# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:58:29 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: [(1S)-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
 V35  V35  '[(1S)-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_V35
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
 V35  C1    C   CR6    0   0.142   0.7498   0.4065  -0.7695
 V35  C2    C   CR16   0  -0.327   1.8111  -0.4273  -1.1069
 V35  C3    C   CR16   0  -0.347   3.1166  -0.1194  -0.7493
 V35  C4    C   CR6    0  -0.171   3.3631   1.0395  -0.0309
 V35  C5    C   CR16   0  -0.308   2.3288   1.8904   0.3269
 V35  C6    C   CR16   0  -0.278   1.0336   1.5660  -0.0482
 V35  C7    C   CH2    0  -0.508  -0.6678   0.1075  -1.1610
 V35  C8    C   CH1    0  -0.249  -1.5647  -0.2884   0.0364
 V35  C9    C   CH3    0  -0.752  -4.8571   1.5796  -0.3713
 V35  N     N   NH1    0  -0.619  -2.9331   0.1354  -0.2060
 V35  O     O   O      0  -0.502  -2.6826   2.3306   0.2748
 V35  B     B   B     -1   0.511  -1.5854  -1.9147   0.3679
 V35  CL4   CL  CL     0  -0.051   4.9938   1.4358   0.4242
 V35  H2    H   HCR6   0   0.294   1.6161  -1.3370  -1.6586
 V35  H3    H   HCR6   0   0.264   3.9296  -0.7780  -1.0252
 V35  H5    H   HCR6   0   0.264   2.5281   2.7952   0.8856
 V35  H6    H   HCR6   0   0.312   0.2202   2.2298   0.2231
 V35  H71   H   HCH2   0   0.252  -1.0714   1.0066  -1.6369
 V35  H72   H   HCH2   0   0.206  -0.6788  -0.6713  -1.9300
 V35  H8    H   HCH1   0   0.167  -1.2078   0.2788   0.9047
 V35  H91   H   HCH3   0   0.225  -5.3621   0.6725  -0.6997
 V35  H92   H   HCH3   0   0.254  -5.3619   1.9450   0.5238
 V35  H93   H   HCH3   0   0.242  -4.9782   2.3404  -1.1426
 V35  HN    H   HNH1   0   0.385  -3.5720  -0.5790  -0.5173
 V35  HOB1  H   H      0   0.419  -0.1530  -3.2886   0.6019
 V35  HOB2  H   H      0   0.386  -1.9638  -1.6009   2.3058
 V35  HOB3  H   H      0   0.381  -1.9790  -2.5309  -1.5067
 V35  C     C   C      0   0.513  -3.3863   1.3835  -0.0763
 V35  O1B   O   OB     0  -0.740  -0.1815  -2.3499   0.3937
 V35  O2B   O   OB     0  -0.672  -2.2962  -2.1912   1.6262
 V35  O3B   O   OB     0  -0.697  -2.3855  -2.6394  -0.6438

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
 V35  C1   C2    aromatic  1.391  0.020  1.391
 V35  C1   C6    aromatic  1.395  0.020  1.395
 V35  C1   C7    single    1.501  0.020  1.501
 V35  C2   C3    aromatic  1.388  0.020  1.388
 V35  C2   H2    single    0.930  0.020  1.080
 V35  C3   C4    aromatic  1.386  0.020  1.386
 V35  C3   H3    single    0.930  0.020  1.080
 V35  C4   C5    aromatic  1.386  0.020  1.386
 V35  C4   CL4   single    1.739  0.020  1.739
 V35  C5   C6    aromatic  1.387  0.020  1.387
 V35  C5   H5    single    0.930  0.020  1.080
 V35  C6   H6    single    0.930  0.020  1.080
 V35  C7   C8    single    1.548  0.020  1.548
 V35  C7   H71   single    0.970  0.020  1.090
 V35  C7   H72   single    0.970  0.020  1.090
 V35  C8   N     single    1.453  0.020  1.453
 V35  C8   B     single    1.660  0.020  1.660
 V35  C8   H8    single    0.970  0.020  1.090
 V35  C9   C     single    1.513  0.020  1.513
 V35  C9   H91   single    0.970  0.020  1.090
 V35  C9   H92   single    0.970  0.020  1.090
 V35  C9   H93   single    0.970  0.020  1.090
 V35  C    N     single    1.334  0.020  1.334
 V35  C    O     double    1.231  0.020  1.231
 V35  N    HN    single    0.860  0.020  1.020
 V35  O1B  B     single    1.470  0.020  1.470
 V35  O1B  HOB1  single    0.850  0.020  0.980
 V35  O2B  B     single    1.471  0.020  1.471
 V35  O2B  HOB2  single    0.850  0.020  0.980
