# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 23:55:38 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: tetradecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC
#
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
 C14  C14  'tetradecane              '  ligand  44  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C14
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
 C14  C01   C  CH3   0  -0.662  -0.3519  -0.0016   8.2621
 C14  C02   C  CH2   0  -0.419   0.4891   0.0041   6.9929
 C14  C03   C  CH2   0  -0.406  -0.3581   0.0016   5.7259
 C14  C04   C  CH2   0  -0.412   0.4669   0.0089   4.4451
 C14  C05   C  CH2   0  -0.411  -0.3858   0.0061   3.1821
 C14  C06   C  CH2   0  -0.412   0.4359   0.0136   1.8990
 C14  C07   C  CH2   0  -0.412  -0.4189   0.0085   0.6375
 C14  C08   C  CH2   0  -0.412   0.4015   0.0162  -0.6463
 C14  C09   C  CH2   0  -0.412  -0.4534   0.0112  -1.9077
 C14  C10   C  CH2   0  -0.411   0.3683   0.0176  -3.1909
 C14  C11   C  CH2   0  -0.412  -0.4845   0.0151  -4.4538
 C14  C12   C  CH2   0  -0.406   0.3405   0.0193  -5.7347
 C14  C13   C  CH2   0  -0.419  -0.5068   0.0168  -7.0016
 C14  C14   C  CH3   0  -0.662   0.3341   0.0227  -8.2709
 C14  H011  H  HCH3  0   0.225   0.2686  -0.0002   9.1591
 C14  H012  H  HCH3  0   0.215  -0.9999   0.8759   8.3077
 C14  H013  H  HCH3  0   0.215  -0.9919  -0.8853   8.3048
 C14  H021  H  HCH2  0   0.210   1.1433   0.8817   6.9888
 C14  H022  H  HCH2  0   0.210   1.1515  -0.8672   6.9865
 C14  H031  H  HCH2  0   0.205  -1.0127  -0.8775   5.7311
 C14  H032  H  HCH2  0   0.205  -1.0233   0.8727   5.7345
 C14  H041  H  HCH2  0   0.206   1.1211   0.8881   4.4394
 C14  H042  H  HCH2  0   0.206   1.1315  -0.8625   4.4360
 C14  H051  H  HCH2  0   0.206  -1.0403  -0.8730   3.1886
 C14  H052  H  HCH2  0   0.206  -1.0506   0.8774   3.1919
 C14  H061  H  HCH2  0   0.206   1.0886   0.8939   1.8911
 C14  H062  H  HCH2  0   0.206   1.1020  -0.8566   1.8894
 C14  H071  H  HCH2  0   0.206  -1.0720  -0.8717   0.6455
 C14  H072  H  HCH2  0   0.206  -1.0850   0.8788   0.6477
 C14  H081  H  HCH2  0   0.206   1.0543   0.8966  -0.6545
 C14  H082  H  HCH2  0   0.206   1.0679  -0.8539  -0.6565
 C14  H091  H  HCH2  0   0.206  -1.1069  -0.8685  -1.8996
 C14  H092  H  HCH2  0   0.206  -1.1188   0.8820  -1.8983
 C14  H101  H  HCH2  0   0.206   1.0232   0.8963  -3.1975
 C14  H102  H  HCH2  0   0.206   1.0324  -0.8542  -3.2005
 C14  H111  H  HCH2  0   0.206  -1.1406  -0.8627  -4.4469
 C14  H112  H  HCH2  0   0.206  -1.1472   0.8879  -4.4460
 C14  H121  H  HCH2  0   0.205   0.9972   0.8969  -5.7409
 C14  H122  H  HCH2  0   0.205   1.0038  -0.8533  -5.7422
 C14  H131  H  HCH2  0   0.210  -1.1609  -0.8609  -6.9975
 C14  H132  H  HCH2  0   0.210  -1.1693   0.8879  -6.9949
 C14  H141  H  HCH3  0   0.225  -0.2867   0.0203  -9.1677
 C14  H142  H  HCH3  0   0.215   0.9733   0.9067  -8.3143
 C14  H143  H  HCH3  0   0.215   0.9826  -0.8545  -8.3161

