# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:48:49 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1cccc(c1)C(=O)NCc2occc2
#
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
 JW3  JW3  '(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid'  ligand  30  18  .  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_JW3
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
 JW3  O19  O  O     0  -0.610  -0.4549  -1.6953   0.7069
 JW3  C10  C  C     0   0.572  -0.3982  -0.7742  -0.0955
 JW3  C6   C  CR6   0  -0.009   0.7955   0.1240  -0.1590
 JW3  C5   C  CR16  0  -0.307   2.0331  -0.3973   0.2089
 JW3  C4   C  CR6   0  -0.103   3.1911   0.3788   0.1828
 JW3  B7   B  B     0   0.608   4.5854  -0.2337   0.5717
 JW3  O9   O  OH1   0  -0.670   4.6119  -1.5302   0.9816
 JW3  O8   O  OH1   0  -0.650   5.6745   0.5739   0.4695
 JW3  C3   C  CR16  0  -0.297   3.0713   1.7180  -0.1995
 JW3  C2   C  CR16  0  -0.219   1.8417   2.2586  -0.5444
 JW3  C1   C  CR16  0  -0.285   0.7050   1.4635  -0.5311
 JW3  N11  N  NH1   0  -0.659  -1.3712  -0.5118  -0.9864
 JW3  C12  C  CH2   0  -0.416  -2.6357  -1.2138  -1.0219
 JW3  C13  C  CR5   0   0.364  -3.7311  -0.4543  -0.3623
 JW3  O18  O  O     0  -0.376  -3.6349  -0.2373   0.9675
 JW3  C15  C  CR15  0   0.014  -4.7129   0.4826   1.3445
 JW3  C16  C  CR15  0  -0.327  -5.5071   0.7311   0.2785
 JW3  C17  C  CR15  0  -0.394  -4.8619   0.1190  -0.8405
 JW3  H1   H  HCR6  0   0.258   2.0894  -1.4356   0.5098
 JW3  H2   H  HOH1  0   0.489   5.4778  -1.8838   1.2084
 JW3  H3   H  HOH1  0   0.477   6.5169   0.1803   0.7164
 JW3  H4   H  HCR6  0   0.246   3.9466   2.3547  -0.2245
 JW3  H5   H  HCR6  0   0.269   1.7643   3.3018  -0.8209
 JW3  H6   H  HCR6  0   0.244  -0.2489   1.9091  -0.7862
 JW3  H7   H  HCH2  0   0.295  -2.9159  -1.3844  -2.0611
 JW3  H8   H  HCR5  0   0.281  -4.7814   0.7406   2.3889
 JW3  H9   H  HCR5  0   0.251  -6.4329   1.2830   0.2830
 JW3  H10  H  HCR5  0   0.260  -5.1935   0.1110  -1.8665
 JW3  H11  H  HNH1  0   0.387  -1.2411   0.2247  -1.6599
 JW3  H12  H  HCH2  0   0.308  -2.5039  -2.1930  -0.5609

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
 JW3  C16  C15  aromatic  1.352  0.020  1.352
 JW3  C16  C17  aromatic  1.429  0.020  1.429
 JW3  C15  O18  aromatic  1.350  0.020  1.350
 JW3  C17  C13  aromatic  1.355  0.020  1.355
 JW3  O18  C13  aromatic  1.351  0.020  1.351
 JW3  C13  C12  single    1.487  0.020  1.487
 JW3  C12  N11  single    1.447  0.020  1.447
 JW3  N11  C10  single    1.345  0.020  1.345
 JW3  O19  C10  double    1.223  0.020  1.223
 JW3  C10  C6   single    1.495  0.020  1.495
 JW3  C6   C5   aromatic  1.392  0.020  1.392
 JW3  C6   C1   aromatic  1.393  0.020  1.393
 JW3  C5   C4   aromatic  1.394  0.020  1.394
 JW3  C1   C2   aromatic  1.387  0.020  1.387
 JW3  O8   B7   single    1.360  0.020  1.360
 JW3  C4   B7   single    1.572  0.020  1.572
 JW3  C4   C3   aromatic  1.398  0.020  1.398
 JW3  C2   C3   aromatic  1.387  0.020  1.387
 JW3  B7   O9   single    1.360  0.020  1.360
 JW3  C5   H1   single    0.930  0.020  1.080
 JW3  O9   H2   single    0.850  0.020  0.980
 JW3  O8   H3   single    0.850  0.020  0.980
 JW3  C3   H4   single    0.930  0.020  1.080
 JW3  C2   H5   single    0.930  0.020  1.080
 JW3  C1   H6   single    0.930  0.020  1.080
 JW3  C12  H7   single    0.970  0.020  1.090
 JW3  C15  H8   single    0.930  0.020  1.080
 JW3  C16  H9   single    0.930  0.020  1.080
 JW3  C17  H10  single    0.930  0.020  1.080
 JW3  N11  H11  single    0.860  0.020  1.020
 JW3  C12  H12  single    0.970  0.020  1.090

