# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:53:12 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N(O)CC[C@H](c1ccncc1)[P](O)(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
 FOB  FOB  '[(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid'  ligand  31  18  .  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_FOB
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
 FOB  CH3  C  CH3    0  -0.762   5.0329  -1.3083  -0.7027
 FOB  O2   O  OH1    0  -0.552   3.1839  -1.7759   1.1761
 FOB  N1   N  NT     0  -0.192   3.0793  -0.5636   0.5404
 FOB  C1   C  C      0   0.494   3.9090  -0.3230  -0.4992
 FOB  O1   O  O      0  -0.501   3.7579   0.6598  -1.2124
 FOB  C2   C  CH2    0  -0.286   1.8630   0.1751   0.8118
 FOB  C3   C  CH2    0  -0.431   0.6344  -0.4378   0.1490
 FOB  C4   C  CH1    0  -0.581  -0.6747   0.1731   0.6511
 FOB  PA1  P  P      0   1.194  -0.9843   1.9235  -0.0247
 FOB  OP1  O  OP    -1  -0.885  -2.3358   2.3240   0.5713
 FOB  OP2  O  O      0  -0.882   0.1879   2.7607   0.5033
 FOB  OP3  O  OP    -1  -0.888  -0.9931   1.7396  -1.5440
 FOB  CG   C  CR6    0   0.272  -1.8627  -0.6522   0.3209
 FOB  CD1  C  CR16   0  -0.370  -2.9581  -0.7221   1.1842
 FOB  CD2  C  CR16   0  -0.380  -1.9889  -1.3552  -0.8784
 FOB  CE1  C  CR16   0  -0.083  -4.0638  -1.4776   0.8403
 FOB  CE2  C  CR16   0  -0.080  -3.1402  -2.0831  -1.1323
 FOB  NZ   N  N      0  -0.428  -4.1727  -2.1594  -0.2986
 FOB  H1   H  HCH3   0   0.263   4.6540  -2.2986  -0.9563
 FOB  H2   H  HCH3   0   0.251   5.6636  -0.9589  -1.5161
 FOB  H3   H  HCH3   0   0.259   5.6452  -1.4146   0.1928
 FOB  H4   H  HOH1   0   0.474   3.6392  -1.6017   2.0111
 FOB  H5   H  HCH2   0   0.226   1.7348   0.2029   1.8976
 FOB  H6   H  HCH2   0   0.259   1.9977   1.2013   0.4848
 FOB  H7   H  HCH2   0   0.220   0.7178  -0.3136  -0.9332
 FOB  H8   H  HCH2   0   0.212   0.6375  -1.5156   0.3456
 FOB  H9   H  HCH1   0   0.206  -0.6208   0.2617   1.7432
 FOB  H12  H  HCR6   0   0.237  -2.9437  -0.1930   2.1278
 FOB  H13  H  HCR6   0   0.243  -1.1966  -1.3469  -1.6140
 FOB  H14  H  HCR6   0   0.244  -4.9078  -1.5374   1.5204
 FOB  H15  H  HCR6   0   0.245  -3.2310  -2.6353  -2.0627

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
 FOB  OP2  PA1  deloc     1.534  0.020  1.534
 FOB  OP3  PA1  deloc     1.530  0.020  1.530
 FOB  PA1  OP1  deloc     1.530  0.020  1.530
 FOB  PA1  C4   single    1.902  0.020  1.902
 FOB  C3   C4   single    1.529  0.020  1.529
 FOB  C3   C2   single    1.525  0.020  1.525
 FOB  C4   CG   single    1.484  0.020  1.484
 FOB  O2   N1   single    1.373  0.020  1.373
 FOB  C2   N1   single    1.449  0.020  1.449
 FOB  N1   C1   single    1.352  0.020  1.352
 FOB  CG   CD1  aromatic  1.396  0.020  1.396
 FOB  CG   CD2  aromatic  1.396  0.020  1.396
 FOB  CD1  CE1  aromatic  1.383  0.020  1.383
 FOB  CD2  CE2  aromatic  1.386  0.020  1.386
 FOB  C1   O1   double    1.224  0.020  1.224
 FOB  C1   CH3  single    1.508  0.020  1.508
 FOB  CE1  NZ   aromatic  1.332  0.020  1.332
 FOB  CE2  NZ   aromatic  1.329  0.020  1.329
 FOB  CH3  H1   single    0.970  0.020  1.090
 FOB  CH3  H2   single    0.970  0.020  1.090
 FOB  CH3  H3   single    0.970  0.020  1.090
 FOB  O2   H4   single    0.850  0.020  0.980
 FOB  C2   H5   single    0.970  0.020  1.090
 FOB  C2   H6   single    0.970  0.020  1.090
 FOB  C3   H7   single    0.970  0.020  1.090
 FOB  C3   H8   single    0.970  0.020  1.090
 FOB  C4   H9   single    0.970  0.020  1.090
 FOB  CD1  H12  single    0.930  0.020  1.080
 FOB  CD2  H13  single    0.930  0.020  1.080
