# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 05:37:00 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: hexadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC
#
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
 R16  R16  'hexadecane               '  ligand  50  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R16
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
 R16  C27   C  CH3   0  -0.662    9.5295  -0.3450  -0.0204
 R16  C28   C  CH2   0  -0.419    8.2628   0.5000  -0.0145
 R16  C29   C  CH2   0  -0.406    6.9933  -0.3433  -0.0223
 R16  C30   C  CH2   0  -0.412    5.7148   0.4852  -0.0101
 R16  C31   C  CH2   0  -0.412    4.4497  -0.3644  -0.0165
 R16  C32   C  CH2   0  -0.412    3.1684   0.4600  -0.0080
 R16  C33   C  CH2   0  -0.412    1.9053  -0.3925  -0.0151
 R16  C34   C  CH2   0  -0.412    0.6228   0.4301  -0.0063
 R16  C35   C  CH2   0  -0.412   -0.6398  -0.4231  -0.0152
 R16  C36   C  CH2   0  -0.412   -1.9222   0.3996  -0.0077
 R16  C37   C  CH2   0  -0.412   -3.1852  -0.4531  -0.0164
 R16  C38   C  CH2   0  -0.412   -4.4667   0.3713  -0.0088
 R16  C39   C  CH2   0  -0.412   -5.7315  -0.4787  -0.0169
 R16  C40   C  CH2   0  -0.406   -7.0105   0.3491  -0.0095
 R16  C41   C  CH2   0  -0.419   -8.2795  -0.4950  -0.0158
 R16  C42   C  CH3   0  -0.662   -9.5469   0.3487  -0.0090
 R16  H271  H  HCH3  0   0.215    9.5711  -0.9959   0.8551
 R16  H272  H  HCH3  0   0.215    9.5721  -0.9823  -0.9062
 R16  H273  H  HCH3  0   0.225   10.4282   0.2729  -0.0150
 R16  H281  H  HCH2  0   0.210    8.2589   1.1511   0.8653
 R16  H282  H  HCH2  0   0.210    8.2603   1.1652  -0.8837
 R16  H291  H  HCH2  0   0.205    6.9967  -0.9925  -0.9054
 R16  H292  H  HCH2  0   0.205    6.9999  -1.0139   0.8446
 R16  H301  H  HCH2  0   0.206    5.7112   1.1349   0.8724
 R16  H302  H  HCH2  0   0.206    5.7069   1.1543  -0.8780
 R16  H311  H  HCH2  0   0.206    4.4553  -1.0166  -0.8972
 R16  H312  H  HCH2  0   0.206    4.4571  -1.0313   0.8531
 R16  H321  H  HCH2  0   0.206    3.1613   1.1114   0.8734
 R16  H322  H  HCH2  0   0.206    3.1604   1.1277  -0.8770
 R16  H331  H  HCH2  0   0.206    1.9127  -1.0439  -0.8964
 R16  H332  H  HCH2  0   0.206    1.9137  -1.0601   0.8541
 R16  H341  H  HCH2  0   0.206    0.6148   1.0803   0.8759
 R16  H342  H  HCH2  0   0.206    0.6147   1.0989  -0.8745
 R16  H351  H  HCH2  0   0.206   -0.6312  -1.0742  -0.8967
 R16  H352  H  HCH2  0   0.206   -0.6321  -1.0909   0.8537
 R16  H361  H  HCH2  0   0.206   -1.9302   1.0503   0.8741
 R16  H362  H  HCH2  0   0.206   -1.9300   1.0676  -0.8764
 R16  H371  H  HCH2  0   0.206   -3.1775  -1.1042  -0.8979
 R16  H372  H  HCH2  0   0.206   -3.1780  -1.1209   0.8526
 R16  H381  H  HCH2  0   0.206   -4.4735   1.0221   0.8729
 R16  H382  H  HCH2  0   0.206   -4.4734   1.0392  -0.8777
 R16  H391  H  HCH2  0   0.206   -5.7256  -1.1303  -0.8981
 R16  H392  H  HCH2  0   0.206   -5.7254  -1.1460   0.8525
 R16  H401  H  HCH2  0   0.205   -7.0155   1.0014   0.8715
 R16  H402  H  HCH2  0   0.205   -7.0162   1.0167  -0.8787
 R16  H411  H  HCH2  0   0.210   -8.2757  -1.1471  -0.8950
 R16  H412  H  HCH2  0   0.210   -8.2755  -1.1596   0.8540
 R16  H421  H  HCH3  0   0.215   -9.5889   0.9868   0.8763
 R16  H422  H  HCH3  0   0.215   -9.5903   0.9989  -0.8851
 R16  H423  H  HCH3  0   0.225  -10.4450  -0.2701  -0.0128

