# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:05:14 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: tetrabutylphosphonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[P+](CCCC)(CCCC)CCCC
#
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
 4NE  4NE  'tetrabutylphosphonium    '  ligand  53  17  .  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_4NE
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
 4NE  C10   C  CH2   0  -0.665   1.4633  -0.0064  -1.0640
 4NE  C13   C  CH3   0  -0.665   5.2966  -0.0134  -0.4504
 4NE  C15   C  CH2   0  -0.434  -2.7865   0.0019  -0.2980
 4NE  C17   C  CH3   0  -0.665  -5.3064  -0.0038  -0.4823
 4NE  P01   P  P     1   0.840  -0.0056   0.0003  -0.0082
 4NE  C02   C  CH2   0  -0.665  -0.0119  -1.4625   1.0557
 4NE  C03   C  CH2   0  -0.434  -0.0213  -2.7800   0.2834
 4NE  C04   C  CH2   0  -0.418  -0.0239  -3.9798   1.2245
 4NE  C05   C  CH3   0  -0.665  -0.0373  -5.2997   0.4673
 4NE  C06   C  CH2   0  -0.665  -0.0044   1.4701   1.0463
 4NE  C07   C  CH2   0  -0.434   0.0017   2.7823   0.2652
 4NE  C08   C  CH2   0  -0.418   0.0029   3.9888   1.1978
 4NE  C09   C  CH3   0  -0.665   0.0050   5.3031   0.4311
 4NE  C11   C  CH2   0  -0.434   2.7760  -0.0115  -0.2835
 4NE  C12   C  CH2   0  -0.418   3.9820  -0.0145  -1.2167
 4NE  C14   C  CH2   0  -0.665  -1.4693   0.0003  -1.0709
 4NE  C16   C  CH2   0  -0.418  -3.9864   0.0019  -1.2391
 4NE  H10   H  HCH2  0   0.304   1.3875  -0.8808  -1.7160
 4NE  H10A  H  HCH2  0   0.304   1.3944   0.8687  -1.7161
 4NE  H13   H  HCH3  0   0.233   6.1509  -0.0206  -1.1273
 4NE  H13A  H  HCH3  0   0.222   5.3821   0.8718   0.1824
 4NE  H13B  H  HCH3  0   0.221   5.3773  -0.8902   0.1946
 4NE  H15   H  HCH2  0   0.242  -2.8427  -0.8739   0.3553
 4NE  H15A  H  HCH2  0   0.242  -2.8415   0.8788   0.3540
 4NE  H17   H  HCH3  0   0.234  -6.1559  -0.0033  -1.1652
 4NE  H17A  H  HCH3  0   0.221  -5.3920  -0.8871   0.1530
 4NE  H17B  H  HCH3  0   0.221  -5.3961   0.8748   0.1592
 4NE  H02   H  HCH2  0   0.304   0.8646  -1.3912   1.7055
 4NE  H02A  H  HCH2  0   0.304  -0.8847  -1.3813   1.7093
 4NE  H03   H  HCH2  0   0.243  -0.9004  -2.8308  -0.3664
 4NE  H03A  H  HCH2  0   0.243   0.8522  -2.8401  -0.3725
 4NE  H04   H  HCH2  0   0.226   0.8561  -3.9308   1.8717
 4NE  H04A  H  HCH2  0   0.226  -0.8952  -3.9191   1.8823
 4NE  H05   H  HCH3  0   0.221  -0.9215  -5.3801  -0.1676
 4NE  H05A  H  HCH3  0   0.221   0.8404  -5.3942  -0.1746
 4NE  H05B  H  HCH3  0   0.234  -0.0415  -6.1492   1.1502
 4NE  H06   H  HCH2  0   0.304  -0.8811   1.4006   1.6959
 4NE  H06A  H  HCH2  0   0.304   0.8682   1.3956   1.7010