 FOB  CE1  H14  single    0.930  0.020  1.080
 FOB  CE2  H15  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
 FOB  H3   CH3  H2   108.67  3.000
 FOB  H3   CH3  H1   107.32  3.000
 FOB  H2   CH3  H1   108.64  3.000
 FOB  H3   CH3  C1   111.80  3.000
 FOB  H2   CH3  C1   108.87  3.000
 FOB  H1   CH3  C1   111.46  3.000
 FOB  H4   O2   N1   106.06  3.000
 FOB  C2   N1   C1   124.66  3.000
 FOB  C1   N1   O2   117.81  3.000
 FOB  C2   N1   O2   115.31  3.000
 FOB  O1   C1   N1   121.03  3.000
 FOB  O1   C1   CH3  122.54  3.000
 FOB  N1   C1   CH3  116.42  3.000
 FOB  H6   C2   H5   106.84  3.000
 FOB  H6   C2   C3   110.43  3.000
 FOB  H5   C2   C3   110.33  3.000
 FOB  H6   C2   N1   108.75  3.000
 FOB  H5   C2   N1   107.30  3.000
 FOB  C3   C2   N1   112.96  3.000
 FOB  H8   C3   H7   106.82  3.000
 FOB  H8   C3   C4   109.67  3.000
 FOB  H7   C3   C4   110.19  3.000
 FOB  H8   C3   C2   108.37  3.000
 FOB  H7   C3   C2   108.87  3.000
 FOB  C4   C3   C2   112.73  3.000
 FOB  H9   C4   CG   107.81  3.000
 FOB  H9   C4   PA1  106.71  3.000
 FOB  CG   C4   PA1  107.61  3.000
 FOB  H9   C4   C3   108.48  3.000
 FOB  CG   C4   C3   112.96  3.000
 FOB  PA1  C4   C3   112.98  3.000
 FOB  OP3  PA1  OP2  114.31  3.000
 FOB  OP3  PA1  OP1  114.39  3.000
 FOB  OP2  PA1  OP1  113.45  3.000
 FOB  OP1  PA1  C4   104.26  3.000
 FOB  OP3  PA1  C4   104.07  3.000
 FOB  OP2  PA1  C4   104.81  3.000
 FOB  CD2  CG   CD1  115.79  3.000
 FOB  CD2  CG   C4   122.94  3.000
 FOB  CD1  CG   C4   121.22  3.000
 FOB  H12  CD1  CE1  119.66  3.000
 FOB  H12  CD1  CG   120.28  3.000
 FOB  CE1  CD1  CG   120.06  3.000
 FOB  H13  CD2  CE2  119.22  3.000
 FOB  H13  CD2  CG   120.97  3.000
 FOB  CE2  CD2  CG   119.81  3.000
 FOB  H14  CE1  NZ   116.36  3.000
 FOB  H14  CE1  CD1  119.74  3.000
 FOB  NZ   CE1  CD1  123.91  3.000
 FOB  H15  CE2  NZ   116.31  3.000
 FOB  H15  CE2  CD2  119.58  3.000
 FOB  NZ   CE2  CD2  124.10  3.000
 FOB  CE2  NZ   CE1  116.32  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
 FOB  CONST_01  NZ   CE1  CD1  CG     0.00   0.0  0
 FOB  CONST_02  NZ   CE2  CD2  CG     0.00   0.0  0
 FOB  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 FOB  CONST_04  CE2  NZ   CE1  CD1    0.00   0.0  0
 FOB  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 FOB  CONST_06  CE1  NZ   CE2  CD2    0.00   0.0  0
 FOB  CONST_07  CE1  CD1  CG   C4   180.00   0.0  0
 FOB  CONST_08  CE2  CD2  CG   C4   180.00   0.0  0
 FOB  CONST_09  H14  CE1  CD1  CG   180.00   0.0  0
 FOB  CONST_10  H15  CE2  CD2  CG   180.00   0.0  0
 FOB  CONST_11  H13  CD2  CG   CD1  180.00   0.0  0
 FOB  CONST_12  H12  CD1  CG   CD2  180.00   0.0  0
 FOB  CONST_13  O2   N1   C1   CH3    0.00   0.0  0
 FOB  CONST_14  C2   N1   C1   CH3  180.00   0.0  0
 FOB  CONST_15  O1   C1   N1   O2   180.00   0.0  0
 FOB  CONST_16  C2   N1   C1   O1     0.00   0.0  0
 FOB  Var_01    C3   C2   N1   O2   -71.86  30.0  1
 FOB  Var_02    C4   C3   C2   N1   168.81  30.0  2
 FOB  Var_03    H1   CH3  C1   N1    64.50  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
 FOB  chir_01  C4  PA1  C3  CG  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
 FOB  plan-1  C4   0.020
 FOB  plan-1  CG   0.020
 FOB  plan-1  CD1  0.020
 FOB  plan-1  CD2  0.020
 FOB  plan-1  CE1  0.020
 FOB  plan-1  CE2  0.020
 FOB  plan-1  NZ   0.020
 FOB  plan-1  H12  0.020
 FOB  plan-1  H13  0.020
 FOB  plan-1  H14  0.020
 FOB  plan-1  H15  0.020
 FOB  plan-2  CH3  0.020
 FOB  plan-2  O2   0.020
 FOB  plan-2  N1   0.020
 FOB  plan-2  C1   0.020
 FOB  plan-2  O1   0.020
 FOB  plan-2  C2   0.020