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
 JW3  N11  C10  C6   115.60  3.000
 JW3  C6   C10  O19  121.15  3.000
 JW3  N11  C10  O19  123.23  3.000
 JW3  C1   C6   C5   119.23  3.000
 JW3  C1   C6   C10  122.48  3.000
 JW3  C5   C6   C10  118.26  3.000
 JW3  H1   C5   C4   119.73  3.000
 JW3  H1   C5   C6   118.61  3.000
 JW3  C4   C5   C6   121.66  3.000
 JW3  C3   C4   B7   121.14  3.000
 JW3  C3   C4   C5   117.85  3.000
 JW3  B7   C4   C5   121.01  3.000
 JW3  O8   B7   O9   124.97  3.000
 JW3  O9   B7   C4   117.61  3.000
 JW3  O8   B7   C4   117.42  3.000
 JW3  H2   O9   B7   116.03  3.000
 JW3  H3   O8   B7   116.05  3.000
 JW3  H4   C3   C2   118.81  3.000
 JW3  H4   C3   C4   120.03  3.000
 JW3  C2   C3   C4   121.16  3.000
 JW3  H5   C2   C1   119.77  3.000
 JW3  H5   C2   C3   120.18  3.000
 JW3  C1   C2   C3   120.05  3.000
 JW3  H6   C1   C2   118.92  3.000
 JW3  H6   C1   C6   121.03  3.000
 JW3  C2   C1   C6   120.02  3.000
 JW3  H11  N11  C12  116.85  3.000
 JW3  H11  N11  C10  119.51  3.000
 JW3  C12  N11  C10  123.63  3.000
 JW3  H12  C12  H7   107.08  3.000
 JW3  H12  C12  C13  111.11  3.000
 JW3  H7   C12  C13  108.27  3.000
 JW3  H12  C12  N11  108.65  3.000
 JW3  H7   C12  N11  108.91  3.000
 JW3  C13  C12  N11  112.65  3.000
 JW3  C17  C13  O18  109.81  3.000
 JW3  O18  C13  C12  117.79  3.000
 JW3  C17  C13  C12  132.39  3.000
 JW3  C15  O18  C13  107.68  3.000
 JW3  H8   C15  C16  133.03  3.000
 JW3  H8   C15  O18  116.68  3.000
 JW3  C16  C15  O18  110.29  3.000
 JW3  H9   C16  C17  127.61  3.000
 JW3  H9   C16  C15  126.53  3.000
 JW3  C17  C16  C15  105.86  3.000
 JW3  H10  C17  C16  127.53  3.000
 JW3  H10  C17  C13  126.11  3.000
 JW3  C16  C17  C13  106.35  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
 JW3  CONST_01  C3   C4   C5   C6     0.00   0.0  0
 JW3  CONST_02  C3   C2   C1   C6     0.00   0.0  0
 JW3  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 JW3  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 JW3  CONST_05  C1   C6   C5   C4     0.00   0.0  0
 JW3  CONST_06  C1   C2   C3   C4     0.00   0.0  0
 JW3  CONST_07  C15  C16  C17  C13    0.00   0.0  0
 JW3  CONST_08  C16  C15  O18  C13    0.00   0.0  0
 JW3  CONST_09  C17  C16  C15  O18    0.00   0.0  0
 JW3  CONST_10  C16  C17  C13  O18    0.00   0.0  0
 JW3  CONST_11  C17  C13  O18  C15    0.00   0.0  0
 JW3  CONST_12  C4   C5   C6   C10  180.00   0.0  0
 JW3  CONST_13  C2   C1   C6   C10  180.00   0.0  0
 JW3  CONST_14  B7   C4   C5   C6   180.00   0.0  0
 JW3  CONST_15  C2   C3   C4   B7   180.00   0.0  0
 JW3  CONST_16  C16  C17  C13  C12  180.00   0.0  0
 JW3  CONST_17  C15  O18  C13  C12  180.00   0.0  0
 JW3  CONST_18  H5   C2   C1   C6   180.00   0.0  0
 JW3  CONST_19  H6   C1   C6   C5   180.00   0.0  0
 JW3  CONST_20  H4   C3   C4   C5   180.00   0.0  0
 JW3  CONST_21  H1   C5   C4   C3   180.00   0.0  0
 JW3  CONST_22  H9   C16  C17  C13  180.00   0.0  0
 JW3  CONST_23  H8   C15  O18  C13  180.00   0.0  0
 JW3  CONST_24  H10  C17  C13  O18  180.00   0.0  0
 JW3  CONST_25  C12  N11  C10  C6   180.00   0.0  0
 JW3  CONST_26  H11  N11  C10  C6     0.00   0.0  0
 JW3  CONST_27  C12  N11  C10  O19    0.00   0.0  0
 JW3  Var_01    C5   C6   C10  O19   29.03  30.0  2
 JW3  Var_02    O8   B7   C4   C5   177.45  30.0  2
 JW3  Var_03    C17  C13  C12  N11  113.63  30.0  2
 JW3  Var_04    C13  C12  N11  C10   99.40  30.0  1

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
 JW3  plan-1  C12  0.020
 JW3  plan-1  C13  0.020
 JW3  plan-1  O18  0.020
 JW3  plan-1  C15  0.020
 JW3  plan-1  C16  0.020
 JW3  plan-1  C17  0.020
 JW3  plan-1  H8   0.020
 JW3  plan-1  H9   0.020
 JW3  plan-1  H10  0.020
 JW3  plan-2  C10  0.020
 JW3  plan-2  C6   0.020
 JW3  plan-2  C5   0.020
 JW3  plan-2  C4   0.020
 JW3  plan-2  B7   0.020
 JW3  plan-2  C3   0.020
 JW3  plan-2  C2   0.020
 JW3  plan-2  C1   0.020
 JW3  plan-2  H1   0.020
 JW3  plan-2  H4   0.020
 JW3  plan-2  H5   0.020
 JW3  plan-2  H6   0.020
 JW3  plan-3  O19  0.020
 JW3  plan-3  C10  0.020
 JW3  plan-3  C6   0.020
 JW3  plan-3  N11  0.020
 JW3  plan-3  C12  0.020
 JW3  plan-3  H11  0.020