 V35  O3B  B     single    1.479  0.020  1.479
 V35  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
 V35  C7    C1   C6   119.52  3.000
 V35  C7    C1   C2   122.55  3.000
 V35  C6    C1   C2   117.94  3.000
 V35  H2    C2   C3   119.17  3.000
 V35  H2    C2   C1   119.36  3.000
 V35  C3    C2   C1   121.47  3.000
 V35  H3    C3   C4   120.51  3.000
 V35  H3    C3   C2   120.39  3.000
 V35  C4    C3   C2   119.10  3.000
 V35  CL4   C4   C5   119.49  3.000
 V35  CL4   C4   C3   119.55  3.000
 V35  C5    C4   C3   120.96  3.000
 V35  H5    C5   C6   120.48  3.000
 V35  H5    C5   C4   120.61  3.000
 V35  C6    C5   C4   118.91  3.000
 V35  H6    C6   C5   119.32  3.000
 V35  H6    C6   C1   119.06  3.000
 V35  C5    C6   C1   121.62  3.000
 V35  H72   C7   H71  105.98  3.000
 V35  H72   C7   C8   110.84  3.000
 V35  H71   C7   C8   109.44  3.000
 V35  H72   C7   C1   109.54  3.000
 V35  H71   C7   C1   107.35  3.000
 V35  C8    C7   C1   113.37  3.000
 V35  H8    C8   B    110.65  3.000
 V35  H8    C8   N    106.72  3.000
 V35  B     C8   N    107.90  3.000
 V35  H8    C8   C7   106.95  3.000
 V35  B     C8   C7   114.36  3.000
 V35  N     C8   C7   110.01  3.000
 V35  H93   C9   H92  107.19  3.000
 V35  H93   C9   H91  108.45  3.000
 V35  H92   C9   H91  108.17  3.000
 V35  H93   C9   C    109.66  3.000
 V35  H92   C9   C    109.48  3.000
 V35  H91   C9   C    113.68  3.000
 V35  HN    N    C    118.55  3.000
 V35  HN    N    C8   116.22  3.000
 V35  C     N    C8   125.21  3.000
 V35  O3B   B    O2B  103.38  3.000
 V35  O3B   B    O1B  112.55  3.000
 V35  O2B   B    O1B  113.00  3.000
 V35  O3B   B    C8   110.49  3.000
 V35  O2B   B    C8   111.16  3.000
 V35  O1B   B    C8   106.36  3.000
 V35  O     C    N    123.59  3.000
 V35  O     C    C9   120.77  3.000
 V35  N     C    C9   115.63  3.000
 V35  HOB1  O1B  B    108.72  3.000
 V35  HOB2  O2B  B    108.82  3.000
 V35  HOB3  O3B  B    109.29  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
 V35  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 V35  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 V35  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 V35  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 V35  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 V35  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 V35  CONST_07  CL4  C4  C3  C2  180.00   0.0  0
 V35  CONST_08  C7   C1  C2  C3  180.00   0.0  0
 V35  CONST_09  C7   C1  C6  C5  180.00   0.0  0
 V35  CONST_10  CL4  C4  C5  C6  180.00   0.0  0
 V35  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 V35  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 V35  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 V35  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 V35  CONST_15  C9   C   N   C8  180.00   0.0  0
 V35  CONST_16  O    C   N   C8    0.00   0.0  0
 V35  CONST_17  HN   N   C   C9    0.00   0.0  0
 V35  Var_01    C8   C7  C1  C2  109.88  30.0  2
 V35  Var_02    H91  C9  C   N    -2.54  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
 V35  chir_01  C8  C7  N  B  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
 V35  plan-1  C1   0.020
 V35  plan-1  C2   0.020
 V35  plan-1  C3   0.020
 V35  plan-1  C4   0.020
 V35  plan-1  C5   0.020
 V35  plan-1  C6   0.020
 V35  plan-1  C7   0.020
 V35  plan-1  CL4  0.020
 V35  plan-1  H2   0.020
 V35  plan-1  H3   0.020
 V35  plan-1  H5   0.020
 V35  plan-1  H6   0.020
 V35  plan-2  C8   0.020
 V35  plan-2  C9   0.020
 V35  plan-2  N    0.020
 V35  plan-2  O    0.020
 V35  plan-2  HN   0.020
 V35  plan-2  C    0.020

