# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:28:06 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](C(O)=O)c1cc(O)cc(O)c1
#
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
 3FG  3FG  '(2S)-amino(3,5-dihydroxyphenyl)ethanoic acid'  L-peptide  21  13  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3FG
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
 3FG  N    N  NH2    0  -0.795  16.8378  26.3045  35.3716
 3FG  CD1  C  CR6    0   0.391  14.7100  29.6210  33.9422
 3FG  CG1  C  CR16   0  -0.443  15.3136  28.4769  34.4632
 3FG  CZ   C  CR16   0  -0.488  14.4955  30.7371  34.7393
 3FG  CD2  C  CR6    0   0.384  14.8902  30.6978  36.0750
 3FG  OD2  O  OH1    0  -0.635  14.6675  31.8075  36.8114
 3FG  CG2  C  CR16   0  -0.453  15.4865  29.5612  36.6038
 3FG  CB   C  CR6    0   0.143  15.7019  28.4438  35.7952
 3FG  CA   C  CH1    0  -0.276  16.3278  27.2021  36.3954
 3FG  C    C  C      0   0.400  15.2651  26.5459  37.3370
 3FG  O    O  O      0  -0.592  14.5857  25.6310  36.8337
 3FG  OXT  O  OC    -1  -0.595  15.1790  27.0092  38.4886
 3FG  HN1  H  HNH2   0   0.343  17.5115  25.6826  35.8019
 3FG  HN2  H  HNH2   0   0.331  16.0698  25.6997  35.0987
 3FG  HA   H  HCH1   0   0.231  17.1699  27.5268  37.0128
 3FG  HD1  H  HOH1   0   0.469  13.9654  30.4375  32.3804
 3FG  HG1  H  HCR6   0   0.242  15.4894  27.6289  33.8153
 3FG  HZ   H  HCR6   0   0.264  14.0340  31.6328  34.3375
 3FG  HD2  H  HOH1   0   0.469  14.9688  31.6704  37.7166
 3FG  HG2  H  HCR6   0   0.246  15.7843  29.5372  37.6458
 3FG  OD1  O  OH1    0  -0.636  14.3534  29.5943  32.6401

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
 3FG  N    CA   single    1.458  0.019  1.458
 3FG  OD1  CD1  single    1.350  0.020  1.350
 3FG  CD1  CG1  aromatic  1.395  0.020  1.395
 3FG  CD1  CZ   aromatic  1.388  0.020  1.388
 3FG  CG1  CB   aromatic  1.388  0.020  1.388
 3FG  CZ   CD2  aromatic  1.393  0.020  1.393
 3FG  CD2  OD2  single    1.350  0.020  1.350
 3FG  CD2  CG2  aromatic  1.388  0.020  1.388
 3FG  CG2  CB   aromatic  1.396  0.020  1.396
 3FG  CB   CA   single    1.521  0.033  1.521
 3FG  CA   C    single    1.525  0.021  1.525
 3FG  C    O    deloc     1.231  0.020  1.231
 3FG  C    OXT  deloc     1.244  0.020  1.244
 3FG  N    HN1  single    0.890  0.020  1.040
 3FG  N    HN2  single    0.890  0.020  1.040
 3FG  CA   HA   single    0.970  0.020  0.970
 3FG  OD1  HD1  single    0.850  0.020  0.980
 3FG  CG1  HG1  single    0.930  0.020  1.080
 3FG  CZ   HZ   single    0.930  0.020  1.080
 3FG  OD2  HD2  single    0.850  0.020  0.980
 3FG  CG2  HG2  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
 3FG  HN2  N    HN1  104.58  3.000
 3FG  HN2  N    CA   106.96  3.000
 3FG  HN1  N    CA   108.25  3.000
 3FG  CZ   CD1  CG1  120.80  3.000
 3FG  CZ   CD1  OD1  121.93  3.000
 3FG  CG1  CD1  OD1  117.28  3.000
 3FG  HG1  CG1  CB   120.71  3.000
 3FG  HG1  CG1  CD1  119.33  3.000
 3FG  CB   CG1  CD1  119.95  3.000
 3FG  HZ   CZ   CD2  119.93  3.000
 3FG  HZ   CZ   CD1  121.12  3.000
 3FG  CD2  CZ   CD1  118.95  3.000
 3FG  CG2  CD2  OD2  122.41  3.000
 3FG  CG2  CD2  CZ   120.66  3.000
 3FG  OD2  CD2  CZ   116.93  3.000
 3FG  HD2  OD2  CD2  110.11  3.000
 3FG  HG2  CG2  CB   119.78  3.000
 3FG  HG2  CG2  CD2  120.15  3.000
 3FG  CB   CG2  CD2  120.07  3.000
 3FG  CA   CB   CG2  119.37  3.000
 3FG  CA   CB   CG1  121.04  3.000
 3FG  CG2  CB   CG1  119.58  3.000
 3FG  HA   CA   C    110.00  3.000
 3FG  HA   CA   CB   109.00  3.000
 3FG  C    CA   CB   110.50  1.500
 3FG  HA   CA   N    110.00  3.000
 3FG  C    CA   N    111.00  2.800
 3FG  CB   CA   N    110.40  1.500
 3FG  OXT  C    O    127.56  3.000
 3FG  OXT  C    CA   120.80  1.700
 3FG  O    C    CA   120.80  1.700
 3FG  HD1  OD1  CD1  110.41  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
 3FG  CONST_01  CG2  CB   CG1  CD1    0.00  0.0  0
 3FG  CONST_02  CG2  CD2  CZ   CD1    0.00  0.0  0
 3FG  CONST_03  CD2  CZ   CD1  CG1    0.00  0.0  0
 3FG  CONST_04  CD2  CG2  CB   CG1    0.00  0.0  0
 3FG  CONST_05  CB   CG1  CD1  CZ     0.00  0.0  0
 3FG  CONST_06  CB   CG2  CD2  CZ     0.00  0.0  0
 3FG  CONST_07  CB   CG1  CD1  OD1  180.00  0.0  0
 3FG  CONST_08  CD2  CZ   CD1  OD1  180.00  0.0  0
 3FG  CONST_09  CA   CB   CG1  CD1  180.00  0.0  0
 3FG  CONST_10  OD2  CD2  CZ   CD1  180.00  0.0  0
 3FG  CONST_11  CA   CB   CG2  CD2  180.00  0.0  0
 3FG  CONST_12  CB   CG2  CD2  OD2  180.00  0.0  0
 3FG  CONST_13  HZ   CZ   CD1  CG1  180.00  0.0  0
 3FG  CONST_14  HG2  CG2  CB   CG1  180.00  0.0  0
 3FG  CONST_15  HG1  CG1  CD1  CZ   180.00  0.0  0

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
 3FG  chir_01  CA  N  CB  C  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
 3FG  plan-1  CD1  0.020
 3FG  plan-1  CG1  0.020
 3FG  plan-1  CZ   0.020
 3FG  plan-1  CD2  0.020
 3FG  plan-1  OD2  0.020
 3FG  plan-1  CG2  0.020
 3FG  plan-1  CB   0.020
 3FG  plan-1  CA   0.020
 3FG  plan-1  HG1  0.020
 3FG  plan-1  HZ   0.020
 3FG  plan-1  HG2  0.020
 3FG  plan-1  OD1  0.020
 3FG  plan-2  CA   0.020
 3FG  plan-2  C    0.020
 3FG  plan-2  O    0.020
 3FG  plan-2  OXT  0.020

