# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:57:39 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2-phenylethanoylamino)methylboronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CNC(=O)Cc1ccccc1
#
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
 FP5  FP5  '(2-phenylethanoylamino)methylboronic acid'  ligand  26  14  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FP5
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
 FP5  O6    O  O     0  -0.503   0.7777   0.9786   0.8240
 FP5  C5    C  C     0   0.581   0.6354   1.0903  -0.3907
 FP5  N4    N  NH1   0  -0.622   1.6519   0.9177  -1.2356
 FP5  C3    C  CH2   0  -0.503   2.9791   0.6261  -0.7321
 FP5  B     B  B     0   0.517   2.9212  -0.3871   0.4958
 FP5  C7    C  CH2   0  -0.664  -0.7070   1.4332  -1.0077
 FP5  CG    C  CR6   0   0.137  -1.7811   0.5225  -0.4825
 FP5  CD2   C  CR16  0  -0.303  -2.4940   0.8456   0.6684
 FP5  CE2   C  CR16  0  -0.244  -3.4600  -0.0176   1.1681
 FP5  CZ    C  CR16  0  -0.270  -3.7219  -1.2201   0.5242
 FP5  CE1   C  CR16  0  -0.242  -3.0154  -1.5506  -0.6249
 FP5  CD1   C  CR16  0  -0.289  -2.0520  -0.6838  -1.1230
 FP5  O1    O  OH1   0  -0.629   2.2585  -1.5635   0.2963
 FP5  O2    O  OH1   0  -0.630   3.6788  -0.0964   1.5943
 FP5  H4    H  HNH1  0   0.400   1.5121   1.0609  -2.2216
 FP5  H71C  H  HCH2  0   0.290  -0.9292   2.4715  -0.7483
 FP5  H72C  H  HCH2  0   0.274  -0.6603   1.3813  -2.0969
 FP5  H31C  H  HCH2  0   0.246   3.5507   0.1740  -1.5459
 FP5  H32C  H  HCH2  0   0.236   3.5003   1.5515  -0.4658
 FP5  HD2   H  HCR6  0   0.248  -2.2992   1.7838   1.1734
 FP5  HD1   H  HCR6  0   0.249  -1.5089  -0.9474  -2.0233
 FP5  HE2   H  HCR6  0   0.254  -4.0084   0.2494   2.0625
 FP5  HZ    H  HCR6  0   0.255  -4.4745  -1.8931   0.9143
 FP5  HE1   H  HCR6  0   0.255  -3.2155  -2.4841  -1.1353
 FP5  HB1   H  HOH1  0   0.476   2.2545  -2.1705   1.0421
 FP5  HB2   H  HOH1  0   0.480   3.6814  -0.7664   2.2847

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
 FP5  O6   C5    double    1.228  0.020  1.228
 FP5  C5   N4    single    1.333  0.020  1.333
 FP5  C5   C7    single    1.517  0.020  1.517
 FP5  N4   C3    single    1.449  0.020  1.449
 FP5  C3   B     single    1.593  0.020  1.593
 FP5  B    O1    single    1.365  0.020  1.365
 FP5  B    O2    single    1.366  0.020  1.366
 FP5  C7   CG    single    1.503  0.020  1.503
 FP5  CG   CD2   aromatic  1.392  0.020  1.392
 FP5  CG   CD1   aromatic  1.392  0.020  1.392
 FP5  CD2  CE2   aromatic  1.389  0.020  1.389
 FP5  CE2  CZ    aromatic  1.389  0.020  1.389
 FP5  CZ   CE1   aromatic  1.389  0.020  1.389
 FP5  CE1  CD1   aromatic  1.388  0.020  1.388
 FP5  N4   H4    single    0.860  0.020  1.020
 FP5  C7   H71C  single    0.970  0.020  1.090
 FP5  C7   H72C  single    0.970  0.020  1.090
 FP5  C3   H31C  single    0.970  0.020  1.090
 FP5  C3   H32C  single    0.970  0.020  1.090
 FP5  CD2  HD2   single    0.930  0.020  1.080
 FP5  CD1  HD1   single    0.930  0.020  1.080
 FP5  CE2  HE2   single    0.930  0.020  1.080
 FP5  CZ   HZ    single    0.930  0.020  1.080
 FP5  CE1  HE1   single    0.930  0.020  1.080
 FP5  O1   HB1   single    0.850  0.020  0.980
