# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:23:05 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: [(1R)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(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
 V36  V36  '[(1R)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)'  ligand  31  17  .  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_V36
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
 V36  C1    C   CR6    0   0.154  -0.7281  -0.4080   0.7926
 V36  C2    C   CR16   0  -0.316  -1.0299  -1.5448   0.0429
 V36  C3    C   CR16   0  -0.204  -2.3326  -1.8501  -0.3223
 V36  C4    C   CR6    0  -0.061  -3.3559  -1.0032   0.0747
 V36  C5    C   CR16   0  -0.209  -3.0914   0.1326   0.8229
 V36  C6    C   CR16   0  -0.298  -1.7788   0.4219   1.1700
 V36  C7    C   CH2    0  -0.519   0.6966  -0.1295   1.1731
 V36  C8    C   CH1    0  -0.268   1.5844   0.2791  -0.0264
 V36  C9    C   CH3    0  -0.775   4.8683  -1.6193   0.3004
 V36  N     N   NH1    0  -0.624   2.9516  -0.1601   0.1946
 V36  O     O   O      0  -0.532   2.6847  -2.3381  -0.3513
 V36  B     B   B     -1   0.455   1.6143   1.9102  -0.3316
 V36  CL4   CL  CL     0  -0.147  -4.9955  -1.3757  -0.3681
 V36  H2    H   HCR6   0   0.253  -0.2249  -2.2059  -0.2582
 V36  H3    H   HCR6   0   0.269  -2.5460  -2.7376  -0.9029
 V36  H5    H   HCR6   0   0.269  -3.8960   0.7880   1.1293
 V36  H6    H   HCR6   0   0.243  -1.5704   1.3140   1.7452
 V36  H71   H   HCH2   0   0.228   1.0968  -1.0402   1.6295
 V36  H72   H   HCH2   0   0.214   0.7233   0.6359   1.9552
 V36  H8    H   HCH1   0   0.188   1.2146  -0.2699  -0.9008
 V36  H91   H   HCH3   0   0.256   5.3611  -1.9773  -0.6041
 V36  H92   H   HCH3   0   0.241   5.3847  -0.7215   0.6364
 V36  H93   H   HCH3   0   0.254   4.9898  -2.3915   1.0603
 V36  HN    H   HNH1   0   0.380   3.5978   0.5412   0.5199
 V36  HOB1  H   H      0   0.421   1.9855   1.6146  -2.2739
 V36  HOB2  H   H      0   0.425   0.1896   3.2973  -0.5323
 V36  HOB3  H   H      0   0.421   2.0177   2.5038   1.5472
 V36  C     C   C      0   0.500   3.3967  -1.4060   0.0226
 V36  O1B   O   OB     0  -0.734   2.3180   2.2010  -1.5910
 V36  O2B   O   OB     0  -0.728   0.2135   2.3550  -0.3405
 V36  O3B   O   OB     0  -0.754   2.4265   2.6134   0.6856

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
 V36  C1   C2    aromatic  1.395  0.020  1.395
 V36  C1   C6    aromatic  1.391  0.020  1.391
 V36  C1   C7    single    1.501  0.020  1.501
 V36  C2   C3    aromatic  1.387  0.020  1.387
 V36  C2   H2    single    0.930  0.020  1.080
 V36  C3   C4    aromatic  1.386  0.020  1.386
 V36  C3   H3    single    0.930  0.020  1.080
 V36  C4   C5    aromatic  1.386  0.020  1.386
 V36  C4   CL4   single    1.739  0.020  1.739
 V36  C5   C6    aromatic  1.388  0.020  1.388
 V36  C5   H5    single    0.930  0.020  1.080
 V36  C6   H6    single    0.930  0.020  1.080
 V36  C7   C8    single    1.547  0.020  1.547
 V36  C7   H71   single    0.970  0.020  1.090
 V36  C7   H72   single    0.970  0.020  1.090
 V36  C8   N     single    1.453  0.020  1.453
 V36  C8   B     single    1.660  0.020  1.660
 V36  C8   H8    single    0.970  0.020  1.090
 V36  C9   C     single    1.513  0.020  1.513
 V36  C9   H91   single    0.970  0.020  1.090
 V36  C9   H92   single    0.970  0.020  1.090
 V36  C9   H93   single    0.970  0.020  1.090
 V36  C    N     single    1.334  0.020  1.334
 V36  C    O     double    1.231  0.020  1.231
 V36  N    HN    single    0.860  0.020  1.020
 V36  O1B  B     single    1.472  0.020  1.472
 V36  O1B  HOB1  single    0.850  0.020  0.980
 V36  O2B  B     single    1.470  0.020  1.470