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
 R16  C27  C28   single  1.523  0.020  1.523
 R16  C27  H271  single  0.970  0.020  1.090
 R16  C27  H272  single  0.970  0.020  1.090
 R16  C27  H273  single  0.970  0.020  1.090
 R16  C28  C29   single  1.524  0.020  1.524
 R16  C28  H281  single  0.970  0.020  1.090
 R16  C28  H282  single  0.970  0.020  1.090
 R16  C29  C30   single  1.524  0.020  1.524
 R16  C29  H291  single  0.970  0.020  1.090
 R16  C29  H292  single  0.970  0.020  1.090
 R16  C30  C31   single  1.524  0.020  1.524
 R16  C30  H301  single  0.970  0.020  1.090
 R16  C30  H302  single  0.970  0.020  1.090
 R16  C31  C32   single  1.524  0.020  1.524
 R16  C31  H311  single  0.970  0.020  1.090
 R16  C31  H312  single  0.970  0.020  1.090
 R16  C32  C33   single  1.524  0.020  1.524
 R16  C32  H321  single  0.970  0.020  1.090
 R16  C32  H322  single  0.970  0.020  1.090
 R16  C33  C34   single  1.524  0.020  1.524
 R16  C33  H331  single  0.970  0.020  1.090
 R16  C33  H332  single  0.970  0.020  1.090
 R16  C34  C35   single  1.524  0.020  1.524
 R16  C34  H341  single  0.970  0.020  1.090
 R16  C34  H342  single  0.970  0.020  1.090
 R16  C35  C36   single  1.524  0.020  1.524
 R16  C35  H351  single  0.970  0.020  1.090
 R16  C35  H352  single  0.970  0.020  1.090
 R16  C36  C37   single  1.524  0.020  1.524
 R16  C36  H361  single  0.970  0.020  1.090
 R16  C36  H362  single  0.970  0.020  1.090
 R16  C37  C38   single  1.524  0.020  1.524
 R16  C37  H371  single  0.970  0.020  1.090
 R16  C37  H372  single  0.970  0.020  1.090
 R16  C38  C39   single  1.524  0.020  1.524
 R16  C38  H381  single  0.970  0.020  1.090
 R16  C38  H382  single  0.970  0.020  1.090
 R16  C39  C40   single  1.524  0.020  1.524
 R16  C39  H391  single  0.970  0.020  1.090
 R16  C39  H392  single  0.970  0.020  1.090
 R16  C40  C41   single  1.524  0.020  1.524
 R16  C40  H401  single  0.970  0.020  1.090
 R16  C40  H402  single  0.970  0.020  1.090
 R16  C41  C42   single  1.523  0.020  1.523
 R16  C41  H411  single  0.970  0.020  1.090
 R16  C41  H412  single  0.970  0.020  1.090
 R16  C42  H421  single  0.970  0.020  1.090
 R16  C42  H422  single  0.970  0.020  1.090
 R16  C42  H423  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
 R16  H273  C27  H272  107.61  3.000
 R16  H273  C27  H271  107.60  3.000
 R16  H272  C27  H271  107.52  3.000
 R16  H273  C27  C28   111.78  3.000
 R16  H272  C27  C28   111.07  3.000
 R16  H271  C27  C28   111.06  3.000
 R16  H282  C28  H281  106.07  3.000
 R16  H282  C28  C29   109.28  3.000
 R16  H281  C28  C29   109.29  3.000
 R16  H282  C28  C27   109.64  3.000
 R16  H281  C28  C27   109.65  3.000
 R16  C29   C28  C27   112.70  3.000
 R16  H292  C29  H291  105.95  3.000
 R16  H292  C29  C30   109.36  3.000
 R16  H291  C29  C30   109.34  3.000
 R16  H292  C29  C28   109.23  3.000
 R16  H291  C29  C28   109.23  3.000
 R16  C30   C29  C28   113.46  3.000
 R16  H302  C30  H301  106.01  3.000
 R16  H302  C30  C31   109.34  3.000
 R16  H301  C30  C31   109.34  3.000
 R16  H302  C30  C29   109.37  3.000
 R16  H301  C30  C29   109.36  3.000
 R16  C31   C30  C29   113.17  3.000
 R16  H312  C31  H311  105.99  3.000
 R16  H312  C31  C32   109.30  3.000
 R16  H311  C31  C32   109.32  3.000
 R16  H312  C31  C30   109.29  3.000
