# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:23:00 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: (3S)-pyrrolidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CCNC1
#
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
 6SP  6SP  '(3S)-pyrrolidin-3-ol     '  ligand  15  6  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6SP
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
 6SP  O1   O  OH1   0  -0.675   1.6118   0.0235   0.7707
 6SP  C2   C  CH1   0   0.020   0.8173   0.0594  -0.4010
 6SP  C3   C  CH2   0  -0.350  -0.2332   1.1687  -0.3359
 6SP  N4   N  NH1   0  -0.589  -1.2520   0.6879   0.5884
 6SP  C5   C  CH2   0  -0.300  -1.3439  -0.7577   0.3499
 6SP  C6   C  CH2   0  -0.502  -0.0661  -1.1823  -0.4166
 6SP  HO1  H  HOH1  0   0.447   2.0902   0.8563   0.8336
 6SP  H2   H  HCH1  0   0.210   1.4435   0.1339  -1.2986
 6SP  H3   H  HCH2  0   0.242   0.1667   2.1332  -0.0151
 6SP  H3A  H  HCH2  0   0.221  -0.6684   1.3114  -1.3306
 6SP  HN4  H  HNH1  0   0.344  -0.9097   0.8349   1.5288
 6SP  H5   H  HCH2  0   0.232  -1.4572  -1.2865   1.2965
 6SP  H5A  H  HCH2  0   0.218  -2.2303  -0.9847  -0.2472
 6SP  H6   H  HCH2  0   0.239  -0.3051  -1.4422  -1.4489
 6SP  H6A  H  HCH2  0   0.243   0.4345  -2.0444   0.0258

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
 6SP  O1  C2   single  1.416  0.020  1.416
 6SP  C2  C3   single  1.529  0.020  1.529
 6SP  C2  C6   single  1.524  0.020  1.524
 6SP  C3  N4   single  1.457  0.020  1.457
 6SP  N4  C5   single  1.468  0.020  1.468
 6SP  C5  C6   single  1.549  0.020  1.549
 6SP  O1  HO1  single  0.850  0.020  0.980
 6SP  C2  H2   single  0.970  0.020  1.090
 6SP  C3  H3   single  0.970  0.020  1.090
 6SP  C3  H3A  single  0.970  0.020  1.090
 6SP  N4  HN4  single  0.890  0.020  1.040
 6SP  C5  H5   single  0.970  0.020  1.090
 6SP  C5  H5A  single  0.970  0.020  1.090
 6SP  C6  H6   single  0.970  0.020  1.090
 6SP  C6  H6A  single  0.970  0.020  1.090

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
 6SP  HO1  O1  C2  108.12  3.000
 6SP  H2   C2  C6  112.20  3.000
 6SP  H2   C2  C3  112.19  3.000
 6SP  C6   C2  C3  101.14  3.000
 6SP  H2   C2  O1  111.01  3.000
 6SP  C6   C2  O1  108.24  3.000
 6SP  C3   C2  O1  111.63  3.000
 6SP  H3A  C3  H3  107.29  3.000
 6SP  H3A  C3  N4  109.96  3.000
 6SP  H3   C3  N4  111.17  3.000
 6SP  H3A  C3  C2  109.20  3.000
 6SP  H3   C3  C2  113.67  3.000
 6SP  N4   C3  C2  105.54  3.000
 6SP  HN4  N4  C5  108.38  3.000
 6SP  HN4  N4  C3  107.77  3.000
 6SP  C5   N4  C3  105.41  3.000
 6SP  H5A  C5  H5  106.83  3.000
 6SP  H5A  C5  C6  109.98  3.000
 6SP  H5   C5  C6  112.48  3.000
 6SP  H5A  C5  N4  110.13  3.000
 6SP  H5   C5  N4  110.07  3.000
 6SP  C6   C5  N4  107.37  3.000
 6SP  H6A  C6  H6  107.23  3.000
 6SP  H6A  C6  C5  113.23  3.000
 6SP  H6   C6  C5  110.66  3.000
 6SP  H6A  C6  C2  111.95  3.000
 6SP  H6   C6  C2  109.32  3.000
 6SP  C5   C6  C2  104.46  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
 6SP  Var_01  C5  N4  C3  C2  -36.21  30.0  1
 6SP  Var_02  C6  C5  N4  C3   17.12  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
 6SP  chir_01  C2  O1  C3  C6  positiv

