# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 18:40:17 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: hexadecyl octanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
#
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
 CNS  CNS  'hexadecyl octanoate      '  ligand  74  26  .  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_CNS
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
 CNS  C24   C  CH3   0  -0.662  -0.7478  -0.0057   15.3830
 CNS  C23   C  CH2   0  -0.419   0.1497  -0.0109   14.1529
 CNS  C22   C  CH2   0  -0.406  -0.6387  -0.0136   12.8487
 CNS  C21   C  CH2   0  -0.412   0.2447  -0.0175   11.6072
 CNS  C20   C  CH2   0  -0.411  -0.5478  -0.0180   10.3059
 CNS  C19   C  CH2   0  -0.412   0.3339  -0.0212    9.0630
 CNS  C18   C  CH2   0  -0.412  -0.4589  -0.0201    7.7619
 CNS  C17   C  CH2   0  -0.412   0.4239  -0.0247    6.5198
 CNS  C16   C  CH2   0  -0.412  -0.3666  -0.0223    5.2174
 CNS  C15   C  CH2   0  -0.412   0.5195  -0.0263    3.9777
 CNS  C14   C  CH2   0  -0.413  -0.2662  -0.0205    2.6723
 CNS  C13   C  CH2   0  -0.412   0.6267  -0.0285    1.4375
 CNS  C12   C  CH2   0  -0.413  -0.1518  -0.0100    0.1282
 CNS  C11   C  CH2   0  -0.427   0.7531  -0.0199   -1.0975
 CNS  C10   C  CH2   0  -0.465  -0.0226  -0.0037   -2.4100
 CNS  C9    C  CH2   0  -0.161   0.9191   0.0005   -3.5949
 CNS  O2    O  O2    0  -0.465   0.1330   0.0095   -4.7940
 CNS  C8    C  C     0   0.604   0.7701   0.0197   -5.9591
 CNS  C7    C  CH2   0  -0.584  -0.1928   0.0302   -7.1159
 CNS  C6    C  CH2   0  -0.417   0.4866   0.0115   -8.4755
 CNS  O1    O  O     0  -0.456   1.9726   0.0210   -6.0556
 CNS  C3    C  CH2   0  -0.406  -0.8509   0.0030  -12.1417
 CNS  C4    C  CH2   0  -0.412   0.1448  -0.0005  -10.9889
 CNS  C5    C  CH2   0  -0.415  -0.5206   0.0162   -9.6185
 CNS  C2    C  CH2   0  -0.419  -0.1841  -0.0136  -13.5121
 CNS  C1    C  CH3   0  -0.663  -1.1872  -0.0090  -14.6574
 CNS  H241  H  HCH3  0   0.225  -0.1682  -0.0114   16.3068
 CNS  H242  H  HCH3  0   0.215  -1.3857   0.8801   15.3993
 CNS  H243  H  HCH3  0   0.215  -1.4000  -0.8810   15.3964
 CNS  H231  H  HCH2  0   0.210   0.8087   0.8629   14.1748
 CNS  H232  H  HCH2  0   0.210   0.8067  -0.8860   14.1805
 CNS  H221  H  HCH2  0   0.205  -1.2992  -0.8880   12.8270
 CNS  H222  H  HCH2  0   0.205  -1.2972   0.8623   12.8227
 CNS  H211  H  HCH2  0   0.206   0.9056   0.8566   11.6295
 CNS  H212  H  HCH2  0   0.206   0.9021  -0.8940   11.6324
 CNS  H201  H  HCH2  0   0.206  -1.2085  -0.8920   10.2837
 CNS  H202  H  HCH2  0   0.206  -1.2055   0.8585   10.2811
 CNS  H191  H  HCH2  0   0.206   0.9950   0.8528    9.0859
 CNS  H192  H  HCH2  0   0.206   0.9913  -0.8977    9.0870
 CNS  H181  H  HCH2  0   0.206  -1.1210  -0.8931    7.7395
 CNS  H182  H  HCH2  0   0.206  -1.1152   0.8574    7.7372
 CNS  H171  H  HCH2  0   0.206   1.0865   0.8481    6.5435