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
 C14  C01  C02   single  1.523  0.020  1.523
 C14  C01  H011  single  0.970  0.020  1.090
 C14  C01  H012  single  0.970  0.020  1.090
 C14  C01  H013  single  0.970  0.020  1.090
 C14  C02  C03   single  1.524  0.020  1.524
 C14  C02  H021  single  0.970  0.020  1.090
 C14  C02  H022  single  0.970  0.020  1.090
 C14  C03  C04   single  1.524  0.020  1.524
 C14  C03  H031  single  0.970  0.020  1.090
 C14  C03  H032  single  0.970  0.020  1.090
 C14  C04  C05   single  1.524  0.020  1.524
 C14  C04  H041  single  0.970  0.020  1.090
 C14  C04  H042  single  0.970  0.020  1.090
 C14  C05  C06   single  1.524  0.020  1.524
 C14  C05  H051  single  0.970  0.020  1.090
 C14  C05  H052  single  0.970  0.020  1.090
 C14  C06  C07   single  1.524  0.020  1.524
 C14  C06  H061  single  0.970  0.020  1.090
 C14  C06  H062  single  0.970  0.020  1.090
 C14  C07  C08   single  1.524  0.020  1.524
 C14  C07  H071  single  0.970  0.020  1.090
 C14  C07  H072  single  0.970  0.020  1.090
 C14  C08  C09   single  1.524  0.020  1.524
 C14  C08  H081  single  0.970  0.020  1.090
 C14  C08  H082  single  0.970  0.020  1.090
 C14  C09  C10   single  1.524  0.020  1.524
 C14  C09  H091  single  0.970  0.020  1.090
 C14  C09  H092  single  0.970  0.020  1.090
 C14  C10  C11   single  1.524  0.020  1.524
 C14  C10  H101  single  0.970  0.020  1.090
 C14  C10  H102  single  0.970  0.020  1.090
 C14  C11  C12   single  1.524  0.020  1.524
 C14  C11  H111  single  0.970  0.020  1.090
 C14  C11  H112  single  0.970  0.020  1.090
 C14  C12  C13   single  1.524  0.020  1.524
 C14  C12  H121  single  0.970  0.020  1.090
 C14  C12  H122  single  0.970  0.020  1.090
 C14  C13  C14   single  1.523  0.020  1.523
 C14  C13  H131  single  0.970  0.020  1.090
 C14  C13  H132  single  0.970  0.020  1.090
 C14  C14  H141  single  0.970  0.020  1.090
 C14  C14  H142  single  0.970  0.020  1.090
 C14  C14  H143  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
 C14  H013  C01  H012  107.52  3.000
 C14  H013  C01  H011  107.60  3.000
 C14  H012  C01  H011  107.59  3.000
 C14  H013  C01  C02   111.06  3.000
 C14  H012  C01  C02   111.07  3.000
 C14  H011  C01  C02   111.80  3.000
 C14  H022  C02  H021  106.05  3.000
 C14  H022  C02  C03   109.29  3.000
 C14  H021  C02  C03   109.29  3.000
 C14  H022  C02  C01   109.64  3.000
 C14  H021  C02  C01   109.65  3.000
 C14  C03   C02  C01   112.70  3.000
 C14  H032  C03  H031  105.96  3.000
 C14  H032  C03  C04   109.35  3.000
 C14  H031  C03  C04   109.34  3.000
 C14  H032  C03  C02   109.24  3.000
 C14  H031  C03  C02   109.23  3.000
 C14  C04   C03  C02   113.44  3.000
 C14  H042  C04  H041  106.01  3.000
 C14  H042  C04  C05   109.33  3.000
 C14  H041  C04  C05   109.34  3.000
 C14  H042  C04  C03   109.36  3.000
 C14  H041  C04  C03   109.36  3.000
 C14  C05   C04  C03   113.19  3.000
