# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:44:51 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: triethylphosphane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCP(CC)CC
#
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
 3EP  3EP  'triethylphosphane        '  ligand  22  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3EP
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
 3EP  P1   P  P     0   0.361   0.0317  -0.4350  -0.0263
 3EP  C1   C  CH2   0  -0.639   1.5353   0.4701   0.5733
 3EP  C2   C  CH3   0  -0.662   2.8063   0.0302  -0.1449
 3EP  C3   C  CH2   0  -0.637  -1.2740   0.3392   1.0401
 3EP  C4   C  CH3   0  -0.662  -1.2301  -0.1532   2.4823
 3EP  C5   C  CH2   0  -0.639  -0.2802   0.4667  -1.6176
 3EP  C6   C  CH3   0  -0.662  -1.4892  -0.0709  -2.3741
 3EP  H12  H  HCH2  0   0.251   1.6341   0.2690   1.6426
 3EP  H11  H  HCH2  0   0.243   1.3858   1.5489   0.4683
 3EP  H23  H  HCH3  0   0.236   3.6769   0.5568   0.2477
 3EP  H22  H  HCH3  0   0.226   2.9808  -1.0394  -0.0211
 3EP  H21  H  HCH3  0   0.225   2.7600   0.2336  -1.2155
 3EP  H32  H  HCH2  0   0.243  -1.1832   1.4292   0.9997
 3EP  H31  H  HCH2  0   0.250  -2.2439   0.0881   0.6036
 3EP  H43  H  HCH3  0   0.236  -2.0337   0.2939   3.0690
 3EP  H42  H  HCH3  0   0.226  -1.3469  -1.2365   2.5371
 3EP  H41  H  HCH3  0   0.225  -0.2905   0.1023   2.9738
 3EP  H52  H  HCH2  0   0.243  -0.3982   1.5352  -1.4126
 3EP  H51  H  HCH2  0   0.251   0.6128   0.3635  -2.2390
 3EP  H63  H  HCH3  0   0.236  -1.6502   0.4874  -3.2972
 3EP  H62  H  HCH3  0   0.226  -1.3562  -1.1198  -2.6419
 3EP  H61  H  HCH3  0   0.224  -2.4058   0.0051  -1.7877

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
 3EP  P1  C1   single  1.855  0.020  1.855
 3EP  P1  C3   single  1.855  0.020  1.855
 3EP  P1  C5   single  1.855  0.020  1.855
 3EP  C1  C2   single  1.525  0.020  1.525
 3EP  C1  H12  single  0.970  0.020  1.090
 3EP  C1  H11  single  0.970  0.020  1.090
 3EP  C2  H23  single  0.970  0.020  1.090
 3EP  C2  H22  single  0.970  0.020  1.090
 3EP  C2  H21  single  0.970  0.020  1.090
 3EP  C3  C4   single  1.525  0.020  1.525
 3EP  C3  H32  single  0.970  0.020  1.090
 3EP  C3  H31  single  0.970  0.020  1.090
 3EP  C4  H43  single  0.970  0.020  1.090
 3EP  C4  H42  single  0.970  0.020  1.090
 3EP  C4  H41  single  0.970  0.020  1.090
 3EP  C5  C6   single  1.524  0.020  1.524
 3EP  C5  H52  single  0.970  0.020  1.090
 3EP  C5  H51  single  0.970  0.020  1.090
 3EP  C6  H63  single  0.970  0.020  1.090
 3EP  C6  H62  single  0.970  0.020  1.090
 3EP  C6  H61  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
 3EP  C5   P1  C3    99.90  3.000
 3EP  C5   P1  C1   100.16  3.000
 3EP  C3   P1  C1   100.44  3.000
 3EP  H11  C1  H12  106.72  3.000
 3EP  H11  C1  C2   110.68  3.000
 3EP  H12  C1  C2   109.42  3.000
 3EP  H11  C1  P1   109.84  3.000
 3EP  H12  C1  P1   107.45  3.000
 3EP  C2   C1  P1   112.50  3.000
 3EP  H21  C2  H22  107.52  3.000
 3EP  H21  C2  H23  107.28  3.000
 3EP  H22  C2  H23  107.75  3.000
 3EP  H21  C2  C1   111.91  3.000
 3EP  H22  C2  C1   111.28  3.000
 3EP  H23  C2  C1   110.89  3.000
 3EP  H31  C3  H32  106.71  3.000
 3EP  H31  C3  C4   109.22  3.000
 3EP  H32  C3  C4   110.74  3.000
 3EP  H31  C3  P1   107.41  3.000
 3EP  H32  C3  P1   109.64  3.000
 3EP  C4   C3  P1   112.88  3.000
 3EP  H41  C4  H42  107.59  3.000
 3EP  H41  C4  H43  107.23  3.000
 3EP  H42  C4  H43  107.53  3.000
 3EP  H41  C4  C3   112.05  3.000
 3EP  H42  C4  C3   111.42  3.000
 3EP  H43  C4  C3   110.81  3.000
 3EP  H51  C5  H52  106.67  3.000
 3EP  H51  C5  C6   109.42  3.000
 3EP  H52  C5  C6   110.60  3.000
 3EP  H51  C5  P1   107.72  3.000
 3EP  H52  C5  P1   109.39  3.000
 3EP  C6   C5  P1   112.81  3.000
 3EP  H61  C6  H62  107.54  3.000
 3EP  H61  C6  H63  107.17  3.000
 3EP  H62  C6  H63  107.61  3.000
 3EP  H61  C6  C5   112.03  3.000
 3EP  H62  C6  C5   111.37  3.000
 3EP  H63  C6  C5   110.89  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
 3EP  Var_01  C4   C3  P1  C1   -74.51  30.0  3
 3EP  Var_02  C6   C5  P1  C1   179.63  30.0  3
 3EP  Var_03  C3   P1  C1  C2   179.98  30.0  2
 3EP  Var_04  H23  C2  C1  P1  -178.33  30.0  3
 3EP  Var_05  H43  C4  C3  P1  -177.87  30.0  3
 3EP  Var_06  H63  C6  C5  P1   179.38  30.0  3

