# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:06:21 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: (2S)-2-phenylpropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C=O)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
 1LP  1LP  '(2S)-2-phenylpropanal    '  ligand  20  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1LP
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
 1LP  O2    O  O     0  -0.371  -1.2497  -0.7877   2.7585
 1LP  C1    C  C1    0   0.215  -0.2659  -0.6154   2.0860
 1LP  C2    C  CH1   0  -0.449   0.0631   0.6497   1.3312
 1LP  C3    C  CH3   0  -0.656   1.4133   1.1875   1.8088
 1LP  C1'   C  CR6   0   0.134   0.0334   0.3151  -0.1437
 1LP  C6'   C  CR16  0  -0.303  -1.0495   0.7190  -0.9217
 1LP  C5'   C  CR16  0  -0.239  -1.1116   0.4048  -2.2723
 1LP  C4'   C  CR16  0  -0.267  -0.0935  -0.3320  -2.8631
 1LP  C3'   C  CR16  0  -0.238   0.9844  -0.7498  -2.0942
 1LP  C2'   C  CR16  0  -0.308   1.0475  -0.4295  -0.7445
 1LP  H1C1  H  H     0   0.186   0.4915  -1.4143   1.9685
 1LP  H2    H  HCH1  0   0.275  -0.7166   1.3847   1.5427
 1LP  H3C1  H  HCH3  0   0.233   2.2049   0.4416   1.7319
 1LP  H3C2  H  HCH3  0   0.254   1.7069   2.0517   1.2142
 1LP  H3C3  H  HCH3  0   0.252   1.3541   1.4977   2.8521
 1LP  H6'   H  HCR6  0   0.256  -1.8500   1.2893  -0.4656
 1LP  H5'   H  HCR6  0   0.258  -1.9561   0.7366  -2.8625
 1LP  H4'   H  HCR6  0   0.258  -0.1398  -0.5787  -3.9158
 1LP  H3'   H  HCR6  0   0.258   1.7821  -1.3254  -2.5456
 1LP  H2'   H  HCR6  0   0.254   1.8992  -0.7654  -0.1657

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
 1LP  O2   C1    double    1.204  0.020  1.204
 1LP  C1   C2    single    1.509  0.020  1.509
 1LP  C1   H1C1  single    0.930  0.020  1.080
 1LP  C2   C3    single    1.530  0.020  1.530
 1LP  C2   C1'   single    1.513  0.020  1.513
 1LP  C2   H2    single    0.970  0.020  1.090
 1LP  C3   H3C1  single    0.970  0.020  1.090
 1LP  C3   H3C2  single    0.970  0.020  1.090
 1LP  C3   H3C3  single    0.970  0.020  1.090
 1LP  C1'  C6'   aromatic  1.393  0.020  1.393
 1LP  C1'  C2'   aromatic  1.394  0.020  1.394
 1LP  C6'  C5'   aromatic  1.388  0.020  1.388
 1LP  C6'  H6'   single    0.930  0.020  1.080
 1LP  C5'  C4'   aromatic  1.389  0.020  1.389
 1LP  C5'  H5'   single    0.930  0.020  1.080
 1LP  C4'  C3'   aromatic  1.388  0.020  1.388
 1LP  C4'  H4'   single    0.930  0.020  1.080
 1LP  C3'  C2'   aromatic  1.389  0.020  1.389
 1LP  C3'  H3'   single    0.930  0.020  1.080
 1LP  C2'  H2'   single    0.930  0.020  1.080

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
 1LP  H1C1  C1   C2    113.74  3.000
 1LP  H1C1  C1   O2    120.99  3.000
 1LP  C2    C1   O2    125.26  3.000
 1LP  H2    C2   C1'   108.88  3.000
 1LP  H2    C2   C3    109.46  3.000
 1LP  C1'   C2   C3    113.54  3.000
 1LP  H2    C2   C1    108.16  3.000
 1LP  C1'   C2   C1    107.33  3.000
 1LP  C3    C2   C1    109.32  3.000
 1LP  H3C3  C3   H3C2  108.13  3.000
 1LP  H3C3  C3   H3C1  107.55  3.000
 1LP  H3C2  C3   H3C1  107.97  3.000
 1LP  H3C3  C3   C2    110.54  3.000
 1LP  H3C2  C3   C2    110.27  3.000
 1LP  H3C1  C3   C2    112.23  3.000
 1LP  C2'   C1'  C6'   118.65  3.000
 1LP  C2'   C1'  C2    121.60  3.000
 1LP  C6'   C1'  C2    119.71  3.000
 1LP  H6'   C6'  C5'   119.71  3.000
 1LP  H6'   C6'  C1'   119.45  3.000
 1LP  C5'   C6'  C1'   120.83  3.000
 1LP  H5'   C5'  C4'   120.18  3.000
 1LP  H5'   C5'  C6'   119.74  3.000
 1LP  C4'   C5'  C6'   120.08  3.000
 1LP  H4'   C4'  C3'   120.22  3.000
 1LP  H4'   C4'  C5'   120.22  3.000
 1LP  C3'   C4'  C5'   119.55  3.000
 1LP  H3'   C3'  C2'   119.64  3.000
 1LP  H3'   C3'  C4'   120.08  3.000
 1LP  C2'   C3'  C4'   120.27  3.000
 1LP  H2'   C2'  C3'   118.92  3.000
 1LP  H2'   C2'  C1'   120.48  3.000
 1LP  C3'   C2'  C1'   120.60  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
 1LP  CONST_01  C4'  C5'  C6'  C1'    0.00  0.0  0
 1LP  CONST_02  C4'  C3'  C2'  C1'    0.00  0.0  0
 1LP  CONST_03  C3'  C2'  C1'  C6'    0.00  0.0  0
 1LP  CONST_04  C3'  C4'  C5'  C6'    0.00  0.0  0
 1LP  CONST_05  C2'  C1'  C6'  C5'    0.00  0.0  0
 1LP  CONST_06  C2'  C3'  C4'  C5'    0.00  0.0  0
 1LP  CONST_07  C5'  C6'  C1'  C2   180.00  0.0  0
 1LP  CONST_08  C3'  C2'  C1'  C2   180.00  0.0  0
 1LP  CONST_09  H5'  C5'  C6'  C1'  180.00  0.0  0
 1LP  CONST_10  H3'  C3'  C2'  C1'  180.00  0.0  0
 1LP  CONST_11  H2'  C2'  C1'  C6'  180.00  0.0  0
 1LP  CONST_12  H4'  C4'  C5'  C6'  180.00  0.0  0
 1LP  CONST_13  H6'  C6'  C5'  C4'  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
 1LP  chir_01  C2  C1  C3  C1'  negativ

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
 1LP  plan-1  C2    0.020
 1LP  plan-1  C1'   0.020
 1LP  plan-1  C6'   0.020
 1LP  plan-1  C5'   0.020
 1LP  plan-1  C4'   0.020
 1LP  plan-1  C3'   0.020
 1LP  plan-1  C2'   0.020
 1LP  plan-1  H6'   0.020
 1LP  plan-1  H5'   0.020
 1LP  plan-1  H4'   0.020
 1LP  plan-1  H3'   0.020
 1LP  plan-1  H2'   0.020
 1LP  plan-2  O2    0.020
 1LP  plan-2  C1    0.020
 1LP  plan-2  C2    0.020
 1LP  plan-2  H1C1  0.020