 C14  H052  C05  H051  105.99  3.000
 C14  H052  C05  C06   109.31  3.000
 C14  H051  C05  C06   109.33  3.000
 C14  H052  C05  C04   109.30  3.000
 C14  H051  C05  C04   109.31  3.000
 C14  C06   C05  C04   113.34  3.000
 C14  H062  C06  H061  106.00  3.000
 C14  H062  C06  C07   109.33  3.000
 C14  H061  C06  C07   109.32  3.000
 C14  H062  C06  C05   109.34  3.000
 C14  H061  C06  C05   109.35  3.000
 C14  C07   C06  C05   113.24  3.000
 C14  H072  C07  H071  105.99  3.000
 C14  H072  C07  C08   109.33  3.000
 C14  H071  C07  C08   109.33  3.000
 C14  H072  C07  C06   109.30  3.000
 C14  H071  C07  C06   109.33  3.000
 C14  C08   C07  C06   113.30  3.000
 C14  H082  C08  H081  105.99  3.000
 C14  H082  C08  C09   109.32  3.000
 C14  H081  C08  C09   109.30  3.000
 C14  H082  C08  C07   109.34  3.000
 C14  H081  C08  C07   109.34  3.000
 C14  C09   C08  C07   113.29  3.000
 C14  H092  C09  H091  106.00  3.000
 C14  H092  C09  C10   109.35  3.000
 C14  H091  C09  C10   109.34  3.000
 C14  H092  C09  C08   109.32  3.000
 C14  H091  C09  C08   109.33  3.000
 C14  C10   C09  C08   113.24  3.000
 C14  H102  C10  H101  105.99  3.000
 C14  H102  C10  C11   109.30  3.000
 C14  H101  C10  C11   109.31  3.000
 C14  H102  C10  C09   109.32  3.000
 C14  H101  C10  C09   109.31  3.000
 C14  C11   C10  C09   113.34  3.000
 C14  H112  C11  H111  106.01  3.000
 C14  H112  C11  C12   109.35  3.000
 C14  H111  C11  C12   109.37  3.000
 C14  H112  C11  C10   109.34  3.000
 C14  H111  C11  C10   109.33  3.000
 C14  C12   C11  C10   113.19  3.000
 C14  H122  C12  H121  105.96  3.000
 C14  H122  C12  C13   109.23  3.000
 C14  H121  C12  C13   109.24  3.000
 C14  H122  C12  C11   109.35  3.000
 C14  H121  C12  C11   109.35  3.000
 C14  C13   C12  C11   113.44  3.000
 C14  H132  C13  H131  106.05  3.000
 C14  H132  C13  C14   109.65  3.000
 C14  H131  C13  C14   109.65  3.000
 C14  H132  C13  C12   109.28  3.000
 C14  H131  C13  C12   109.29  3.000
 C14  C14   C13  C12   112.70  3.000
 C14  H143  C14  H142  107.52  3.000
 C14  H143  C14  H141  107.60  3.000
 C14  H142  C14  H141  107.59  3.000
 C14  H143  C14  C13   111.07  3.000
 C14  H142  C14  C13   111.08  3.000
 C14  H141  C14  C13   111.79  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
 C14  Var_01  C04   C03  C02  C01   179.94  30.0  3
 C14  Var_02  C05   C04  C03  C02   179.99  30.0  3
 C14  Var_03  C06   C05  C04  C03   179.99  30.0  3
 C14  Var_04  C07   C06  C05  C04   179.90  30.0  3
 C14  Var_05  C08   C07  C06  C05   179.99  30.0  3
 C14  Var_06  C09   C08  C07  C06  -179.99  30.0  3
 C14  Var_07  C10   C09  C08  C07  -179.94  30.0  3
 C14  Var_08  C11   C10  C09  C08  -179.90  30.0  3
 C14  Var_09  C12   C11  C10  C09  -179.91  30.0  3
 C14  Var_10  C13   C12  C11  C10   180.00  30.0  3
 C14  Var_11  C14   C13  C12  C11   179.93  30.0  3
 C14  Var_12  H011  C01  C02  C03   179.97  30.0  3
 C14  Var_13  H141  C14  C13  C12   179.97  30.0  3

