# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:11:14 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccccc1
#
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
 HCI  HCI  '3-phenylpropanoic acid   '  ligand  21  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HCI
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
 HCI  C1   C  C     0   0.551   2.8999  -0.0142  -0.0954
 HCI  O1   O  O     0  -0.445   3.3599   0.1034   1.0130
 HCI  O2   O  OH1   0  -0.596   3.6530  -0.1412  -1.1838
 HCI  C2   C  CH2   0  -0.573   1.4336  -0.0328  -0.4287
 HCI  C3   C  CH2   0  -0.509   0.5308   0.0403   0.7975
 HCI  C1'  C  CR6   0   0.126  -0.9196   0.0214   0.3985
 HCI  C2'  C  CR16  0  -0.304  -1.5711  -1.1842   0.1456
 HCI  C3'  C  CR16  0  -0.240  -2.8982  -1.2057  -0.2614
 HCI  C4'  C  CR16  0  -0.273  -3.5974  -0.0161  -0.4224
 HCI  C5'  C  CR16  0  -0.239  -2.9592   1.1915  -0.1722
 HCI  C6'  C  CR16  0  -0.310  -1.6309   1.2074   0.2340
 HCI  HO2  H  HOH1  0   0.479   4.5909  -0.1185  -0.9421
 HCI  H21  H  HCH2  0   0.288   1.2294   0.8022  -1.1063
 HCI  H22  H  HCH2  0   0.284   1.2246  -0.9364  -1.0086
 HCI  H31  H  HCH2  0   0.253   0.7428  -0.7999   1.4621
 HCI  H32  H  HCH2  0   0.253   0.7472   0.9501   1.3600
 HCI  H2'  H  HCR6  0   0.247  -1.0356  -2.1183   0.2728
 HCI  H3'  H  HCR6  0   0.253  -3.3874  -2.1528  -0.4504
 HCI  H4'  H  HCR6  0   0.254  -4.6330  -0.0300  -0.7371
 HCI  H5'  H  HCR6  0   0.253  -3.4965   2.1237  -0.2922
 HCI  H6'  H  HCR6  0   0.247  -1.1427   2.1548   0.4312

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
 HCI  C1   O1   double    1.206  0.020  1.206
 HCI  C1   O2   single    1.330  0.020  1.330
 HCI  C1   C2   single    1.504  0.020  1.504
 HCI  O2   HO2  single    0.850  0.020  0.980
 HCI  C2   C3   single    1.524  0.020  1.524
 HCI  C2   H21  single    0.970  0.020  1.090
 HCI  C2   H22  single    0.970  0.020  1.090
 HCI  C3   C1'  single    1.504  0.020  1.504
 HCI  C3   H31  single    0.970  0.020  1.090
 HCI  C3   H32  single    0.970  0.020  1.090
 HCI  C1'  C2'  aromatic  1.394  0.020  1.394
 HCI  C1'  C6'  aromatic  1.393  0.020  1.393
 HCI  C2'  C3'  aromatic  1.388  0.020  1.388
 HCI  C2'  H2'  single    0.930  0.020  1.080
 HCI  C3'  C4'  aromatic  1.389  0.020  1.389
 HCI  C3'  H3'  single    0.930  0.020  1.080
 HCI  C4'  C5'  aromatic  1.389  0.020  1.389
 HCI  C4'  H4'  single    0.930  0.020  1.080
 HCI  C5'  C6'  aromatic  1.389  0.020  1.389
 HCI  C5'  H5'  single    0.930  0.020  1.080
 HCI  C6'  H6'  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
