# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:19:10 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (5S)-5-(carboxymethyl)-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H]1CC[C@H](N1)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
 SSC  SSC  (5S)-5-(carboxymethyl)-L-proline  ligand  21  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SSC
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
 SSC  NS    N  NR15   0  -0.632   0.0695  -0.5431  -0.1597
 SSC  C1S   C  CR15   0  -0.170  -0.3538  -0.5815  -1.5581
 SSC  CS    C  C      0   0.388   0.6807  -0.0334  -2.5579
 SSC  O1S   O  O      0  -0.605   1.7555   0.4094  -2.1042
 SSC  O2S   O  OC    -1  -0.623   0.3467  -0.0832  -3.7592
 SSC  CSS   C  CH2    0  -0.472  -1.6804   0.2030  -1.6117
 SSC  C3S   C  CH2    0  -0.432  -2.1299   0.2291  -0.1558
 SSC  C4S   C  CR15   0  -0.040  -0.8082   0.3522   0.5922
 SSC  C5S   C  CH2    0  -0.570  -0.8719  -0.0274   2.0575
 SSC  C6S   C  C      0   0.410   0.4633   0.0770   2.8128
 SSC  O3S   O  OC    -1  -0.630   0.5717  -0.6113   3.8495
 SSC  O4S   O  O      0  -0.612   1.3240   0.8595   2.3590
 SSC  HNS   H  HNR5   0   0.328   1.0236  -0.2090  -0.1167
 SSC  H1S   H  HCR5   0   0.199  -0.5530  -1.6220  -1.8527
 SSC  HSS1  H  HCH2   0   0.226  -2.4096  -0.2546  -2.2805
 SSC  HSS2  H  HCH2   0   0.215  -1.5159   1.2251  -1.9642
 SSC  H3S1  H  HCH2   0   0.206  -2.6263  -0.7091   0.1132
 SSC  H3S2  H  HCH2   0   0.223  -2.8198   1.0444   0.0697
 SSC  H4S   H  HCR5   0   0.176  -0.4750   1.3985   0.5206
 SSC  H5S1  H  HCH2   0   0.197  -1.2660  -1.0441   2.1525
 SSC  H5S2  H  HCH2   0   0.217  -1.5948   0.6243   2.5659

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
 SSC  NS   C1S   single  1.462  0.020  1.462
 SSC  NS   C4S   single  1.462  0.020  1.462
 SSC  NS   HNS   single  0.890  0.020  1.040
 SSC  C1S  CS    single  1.540  0.020  1.540
 SSC  C1S  CSS   single  1.542  0.020  1.542
 SSC  C1S  H1S   single  0.970  0.020  1.090
 SSC  CS   O1S   deloc   1.248  0.020  1.248
 SSC  CS   O2S   deloc   1.248  0.020  1.248
 SSC  CSS  C3S   single  1.524  0.020  1.524
 SSC  CSS  HSS1  single  0.970  0.020  1.090
 SSC  CSS  HSS2  single  0.970  0.020  1.090
 SSC  C3S  C4S   single  1.524  0.020  1.524
 SSC  C3S  H3S1  single  0.970  0.020  1.090
 SSC  C3S  H3S2  single  0.970  0.020  1.090
 SSC  C4S  C5S   single  1.515  0.020  1.515
 SSC  C4S  H4S   single  0.970  0.020  1.090
 SSC  C5S  C6S   single  1.538  0.020  1.538
 SSC  C5S  H5S1  single  0.970  0.020  1.090
 SSC  C5S  H5S2  single  0.970  0.020  1.090
 SSC  C6S  O3S   deloc   1.249  0.020  1.249
 SSC  C6S  O4S   deloc   1.249  0.020  1.249

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
 SSC  HNS   NS   C4S   110.00  3.000
 SSC  HNS   NS   C1S   108.81  3.000
 SSC  C4S   NS   C1S   109.53  3.000
 SSC  H1S   C1S  CSS   108.43  3.000
 SSC  H1S   C1S  CS    106.54  3.000
 SSC  CSS   C1S  CS    111.98  3.000
 SSC  H1S   C1S  NS    109.50  3.000
 SSC  CSS   C1S  NS    105.61  3.000
 SSC  CS    C1S  NS    114.67  3.000
 SSC  O2S   CS   O1S   126.49  3.000
 SSC  O2S   CS   C1S   115.54  3.000
 SSC  O1S   CS   C1S   117.97  3.000
 SSC  HSS2  CSS  HSS1  107.17  3.000
 SSC  HSS2  CSS  C3S   109.65  3.000
 SSC  HSS1  CSS  C3S   113.33  3.000
 SSC  HSS2  CSS  C1S   110.93  3.000
 SSC  HSS1  CSS  C1S   112.54  3.000
 SSC  C3S   CSS  C1S   103.25  3.000
 SSC  H3S2  C3S  H3S1  107.62  3.000
 SSC  H3S2  C3S  C4S   112.74  3.000
 SSC  H3S1  C3S  C4S   109.99  3.000
 SSC  H3S2  C3S  CSS   113.36  3.000
 SSC  H3S1  C3S  CSS   110.71  3.000
 SSC  C4S   C3S  CSS   102.39  3.000
 SSC  H4S   C4S  C5S   108.30  3.000
 SSC  H4S   C4S  C3S   107.90  3.000
 SSC  C5S   C4S  C3S   114.72  3.000
 SSC  H4S   C4S  NS    111.53  3.000
 SSC  C5S   C4S  NS    111.67  3.000
 SSC  C3S   C4S  NS    102.64  3.000
 SSC  H5S2  C5S  H5S1  105.91  3.000
 SSC  H5S2  C5S  C6S   107.70  3.000
 SSC  H5S1  C5S  C6S   109.46  3.000
 SSC  H5S2  C5S  C4S   109.08  3.000
 SSC  H5S1  C5S  C4S   109.37  3.000
 SSC  C6S   C5S  C4S   114.93  3.000
 SSC  O4S   C6S  O3S   125.96  3.000
 SSC  O4S   C6S  C5S   117.56  3.000
 SSC  O3S   C6S  C5S   116.46  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
 SSC  Var_01  C4S  C3S  CSS  C1S    35.77  30.0  1
 SSC  Var_02  O3S  C6S  C5S  C4S  -157.37  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
 SSC  chir_01  C1S  NS  CS   CSS  positiv
 SSC  chir_02  C4S  NS  C3S  C5S  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
 SSC  plan-1  C1S  0.020
 SSC  plan-1  CS   0.020
 SSC  plan-1  O1S  0.020
 SSC  plan-1  O2S  0.020
 SSC  plan-2  C5S  0.020
 SSC  plan-2  C6S  0.020
 SSC  plan-2  O3S  0.020
 SSC  plan-2  O4S  0.020

