# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:00:01 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 3-[(2R)-2-(acetylamino)-2-(dihydroxyboranyl)ethyl]-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1cccc(C(O)=O)c1O)B(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
 BJH  BJH  '3-[(2R)-2-(acetylamino)-2-(dihydroxyboranyl)ethyl]-2-hydroxybenzoic acid'  L-peptide  33  19  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJH
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
 BJH  C2    C  CH2   0  -0.561   0.6910  -1.2754   0.8855
 BJH  C1    C  CH1   0  -0.230   0.3875  -0.1237   1.8589
 BJH  N1    N  NH1   0  -0.646   0.3067  -0.6508   3.2082
 BJH  C3    C  C     0   0.546  -0.1593   0.1028   4.2095
 BJH  C4    C  CH3   0  -0.770  -0.1305  -0.5132   5.5830
 BJH  O2    O  O     0  -0.512  -0.5897   1.2373   4.0115
 BJH  C11   C  C     0   0.591  -0.6549   0.1059  -3.7400
 BJH  O3    O  OH1   0  -0.582  -0.2322   0.5638  -4.9008
 BJH  O4    O  O     0  -0.486  -1.8320  -0.1471  -3.5302
 BJH  B     B  B     0   0.520  -0.9704   0.6353   1.4866
 BJH  OB1   O  OH1   0  -0.627  -2.1455   0.0096   1.7630
 BJH  C6    C  CR16  0  -0.284   2.3445  -0.4353  -0.7987
 BJH  C5    C  CR6   0   0.014   1.0367  -0.7649  -0.4864
 BJH  C7    C  CR16  0  -0.258   2.7043   0.0707  -2.0458
 BJH  C10   C  CR6   0   0.359   0.0500  -0.5817  -1.4673
 BJH  C8    C  CR16  0  -0.275   1.7337   0.2492  -3.0062
 BJH  C9    C  CR6   0  -0.219   0.3991  -0.0724  -2.7344
 BJH  OB2   O  OH1   0  -0.619  -0.9801   1.8151   0.7994
 BJH  O5    O  OH1   0  -0.622  -1.2007  -0.9054  -1.1464
 BJH  H21   H  HCH2  0   0.258   1.5510  -1.8350   1.2651
 BJH  H22   H  HCH2  0   0.265  -0.1464  -1.9739   0.8496
 BJH  H1    H  HCH1  0   0.244   1.2371   0.5723   1.8011
 BJH  HN1   H  HNH1  0   0.396   0.7451  -1.5333   3.4197
 BJH  H41   H  HCH3  0   0.265  -1.1343  -0.5004   6.0071
 BJH  H42   H  HCH3  0   0.249   0.2330  -1.5390   5.5868
 BJH  H43   H  HCH3  0   0.266   0.5071   0.0817   6.2370
 BJH  HO3   H  HOH1  0   0.493  -0.9768   0.6628  -5.5135
 BJH  HOB1  H  HOH1  0   0.480  -2.9171   0.4886   1.4449
 BJH  H6    H  HCR6  0   0.261   3.1095  -0.5788  -0.0440
 BJH  H7    H  HCR6  0   0.261   3.7354   0.3155  -2.2590
 BJH  H8    H  HCR6  0   0.271   2.0093   0.6406  -3.9754
 BJH  HOB2  H  HOH1  0   0.472  -0.0989   2.1671   0.6474
 BJH  HO5   H  HOH1  0   0.478  -1.7785  -0.7054  -1.9140

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
 BJH  C2   C1    single    1.538  0.020  1.538
 BJH  C2   C5    single    1.504  0.020  1.504
 BJH  C2   H21   single    0.970  0.020  1.090
 BJH  C2   H22   single    0.970  0.020  1.090
 BJH  C1   N1    single    1.451  0.020  1.451
 BJH  C1   B     single    1.600  0.020  1.600
 BJH  C1   H1    single    0.970  0.020  1.090
 BJH  N1   C3    single    1.337  0.020  1.337
 BJH  N1   HN1   single    0.860  0.020  1.020
 BJH  C3   C4    single    1.506  0.020  1.506
 BJH  C3   O2    double    1.229  0.020  1.229
 BJH  C4   H41   single    0.970  0.020  1.090
 BJH  C4   H42   single    0.970  0.020  1.090
 BJH  C4   H43   single    0.970  0.020  1.090
 BJH  C11  O3    single    1.317  0.020  1.317
 BJH  C11  O4    double    1.222  0.020  1.222
 BJH  C11  C9    single    1.468  0.020  1.468
 BJH  O3   HO3   single    0.850  0.020  0.980
 BJH  B    OB1   single    1.360  0.020  1.360
 BJH  B    OB2   single    1.365  0.020  1.365
 BJH  OB1  HOB1  single    0.850  0.020  0.980
 BJH  C6   C5    aromatic  1.384  0.020  1.384
 BJH  C6   C7    aromatic  1.393  0.020  1.393
 BJH  C6   H6    single    0.930  0.020  1.080
 BJH  C5   C10   aromatic  1.403  0.020  1.403
 BJH  C7   C8    aromatic  1.377  0.020  1.377
 BJH  C7   H7    single    0.930  0.020  1.080
 BJH  C10  C9    aromatic  1.410  0.020  1.410
 BJH  C10  O5    single    1.331  0.020  1.331
 BJH  C8   C9    aromatic  1.399  0.020  1.399
 BJH  C8   H8    single    0.930  0.020  1.080
