH2  0   0.213    1.6500  -0.7548   1.2845
 J1W  H142  H   HCH2  0   0.250    4.2115  -0.8922   1.1947
 J1W  H141  H   HCH2  0   0.258    4.0441  -2.0509  -0.1079
 J1W  H1    H   HOH1  0   0.489    8.3795  -1.7494  -0.7252

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
 J1W  O19  C17   double  1.203  0.020  1.203
 J1W  C17  O18   single  1.322  0.020  1.322
 J1W  C17  C15   single  1.515  0.020  1.515
 J1W  C15  BR    single  1.978  0.020  1.978
 J1W  C15  C14   single  1.512  0.020  1.512
 J1W  C14  C13   single  1.522  0.020  1.522
 J1W  C13  C12   single  1.524  0.020  1.524
 J1W  C12  C11   single  1.523  0.020  1.523
 J1W  C11  C10   single  1.523  0.020  1.523
 J1W  C10  C09   single  1.523  0.020  1.523
 J1W  C09  C08   single  1.523  0.020  1.523
 J1W  C08  C07   single  1.523  0.020  1.523
 J1W  C07  C06   single  1.523  0.020  1.523
 J1W  C06  C05   single  1.524  0.020  1.524
 J1W  C05  C04   single  1.523  0.020  1.523
 J1W  C04  C03   single  1.523  0.020  1.523
 J1W  C03  C02   single  1.524  0.020  1.524
 J1W  C02  C01   single  1.522  0.020  1.522
 J1W  C10  H101  single  0.970  0.020  1.090
 J1W  C10  H102  single  0.970  0.020  1.090
 J1W  C13  H132  single  0.970  0.020  1.090
 J1W  C13  H131  single  0.970  0.020  1.090
 J1W  C15  H151  single  0.970  0.020  1.090
 J1W  C01  H011  single  0.970  0.020  1.090
 J1W  C01  H013  single  0.970  0.020  1.090
 J1W  C01  H012  single  0.970  0.020  1.090
 J1W  C02  H022  single  0.970  0.020  1.090
 J1W  C02  H021  single  0.970  0.020  1.090
 J1W  C03  H032  single  0.970  0.020  1.090
 J1W  C03  H031  single  0.970  0.020  1.090
 J1W  C04  H042  single  0.970  0.020  1.090
 J1W  C04  H041  single  0.970  0.020  1.090
 J1W  C05  H052  single  0.970  0.020  1.090
 J1W  C05  H051  single  0.970  0.020  1.090
 J1W  C06  H061  single  0.970  0.020  1.090
 J1W  C06  H062  single  0.970  0.020  1.090
 J1W  C07  H072  single  0.970  0.020  1.090
 J1W  C07  H071  single  0.970  0.020  1.090
 J1W  C08  H081  single  0.970  0.020  1.090
 J1W  C08  H082  single  0.970  0.020  1.090
 J1W  C09  H091  single  0.970  0.020  1.090
 J1W  C09  H092  single  0.970  0.020  1.090
 J1W  C11  H112  single  0.970  0.020  1.090
 J1W  C11  H111  single  0.970  0.020  1.090
 J1W  C12  H122  single  0.970  0.020  1.090
 J1W  C12  H121  single  0.970  0.020  1.090
 J1W  C14  H142  single  0.970  0.020  1.090
 J1W  C14  H141  single  0.970  0.020  1.090
 J1W  O18  H1    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
 J1W  H102  C10  H101  105.98  3.000
 J1W  H102  C10  C11   109.44  3.000
 J1W  H101  C10  C11   109.40  3.000
 J1W  H102  C10  C09   109.37  3.000
 J1W  H101  C10  C09   109.43  3.000
 J1W  C11   C10  C09   112.98  3.000
 J1W  H131  C13  H132  106.34  3.000
 J1W  H131  C13  C14   110.39  3.000
 J1W  H132  C13  C14   109.31  3.000
 J1W  H131  C13  C12   109.06  3.000
 J1W  H132  C13  C12   109.39  3.000
 J1W  C14   C13  C12   112.17  3.000
 J1W  H151  C15  BR    105.33  3.000
 J1W  H151  C15  C14   111.02  3.000
 J1W  BR    C15  C14   111.62  3.000
 J1W  H151  C15  C17   110.12  3.000
 J1W  C14   C15  C17   113.45  3.000
 J1W  BR    C15  C17   104.83  3.000
 J1W  O19   C17  O18   124.40  3.000
 J1W  O18   C17  C15   111.68  3.000
 J1W  O19   C17  C15   123.93  3.000
 J1W  H012  C01  H013  107.42  3.000
 J1W  H012  C01  H011  107.62  3.000
 J1W  H013  C01  H011  107.63  3.000
 J1W  H012  C01  C02   111.20  3.000
 J1W  H013  C01  C02   111.18  3.000
 J1W  H011  C01  C02   111.61  3.000
