# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 06:45:11 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 2,2'-oxydi(ethyn-1-ol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC#COC#CO
#
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
 8LD  8LD  '2,2'-oxydi(ethyn-1-ol)   '  ligand  9  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8LD
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
 8LD  OAA  O  OH1   0  -0.566  -3.2872  -0.6292  -0.2273
 8LD  CAC  C  CSP   0   0.129  -2.1472  -0.0071  -0.1748
 8LD  CAE  C  CSP   0   0.127  -1.0944   0.5541  -0.1953
 8LD  OAG  O  O2    0  -0.399   0.0284   1.2481  -0.2163
 8LD  CAF  C  CSP   0   0.127   1.1530   0.5582  -0.1684
 8LD  CAD  C  CSP   0   0.130   2.2065  -0.0001  -0.1237
 8LD  OAB  O  OH1   0  -0.566   3.3494  -0.6182  -0.1541
 8LD  H1   H  HOH1  0   0.509  -3.6449  -0.7637   0.6612
 8LD  H2   H  HOH1  0   0.509   3.6957  -0.7447   0.7401

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
 8LD  OAB  CAD  single  1.300  0.020  1.300
 8LD  CAD  CAF  triple  1.193  0.020  1.193
 8LD  CAF  OAG  single  1.320  0.020  1.320
 8LD  OAG  CAE  single  1.320  0.020  1.320
 8LD  CAE  CAC  triple  1.193  0.020  1.193
 8LD  CAC  OAA  single  1.300  0.020  1.300
 8LD  OAA  H1   single  0.850  0.020  0.980
 8LD  OAB  H2   single  0.850  0.020  0.980

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
 8LD  H1   OAA  CAC  110.72  3.000
 8LD  CAE  CAC  OAA  180.00  3.000
 8LD  OAG  CAE  CAC  180.00  3.000
 8LD  CAF  OAG  CAE  116.69  3.000
 8LD  CAD  CAF  OAG  180.00  3.000
 8LD  OAB  CAD  CAF  180.00  3.000
 8LD  H2   OAB  CAD  110.82  3.000