 4NE  H07   H  HCH2  0   0.243   0.8799   2.8308  -0.3855
 4NE  H07A  H  HCH2  0   0.243  -0.8726   2.8361  -0.3902
 4NE  H08   H  HCH2  0   0.226  -0.8731   3.9396   1.8503
 4NE  H08A  H  HCH2  0   0.226   0.8782   3.9372   1.8512
 4NE  H09   H  HCH3  0   0.221   0.8855   5.3843  -0.2088
 4NE  H09A  H  HCH3  0   0.221  -0.8765   5.3877  -0.2070
 4NE  H09B  H  HCH3  0   0.234   0.0075   6.1577   1.1077
 4NE  H11   H  HCH2  0   0.243   2.8302   0.8639   0.3705
 4NE  H11A  H  HCH2  0   0.243   2.8243  -0.8886   0.3686
 4NE  H12   H  HCH2  0   0.226   3.9322   0.8599  -1.8714
 4NE  H12A  H  HCH2  0   0.226   3.9307  -0.8915  -1.8677
 4NE  H14   H  HCH2  0   0.305  -1.3939  -0.8753  -1.7214
 4NE  H14A  H  HCH2  0   0.305  -1.3930   0.8741  -1.7235
 4NE  H16   H  HCH2  0   0.226  -3.9332   0.8796  -1.8891
 4NE  H16A  H  HCH2  0   0.226  -3.9292  -0.8717  -1.8942

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
 4NE  C10  P01   single  1.809  0.020  1.809
 4NE  C10  C11   single  1.527  0.020  1.527
 4NE  C13  C12   single  1.522  0.020  1.522
 4NE  C15  C14   single  1.527  0.020  1.527
 4NE  C15  C16   single  1.525  0.020  1.525
 4NE  C17  C16   single  1.522  0.020  1.522
 4NE  P01  C02   single  1.809  0.020  1.809
 4NE  P01  C06   single  1.809  0.020  1.809
 4NE  P01  C14   single  1.809  0.020  1.809
 4NE  C02  C03   single  1.527  0.020  1.527
 4NE  C03  C04   single  1.525  0.020  1.525
 4NE  C04  C05   single  1.522  0.020  1.522
 4NE  C06  C07   single  1.527  0.020  1.527
 4NE  C07  C08   single  1.525  0.020  1.525
 4NE  C08  C09   single  1.522  0.020  1.522
 4NE  C11  C12   single  1.525  0.020  1.525
 4NE  C10  H10   single  0.970  0.020  1.090
 4NE  C10  H10A  single  0.970  0.020  1.090
 4NE  C13  H13   single  0.970  0.020  1.090
 4NE  C13  H13A  single  0.970  0.020  1.090
 4NE  C13  H13B  single  0.970  0.020  1.090
 4NE  C15  H15   single  0.970  0.020  1.090
 4NE  C15  H15A  single  0.970  0.020  1.090
 4NE  C17  H17   single  0.970  0.020  1.090
 4NE  C17  H17A  single  0.970  0.020  1.090
 4NE  C17  H17B  single  0.970  0.020  1.090
 4NE  C02  H02   single  0.970  0.020  1.090
 4NE  C02  H02A  single  0.970  0.020  1.090
 4NE  C03  H03   single  0.970  0.020  1.090
 4NE  C03  H03A  single  0.970  0.020  1.090
 4NE  C04  H04   single  0.970  0.020  1.090
 4NE  C04  H04A  single  0.970  0.020  1.090
 4NE  C05  H05   single  0.970  0.020  1.090
 4NE  C05  H05A  single  0.970  0.020  1.090
 4NE  C05  H05B  single  0.970  0.020  1.090
 4NE  C06  H06   single  0.970  0.020  1.090
 4NE  C06  H06A  single  0.970  0.020  1.090
 4NE  C07  H07   single  0.970  0.020  1.090
