# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:14:05 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS)C(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
 FCY  FCY  'L-cysteine               '  ligand  13  7  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FCY
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
 FCY  N    N  NH2    0  -0.793   1.5927   0.5244  -0.0823
 FCY  CA   C  CH1    0  -0.205   0.1683   0.4448   0.1665
 FCY  C    C  C      0   0.411  -0.1240  -0.0189   1.6185
 FCY  O    O  O      0  -0.598   0.7894  -0.6154   2.2179
 FCY  CB   C  CH2    0  -0.553  -0.5963  -0.5010  -0.7705
 FCY  SG   S  S2     0  -0.274  -0.4729   0.0902  -2.4978
 FCY  OXT  O  OC    -1  -0.613  -1.2717   0.2169   2.0418
 FCY  H    H  HNH2   0   0.331   1.7750   0.5501  -1.0786
 FCY  HN2  H  HNH2   0   0.330   2.0306  -0.3126   0.2807
 FCY  HA   H  HCH1   0   0.218  -0.2646   1.4454   0.0487
 FCY  HB1  H  HCH2   0   0.263  -0.1756  -1.5062  -0.7155
 FCY  HB2  H  HCH2   0   0.262  -1.6463  -0.5471  -0.4856
 FCY  HG   H  HSH1   0   0.222  -0.7383  -1.0659  -3.1145

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
 FCY  N   CA   single  1.448  0.020  1.448
 FCY  N   H    single  0.860  0.020  1.020
 FCY  N   HN2  single  0.890  0.020  1.040
 FCY  CA  C    single  1.552  0.020  1.552
 FCY  CA  CB   single  1.535  0.020  1.535
 FCY  CA  HA   single  0.970  0.020  1.090
 FCY  C   O    deloc   1.245  0.020  1.245
 FCY  C   OXT  deloc   1.246  0.020  1.246
 FCY  CB  SG   single  1.830  0.020  1.830
 FCY  CB  HB1  single  0.970  0.020  1.090
 FCY  CB  HB2  single  0.970  0.020  1.090
 FCY  SG  HG   single  1.200  0.020  1.300

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
 FCY  HN2  N   H    107.21  3.000
 FCY  HN2  N   CA   108.57  3.000
 FCY  H    N   CA   110.32  3.000
 FCY  HA   CA  CB   107.45  3.000
 FCY  HA   CA  C    107.38  3.000
 FCY  CB   CA  C    107.04  3.000
 FCY  HA   CA  N    108.64  3.000
 FCY  CB   CA  N    114.77  3.000
 FCY  C    CA  N    111.25  3.000
 FCY  OXT  C   O    127.09  3.000
 FCY  OXT  C   CA   115.78  3.000
 FCY  O    C   CA   117.09  3.000
 FCY  HB2  CB  HB1  108.64  3.000
 FCY  HB2  CB  SG   109.00  3.000
 FCY  HB1  CB  SG   108.62  3.000
 FCY  HB2  CB  CA   110.29  3.000
 FCY  HB1  CB  CA   110.17  3.000
 FCY  SG   CB  CA   110.09  3.000
 FCY  HG   SG  CB    98.20  3.000

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
 FCY  chir_01  CA  N  C  CB  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
 FCY  plan-1  CA   0.020
 FCY  plan-1  C    0.020
 FCY  plan-1  O    0.020
 FCY  plan-1  OXT  0.020