 R16  H311  C31  C30   109.32  3.000
 R16  C32   C31  C30   113.36  3.000
 R16  H322  C32  H321  105.99  3.000
 R16  H322  C32  C33   109.34  3.000
 R16  H321  C32  C33   109.32  3.000
 R16  H322  C32  C31   109.35  3.000
 R16  H321  C32  C31   109.36  3.000
 R16  C33   C32  C31   113.23  3.000
 R16  H332  C33  H331  106.00  3.000
 R16  H332  C33  C34   109.32  3.000
 R16  H331  C33  C34   109.34  3.000
 R16  H332  C33  C32   109.31  3.000
 R16  H331  C33  C32   109.31  3.000
 R16  C34   C33  C32   113.31  3.000
 R16  H342  C34  H341  106.00  3.000
 R16  H342  C34  C35   109.32  3.000
 R16  H341  C34  C35   109.32  3.000
 R16  H342  C34  C33   109.34  3.000
 R16  H341  C34  C33   109.33  3.000
 R16  C35   C34  C33   113.27  3.000
 R16  H352  C35  H351  106.00  3.000
 R16  H352  C35  C36   109.33  3.000
 R16  H351  C35  C36   109.35  3.000
 R16  H352  C35  C34   109.31  3.000
 R16  H351  C35  C34   109.32  3.000
 R16  C36   C35  C34   113.27  3.000
 R16  H362  C36  H361  106.01  3.000
 R16  H362  C36  C37   109.31  3.000
 R16  H361  C36  C37   109.32  3.000
 R16  H362  C36  C35   109.34  3.000
 R16  H361  C36  C35   109.31  3.000
 R16  C37   C36  C35   113.30  3.000
 R16  H372  C37  H371  106.00  3.000
 R16  H372  C37  C38   109.35  3.000
 R16  H371  C37  C38   109.35  3.000
 R16  H372  C37  C36   109.33  3.000
 R16  H371  C37  C36   109.34  3.000
 R16  C38   C37  C36   113.22  3.000
 R16  H382  C38  H381  106.01  3.000
 R16  H382  C38  C39   109.31  3.000
 R16  H381  C38  C39   109.29  3.000
 R16  H382  C38  C37   109.33  3.000
 R16  H381  C38  C37   109.30  3.000
 R16  C39   C38  C37   113.34  3.000
 R16  H392  C39  H391  106.01  3.000
 R16  H392  C39  C40   109.37  3.000
 R16  H391  C39  C40   109.36  3.000
 R16  H392  C39  C38   109.32  3.000
 R16  H391  C39  C38   109.35  3.000
 R16  C40   C39  C38   113.18  3.000
 R16  H402  C40  H401  105.96  3.000
 R16  H402  C40  C41   109.25  3.000
 R16  H401  C40  C41   109.21  3.000
 R16  H402  C40  C39   109.36  3.000
 R16  H401  C40  C39   109.33  3.000
 R16  C41   C40  C39   113.46  3.000
 R16  H412  C41  H411  106.05  3.000
 R16  H412  C41  C42   109.63  3.000
 R16  H411  C41  C42   109.67  3.000
 R16  H412  C41  C40   109.26  3.000
 R16  H411  C41  C40   109.29  3.000
 R16  C42   C41  C40   112.71  3.000
 R16  H423  C42  H422  107.59  3.000
 R16  H423  C42  H421  107.62  3.000
 R16  H422  C42  H421  107.52  3.000
 R16  H423  C42  C41   111.78  3.000
 R16  H422  C42  C41   111.07  3.000
 R16  H421  C42  C41   111.07  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
 R16  Var_01  C30   C29  C28  C27   179.74  30.0  3
 R16  Var_02  C31   C30  C29  C28  -179.93  30.0  3
 R16  Var_03  C32   C31  C30  C29  -179.85  30.0  3
 R16  Var_04  C33   C32  C31  C30   179.97  30.0  3
 R16  Var_05  C34   C33  C32  C31   179.99  30.0  3
 R16  Var_06  C35   C34  C33  C32   179.93  30.0  3
 R16  Var_07  C36   C35  C34  C33  -179.95  30.0  3
 R16  Var_08  C37   C36  C35  C34  -179.99  30.0  3
 R16  Var_09  C38   C37  C36  C35   180.00  30.0  3
 R16  Var_10  C39   C38  C37  C36  -179.97  30.0  3
 R16  Var_11  C40   C39  C38  C37  -179.99  30.0  3
 R16  Var_12  C41   C40  C39  C38  -179.93  30.0  3
 R16  Var_13  C42   C41  C40  C39  -179.97  30.0  3
 R16  Var_14  H271  C27  C28  C29   -59.83  30.0  3
 R16  Var_15  H421  C42  C41  C40   -59.75  30.0  3