 4NE  C07  H07A  single  0.970  0.020  1.090
 4NE  C08  H08   single  0.970  0.020  1.090
 4NE  C08  H08A  single  0.970  0.020  1.090
 4NE  C09  H09   single  0.970  0.020  1.090
 4NE  C09  H09A  single  0.970  0.020  1.090
 4NE  C09  H09B  single  0.970  0.020  1.090
 4NE  C11  H11   single  0.970  0.020  1.090
 4NE  C11  H11A  single  0.970  0.020  1.090
 4NE  C12  H12   single  0.970  0.020  1.090
 4NE  C12  H12A  single  0.970  0.020  1.090
 4NE  C14  H14   single  0.970  0.020  1.090
 4NE  C14  H14A  single  0.970  0.020  1.090
 4NE  C16  H16   single  0.970  0.020  1.090
 4NE  C16  H16A  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
 4NE  H10A  C10  H10   106.26  3.000
 4NE  H10A  C10  C11   111.20  3.000
 4NE  H10   C10  C11   111.21  3.000
 4NE  H10A  C10  P01   107.09  3.000
 4NE  H10   C10  P01   107.14  3.000
 4NE  C11   C10  P01   113.56  3.000
 4NE  H13B  C13  H13A  107.64  3.000
 4NE  H13B  C13  H13   107.69  3.000
 4NE  H13A  C13  H13   107.70  3.000
 4NE  H13B  C13  C12   111.15  3.000
 4NE  H13A  C13  C12   111.11  3.000
 4NE  H13   C13  C12   111.37  3.000
 4NE  H15A  C15  H15   106.44  3.000
 4NE  H15A  C15  C16   109.16  3.000
 4NE  H15   C15  C16   109.16  3.000
 4NE  H15A  C15  C14   110.23  3.000
 4NE  H15   C15  C14   110.22  3.000
 4NE  C16   C15  C14   111.49  3.000
 4NE  H17B  C17  H17A  107.63  3.000
 4NE  H17B  C17  H17   107.69  3.000
 4NE  H17A  C17  H17   107.69  3.000
 4NE  H17B  C17  C16   111.14  3.000
 4NE  H17A  C17  C16   111.13  3.000
 4NE  H17   C17  C16   111.38  3.000
 4NE  C14   P01  C06   110.07  3.000
 4NE  C14   P01  C02   110.04  3.000
 4NE  C06   P01  C02   108.31  3.000
 4NE  C14   P01  C10   108.31  3.000
 4NE  C06   P01  C10   110.04  3.000
 4NE  C02   P01  C10   110.07  3.000
 4NE  H02A  C02  H02   106.25  3.000
 4NE  H02A  C02  C03   111.19  3.000
 4NE  H02   C02  C03   111.21  3.000
 4NE  H02A  C02  P01   107.11  3.000
 4NE  H02   C02  P01   107.10  3.000
 4NE  C03   C02  P01   113.59  3.000
 4NE  H03A  C03  H03   106.43  3.000
 4NE  H03A  C03  C04   109.15  3.000
 4NE  H03   C03  C04   109.18  3.000
 4NE  H03A  C03  C02   110.22  3.000
 4NE  H03   C03  C02   110.20  3.000
 4NE  C04   C03  C02   111.52  3.000
 4NE  H04A  C04  H04   106.42  3.000
 4NE  H04A  C04  C05   109.91  3.000
 4NE  H04   C04  C05   109.91  3.000
 4NE  H04A  C04  C03   109.20  3.000
 4NE  H04   C04  C03   109.18  3.000
 4NE  C05   C04  C03   112.05  3.000
 4NE  H05B  C05  H05A  107.70  3.000
 4NE  H05B  C05  H05   107.70  3.000
 4NE  H05A  C05  H05   107.64  3.000
 4NE  H05B  C05  C04   111.36  3.000
 4NE  H05A  C05  C04   111.14  3.000
 4NE  H05   C05  C04   111.13  3.000
