# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:45:32 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)Nc1cccc(c1)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
 JW1  JW1  '{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid'  ligand  33  17  .  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_JW1
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
 JW1  C1   C  CR16  0  -0.337  -0.9123   1.8136  -0.2183
 JW1  C2   C  CR16  0  -0.222  -2.2123   2.3014  -0.2543
 JW1  C3   C  CR16  0  -0.338  -3.3031   1.4605  -0.1078
 JW1  C4   C  CR6   0  -0.071  -3.1110   0.0895   0.0839
 JW1  C5   C  CR16  0  -0.423  -1.8057  -0.3925   0.1176
 JW1  C6   C  CR6   0   0.397  -0.6993   0.4473  -0.0321
 JW1  B7   B  B     0   0.511  -4.3280  -0.8886   0.2627
 JW1  O8   O  OH1   0  -0.635  -5.5786  -0.3556   0.2082
 JW1  O9   O  OH1   0  -0.636  -4.0551  -2.2064   0.4642
 JW1  N10  N  NH1   0  -0.769   0.5554  -0.1627   0.0244
 JW1  C11  C  C     0   0.758   1.7847   0.3969  -0.1483
 JW1  O12  O  O2    0  -0.503   2.7054  -0.5528  -0.0216
 JW1  C13  C  CT    0   0.187   4.1300  -0.2981  -0.1679
 JW1  C14  C  CH3   0  -0.658   4.7478  -1.6669   0.0910
 JW1  C15  C  CH3   0  -0.669   4.4548   0.1569  -1.5854
 JW1  C16  C  CH3   0  -0.673   4.6225   0.6951   0.8778
 JW1  O17  O  O     0  -0.493   1.9958   1.5665  -0.3781
 JW1  H1   H  HCR6  0   0.279  -0.0871   2.4969  -0.3323
 JW1  H2   H  HCR6  0   0.254  -2.3645   3.3637  -0.3979
 JW1  H3   H  HCR6  0   0.248  -4.3025   1.8745  -0.1421
 JW1  H4   H  HCR6  0   0.264  -1.6333  -1.4534   0.2639
 JW1  H5   H  HOH1  0   0.484  -6.3053  -0.9758   0.3244
 JW1  H6   H  HOH1  0   0.484  -4.8175  -2.7816   0.5811
 JW1  H7   H  HNH1  0   0.412   0.5434  -1.1583   0.1880
 JW1  H8   H  HCH3  0   0.239   4.5205  -2.0238   1.0968
 JW1  H9   H  HCH3  0   0.238   4.3903  -2.4072  -0.6262
 JW1  H10  H  HCH3  0   0.232   5.8314  -1.6053  -0.0050
 JW1  H11  H  HCH3  0   0.236   5.5378   0.1909  -1.7094
 JW1  H12  H  HCH3  0   0.236   4.0601  -0.5455  -2.3213
 JW1  H13  H  HCH3  0   0.246   4.0656   1.1483  -1.8050
 JW1  H14  H  HCH3  0   0.236   5.7130   0.7052   0.8678
 JW1  H15  H  HCH3  0   0.247   4.2798   1.7097   0.6885
 JW1  H16  H  HCH3  0   0.237   4.3059   0.3983   1.8789

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
 JW1  C15  C13  single    1.524  0.020  1.524
 JW1  C13  C16  single    1.524  0.020  1.524
 JW1  C13  C14  single    1.524  0.020  1.524
 JW1  C13  O12  single    1.455  0.020  1.455
 JW1  O12  C11  single    1.329  0.020  1.329
 JW1  C11  O17  double    1.211  0.020  1.211
 JW1  C11  N10  single    1.362  0.020  1.362
 JW1  N10  C6   single    1.396  0.020  1.396
 JW1  C6   C5   aromatic  1.397  0.020  1.397
 JW1  C6   C1   aromatic  1.395  0.020  1.395
 JW1  C5   C4   aromatic  1.392  0.020  1.392
 JW1  C1   C2   aromatic  1.389  0.020  1.389
 JW1  O9   B7   single    1.361  0.020  1.361
 JW1  C4   B7   single    1.571  0.020  1.571
 JW1  C4   C3   aromatic  1.398  0.020  1.398
 JW1  C2   C3   aromatic  1.385  0.020  1.385
 JW1  B7   O8   single    1.361  0.020  1.361
 JW1  C1   H1   single    0.930  0.020  1.080
 JW1  C2   H2   single    0.930  0.020  1.080
 JW1  C3   H3   single    0.930  0.020  1.080
 JW1  C5   H4   single    0.930  0.020  1.080
 JW1  O8   H5   single    0.850  0.020  0.980
 JW1  O9   H6   single    0.850  0.020  0.980
 JW1  N10  H7   single    0.860  0.020  1.020
 JW1  C14  H8   single    0.970  0.020  1.090
 JW1  C14  H9   single    0.970  0.020  1.090
 JW1  C14  H10  single    0.970  0.020  1.090
 JW1  C15  H11  single    0.970  0.020  1.090
 JW1  C15  H12  single    0.970  0.020  1.090
 JW1  C15  H13  single    0.970  0.020  1.090
 JW1  C16  H14  single    0.970  0.020  1.090
 JW1  C16  H15  single    0.970  0.020  1.090
 JW1  C16  H16  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