 CNS  H172  H  HCH2  0   0.206   1.0796  -0.9024    6.5449
 CNS  H161  H  HCH2  0   0.206  -1.0289  -0.8951    5.1926
 CNS  H162  H  HCH2  0   0.206  -1.0222   0.8555    5.1918
 CNS  H151  H  HCH2  0   0.206   1.1832   0.8453    4.0049
 CNS  H152  H  HCH2  0   0.206   1.1741  -0.9052    4.0030
 CNS  H141  H  HCH2  0   0.207  -0.9174   0.8605    2.6438
 CNS  H142  H  HCH2  0   0.207  -0.9323  -0.8902    2.6443
 CNS  H131  H  HCH2  0   0.208   1.2989   0.8365    1.4716
 CNS  H132  H  HCH2  0   0.208   1.2721  -0.9138    1.4632
 CNS  H121  H  HCH2  0   0.211  -0.8236  -0.8746    0.0908
 CNS  H122  H  HCH2  0   0.211  -0.7947   0.8766    0.0983
 CNS  H111  H  HCH2  0   0.217   1.4243   0.8448   -1.0573
 CNS  H112  H  HCH2  0   0.217   1.3966  -0.9058   -1.0638
 CNS  H101  H  HCH2  0   0.230  -0.6769  -0.8791   -2.4607
 CNS  H102  H  HCH2  0   0.230  -0.6664   0.8800   -2.4460
 CNS  H91   H  HCH2  0   0.229   1.5654   0.8818   -3.5683
 CNS  H92   H  HCH2  0   0.229   1.5602  -0.8848   -3.5788
 CNS  H71   H  HCH2  0   0.271  -0.8660  -0.8267   -7.0100
 CNS  H72   H  HCH2  0   0.272  -0.8317   0.9143   -7.0187
 CNS  H61   H  HCH2  0   0.224   1.1471   0.8775   -8.5717
 CNS  H62   H  HCH2  0   0.224   1.1246  -0.8724   -8.5591
 CNS  H31   H  HCH2  0   0.206  -1.5154  -0.8637  -12.0509
 CNS  H32   H  HCH2  0   0.206  -1.4952   0.8860  -12.0628
 CNS  H41   H  HCH2  0   0.208   0.8088   0.8662  -11.0804
 CNS  H42   H  HCH2  0   0.208   0.7887  -0.8835  -11.0685
 CNS  H51   H  HCH2  0   0.212  -1.1844  -0.8503   -9.5250
 CNS  H52   H  HCH2  0   0.212  -1.1634   0.8997   -9.5365
 CNS  H21   H  HCH2  0   0.210   0.4799   0.8520  -13.6010
 CNS  H22   H  HCH2  0   0.210   0.4590  -0.8960  -13.5899
 CNS  H11   H  HCH3  0   0.226  -0.6901  -0.0188  -15.6281
 CNS  H12   H  HCH3  0   0.216  -1.8400  -0.8825  -14.6113
 CNS  H13   H  HCH3  0   0.216  -1.8213   0.8787  -14.6201

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
 CNS  C24  C23   single  1.523  0.020  1.523
 CNS  C24  H241  single  0.970  0.020  1.090
 CNS  C24  H242  single  0.970  0.020  1.090
 CNS  C24  H243  single  0.970  0.020  1.090
 CNS  C23  C22   single  1.524  0.020  1.524
 CNS  C23  H231  single  0.970  0.020  1.090
 CNS  C23  H232  single  0.970  0.020  1.090
 CNS  C22  C21   single  1.524  0.020  1.524
 CNS  C22  H221  single  0.970  0.020  1.090
 CNS  C22  H222  single  0.970  0.020  1.090
 CNS  C21  C20   single  1.524  0.020  1.524
 CNS  C21  H211  single  0.970  0.020  1.090
 CNS  C21  H212  single  0.970  0.020  1.090
 CNS  C20  C19   single  1.524  0.020  1.524
 CNS  C20  H201  single  0.970  0.020  1.090
 CNS  C20  H202  single  0.970  0.020  1.090
 CNS  C19  C18   single  1.524  0.020  1.524
 CNS  C19  H191  single  0.970  0.020  1.090
 CNS  C19  H192  single  0.970  0.020  1.090
 CNS  C18  C17   single  1.524  0.020  1.524
 CNS  C18  H181  single  0.970  0.020  1.090
