# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:09:29 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (3S)-3-amino-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CC(O)=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
 3FB  3FB  '(3S)-3-amino-4-phenylbutanoic acid'  ligand  25  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3FB
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
 3FB  N    N  NH2    0  -0.786   0.8263   1.2492   0.4323
 3FB  CA   C  CH1    0  -0.083   0.9045  -0.0758  -0.1650
 3FB  CB   C  CH2    0  -0.510  -0.2128  -0.3686  -1.1869
 3FB  CG   C  CR6    0   0.133  -1.5846  -0.2278  -0.5938
 3FB  CD1  C  CR16   0  -0.321  -2.3184   0.9476  -0.7438
 3FB  CE1  C  CR16   0  -0.241  -3.5661   1.0938  -0.1497
 3FB  CH   C  CR16   0  -0.275  -4.1001   0.0630   0.6115
 3FB  CE2  C  CR16   0  -0.241  -3.3785  -1.1142   0.7713
 3FB  CD2  C  CR16   0  -0.305  -2.1335  -1.2548   0.1742
 3FB  CCC  C  CH2    0  -0.552   2.2743  -0.2569  -0.8054
 3FB  C    C  C      0   0.408   3.4298  -0.1815   0.2062
 3FB  O    O  O      0  -0.621   3.3246  -0.8976   1.2233
 3FB  OXT  O  OC    -1  -0.624   4.3928   0.5615  -0.0746
 3FB  H    H  HNH2   0   0.329   0.8603   1.9501  -0.3008
 3FB  HN2  H  HNH2   0   0.342  -0.0715   1.3719   0.8858
 3FB  HA   H  HCH1   0   0.218   0.8152  -0.8037   0.6473
 3FB  HB1  H  HCH2   0   0.231  -0.1048   0.3148  -2.0354
 3FB  HB2  H  HCH2   0   0.234  -0.0794  -1.3823  -1.5751
 3FB  HD1  H  HCR6   0   0.245  -1.9112   1.7556  -1.3414
 3FB  HE1  H  HCR6   0   0.252  -4.1203   2.0146  -0.2817
 3FB  HH   H  HCR6   0   0.252  -5.0720   0.1747   1.0746
 3FB  HE2  H  HCR6   0   0.252  -3.7878  -1.9242   1.3616
 3FB  HD2  H  HCR6   0   0.244  -1.5789  -2.1778   0.3032
 3FB  HC1  H  HCH2   0   0.221   2.3053  -1.2378  -1.2940
 3FB  HC2  H  HCH2   0   0.197   2.4060   0.4861  -1.5990

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
 3FB  N    CA   single    1.455  0.020  1.455
 3FB  N    H    single    0.860  0.020  1.020
 3FB  N    HN2  single    0.890  0.020  1.040
 3FB  CA   CB   single    1.542  0.020  1.542
 3FB  CA   CCC  single    1.523  0.020  1.523
 3FB  CA   HA   single    0.970  0.020  1.090
 3FB  CB   CG   single    1.501  0.020  1.501
 3FB  CB   HB1  single    0.970  0.020  1.090
 3FB  CB   HB2  single    0.970  0.020  1.090
 3FB  CG   CD1  aromatic  1.394  0.020  1.394
 3FB  CG   CD2  aromatic  1.395  0.020  1.395
 3FB  CD1  CE1  aromatic  1.390  0.020  1.390
 3FB  CD1  HD1  single    0.930  0.020  1.080
 3FB  CE1  CH   aromatic  1.388  0.020  1.388
 3FB  CE1  HE1  single    0.930  0.020  1.080
 3FB  CH   CE2  aromatic  1.390  0.020  1.390
 3FB  CH   HH   single    0.930  0.020  1.080
 3FB  CE2  CD2  aromatic  1.388  0.020  1.388
 3FB  CE2  HE2  single    0.930  0.020  1.080
 3FB  CD2  HD2  single    0.930  0.020  1.080
 3FB  CCC  C    single    1.538  0.020  1.538
 3FB  CCC  HC1  single    0.970  0.020  1.090
 3FB  CCC  HC2  single    0.970  0.020  1.090
 3FB  C    O    deloc     1.248  0.020  1.248
 3FB  C    OXT  deloc     1.248  0.020  1.248