 BJH  OB2  HOB2  single    0.850  0.020  0.980
 BJH  O5   HO5   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
 BJH  H22   C2   H21  106.69  3.000
 BJH  H22   C2   C5   111.33  3.000
 BJH  H21   C2   C5   108.03  3.000
 BJH  H22   C2   C1   110.41  3.000
 BJH  H21   C2   C1   108.57  3.000
 BJH  C5    C2   C1   111.62  3.000
 BJH  H1    C1   B    110.08  3.000
 BJH  H1    C1   N1   108.77  3.000
 BJH  B     C1   N1   109.97  3.000
 BJH  H1    C1   C2   106.75  3.000
 BJH  B     C1   C2   112.05  3.000
 BJH  N1    C1   C2   109.12  3.000
 BJH  HN1   N1   C3   119.21  3.000
 BJH  HN1   N1   C1   119.28  3.000
 BJH  C3    N1   C1   120.74  3.000
 BJH  O2    C3   C4   122.09  3.000
 BJH  O2    C3   N1   121.43  3.000
 BJH  C4    C3   N1   116.48  3.000
 BJH  H43   C4   H42  108.48  3.000
 BJH  H43   C4   H41  107.39  3.000
 BJH  H42   C4   H41  108.50  3.000
 BJH  H43   C4   C3   109.59  3.000
 BJH  H42   C4   C3   113.28  3.000
 BJH  H41   C4   C3   109.42  3.000
 BJH  C9    C11  O4   123.29  3.000
 BJH  C9    C11  O3   114.55  3.000
 BJH  O4    C11  O3   122.15  3.000
 BJH  HO3   O3   C11  110.24  3.000
 BJH  OB2   B    OB1  119.59  3.000
 BJH  OB2   B    C1   122.22  3.000
 BJH  OB1   B    C1   117.90  3.000
 BJH  HOB1  OB1  B    113.38  3.000
 BJH  H6    C6   C7   119.28  3.000
 BJH  H6    C6   C5   118.55  3.000
 BJH  C7    C6   C5   122.17  3.000
 BJH  C10   C5   C6   118.38  3.000
 BJH  C10   C5   C2   121.35  3.000
 BJH  C6    C5   C2   120.25  3.000
 BJH  H7    C7   C8   120.36  3.000
 BJH  H7    C7   C6   120.34  3.000
 BJH  C8    C7   C6   119.30  3.000
 BJH  O5    C10  C9   122.50  3.000
 BJH  O5    C10  C5   117.41  3.000
 BJH  C9    C10  C5   120.09  3.000
 BJH  H8    C8   C9   120.04  3.000
 BJH  H8    C8   C7   119.50  3.000
 BJH  C9    C8   C7   120.46  3.000
 BJH  C8    C9   C10  119.59  3.000
 BJH  C8    C9   C11  121.59  3.000
 BJH  C10   C9   C11  118.82  3.000
 BJH  HOB2  OB2  B    112.93  3.000
 BJH  HO5   O5   C10  108.37  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
 BJH  CONST_01  C9   C10  C5   C6      0.00   0.0  0
 BJH  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 BJH  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 BJH  CONST_04  C8   C9   C10  C5      0.00   0.0  0
 BJH  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 BJH  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 BJH  CONST_07  C7   C6   C5   C2    180.00   0.0  0
 BJH  CONST_08  C9   C10  C5   C2    180.00   0.0  0
 BJH  CONST_09  C5   C10  C9   C11   180.00   0.0  0
 BJH  CONST_10  C7   C8   C9   C11   180.00   0.0  0
 BJH  CONST_11  O5   C10  C5   C6    180.00   0.0  0
 BJH  CONST_12  O5   C10  C9   C8    180.00   0.0  0
 BJH  CONST_13  H8   C8   C7   C6    180.00   0.0  0
 BJH  CONST_14  H7   C7   C6   C5    180.00   0.0  0
 BJH  CONST_15  H6   C6   C5   C10   180.00   0.0  0
 BJH  CONST_16  HO3  O3   C11  C9    180.00   0.0  0
 BJH  CONST_17  C4   C3   N1   C1    180.00   0.0  0
 BJH  CONST_18  O2   C3   N1   C1      0.00   0.0  0
 BJH  CONST_19  HN1  N1   C3   C4      0.00   0.0  0
 BJH  Var_01    C6   C5   C2   C1     87.52  30.0  2
 BJH  Var_02    C10  C9   C11  O3   -178.84  30.0  2
 BJH  Var_03    H41  C4   C3   N1   -123.90  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
 BJH  chir_01  C1  C2  N1  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
 BJH  plan-1  C2   0.020
 BJH  plan-1  C11  0.020
 BJH  plan-1  C6   0.020
 BJH  plan-1  C5   0.020
 BJH  plan-1  C7   0.020
 BJH  plan-1  C10  0.020
 BJH  plan-1  C8   0.020
 BJH  plan-1  C9   0.020
 BJH  plan-1  O5   0.020
 BJH  plan-1  H6   0.020
 BJH  plan-1  H7   0.020
 BJH  plan-1  H8   0.020
 BJH  plan-2  C1   0.020
 BJH  plan-2  N1   0.020
 BJH  plan-2  C3   0.020
 BJH  plan-2  C4   0.020
 BJH  plan-2  O2   0.020
 BJH  plan-2  HN1  0.020
 BJH  plan-3  C11  0.020
 BJH  plan-3  O3   0.020
 BJH  plan-3  O4   0.020
 BJH  plan-3  C9   0.020
 BJH  plan-3  HO3  0.020