 4NE  H06A  C06  H06   106.25  3.000
 4NE  H06A  C06  C07   111.20  3.000
 4NE  H06   C06  C07   111.21  3.000
 4NE  H06A  C06  P01   107.11  3.000
 4NE  H06   C06  P01   107.10  3.000
 4NE  C07   C06  P01   113.58  3.000
 4NE  H07A  C07  H07   106.44  3.000
 4NE  H07A  C07  C08   109.15  3.000
 4NE  H07   C07  C08   109.15  3.000
 4NE  H07A  C07  C06   110.21  3.000
 4NE  H07   C07  C06   110.21  3.000
 4NE  C08   C07  C06   111.53  3.000
 4NE  H08A  C08  H08   106.42  3.000
 4NE  H08A  C08  C09   109.92  3.000
 4NE  H08   C08  C09   109.92  3.000
 4NE  H08A  C08  C07   109.19  3.000
 4NE  H08   C08  C07   109.19  3.000
 4NE  C09   C08  C07   112.04  3.000
 4NE  H09B  C09  H09A  107.69  3.000
 4NE  H09B  C09  H09   107.68  3.000
 4NE  H09A  C09  H09   107.64  3.000
 4NE  H09B  C09  C08   111.37  3.000
 4NE  H09A  C09  C08   111.13  3.000
 4NE  H09   C09  C08   111.15  3.000
 4NE  H11A  C11  H11   106.44  3.000
 4NE  H11A  C11  C12   109.17  3.000
 4NE  H11   C11  C12   109.16  3.000
 4NE  H11A  C11  C10   110.20  3.000
 4NE  H11   C11  C10   110.21  3.000
 4NE  C12   C11  C10   111.53  3.000
 4NE  H12A  C12  H12   106.42  3.000
 4NE  H12A  C12  C11   109.20  3.000
 4NE  H12   C12  C11   109.19  3.000
 4NE  H12A  C12  C13   109.93  3.000
 4NE  H12   C12  C13   109.90  3.000
 4NE  C11   C12  C13   112.03  3.000
 4NE  H14A  C14  H14   106.26  3.000
 4NE  H14A  C14  P01   107.11  3.000
 4NE  H14   C14  P01   107.08  3.000
 4NE  H14A  C14  C15   111.19  3.000
 4NE  H14   C14  C15   111.19  3.000
 4NE  P01   C14  C15   113.62  3.000
 4NE  H16A  C16  H16   106.41  3.000
 4NE  H16A  C16  C17   109.90  3.000
 4NE  H16   C16  C17   109.93  3.000
 4NE  H16A  C16  C15   109.18  3.000
 4NE  H16   C16  C15   109.19  3.000
 4NE  C17   C16  C15   112.07  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
 4NE  Var_01  C03  C02  P01  C10   -59.98  30.0  3
 4NE  Var_02  C07  C06  P01  C10    59.61  30.0  3
 4NE  Var_03  C15  C14  P01  C10   179.84  30.0  3
 4NE  Var_04  C13  C12  C11  C10   179.75  30.0  3
 4NE  Var_05  C14  C15  C16  C17   179.70  30.0  1
 4NE  Var_06  C12  C11  C10  P01  -179.90  30.0  3
 4NE  Var_07  C04  C03  C02  P01   179.90  30.0  3
 4NE  Var_08  C08  C07  C06  P01  -179.99  30.0  3
 4NE  Var_09  C16  C15  C14  P01   179.99  30.0  1
 4NE  Var_10  C11  C10  P01  C02   -59.46  30.0  1
 4NE  Var_11  C05  C04  C03  C02   179.84  30.0  3
 4NE  Var_12  C09  C08  C07  C06  -179.84  30.0  3
 4NE  Var_13  H17  C17  C16  C15   179.98  30.0  3
 4NE  Var_14  H05  C05  C04  C03   -59.79  30.0  3
 4NE  Var_15  H09  C09  C08  C07   -59.83  30.0  3
 4NE  Var_16  H13  C13  C12  C11   179.72  30.0  3