 FP5  O2   HB2   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
 FP5  C7    C5   N4    116.51  3.000
 FP5  C7    C5   O6    121.70  3.000
 FP5  N4    C5   O6    121.79  3.000
 FP5  H4    N4   C3    119.76  3.000
 FP5  H4    N4   C5    119.79  3.000
 FP5  C3    N4   C5    120.28  3.000
 FP5  H32C  C3   H31C  106.37  3.000
 FP5  H32C  C3   B     111.56  3.000
 FP5  H31C  C3   B     109.28  3.000
 FP5  H32C  C3   N4    110.51  3.000
 FP5  H31C  C3   N4    107.67  3.000
 FP5  B     C3   N4    111.25  3.000
 FP5  O2    B    O1    124.78  3.000
 FP5  O2    B    C3    117.67  3.000
 FP5  O1    B    C3    116.95  3.000
 FP5  H72C  C7   H71C  106.90  3.000
 FP5  H72C  C7   CG    110.52  3.000
 FP5  H71C  C7   CG    110.33  3.000
 FP5  H72C  C7   C5    110.94  3.000
 FP5  H71C  C7   C5    107.34  3.000
 FP5  CG    C7   C5    110.69  3.000
 FP5  CD1   CG   CD2   118.81  3.000
 FP5  CD1   CG   C7    120.22  3.000
 FP5  CD2   CG   C7    120.95  3.000
 FP5  HD2   CD2  CE2   119.72  3.000
 FP5  HD2   CD2  CG    119.64  3.000
 FP5  CE2   CD2  CG    120.64  3.000
 FP5  HE2   CE2  CZ    120.07  3.000
 FP5  HE2   CE2  CD2   119.76  3.000
 FP5  CZ    CE2  CD2   120.17  3.000
 FP5  HZ    CZ   CE1   120.26  3.000
 FP5  HZ    CZ   CE2   120.16  3.000
 FP5  CE1   CZ   CE2   119.58  3.000
 FP5  HE1   CE1  CD1   119.84  3.000
 FP5  HE1   CE1  CZ    120.08  3.000
 FP5  CD1   CE1  CZ    120.08  3.000
 FP5  HD1   CD1  CE1   119.59  3.000
 FP5  HD1   CD1  CG    119.69  3.000
 FP5  CE1   CD1  CG    120.72  3.000
 FP5  HB1   O1   B     115.64  3.000
 FP5  HB2   O2   B     115.50  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
 FP5  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 FP5  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 FP5  CONST_03  CE1  CD1  CG   CD2    0.00   0.0  0
 FP5  CONST_04  CE1  CZ   CE2  CD2    0.00   0.0  0
 FP5  CONST_05  CD1  CG   CD2  CE2    0.00   0.0  0
 FP5  CONST_06  CD1  CE1  CZ   CE2    0.00   0.0  0
 FP5  CONST_07  CE2  CD2  CG   C7   180.00   0.0  0
 FP5  CONST_08  CE1  CD1  CG   C7   180.00   0.0  0
 FP5  CONST_09  HE2  CE2  CD2  CG   180.00   0.0  0
 FP5  CONST_10  HE1  CE1  CD1  CG   180.00   0.0  0
 FP5  CONST_11  HD1  CD1  CG   CD2  180.00   0.0  0
 FP5  CONST_12  HZ   CZ   CE2  CD2  180.00   0.0  0
 FP5  CONST_13  HD2  CD2  CE2  CZ   180.00   0.0  0
 FP5  CONST_14  C3   N4   C5   O6     0.00   0.0  0
 FP5  CONST_15  C7   C5   N4   C3   180.00   0.0  0
 FP5  CONST_16  H4   N4   C5   O6   180.00   0.0  0
 FP5  Var_01    CD2  CG   C7   C5    89.12  30.0  2
 FP5  Var_02    CG   C7   C5   O6   -50.74  30.0  3
 FP5  Var_03    B    C3   N4   C5    39.98  30.0  3
 FP5  Var_04    O1   B    C3   N4    54.17  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
 FP5  plan-1  C7   0.020
 FP5  plan-1  CG   0.020
 FP5  plan-1  CD2  0.020
 FP5  plan-1  CE2  0.020
 FP5  plan-1  CZ   0.020
 FP5  plan-1  CE1  0.020
 FP5  plan-1  CD1  0.020
 FP5  plan-1  HD2  0.020
 FP5  plan-1  HD1  0.020
 FP5  plan-1  HE2  0.020
 FP5  plan-1  HZ   0.020
 FP5  plan-1  HE1  0.020
 FP5  plan-2  O6   0.020
 FP5  plan-2  C5   0.020
 FP5  plan-2  N4   0.020
 FP5  plan-2  C3   0.020
 FP5  plan-2  C7   0.020
 FP5  plan-2  H4   0.020