 HCI  C2   C1   O2   111.69  3.000
 HCI  C2   C1   O1   125.23  3.000
 HCI  O2   C1   O1   123.07  3.000
 HCI  HO2  O2   C1   109.99  3.000
 HCI  H22  C2   H21  105.44  3.000
 HCI  H22  C2   C3   110.66  3.000
 HCI  H21  C2   C3   110.54  3.000
 HCI  H22  C2   C1   108.30  3.000
 HCI  H21  C2   C1   108.04  3.000
 HCI  C3   C2   C1   113.49  3.000
 HCI  H32  C3   H31  106.81  3.000
 HCI  H32  C3   C1'  109.77  3.000
 HCI  H31  C3   C1'  109.81  3.000
 HCI  H32  C3   C2   109.70  3.000
 HCI  H31  C3   C2   109.74  3.000
 HCI  C1'  C3   C2   110.92  3.000
 HCI  C6'  C1'  C2'  118.46  3.000
 HCI  C6'  C1'  C3   120.87  3.000
 HCI  C2'  C1'  C3   120.64  3.000
 HCI  H2'  C2'  C3'  119.55  3.000
 HCI  H2'  C2'  C1'  119.55  3.000
 HCI  C3'  C2'  C1'  120.90  3.000
 HCI  H3'  C3'  C4'  120.10  3.000
 HCI  H3'  C3'  C2'  119.78  3.000
 HCI  C4'  C3'  C2'  120.12  3.000
 HCI  H4'  C4'  C5'  120.22  3.000
 HCI  H4'  C4'  C3'  120.28  3.000
 HCI  C5'  C4'  C3'  119.50  3.000
 HCI  H5'  C5'  C6'  119.81  3.000
 HCI  H5'  C5'  C4'  120.05  3.000
 HCI  C6'  C5'  C4'  120.14  3.000
 HCI  H6'  C6'  C5'  119.60  3.000
 HCI  H6'  C6'  C1'  119.52  3.000
 HCI  C5'  C6'  C1'  120.88  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
 HCI  CONST_01  C4'  C3'  C2'  C1'    0.00   0.0  0
 HCI  CONST_02  C4'  C5'  C6'  C1'    0.00   0.0  0
 HCI  CONST_03  C5'  C6'  C1'  C2'    0.00   0.0  0
 HCI  CONST_04  C5'  C4'  C3'  C2'    0.00   0.0  0
 HCI  CONST_05  C6'  C1'  C2'  C3'    0.00   0.0  0
 HCI  CONST_06  C6'  C5'  C4'  C3'    0.00   0.0  0
 HCI  CONST_07  C3'  C2'  C1'  C3   180.00   0.0  0
 HCI  CONST_08  C5'  C6'  C1'  C3   180.00   0.0  0
 HCI  CONST_09  H3'  C3'  C2'  C1'  180.00   0.0  0
 HCI  CONST_10  H5'  C5'  C6'  C1'  180.00   0.0  0
 HCI  CONST_11  H6'  C6'  C1'  C2'  180.00   0.0  0
 HCI  CONST_12  H4'  C4'  C3'  C2'  180.00   0.0  0
 HCI  CONST_13  H2'  C2'  C3'  C4'  180.00   0.0  0
 HCI  CONST_14  HO2  O2   C1   O1     0.00   0.0  0
 HCI  Var_01    C2'  C1'  C3   C2    83.38  30.0  2
 HCI  Var_02    C1'  C3   C2   C1   179.85  30.0  3
 HCI  Var_03    C3   C2   C1   O1    -3.06  30.0  3

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
 HCI  plan-1  C3   0.020
 HCI  plan-1  C1'  0.020
 HCI  plan-1  C2'  0.020
 HCI  plan-1  C3'  0.020
 HCI  plan-1  C4'  0.020
 HCI  plan-1  C5'  0.020
 HCI  plan-1  C6'  0.020
 HCI  plan-1  H2'  0.020
 HCI  plan-1  H3'  0.020
 HCI  plan-1  H4'  0.020
 HCI  plan-1  H5'  0.020
 HCI  plan-1  H6'  0.020
 HCI  plan-2  C1   0.020
 HCI  plan-2  O1   0.020
 HCI  plan-2  O2   0.020
 HCI  plan-2  C2   0.020
 HCI  plan-2  HO2  0.020

