# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:44:59 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 1-chloropentane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCl
#
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
 7CL  7CL  '1-chloropentane          '  ligand  17  6  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7CL
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
 7CL  CL1  CL  CL    0  -0.188  -2.7645   0.0865  -0.0047
 7CL  C1   C   CH2   0  -0.448  -1.1510  -0.7244   0.0251
 7CL  C2   C   CH2   0  -0.415  -0.0276   0.2877   0.0037
 7CL  C3   C   CH2   0  -0.418   1.3313  -0.4056   0.0273
 7CL  C4   C   CH2   0  -0.419   2.4945   0.5792   0.0083
 7CL  C5   C   CH3   0  -0.662   3.8481  -0.1165   0.0366
 7CL  H1   H   HCH2  0   0.277  -1.1261  -1.3338   0.9264
 7CL  H1A  H   HCH2  0   0.277  -1.1167  -1.3815  -0.8416
 7CL  H2   H   HCH2  0   0.234  -0.1116   0.9088  -0.8919
 7CL  H2A  H   HCH2  0   0.234  -0.1195   0.9543   0.8652
 7CL  H3   H   HCH2  0   0.218   1.4060  -1.0372   0.9191
 7CL  H3A  H   HCH2  0   0.218   1.4146  -1.0799  -0.8317
 7CL  H4   H   HCH2  0   0.215   2.4212   1.2079  -0.8841
 7CL  H4A  H   HCH2  0   0.215   2.4093   1.2549   0.8644
 7CL  H5   H   HCH3  0   0.228   4.6688   0.6011   0.0168
 7CL  H5A  H   HCH3  0   0.217   3.9600  -0.7227   0.9378
 7CL  H5B  H   HCH3  0   0.217   3.9681  -0.7801  -0.8221

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
 7CL  C1  CL1  single  1.806  0.020  1.806
 7CL  C2  C1   single  1.512  0.020  1.512
 7CL  C1  H1   single  0.970  0.020  1.090
 7CL  C1  H1A  single  0.970  0.020  1.090
 7CL  C3  C2   single  1.526  0.020  1.526
 7CL  C2  H2   single  0.970  0.020  1.090
 7CL  C2  H2A  single  0.970  0.020  1.090
 7CL  C4  C3   single  1.524  0.020  1.524
 7CL  C3  H3   single  0.970  0.020  1.090
 7CL  C3  H3A  single  0.970  0.020  1.090
 7CL  C4  C5   single  1.522  0.020  1.522
 7CL  C4  H4   single  0.970  0.020  1.090
 7CL  C4  H4A  single  0.970  0.020  1.090
 7CL  C5  H5   single  0.970  0.020  1.090
 7CL  C5  H5A  single  0.970  0.020  1.090
 7CL  C5  H5B  single  0.970  0.020  1.090

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
 7CL  H1A  C1  H1   108.71  3.000
 7CL  H1A  C1  C2   111.68  3.000
 7CL  H1   C1  C2   111.69  3.000
 7CL  H1A  C1  CL1  106.62  3.000
 7CL  H1   C1  CL1  106.59  3.000
 7CL  C2   C1  CL1  111.28  3.000
 7CL  H2A  C2  H2   107.03  3.000
 7CL  H2A  C2  C3   109.86  3.000
 7CL  H2   C2  C3   109.83  3.000
 7CL  H2A  C2  C1   109.55  3.000
 7CL  H2   C2  C1   109.56  3.000
 7CL  C3   C2  C1   110.93  3.000
 7CL  H3A  C3  H3   106.16  3.000
 7CL  H3A  C3  C4   109.27  3.000
 7CL  H3   C3  C4   109.31  3.000
 7CL  H3A  C3  C2   109.59  3.000
 7CL  H3   C3  C2   109.60  3.000
 7CL  C4   C3  C2   112.70  3.000
 7CL  H4A  C4  H4   106.15  3.000
 7CL  H4A  C4  C5   109.69  3.000
 7CL  H4   C4  C5   109.71  3.000
 7CL  H4A  C4  C3   109.27  3.000
 7CL  H4   C4  C3   109.29  3.000
 7CL  C5   C4  C3   112.52  3.000
 7CL  H5B  C5  H5A  107.48  3.000
 7CL  H5B  C5  H5   107.63  3.000
 7CL  H5A  C5  H5   107.65  3.000
 7CL  H5B  C5  C4   111.16  3.000
 7CL  H5A  C5  C4   111.11  3.000
 7CL  H5   C5  C4   111.61  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
 7CL  Var_01  C3  C2  C1  CL1  -179.93  30.0  3
 7CL  Var_02  C4  C3  C2  C1   -179.94  30.0  1
 7CL  Var_03  C5  C4  C3  C2    179.81  30.0  1
 7CL  Var_04  H5  C5  C4  C3    179.67  30.0  3

