# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:15:15 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (4S)-4-(prop-2-yn-1-yloxy)-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@@H](CN1)OCC#C
#
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
 45F  45F  (4S)-4-(prop-2-yn-1-yloxy)-L-proline  ligand  23  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45F
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
 45F  CB   C  CH2   0  -0.515  -0.5751   0.6449   0.9387
 45F  CD   C  CH2   0  -0.314  -0.0003  -1.4214  -0.1211
 45F  C    C  C     0   0.522  -2.6626   0.2978  -0.4495
 45F  O    O  O     0  -0.439  -2.8511  -0.2839  -1.4880
 45F  CA   C  CR15  0  -0.193  -1.8320  -0.2302   0.7061
 45F  CG   C  CR15  0   0.066   0.5982  -0.3192   0.7523
 45F  N    N  NR15  0  -0.606  -1.3094  -1.5615   0.4840
 45F  O48  O  O2    0  -0.489   1.6911   0.3666   0.1930
 45F  C49  C  CH2   0  -0.284   2.8518  -0.4245   0.1089
 45F  C50  C  CSP   0   0.239   3.9691   0.4165  -0.3036
 45F  C51  C  CSP1  0  -0.513   4.9022   1.0940  -0.6391
 45F  HB3  H  HCH2  0   0.259  -0.4989   1.4487   0.2038
 45F  HB2  H  HCH2  0   0.270  -0.5844   1.1075   1.9239
 45F  HD2  H  HCH2  0   0.211  -0.0159  -1.0903  -1.1704
 45F  HD3  H  HCH2  0   0.242   0.5507  -2.3622  -0.0734
 45F  HA   H  HCR5  0   0.286  -2.4791  -0.2158   1.5893
 45F  HG2  H  HCR5  0   0.226   0.8852  -0.7569   1.7187
 45F  H49  H  HCH2  0   0.248   3.0886  -0.8859   1.0772
 45F  H50  H  HCH2  0   0.251   2.7372  -1.2436  -0.6118
 45F  H51  H  H     0   0.281   5.7263   1.7004  -0.9377
 45F  H    H  HNR5  0   0.359  -1.9340  -2.1480  -0.0521
 45F  OXT  O  OH1   0  -0.591  -3.1806   1.4881  -0.1711
 45F  HXT  H  HOH1  0   0.482  -3.7079   1.8072  -0.9189

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
 45F  C51  C50  triple  1.201  0.020  1.201
 45F  O    C    double  1.205  0.020  1.205
 45F  C50  C49  single  1.458  0.020  1.458
 45F  N    CD   single  1.449  0.020  1.449
 45F  N    CA   single  1.447  0.020  1.447
 45F  O48  C49  single  1.407  0.020  1.407
 45F  O48  CG   single  1.406  0.020  1.406
 45F  CD   CG   single  1.528  0.020  1.528
 45F  C    CA   single  1.518  0.020  1.518
 45F  CA   CB   single  1.549  0.020  1.549
 45F  CG   CB   single  1.530  0.020  1.530
 45F  CB   HB3  single  0.939  0.020  1.096
 45F  CB   HB2  single  0.939  0.020  1.096
 45F  CD   HD2  single  0.939  0.020  1.096
 45F  CD   HD3  single  0.939  0.020  1.096
 45F  CA   HA   single  0.939  0.020  1.096
 45F  CG   HG2  single  0.939  0.020  1.096
 45F  C49  H49  single  0.939  0.020  1.096
 45F  C49  H50  single  0.939  0.020  1.096
 45F  C51  H51  single  0.913  0.020  1.066
 45F  N    H    single  0.868  0.020  1.013
 45F  C    OXT  single  1.328  0.020  1.328
 45F  OXT  HXT  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
 45F  HB2  CB   HB3  107.27  3.000
 45F  HB2  CB   CG   112.62  3.000
 45F  HB3  CB   CG   109.17  3.000
 45F  HB2  CB   CA   111.66  3.000
 45F  HB3  CB   CA   111.81  3.000
 45F  CG   CB   CA   104.36  3.000
 45F  HD3  CD   HD2  107.95  3.000
 45F  HD3  CD   N    110.77  3.000
 45F  HD2  CD   N    114.49  3.000
 45F  HD3  CD   CG   113.52  3.000
 45F  HD2  CD   CG   109.48  3.000
 45F  N    CD   CG   100.66  3.000
 45F  OXT  C    CA   111.45  3.000
 45F  OXT  C    O    123.53  3.000
 45F  CA   C    O    125.01  3.000
 45F  HA   CA   N    110.44  3.000
 45F  HA   CA   C    106.63  3.000
 45F  N    CA   C    113.62  3.000
 45F  HA   CA   CB   110.55  3.000
 45F  C    CA   CB   111.21  3.000
 45F  N    CA   CB   104.46  3.000
 45F  HG2  CG   O48  109.94  3.000
 45F  HG2  CG   CD   108.51  3.000
 45F  O48  CG   CD   115.39  3.000
 45F  HG2  CG   CB   110.13  3.000
 45F  CD   CG   CB   102.93  3.000
 45F  O48  CG   CB   109.70  3.000
 45F  H    N    CA   113.08  3.000
 45F  H    N    CD   113.13  3.000
 45F  CA   N    CD   107.54  3.000
 45F  C49  O48  CG   112.99  3.000
 45F  H50  C49  H49  106.74  3.000
 45F  H50  C49  C50  108.96  3.000
 45F  H49  C49  C50  109.05  3.000
 45F  H50  C49  O48  111.89  3.000
 45F  H49  C49  O48  111.18  3.000
 45F  C50  C49  O48  108.95  3.000
 45F  C51  C50  C49  180.00  3.000
 45F  H51  C51  C50  180.00  3.000
 45F  HXT  OXT  C    110.23  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
 45F  CONST_01  HXT  OXT  C    CA   180.00   0.0  0
 45F  Var_01    CG   CD   N    CA    44.76  30.0  1
 45F  Var_02    C50  C49  O48  CG  -172.16  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
 45F  chir_01  CA  N    C   CB  positiv
 45F  chir_02  CG  O48  CD  CB  positiv

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
 45F  plan-1  C    0.020
 45F  plan-1  O    0.020
 45F  plan-1  CA   0.020
 45F  plan-1  OXT  0.020
 45F  plan-1  HXT  0.020