 JW1  H1   C1   C6   121.21  3.000
 JW1  H1   C1   C2   119.43  3.000
 JW1  C6   C1   C2   119.36  3.000
 JW1  H2   C2   C3   119.94  3.000
 JW1  H2   C2   C1   118.66  3.000
 JW1  C3   C2   C1   121.40  3.000
 JW1  H3   C3   C4   120.43  3.000
 JW1  H3   C3   C2   119.44  3.000
 JW1  C4   C3   C2   120.12  3.000
 JW1  B7   C4   C5   120.53  3.000
 JW1  B7   C4   C3   121.31  3.000
 JW1  C5   C4   C3   118.16  3.000
 JW1  H4   C5   C6   118.46  3.000
 JW1  H4   C5   C4   119.40  3.000
 JW1  C6   C5   C4   122.13  3.000
 JW1  N10  C6   C5   116.40  3.000
 JW1  C5   C6   C1   118.82  3.000
 JW1  N10  C6   C1   124.78  3.000
 JW1  O9   B7   O8   124.72  3.000
 JW1  O8   B7   C4   117.61  3.000
 JW1  O9   B7   C4   117.67  3.000
 JW1  H5   O8   B7   115.90  3.000
 JW1  H6   O9   B7   115.98  3.000
 JW1  H7   N10  C11  115.90  3.000
 JW1  H7   N10  C6   115.27  3.000
 JW1  C11  N10  C6   128.80  3.000
 JW1  O17  C11  O12  126.01  3.000
 JW1  O17  C11  N10  125.34  3.000
 JW1  O12  C11  N10  108.65  3.000
 JW1  C13  O12  C11  122.95  3.000
 JW1  C16  C13  C15  112.01  3.000
 JW1  C16  C13  C14  109.75  3.000
 JW1  C15  C13  C14  109.87  3.000
 JW1  C14  C13  O12  102.87  3.000
 JW1  C16  C13  O12  111.20  3.000
 JW1  C15  C13  O12  110.77  3.000
 JW1  H10  C14  H9   107.84  3.000
 JW1  H10  C14  H8   107.87  3.000
 JW1  H9   C14  H8   108.40  3.000
 JW1  H10  C14  C13  109.72  3.000
 JW1  H9   C14  C13  111.41  3.000
 JW1  H8   C14  C13  111.46  3.000
 JW1  H13  C15  H12  108.73  3.000
 JW1  H13  C15  H11  107.70  3.000
 JW1  H12  C15  H11  107.61  3.000
 JW1  H13  C15  C13  112.57  3.000
 JW1  H12  C15  C13  110.98  3.000
 JW1  H11  C15  C13  109.07  3.000
 JW1  H16  C16  H15  108.78  3.000
 JW1  H16  C16  H14  107.52  3.000
 JW1  H15  C16  H14  107.74  3.000
 JW1  H16  C16  C13  111.01  3.000
 JW1  H15  C16  C13  112.76  3.000
 JW1  H14  C16  C13  108.84  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
 JW1  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 JW1  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 JW1  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 JW1  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 JW1  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 JW1  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 JW1  CONST_07  N10  C6   C1   C2    180.00   0.0  0
 JW1  CONST_08  B7   C4   C3   C2    180.00   0.0  0
 JW1  CONST_09  N10  C6   C5   C4    180.00   0.0  0
 JW1  CONST_10  B7   C4   C5   C6    180.00   0.0  0
 JW1  CONST_11  H4   C5   C6   C1    180.00   0.0  0
 JW1  CONST_12  H3   C3   C2   C1    180.00   0.0  0
 JW1  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 JW1  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 JW1  CONST_15  C11  N10  C6   C1      0.00   0.0  0
 JW1  CONST_16  C11  N10  C6   C5    180.00   0.0  0
 JW1  CONST_17  H7   N10  C6   C1    180.00   0.0  0
 JW1  CONST_18  O12  C11  N10  C6    180.00   0.0  0
 JW1  CONST_19  O17  C11  N10  C6      0.00   0.0  0
 JW1  Var_01    O9   B7   C4   C3   -179.06  30.0  2
 JW1  Var_02    C15  C13  O12  C11   -63.73  30.0  3
 JW1  Var_03    H11  C15  C13  O12  -171.33  30.0  3
 JW1  Var_04    H14  C16  C13  O12   168.64  30.0  3
 JW1  Var_05    H8   C14  C13  O12   -61.32  30.0  3

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
 JW1  plan-1  C1   0.020
 JW1  plan-1  C2   0.020
 JW1  plan-1  C3   0.020
 JW1  plan-1  C4   0.020
 JW1  plan-1  C5   0.020
 JW1  plan-1  C6   0.020
 JW1  plan-1  B7   0.020
 JW1  plan-1  N10  0.020
 JW1  plan-1  H1   0.020
 JW1  plan-1  H2   0.020
 JW1  plan-1  H3   0.020
 JW1  plan-1  H4   0.020
 JW1  plan-2  C6   0.020
 JW1  plan-2  N10  0.020
 JW1  plan-2  C11  0.020
 JW1  plan-2  H7   0.020
 JW1  plan-3  N10  0.020
 JW1  plan-3  C11  0.020
 JW1  plan-3  O12  0.020
 JW1  plan-3  O17  0.020