 V36  O2B  HOB2  single    0.850  0.020  0.980
 V36  O3B  B     single    1.479  0.020  1.479
 V36  O3B  HOB3  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
 V36  C7    C1   C6   122.52  3.000
 V36  C7    C1   C2   119.54  3.000
 V36  C6    C1   C2   117.94  3.000
 V36  H2    C2   C3   119.33  3.000
 V36  H2    C2   C1   119.05  3.000
 V36  C3    C2   C1   121.62  3.000
 V36  H3    C3   C4   120.61  3.000
 V36  H3    C3   C2   120.48  3.000
 V36  C4    C3   C2   118.91  3.000
 V36  CL4   C4   C5   119.55  3.000
 V36  CL4   C4   C3   119.49  3.000
 V36  C5    C4   C3   120.96  3.000
 V36  H5    C5   C6   120.40  3.000
 V36  H5    C5   C4   120.50  3.000
 V36  C6    C5   C4   119.10  3.000
 V36  H6    C6   C5   119.14  3.000
 V36  H6    C6   C1   119.39  3.000
 V36  C5    C6   C1   121.47  3.000
 V36  H72   C7   H71  105.96  3.000
 V36  H72   C7   C8   110.81  3.000
 V36  H71   C7   C8   109.46  3.000
 V36  H72   C7   C1   109.52  3.000
 V36  H71   C7   C1   107.37  3.000
 V36  C8    C7   C1   113.41  3.000
 V36  H8    C8   B    110.58  3.000
 V36  H8    C8   N    106.69  3.000
 V36  B     C8   N    107.95  3.000
 V36  H8    C8   C7   107.00  3.000
 V36  B     C8   C7   114.36  3.000
 V36  N     C8   C7   110.02  3.000
 V36  H93   C9   H92  108.43  3.000
 V36  H93   C9   H91  107.18  3.000
 V36  H92   C9   H91  108.20  3.000
 V36  H93   C9   C    109.65  3.000
 V36  H92   C9   C    113.69  3.000
 V36  H91   C9   C    109.49  3.000
 V36  HN    N    C    118.53  3.000
 V36  HN    N    C8   116.25  3.000
 V36  C     N    C8   125.22  3.000
 V36  O3B   B    O2B  112.56  3.000
 V36  O3B   B    O1B  103.41  3.000
 V36  O2B   B    O1B  112.99  3.000
 V36  O3B   B    C8   110.52  3.000
 V36  O2B   B    C8   106.34  3.000
 V36  O1B   B    C8   111.11  3.000
 V36  O     C    N    123.59  3.000
 V36  O     C    C9   120.77  3.000
 V36  N     C    C9   115.64  3.000
 V36  HOB1  O1B  B    108.82  3.000
 V36  HOB2  O2B  B    108.75  3.000
 V36  HOB3  O3B  B    109.21  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
 V36  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 V36  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 V36  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 V36  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 V36  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 V36  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 V36  CONST_07  CL4  C4  C3  C2   180.00   0.0  0
 V36  CONST_08  C7   C1  C2  C3   180.00   0.0  0
 V36  CONST_09  C7   C1  C6  C5   180.00   0.0  0
 V36  CONST_10  CL4  C4  C5  C6   180.00   0.0  0
 V36  CONST_11  H3   C3  C2  C1   180.00   0.0  0
 V36  CONST_12  H5   C5  C6  C1   180.00   0.0  0
 V36  CONST_13  H6   C6  C1  C2   180.00   0.0  0
 V36  CONST_14  H2   C2  C3  C4   180.00   0.0  0
 V36  CONST_15  C9   C   N   C8   180.00   0.0  0
 V36  CONST_16  O    C   N   C8     0.00   0.0  0
 V36  CONST_17  HN   N   C   C9     0.00   0.0  0
 V36  Var_01    C8   C7  C1  C2    69.99  30.0  2
 V36  Var_02    H91  C9  C   N   -119.61  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
 V36  chir_01  C8  C7  N  B  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
 V36  plan-1  C1   0.020
 V36  plan-1  C2   0.020
 V36  plan-1  C3   0.020
 V36  plan-1  C4   0.020
 V36  plan-1  C5   0.020
 V36  plan-1  C6   0.020
 V36  plan-1  C7   0.020
 V36  plan-1  CL4  0.020
 V36  plan-1  H2   0.020
 V36  plan-1  H3   0.020
 V36  plan-1  H5   0.020
 V36  plan-1  H6   0.020
 V36  plan-2  C8   0.020
 V36  plan-2  C9   0.020
 V36  plan-2  N    0.020
 V36  plan-2  O    0.020
 V36  plan-2  HN   0.020
 V36  plan-2  C    0.020

