# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 04:15:47 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc(\C=C\C(O)=O)cc1
#
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
 CVB  CVB  '(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid'  ligand  22  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CVB
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
 CVB  B     B  B      0   0.504   0.1880   0.0421   3.9254
 CVB  OB1   O  OH1    0  -0.636   1.4579   0.0440   4.4167
 CVB  OB2   O  OH1    0  -0.636  -0.9371   0.0433   4.6921
 CVB  CP1   C  CR6    0  -0.095   0.0079   0.0375   2.3677
 CVB  CP2   C  CR16   0  -0.306  -1.2596   0.0501   1.7817
 CVB  CP3   C  CR16   0  -0.291  -1.4190   0.0458   0.4047
 CVB  CP4   C  CR6    0   0.128  -0.3149   0.0281  -0.4510
 CVB  CX1   C  C1     0  -0.250  -0.5407   0.0238  -1.8969
 CVB  CX2   C  C1     0  -0.432   0.3866   0.0064  -2.8572
 CVB  CX3   C  C      0   0.402   0.0495   0.0036  -4.3312
 CVB  OX1   O  OC    -1  -0.616   1.0301  -0.0135  -5.1040
 CVB  OX2   O  O      0  -0.599  -1.1553   0.0173  -4.6538
 CVB  CP5   C  CR16   0  -0.298   0.9582   0.0157   0.1301
 CVB  CP6   C  CR16   0  -0.299   1.1103   0.0205   1.5046
 CVB  HO11  H  HOH1   0   0.483   1.5377   0.0453   5.3756
 CVB  HO21  H  HOH1   0   0.483  -0.7958   0.0497   5.6436
 CVB  HC21  H  HCR6   0   0.250  -2.1446   0.0638   2.4059
 CVB  HC31  H  HCR6   0   0.249  -2.4175   0.0564  -0.0173
 CVB  HX11  H  H      0   0.237  -1.5827   0.0362  -2.2039
 CVB  HX21  H  H      0   0.228   1.4433  -0.0066  -2.6061
 CVB  HC51  H  HCR6   0   0.245   1.8418   0.0015  -0.4963
 CVB  HC61  H  HCR6   0   0.250   2.1140   0.0097   1.9117

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
 CVB  B    OB1   single    1.362  0.020  1.362
 CVB  B    OB2   single    1.362  0.020  1.362
 CVB  B    CP1   single    1.568  0.020  1.568
 CVB  OB1  HO11  single    0.850  0.020  0.980
 CVB  OB2  HO21  single    0.850  0.020  0.980
 CVB  CP1  CP2   aromatic  1.396  0.020  1.396
 CVB  CP1  CP6   aromatic  1.400  0.020  1.400
 CVB  CP2  CP3   aromatic  1.386  0.020  1.386
 CVB  CP2  HC21  single    0.930  0.020  1.080
 CVB  CP3  CP4   aromatic  1.397  0.020  1.397
 CVB  CP3  HC31  single    0.930  0.020  1.080
 CVB  CP4  CX1   single    1.464  0.020  1.464
 CVB  CP4  CP5   aromatic  1.399  0.020  1.399
 CVB  CX1  CX2   double    1.335  0.020  1.335
 CVB  CX1  HX11  single    0.930  0.020  1.080
 CVB  CX2  CX3   single    1.512  0.020  1.512
 CVB  CX2  HX21  single    0.930  0.020  1.080
 CVB  CX3  OX1   deloc     1.249  0.020  1.249
 CVB  CX3  OX2   deloc     1.247  0.020  1.247
 CVB  CP5  CP6   aromatic  1.383  0.020  1.383
 CVB  CP5  HC51  single    0.930  0.020  1.080
 CVB  CP6  HC61  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