 CNS  C18  H182  single  0.970  0.020  1.090
 CNS  C17  C16   single  1.524  0.020  1.524
 CNS  C17  H171  single  0.970  0.020  1.090
 CNS  C17  H172  single  0.970  0.020  1.090
 CNS  C16  C15   single  1.524  0.020  1.524
 CNS  C16  H161  single  0.970  0.020  1.090
 CNS  C16  H162  single  0.970  0.020  1.090
 CNS  C15  C14   single  1.524  0.020  1.524
 CNS  C15  H151  single  0.970  0.020  1.090
 CNS  C15  H152  single  0.970  0.020  1.090
 CNS  C14  C13   single  1.524  0.020  1.524
 CNS  C14  H141  single  0.970  0.020  1.090
 CNS  C14  H142  single  0.970  0.020  1.090
 CNS  C13  C12   single  1.523  0.020  1.523
 CNS  C13  H131  single  0.970  0.020  1.090
 CNS  C13  H132  single  0.970  0.020  1.090
 CNS  C12  C11   single  1.524  0.020  1.524
 CNS  C12  H121  single  0.970  0.020  1.090
 CNS  C12  H122  single  0.970  0.020  1.090
 CNS  C11  C10   single  1.525  0.020  1.525
 CNS  C11  H111  single  0.970  0.020  1.090
 CNS  C11  H112  single  0.970  0.020  1.090
 CNS  C10  C9    single  1.514  0.020  1.514
 CNS  C10  H101  single  0.970  0.020  1.090
 CNS  C10  H102  single  0.970  0.020  1.090
 CNS  C9   O2    single  1.434  0.020  1.434
 CNS  C9   H91   single  0.970  0.020  1.090
 CNS  C9   H92   single  0.970  0.020  1.090
 CNS  O2   C8    single  1.328  0.020  1.328
 CNS  C8   C7    single  1.505  0.020  1.505
 CNS  C8   O1    double  1.206  0.020  1.206
 CNS  C7   C6    single  1.520  0.020  1.520
 CNS  C7   H71   single  0.970  0.020  1.090
 CNS  C7   H72   single  0.970  0.020  1.090
 CNS  C6   C5    single  1.523  0.020  1.523
 CNS  C6   H61   single  0.970  0.020  1.090
 CNS  C6   H62   single  0.970  0.020  1.090
 CNS  C3   C4    single  1.523  0.020  1.523
 CNS  C3   C2    single  1.524  0.020  1.524
 CNS  C3   H31   single  0.970  0.020  1.090
 CNS  C3   H32   single  0.970  0.020  1.090
 CNS  C4   C5    single  1.523  0.020  1.523
 CNS  C4   H41   single  0.970  0.020  1.090
 CNS  C4   H42   single  0.970  0.020  1.090
 CNS  C5   H51   single  0.970  0.020  1.090
 CNS  C5   H52   single  0.970  0.020  1.090
 CNS  C2   C1    single  1.522  0.020  1.522
 CNS  C2   H21   single  0.970  0.020  1.090
 CNS  C2   H22   single  0.970  0.020  1.090
 CNS  C1   H11   single  0.970  0.020  1.090
 CNS  C1   H12   single  0.970  0.020  1.090
 CNS  C1   H13   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
 CNS  H243  C24  H242  107.53  3.000
 CNS  H243  C24  H241  107.63  3.000
 CNS  H242  C24  H241  107.59  3.000
 CNS  H243  C24  C23   111.06  3.000
 CNS  H242  C24  C23   111.06  3.000
 CNS  H241  C24  C23   111.78  3.000
 CNS  H232  C23  H231  106.04  3.000
 CNS  H232  C23  C22   109.31  3.000
 CNS  H231  C23  C22   109.27  3.000
 CNS  H232  C23  C24   109.64  3.000
 CNS  H231  C23  C24   109.63  3.000
 CNS  C22   C23  C24   112.73  3.000
 CNS  H222  C22  H221  105.96  3.000
 CNS  H222  C22  C21   109.33  3.000
 CNS  H221  C22  C21   109.34  3.000
