# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:22:46 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: S-phosphono-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[P](O)(O)=O)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
 CSP  CSP  'S-phosphono-L-cysteine   '  L-peptide  16  11  .  2012-08-28  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CSP
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
 CSP  N    N  NH2    0  -0.791  41.5816  17.6261  10.1738
 CSP  CA   C  CH1    0  -0.195  42.0088  18.2116   8.9130
 CSP  CB   C  CH2    0  -0.536  43.5008  18.0362   8.6087
 CSP  SG   S  S2     0  -0.471  44.0227  16.2892   8.5162
 CSP  C    C  C      0   0.402  41.1513  17.7085   7.7273
 CSP  O    O  O      0  -0.603  40.4086  16.7266   7.9189
 CSP  OXT  O  OC    -1  -0.620  41.2939  18.3413   6.6606
 CSP  P    P  P      0   1.110  45.2408  16.2073   6.6100
 CSP  O1P  O  O      0  -0.866  45.7185  14.7708   6.7349
 CSP  O2P  O  OP    -1  -0.862  46.2908  17.2886   6.8077
 CSP  O3P  O  OP    -1  -0.861  44.2428  16.4816   5.4964
 CSP  H    H  HNH2   0   0.322  41.5532  16.6203  10.0631
 CSP  H2   H  HNH2   0   0.323  42.2804  17.8115  10.8845
 CSP  HA   H  HCH1   0   0.201  41.8458  19.2963   8.9829
 CSP  HB2  H  HCH2   0   0.228  43.7430  18.5287   7.6668
 CSP  HB3  H  HCH2   0   0.220  44.0841  18.5376   9.3868

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
 CSP  N   CA   single  1.458  0.019  1.458
 CSP  N   H    single  0.860  0.020  0.860
 CSP  N   H2   single  0.890  0.020  1.040
 CSP  CA  CB   single  1.530  0.020  1.530
 CSP  CA  C    single  1.525  0.021  1.525
 CSP  CA  HA   single  0.970  0.020  0.970
 CSP  CB  SG   single  1.826  0.020  1.826
 CSP  CB  HB2  single  0.970  0.020  1.090
 CSP  CB  HB3  single  0.970  0.020  1.090
 CSP  SG  P    single  2.264  0.020  2.264
 CSP  C   O    deloc   1.231  0.020  1.231
 CSP  C   OXT  deloc   1.248  0.020  1.248
 CSP  P   O1P  deloc   1.519  0.020  1.519
 CSP  P   O2P  deloc   1.520  0.020  1.520
 CSP  P   O3P  deloc   1.520  0.020  1.520

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
 CSP  H2   N   H    106.13  3.000
 CSP  H2   N   CA   109.37  3.000
 CSP  H    N   CA   114.00  3.000
 CSP  HA   CA  C    109.00  3.000
 CSP  HA   CA  CB   109.00  3.000
 CSP  C    CA  CB   110.10  1.900
 CSP  HA   CA  N    110.00  3.000
 CSP  C    CA  N    111.00  2.800
 CSP  CB   CA  N    110.50  1.700
 CSP  HB3  CB  HB2  106.80  3.000
 CSP  HB3  CB  SG   108.80  3.000
 CSP  HB2  CB  SG   108.97  3.000
 CSP  HB3  CB  CA   108.98  3.000
 CSP  HB2  CB  CA   109.63  3.000
 CSP  SG   CB  CA   113.45  3.000
 CSP  P    SG  CB   103.37  3.000
 CSP  OXT  C   O    126.80  3.000
 CSP  OXT  C   CA   115.25  3.000
 CSP  O    C   CA   120.80  1.700
 CSP  O3P  P   O2P  114.86  3.000
 CSP  O3P  P   O1P  115.93  3.000
 CSP  O2P  P   O1P  116.41  3.000
 CSP  O3P  P   SG   104.89  3.000
 CSP  O2P  P   SG   103.68  3.000
 CSP  O1P  P   SG    97.72  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
 CSP  Var_01  O1P  P   SG  CB  174.50  30.0  3
 CSP  Var_02  HB2  CB  SG  P    10.08  30.0  1

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