 CVB  CP1   B    OB2  117.68  3.000
 CVB  CP1   B    OB1  117.74  3.000
 CVB  OB2   B    OB1  124.58  3.000
 CVB  HO11  OB1  B    115.91  3.000
 CVB  HO21  OB2  B    115.82  3.000
 CVB  CP6   CP1  CP2  117.13  3.000
 CVB  CP6   CP1  B    121.47  3.000
 CVB  CP2   CP1  B    121.40  3.000
 CVB  HC21  CP2  CP3  118.59  3.000
 CVB  HC21  CP2  CP1  120.00  3.000
 CVB  CP3   CP2  CP1  121.41  3.000
 CVB  HC31  CP3  CP4  119.32  3.000
 CVB  HC31  CP3  CP2  119.51  3.000
 CVB  CP4   CP3  CP2  121.17  3.000
 CVB  CP5   CP4  CX1  123.40  3.000
 CVB  CP5   CP4  CP3  117.70  3.000
 CVB  CX1   CP4  CP3  118.90  3.000
 CVB  HX11  CX1  CX2  117.59  3.000
 CVB  HX11  CX1  CP4  115.28  3.000
 CVB  CX2   CX1  CP4  127.13  3.000
 CVB  HX21  CX2  CX3  116.24  3.000
 CVB  HX21  CX2  CX1  120.64  3.000
 CVB  CX3   CX2  CX1  123.12  3.000
 CVB  OX2   CX3  OX1  126.77  3.000
 CVB  OX2   CX3  CX2  117.87  3.000
 CVB  OX1   CX3  CX2  115.36  3.000
 CVB  HC51  CP5  CP6  119.02  3.000
 CVB  HC51  CP5  CP4  120.14  3.000
 CVB  CP6   CP5  CP4  120.84  3.000
 CVB  HC61  CP6  CP5  118.39  3.000
 CVB  HC61  CP6  CP1  119.87  3.000
 CVB  CP5   CP6  CP1  121.75  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
 CVB  CONST_01  CP4   CP3  CP2  CP1     0.00   0.0  0
 CVB  CONST_02  CP4   CP5  CP6  CP1     0.00   0.0  0
 CVB  CONST_03  CP5   CP6  CP1  CP2     0.00   0.0  0
 CVB  CONST_04  CP5   CP4  CP3  CP2     0.00   0.0  0
 CVB  CONST_05  CP6   CP1  CP2  CP3     0.00   0.0  0
 CVB  CONST_06  CP6   CP5  CP4  CP3     0.00   0.0  0
 CVB  CONST_07  CP3   CP2  CP1  B     180.00   0.0  0
 CVB  CONST_08  CP5   CP6  CP1  B     180.00   0.0  0
 CVB  CONST_09  CX1   CP4  CP3  CP2   180.00   0.0  0
 CVB  CONST_10  CP6   CP5  CP4  CX1   180.00   0.0  0
 CVB  CONST_11  HC31  CP3  CP2  CP1   180.00   0.0  0
 CVB  CONST_12  HC51  CP5  CP6  CP1   180.00   0.0  0
 CVB  CONST_13  HC61  CP6  CP1  CP2   180.00   0.0  0
 CVB  CONST_14  HC21  CP2  CP3  CP4   180.00   0.0  0
 CVB  Var_01    CP2   CP1  B    OB1  -179.29  30.0  2
 CVB  Var_02    CX2   CX1  CP4  CP3  -179.93  30.0  2
 CVB  Var_03    CX3   CX2  CX1  CP4  -179.99   0.0  2
 CVB  Var_04    OX1   CX3  CX2  CX1   179.99  30.0  2

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
 CVB  plan-1  B     0.020
 CVB  plan-1  CP1   0.020
 CVB  plan-1  CP2   0.020
 CVB  plan-1  CP3   0.020
 CVB  plan-1  CP4   0.020
 CVB  plan-1  CX1   0.020
 CVB  plan-1  CP5   0.020
 CVB  plan-1  CP6   0.020
 CVB  plan-1  HC21  0.020
 CVB  plan-1  HC31  0.020
 CVB  plan-1  HC51  0.020
 CVB  plan-1  HC61  0.020
 CVB  plan-2  CX2   0.020
 CVB  plan-2  CX3   0.020
 CVB  plan-2  OX1   0.020
 CVB  plan-2  OX2   0.020
 CVB  plan-3  CP4   0.020
 CVB  plan-3  CX1   0.020
 CVB  plan-3  CX2   0.020
 CVB  plan-3  CX3   0.020
 CVB  plan-3  HX11  0.020
 CVB  plan-3  HX21  0.020