 CNS  H222  C22  C23   109.25  3.000
 CNS  H221  C22  C23   109.28  3.000
 CNS  C21   C22  C23   113.41  3.000
 CNS  H212  C21  H211  106.00  3.000
 CNS  H212  C21  C20   109.35  3.000
 CNS  H211  C21  C20   109.35  3.000
 CNS  H212  C21  C22   109.33  3.000
 CNS  H211  C21  C22   109.33  3.000
 CNS  C20   C21  C22   113.23  3.000
 CNS  H202  C20  H201  105.99  3.000
 CNS  H202  C20  C19   109.29  3.000
 CNS  H201  C20  C19   109.31  3.000
 CNS  H202  C20  C21   109.34  3.000
 CNS  H201  C20  C21   109.34  3.000
 CNS  C19   C20  C21   113.31  3.000
 CNS  H192  C19  H191  105.99  3.000
 CNS  H192  C19  C18   109.35  3.000
 CNS  H191  C19  C18   109.34  3.000
 CNS  H192  C19  C20   109.32  3.000
 CNS  H191  C19  C20   109.29  3.000
 CNS  C18   C19  C20   113.29  3.000
 CNS  H182  C18  H181  105.99  3.000
 CNS  H182  C18  C17   109.33  3.000
 CNS  H181  C18  C17   109.33  3.000
 CNS  H182  C18  C19   109.35  3.000
 CNS  H181  C18  C19   109.35  3.000
 CNS  C17   C18  C19   113.24  3.000
 CNS  H172  C17  H171  105.99  3.000
 CNS  H172  C17  C16   109.34  3.000
 CNS  H171  C17  C16   109.32  3.000
 CNS  H172  C17  C18   109.29  3.000
 CNS  H171  C17  C18   109.28  3.000
 CNS  C16   C17  C18   113.34  3.000
 CNS  H162  C16  H161  106.01  3.000
 CNS  H162  C16  C15   109.33  3.000
 CNS  H161  C16  C15   109.33  3.000
 CNS  H162  C16  C17   109.36  3.000
 CNS  H161  C16  C17   109.37  3.000
 CNS  C15   C16  C17   113.19  3.000
 CNS  H152  C15  H151  105.99  3.000
 CNS  H152  C15  C14   109.32  3.000
 CNS  H151  C15  C14   109.30  3.000
 CNS  H152  C15  C16   109.30  3.000
 CNS  H151  C15  C16   109.26  3.000
 CNS  C14   C15  C16   113.40  3.000
 CNS  H142  C14  H141  106.03  3.000
 CNS  H142  C14  C13   109.35  3.000
 CNS  H141  C14  C13   109.35  3.000
 CNS  H142  C14  C15   109.41  3.000
 CNS  H141  C14  C15   109.38  3.000
 CNS  C13   C14  C15   113.08  3.000
 CNS  H132  C13  H131  106.00  3.000
 CNS  H132  C13  C12   109.32  3.000
 CNS  H131  C13  C12   109.30  3.000
 CNS  H132  C13  C14   109.29  3.000
 CNS  H131  C13  C14   109.27  3.000
 CNS  C12   C13  C14   113.39  3.000
 CNS  H122  C12  H121  106.13  3.000
 CNS  H122  C12  C11   109.38  3.000
 CNS  H121  C12  C11   109.37  3.000
 CNS  H122  C12  C13   109.46  3.000
 CNS  H121  C12  C13   109.46  3.000
 CNS  C11   C12  C13   112.82  3.000
 CNS  H112  C11  H111  106.10  3.000
 CNS  H112  C11  C10   109.51  3.000
 CNS  H111  C11  C10   109.57  3.000
 CNS  H112  C11  C12   109.23  3.000
 CNS  H111  C11  C12   109.22  3.000
 CNS  C10   C11  C12   112.97  3.000
 CNS  H102  C10  H101  107.03  3.000
 CNS  H102  C10  C9    109.76  3.000
 CNS  H101  C10  C9    109.75  3.000
 CNS  H102  C10  C11   109.66  3.000
 CNS  H101  C10  C11   109.62  3.000
 CNS  C9    C10  C11   110.94  3.000
 CNS  H92   C9   H91   107.81  3.000
 CNS  H92   C9   O2    109.81  3.000
 CNS  H91   C9   O2    109.84  3.000
