# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:17:24 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
 BTC  BTC  'L-cysteine               '  L-peptide  13  7  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BTC
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
 BTC  N    N  NH2    0  -0.793   1.6082   0.5123  -0.1379
 BTC  CA   C  CH1    0  -0.206   0.1888   0.4739   0.1469
 BTC  CB   C  CH2    0  -0.553  -0.6242  -0.4537  -0.7672
 BTC  SG   S  S2     0  -0.274  -0.5253   0.1279  -2.4997
 BTC  C    C  C      0   0.411  -0.0809   0.0261   1.6081
 BTC  O    O  O      0  -0.598   0.8331  -0.5841   2.1926
 BTC  OXT  O  OC    -1  -0.613  -1.2140   0.2887   2.0545
 BTC  H    H  HNH2   0   0.331   1.7645   0.5258  -1.1389
 BTC  H2   H  HNH2   0   0.329   2.0316  -0.3347   0.2192
 BTC  HA   H  HCH1   0   0.219  -0.2185   1.4858   0.0339
 BTC  HB2  H  HCH2   0   0.263  -0.2303  -1.4701  -0.7182
 BTC  HB3  H  HCH2   0   0.262  -1.6681  -0.4701  -0.4579
 BTC  HG   H  HSH1   0   0.222  -0.8246  -1.0260  -3.1050

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
 BTC  N   CA   single  1.458  0.019  1.458
 BTC  N   H    single  0.860  0.020  0.860
 BTC  N   H2   single  0.890  0.020  1.040
 BTC  CA  CB   single  1.530  0.020  1.530
 BTC  CA  C    single  1.525  0.021  1.525
 BTC  CA  HA   single  0.970  0.020  0.970
 BTC  CB  SG   single  1.830  0.020  1.830
 BTC  CB  HB2  single  0.970  0.020  1.090
 BTC  CB  HB3  single  0.970  0.020  1.090
 BTC  SG  HG   single  1.200  0.020  1.300
 BTC  C   O    deloc   1.231  0.020  1.231
 BTC  C   OXT  deloc   1.246  0.020  1.246

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
 BTC  H2   N   H    107.17  3.000
 BTC  H2   N   CA   108.56  3.000
 BTC  H    N   CA   114.00  3.000
 BTC  HA   CA  C    109.00  3.000
 BTC  HA   CA  CB   109.00  3.000
 BTC  C    CA  CB   110.10  1.900
 BTC  HA   CA  N    110.00  3.000
 BTC  C    CA  N    111.00  2.800
 BTC  CB   CA  N    110.50  1.700
 BTC  HB3  CB  HB2  108.62  3.000
 BTC  HB3  CB  SG   109.00  3.000
 BTC  HB2  CB  SG   108.60  3.000
 BTC  HB3  CB  CA   110.34  3.000
 BTC  HB2  CB  CA   110.18  3.000
 BTC  SG   CB  CA   110.06  3.000
 BTC  HG   SG  CB    98.18  3.000
 BTC  OXT  C   O    127.07  3.000
 BTC  OXT  C   CA   115.76  3.000
 BTC  O    C   CA   120.80  1.700

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
 BTC  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
 BTC  plan-1  CA   0.020
 BTC  plan-1  C    0.020
 BTC  plan-1  O    0.020
 BTC  plan-1  OXT  0.020