 J1W  H021  C02  H022  105.97  3.000
 J1W  H021  C02  C03   109.28  3.000
 J1W  H022  C02  C03   109.30  3.000
 J1W  H021  C02  C01   109.60  3.000
 J1W  H022  C02  C01   109.53  3.000
 J1W  C03   C02  C01   112.93  3.000
 J1W  H031  C03  H032  105.88  3.000
 J1W  H031  C03  C04   109.31  3.000
 J1W  H032  C03  C04   109.32  3.000
 J1W  H031  C03  C02   109.31  3.000
 J1W  H032  C03  C02   109.28  3.000
 J1W  C04   C03  C02   113.46  3.000
 J1W  H041  C04  H042  105.93  3.000
 J1W  H041  C04  C05   109.41  3.000
 J1W  H042  C04  C05   109.38  3.000
 J1W  H041  C04  C03   109.35  3.000
 J1W  H042  C04  C03   109.33  3.000
 J1W  C05   C04  C03   113.17  3.000
 J1W  H051  C05  H052  105.88  3.000
 J1W  H051  C05  C06   109.27  3.000
 J1W  H052  C05  C06   109.25  3.000
 J1W  H051  C05  C04   109.32  3.000
 J1W  H052  C05  C04   109.30  3.000
 J1W  C06   C05  C04   113.55  3.000
 J1W  H062  C06  H061  105.94  3.000
 J1W  H062  C06  C07   109.42  3.000
 J1W  H061  C06  C07   109.40  3.000
 J1W  H062  C06  C05   109.38  3.000
 J1W  H061  C06  C05   109.37  3.000
 J1W  C07   C06  C05   113.07  3.000
 J1W  H071  C07  H072  105.88  3.000
 J1W  H071  C07  C08   109.26  3.000
 J1W  H072  C07  C08   109.25  3.000
 J1W  H071  C07  C06   109.30  3.000
 J1W  H072  C07  C06   109.26  3.000
 J1W  C08   C07  C06   113.61  3.000
 J1W  H082  C08  H081  105.96  3.000
 J1W  H082  C08  C09   109.43  3.000
 J1W  H081  C08  C09   109.40  3.000
 J1W  H082  C08  C07   109.39  3.000
 J1W  H081  C08  C07   109.41  3.000
 J1W  C09   C08  C07   113.01  3.000
 J1W  H092  C09  H091  105.88  3.000
 J1W  H092  C09  C08   109.25  3.000
 J1W  H091  C09  C08   109.30  3.000
 J1W  H092  C09  C10   109.22  3.000
 J1W  H091  C09  C10   109.28  3.000
 J1W  C08   C09  C10   113.62  3.000
 J1W  H111  C11  H112  105.93  3.000
 J1W  H111  C11  C12   109.33  3.000
 J1W  H112  C11  C12   109.24  3.000
 J1W  H111  C11  C10   109.33  3.000
 J1W  H112  C11  C10   109.26  3.000
 J1W  C12   C11  C10   113.48  3.000
 J1W  H121  C12  H122  106.08  3.000
 J1W  H121  C12  C11   109.49  3.000
 J1W  H122  C12  C11   109.43  3.000
 J1W  H121  C12  C13   109.37  3.000
 J1W  H122  C12  C13   109.56  3.000
 J1W  C11   C12  C13   112.70  3.000
 J1W  H141  C14  H142  106.36  3.000
 J1W  H141  C14  C15   106.18  3.000
 J1W  H142  C14  C15   110.59  3.000
 J1W  H141  C14  C13   108.54  3.000
 J1W  H142  C14  C13   110.76  3.000
 J1W  C15   C14  C13   114.00  3.000
 J1W  H1    O18  C17   110.31  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
 J1W  CONST_01  H1    O18  C17  C15   180.00   0.0  0
 J1W  Var_01    C13   C12  C11  C10  -179.70  30.0  1
 J1W  Var_02    C07   C08  C09  C10  -179.80  30.0  3
 J1W  Var_03    C12   C13  C14  C15   174.82  30.0  3
 J1W  Var_04    C04   C03  C02  C01   179.86  30.0  1
 J1W  Var_05    C05   C04  C03  C02  -179.98  30.0  1
 J1W  Var_06    C06   C05  C04  C03   179.93  30.0  1
 J1W  Var_07    C07   C06  C05  C04   179.66  30.0  1
 J1W  Var_08    C08   C07  C06  C05  -179.81  30.0  1
 J1W  Var_09    C09   C08  C07  C06  -179.99  30.0  1
 J1W  Var_10    C11   C10  C09  C08   179.99  30.0  1
 J1W  Var_11    C12   C11  C10  C09  -179.44  30.0  1
 J1W  Var_12    C14   C13  C12  C11  -178.90  30.0  1
 J1W  Var_13    H011  C01  C02  C03  -179.90  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
 J1W  chir_01  C15  C17  BR  C14  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
 J1W  plan-1  C15  0.020
 J1W  plan-1  C17  0.020
 J1W  plan-1  O18  0.020
 J1W  plan-1  O19  0.020
 J1W  plan-1  H1   0.020

