# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:26:44 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  22  12  .  2021-08-04  2021-08-04  
;
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  -0.497  -0.5282   0.7372   0.4975
 45F  CD   C  CH2    0  -0.295   0.1372  -1.4289  -0.2006
 45F  C    C  C      0   0.398  -2.9710   0.3367  -0.0780
 45F  O    O  O      0  -0.600  -3.4086  -0.3191  -1.0444
 45F  CA   C  CH1    0  -0.189  -1.7274  -0.2055   0.6499
 45F  CG   C  CH1    0   0.041   0.6470  -0.2184   0.5871
 45F  N    N  NH1    0  -0.628  -1.2718  -1.5125   0.1680
 45F  O48  O  O2     0  -0.488   1.8165   0.3760   0.0757
 45F  C49  C  CH2    0  -0.281   2.9666  -0.4138   0.2492
 45F  C50  C  CSP    0   0.238   4.1387   0.3729  -0.1189
 45F  C51  C  CSP1   0  -0.515   5.1090   1.0175  -0.4113
 45F  HB3  H  HCH2   0   0.229  -0.5239   1.2101  -0.4906
 45F  HB2  H  HCH2   0   0.244  -0.5064   1.5250   1.2504
 45F  HD2  H  HCH2   0   0.204   0.2979  -1.2426  -1.2717
 45F  HD3  H  HCH2   0   0.217   0.6704  -2.3504   0.0526
 45F  HA   H  HCH1   0   0.212  -1.9808  -0.2751   1.7164
 45F  HG2  H  HCH1   0   0.212   0.8079  -0.5127   1.6360
 45F  H49  H  HCH2   0   0.245   3.0711  -0.7448   1.2914
 45F  H50  H  HCH2   0   0.249   2.9398  -1.3205  -0.3683
 45F  H51  H  H      0   0.281   5.9706   1.5895  -0.6695
 45F  H    H  HNH1   0   0.339  -1.8409  -1.7646  -0.6301
 45F  OXT  O  OC    -1  -0.616  -3.4256   1.4080   0.3679

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    deloc   1.247  0.020  1.247
 45F  C50  C49  single  1.459  0.020  1.459
 45F  N    CD   single  1.459  0.020  1.459
 45F  N    CA   single  1.466  0.020  1.466
 45F  O48  C49  single  1.406  0.020  1.406
 45F  O48  CG   single  1.408  0.020  1.408
 45F  CD   CG   single  1.532  0.020  1.532
 45F  C    CA   single  1.540  0.020  1.540
 45F  CA   CB   single  1.533  0.020  1.533
 45F  CG   CB   single  1.517  0.020  1.517
 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  deloc   1.246  0.020  1.246

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  108.13  3.000
 45F  HB2  CB   CG   113.51  3.000
 45F  HB3  CB   CG   108.79  3.000
 45F  HB2  CB   CA   113.05  3.000
 45F  HB3  CB   CA   110.99  3.000
 45F  CG   CB   CA   102.28  3.000
 45F  HD3  CD   HD2  107.28  3.000
 45F  HD3  CD   N    111.33  3.000
 45F  HD2  CD   N    113.40  3.000
 45F  HD3  CD   CG   112.60  3.000
 45F  HD2  CD   CG   108.58  3.000
 45F  N    CD   CG   103.70  3.000
 45F  OXT  C    CA   115.35  3.000
 45F  OXT  C    O    126.96  3.000
 45F  CA   C    O    117.69  3.000
 45F  HA   CA   N    109.53  3.000
 45F  HA   CA   C    107.16  3.000
 45F  N    CA   C    114.19  3.000
 45F  HA   CA   CB   108.42  3.000
 45F  C    CA   CB   111.61  3.000
 45F  N    CA   CB   105.82  3.000
 45F  HG2  CG   O48  109.72  3.000
 45F  HG2  CG   CD   109.11  3.000
 45F  O48  CG   CD   115.04  3.000
 45F  HG2  CG   CB   109.73  3.000
 45F  CD   CG   CB   102.10  3.000
 45F  O48  CG   CB   110.85  3.000
 45F  H    N    CA   107.85  3.000
 45F  H    N    CD   110.98  3.000
 45F  CA   N    CD   109.40  3.000
 45F  C49  O48  CG   113.42  3.000
 45F  H50  C49  H49  106.69  3.000
 45F  H50  C49  C50  108.86  3.000
 45F  H49  C49  C50  109.00  3.000
 45F  H50  C49  O48  112.01  3.000
 45F  H49  C49  O48  111.35  3.000
 45F  C50  C49  O48  108.86  3.000
 45F  C51  C50  C49  180.00  3.000
 45F  H51  C51  C50  180.00  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  Var_01  CG   CD   N    CA    22.09  30.0  1
 45F  Var_02  C50  C49  O48  CG  -171.21  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

