# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 23:17:45 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1R)-1-phenylprop-2-yn-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](C#C)c1ccccc1
#
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
 1DJ  1DJ  (1R)-1-phenylprop-2-yn-1-ol  ligand  18  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DJ
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
 1DJ  CAG  C  CR16  0  -0.287  -0.5698  -0.8606  -0.5646
 1DJ  CAE  C  CR16  0  -0.261  -1.9442  -1.0366  -0.6508
 1DJ  CAD  C  CR16  0  -0.234  -2.8044  -0.0543  -0.1798
 1DJ  CAF  C  CR16  0  -0.263  -2.2802   1.1119   0.3799
 1DJ  CAH  C  CR16  0  -0.293  -0.9064   1.2835   0.4604
 1DJ  CAI  C  CR6   0   0.080  -0.0409   0.2989  -0.0073
 1DJ  CAJ  C  CH1   0  -0.226   1.4528   0.5490   0.0167
 1DJ  OAB  O  OH1   0  -0.639   1.9226   1.0692  -1.2068
 1DJ  CAC  C  CSP   0   0.244   2.2019  -0.6520   0.4139
 1DJ  CAA  C  CSP1  0  -0.446   2.8163  -1.6324   0.7366
 1DJ  H1   H  HCR6  0   0.268   0.0893  -1.6420  -0.9241
 1DJ  H2   H  HCR6  0   0.250  -2.3423  -1.9442  -1.0848
 1DJ  H3   H  HCR6  0   0.273  -3.8764  -0.1914  -0.2423
 1DJ  H4   H  HCR6  0   0.261  -2.9436   1.8839   0.7501
 1DJ  H5   H  HCR6  0   0.247  -0.5031   2.1899   0.8957
 1DJ  H6   H  HCH1  0   0.262   1.6567   1.3252   0.7593
 1DJ  H7   H  HOH1  0   0.457   1.7304   0.4343  -1.9061
 1DJ  H8   H  H     0   0.308   3.3961  -2.4820   1.0173

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
 1DJ  CAA  CAC  triple    1.201  0.020  1.201
 1DJ  CAC  CAJ  single    1.470  0.020  1.470
 1DJ  CAG  CAE  aromatic  1.388  0.020  1.388
 1DJ  CAG  CAI  aromatic  1.391  0.020  1.391
 1DJ  CAE  CAD  aromatic  1.388  0.020  1.388
 1DJ  CAJ  CAI  single    1.515  0.020  1.515
 1DJ  CAJ  OAB  single    1.410  0.020  1.410
 1DJ  CAI  CAH  aromatic  1.392  0.020  1.392
 1DJ  CAD  CAF  aromatic  1.396  0.020  1.396
 1DJ  CAH  CAF  aromatic  1.387  0.020  1.387
 1DJ  CAG  H1   single    0.929  0.020  1.085
 1DJ  CAE  H2   single    0.929  0.020  1.085
 1DJ  CAD  H3   single    0.929  0.020  1.085
 1DJ  CAF  H4   single    0.929  0.020  1.085
 1DJ  CAH  H5   single    0.929  0.020  1.085
 1DJ  CAJ  H6   single    0.939  0.020  1.096
 1DJ  OAB  H7   single    0.832  0.020  0.971
 1DJ  CAA  H8   single    0.913  0.020  1.066

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
 1DJ  H1   CAG  CAI  120.18  3.000
 1DJ  H1   CAG  CAE  119.36  3.000
 1DJ  CAI  CAG  CAE  120.46  3.000
 1DJ  H2   CAE  CAD  120.11  3.000
 1DJ  H2   CAE  CAG  119.71  3.000
 1DJ  CAD  CAE  CAG  120.18  3.000
 1DJ  H3   CAD  CAF  120.06  3.000
 1DJ  H3   CAD  CAE  120.29  3.000
 1DJ  CAF  CAD  CAE  119.65  3.000
 1DJ  H4   CAF  CAH  119.92  3.000
 1DJ  H4   CAF  CAD  120.17  3.000
 1DJ  CAH  CAF  CAD  119.91  3.000
 1DJ  H5   CAH  CAI  119.70  3.000
 1DJ  H5   CAH  CAF  119.71  3.000
 1DJ  CAI  CAH  CAF  120.60  3.000
 1DJ  CAJ  CAI  CAH  119.41  3.000
 1DJ  CAH  CAI  CAG  119.20  3.000
 1DJ  CAJ  CAI  CAG  121.26  3.000
 1DJ  H6   CAJ  CAC  107.55  3.000
 1DJ  H6   CAJ  OAB  105.38  3.000
 1DJ  CAC  CAJ  OAB  111.48  3.000
 1DJ  H6   CAJ  CAI  108.17  3.000
 1DJ  OAB  CAJ  CAI  112.06  3.000
 1DJ  CAC  CAJ  CAI  111.83  3.000
 1DJ  H7   OAB  CAJ  108.67  3.000
 1DJ  CAA  CAC  CAJ  180.00  3.000
 1DJ  H8   CAA  CAC  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
 1DJ  CONST_01  CAF  CAD  CAE  CAG    0.00  0.0  0
 1DJ  CONST_02  CAF  CAH  CAI  CAG    0.00  0.0  0
 1DJ  CONST_03  CAH  CAI  CAG  CAE    0.00  0.0  0
 1DJ  CONST_04  CAH  CAF  CAD  CAE    0.00  0.0  0
 1DJ  CONST_05  CAI  CAG  CAE  CAD    0.00  0.0  0
 1DJ  CONST_06  CAI  CAH  CAF  CAD    0.00  0.0  0
 1DJ  CONST_07  CAJ  CAI  CAG  CAE  180.00  0.0  0
 1DJ  CONST_08  CAJ  CAI  CAH  CAF  180.00  0.0  0
 1DJ  CONST_09  H3   CAD  CAE  CAG  180.00  0.0  0
 1DJ  CONST_10  H5   CAH  CAI  CAG  180.00  0.0  0
 1DJ  CONST_11  H4   CAF  CAD  CAE  180.00  0.0  0
 1DJ  CONST_12  H1   CAG  CAE  CAD  180.00  0.0  0
 1DJ  CONST_13  H2   CAE  CAD  CAF  180.00  0.0  0

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
 1DJ  chir_01  CAJ  CAC  CAI  OAB  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
 1DJ  plan-1  CAG  0.020
 1DJ  plan-1  CAE  0.020
 1DJ  plan-1  CAD  0.020
 1DJ  plan-1  CAF  0.020
 1DJ  plan-1  CAH  0.020
 1DJ  plan-1  CAI  0.020
 1DJ  plan-1  CAJ  0.020
 1DJ  plan-1  H1   0.020
 1DJ  plan-1  H2   0.020
 1DJ  plan-1  H3   0.020
 1DJ  plan-1  H4   0.020
 1DJ  plan-1  H5   0.020