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
 3FB  HN2  N    H    105.62  3.000
 3FB  HN2  N    CA   109.97  3.000
 3FB  H    N    CA   109.30  3.000
 3FB  HA   CA   CCC  107.85  3.000
 3FB  HA   CA   CB   107.84  3.000
 3FB  CCC  CA   CB   110.52  3.000
 3FB  HA   CA   N    107.25  3.000
 3FB  CCC  CA   N    109.22  3.000
 3FB  CB   CA   N    113.94  3.000
 3FB  HB2  CB   HB1  106.94  3.000
 3FB  HB2  CB   CG   109.80  3.000
 3FB  HB1  CB   CG   109.75  3.000
 3FB  HB2  CB   CA   108.83  3.000
 3FB  HB1  CB   CA   108.88  3.000
 3FB  CG   CB   CA   112.49  3.000
 3FB  CD2  CG   CD1  118.23  3.000
 3FB  CD2  CG   CB   120.54  3.000
 3FB  CD1  CG   CB   121.17  3.000
 3FB  HD1  CD1  CE1  119.63  3.000
 3FB  HD1  CD1  CG   119.34  3.000
 3FB  CE1  CD1  CG   121.02  3.000
 3FB  HE1  CE1  CH   120.09  3.000
 3FB  HE1  CE1  CD1  119.80  3.000
 3FB  CH   CE1  CD1  120.11  3.000
 3FB  HH   CH   CE2  120.29  3.000
 3FB  HH   CH   CE1  120.22  3.000
 3FB  CE2  CH   CE1  119.48  3.000
 3FB  HE2  CE2  CD2  119.86  3.000
 3FB  HE2  CE2  CH   120.00  3.000
 3FB  CD2  CE2  CH   120.14  3.000
 3FB  HD2  CD2  CE2  119.59  3.000
 3FB  HD2  CD2  CG   119.40  3.000
 3FB  CE2  CD2  CG   121.01  3.000
 3FB  HC2  CCC  HC1  106.30  3.000
 3FB  HC2  CCC  C    110.68  3.000
 3FB  HC1  CCC  C    108.41  3.000
 3FB  HC2  CCC  CA   109.40  3.000
 3FB  HC1  CCC  CA   108.61  3.000
 3FB  C    CCC  CA   113.17  3.000
 3FB  OXT  C    O    126.14  3.000
 3FB  OXT  C    CCC  117.45  3.000
 3FB  O    C    CCC  116.39  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
 3FB  CONST_01  CH   CE1  CD1  CG     0.00   0.0  0
 3FB  CONST_02  CH   CE2  CD2  CG     0.00   0.0  0
 3FB  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 3FB  CONST_04  CE2  CH   CE1  CD1    0.00   0.0  0
 3FB  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 3FB  CONST_06  CD2  CE2  CH   CE1    0.00   0.0  0
 3FB  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 3FB  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 3FB  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 3FB  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 3FB  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 3FB  CONST_12  HH   CH   CE1  CD1  180.00   0.0  0
 3FB  CONST_13  HD1  CD1  CE1  CH   180.00   0.0  0
 3FB  Var_01    CD1  CG   CB   CA    96.88  30.0  2
 3FB  Var_02    O    C    CCC  CA    50.38  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
 3FB  chir_01  CA  N  CB  CCC  negativ

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
 3FB  plan-1  CB   0.020
 3FB  plan-1  CG   0.020
 3FB  plan-1  CD1  0.020
 3FB  plan-1  CE1  0.020
 3FB  plan-1  CH   0.020
 3FB  plan-1  CE2  0.020
 3FB  plan-1  CD2  0.020
 3FB  plan-1  HD1  0.020
 3FB  plan-1  HE1  0.020
 3FB  plan-1  HH   0.020
 3FB  plan-1  HE2  0.020
 3FB  plan-1  HD2  0.020
 3FB  plan-2  CCC  0.020
 3FB  plan-2  C    0.020
 3FB  plan-2  O    0.020
 3FB  plan-2  OXT  0.020

