# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 03:25:11 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O
#
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
 H76  H76  (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol  ligand  21  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H76
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
 H76  CAG  C  CSP1  0  -0.517  -3.4279   0.6985  -0.0365
 H76  CAF  C  CSP   0   0.313  -2.2647   0.5048   0.1980
 H76  CAD  C  CH1   0  -0.247  -0.8586   0.2155   0.4670
 H76  NAE  N  NH1   0  -0.590   0.0084   1.3734   0.2678
 H76  CAA  C  CH1   0  -0.078   1.2139   0.9402  -0.4575
 H76  CAH  C  CH3   0  -0.669   2.4748   1.5889   0.0772
 H76  CAB  C  CH1   0  -0.005   1.1973  -0.5861  -0.4134
 H76  OAI  O  OH1   0  -0.644   1.7166  -1.0283   0.8112
 H76  CAC  C  CH1   0   0.018  -0.2996  -0.8484  -0.5025
 H76  OAJ  O  OH1   0  -0.638  -0.6065  -2.1665  -0.1600
 H76  H1   H  H     0   0.247  -4.4556   0.8804  -0.2461
 H76  H2   H  HCH1  0   0.261  -0.7851  -0.1829   1.4857
 H76  H3   H  HNH1  0   0.343   0.2525   1.7742   1.1625
 H76  H5   H  HCH1  0   0.215   1.1064   1.2276  -1.5110
 H76  H6   H  HCH3  0   0.235   2.6498   1.3243   1.1194
 H76  H7   H  HCH3  0   0.228   3.3460   1.2774  -0.4992
 H76  H8   H  HCH3  0   0.228   2.4031   2.6747   0.0038
 H76  H9   H  HCH1  0   0.220   1.7384  -1.0198  -1.2664
 H76  H10  H  HOH1  0   0.435   1.4363  -1.9389   0.9455
 H76  H11  H  HCH1  0   0.210  -0.6369  -0.6063  -1.5208
 H76  H12  H  HOH1  0   0.437  -1.5614  -2.2767  -0.1537

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
 H76  CAG  CAF  triple  1.202  0.020  1.202
 H76  CAF  CAD  single  1.461  0.020  1.461
 H76  CAA  NAE  single  1.472  0.020  1.472
 H76  CAA  CAH  single  1.515  0.020  1.515
 H76  CAA  CAB  single  1.527  0.020  1.527
 H76  NAE  CAD  single  1.460  0.020  1.460
 H76  CAC  CAD  single  1.544  0.020  1.544
 H76  CAC  CAB  single  1.522  0.020  1.522
 H76  CAC  OAJ  single  1.396  0.020  1.396
 H76  CAB  OAI  single  1.402  0.020  1.402
 H76  CAG  H1   single  0.913  0.020  1.066
 H76  CAD  H2   single  0.939  0.020  1.096
 H76  NAE  H3   single  0.868  0.020  1.013
 H76  CAA  H5   single  0.939  0.020  1.096
 H76  CAH  H6   single  0.939  0.020  1.096
 H76  CAH  H7   single  0.939  0.020  1.096
 H76  CAH  H8   single  0.939  0.020  1.096
 H76  CAB  H9   single  0.939  0.020  1.096
 H76  OAI  H10  single  0.832  0.020  0.971
 H76  CAC  H11  single  0.939  0.020  1.096
 H76  OAJ  H12  single  0.832  0.020  0.971

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
 H76  H1   CAG  CAF  180.00  3.000
 H76  CAD  CAF  CAG  180.00  3.000
 H76  H2   CAD  CAC  107.98  3.000
 H76  H2   CAD  NAE  112.04  3.000
 H76  CAC  CAD  NAE  104.23  3.000
 H76  H2   CAD  CAF  107.92  3.000
 H76  CAC  CAD  CAF  111.67  3.000
 H76  NAE  CAD  CAF  112.92  3.000
 H76  H3   NAE  CAA  110.80  3.000
 H76  H3   NAE  CAD  109.70  3.000
 H76  CAA  NAE  CAD  108.67  3.000
 H76  H5   CAA  CAB  106.77  3.000
 H76  H5   CAA  CAH  107.95  3.000
 H76  CAB  CAA  CAH  115.26  3.000
 H76  H5   CAA  NAE  108.41  3.000
 H76  CAB  CAA  NAE  105.72  3.000
 H76  CAH  CAA  NAE  112.43  3.000
 H76  H8   CAH  H7   107.55  3.000
 H76  H8   CAH  H6   108.47  3.000
 H76  H7   CAH  H6   107.94  3.000
 H76  H8   CAH  CAA  110.35  3.000
 H76  H7   CAH  CAA  110.86  3.000
 H76  H6   CAH  CAA  111.54  3.000
 H76  H9   CAB  CAC  111.76  3.000
 H76  H9   CAB  OAI  111.78  3.000
 H76  CAC  CAB  OAI  111.17  3.000
 H76  H9   CAB  CAA  111.50  3.000
 H76  OAI  CAB  CAA  109.66  3.000
 H76  CAC  CAB  CAA  100.44  3.000
 H76  H10  OAI  CAB  108.21  3.000
 H76  H11  CAC  OAJ  111.57  3.000
 H76  H11  CAC  CAB  108.53  3.000
 H76  OAJ  CAC  CAB  111.38  3.000
 H76  H11  CAC  CAD  108.58  3.000
 H76  OAJ  CAC  CAD  114.64  3.000
 H76  CAB  CAC  CAD  101.56  3.000
 H76  H12  OAJ  CAC  109.16  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
 H76  chir_01  CAD  CAF  NAE  CAC  positiv
 H76  chir_02  CAA  NAE  CAB  CAH  positiv
 H76  chir_03  CAB  OAI  CAA  CAC  positiv
 H76  chir_04  CAC  OAJ  CAB  CAD  positiv