 CNS  H92   C9   C10   110.55  3.000
 CNS  H91   C9   C10   110.55  3.000
 CNS  O2    C9   C10   108.28  3.000
 CNS  C8    O2   C9    118.08  3.000
 CNS  O1    C8   C7    125.19  3.000
 CNS  O1    C8   O2    123.26  3.000
 CNS  C7    C8   O2    111.56  3.000
 CNS  H72   C7   H71   105.34  3.000
 CNS  H72   C7   C6    110.49  3.000
 CNS  H71   C7   C6    110.60  3.000
 CNS  H72   C7   C8    108.10  3.000
 CNS  H71   C7   C8    108.27  3.000
 CNS  C6    C7   C8    113.67  3.000
 CNS  H62   C6   H61   106.33  3.000
 CNS  H62   C6   C5    109.32  3.000
 CNS  H61   C6   C5    109.32  3.000
 CNS  H62   C6   C7    109.83  3.000
 CNS  H61   C6   C7    109.82  3.000
 CNS  C5    C6   C7    112.06  3.000
 CNS  H32   C3   H31   105.95  3.000
 CNS  H32   C3   C2    109.31  3.000
 CNS  H31   C3   C2    109.34  3.000
 CNS  H32   C3   C4    109.38  3.000
 CNS  H31   C3   C4    109.38  3.000
 CNS  C2    C3   C4    113.23  3.000
 CNS  H42   C4   H41   105.97  3.000
 CNS  H42   C4   C5    109.32  3.000
 CNS  H41   C4   C5    109.33  3.000
 CNS  H42   C4   C3    109.34  3.000
 CNS  H41   C4   C3    109.34  3.000
 CNS  C5    C4   C3    113.28  3.000
 CNS  H52   C5   H51   106.01  3.000
 CNS  H52   C5   C4    109.42  3.000
 CNS  H51   C5   C4    109.43  3.000
 CNS  H52   C5   C6    109.52  3.000
 CNS  H51   C5   C6    109.52  3.000
 CNS  C4    C5   C6    112.71  3.000
 CNS  H22   C2   H21   105.98  3.000
 CNS  H22   C2   C1    109.64  3.000
 CNS  H21   C2   C1    109.64  3.000
 CNS  H22   C2   C3    109.25  3.000
 CNS  H21   C2   C3    109.26  3.000
 CNS  C1    C2   C3    112.84  3.000
 CNS  H13   C1   H12   107.57  3.000
 CNS  H13   C1   H11   107.61  3.000
 CNS  H12   C1   H11   107.64  3.000
 CNS  H13   C1   C2    111.07  3.000
 CNS  H12   C1   C2    111.09  3.000
 CNS  H11   C1   C2    111.67  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
 CNS  Var_01  C21   C22  C23  C24   179.94  30.0  3
 CNS  Var_02  C20   C21  C22  C23  -179.91  30.0  3
 CNS  Var_03  C19   C20  C21  C22   179.97  30.0  3
 CNS  Var_04  C18   C19  C20  C21  -179.93  30.0  3
 CNS  Var_05  C17   C18  C19  C20  -179.94  30.0  3
 CNS  Var_06  C16   C17  C18  C19  -179.95  30.0  3
 CNS  Var_07  C15   C16  C17  C18   179.98  30.0  3
 CNS  Var_08  C14   C15  C16  C17  -179.85  30.0  3
 CNS  Var_09  C13   C14  C15  C16  -179.84  30.0  3
 CNS  Var_10  C12   C13  C14  C15  -179.48  30.0  3
 CNS  Var_11  C11   C12  C13  C14  -179.93  30.0  3
 CNS  Var_12  C10   C11  C12  C13   179.91  30.0  3
 CNS  Var_13  C9    C10  C11  C12   179.40  30.0  3
 CNS  Var_14  O2    C9   C10  C11   179.74  30.0  3
 CNS  Var_15  C7    C8   O2   C9   -179.92  30.0  3
 CNS  Var_16  C6    C7   C8   O2   -178.74  30.0  3
 CNS  Var_17  C5    C6   C7   C8    179.73  30.0  3
 CNS  Var_18  C4    C5   C6   C7    179.93  30.0  3
 CNS  Var_19  C3    C4   C5   C6    179.96  30.0  1
 CNS  Var_20  C1    C2   C3   C4   -179.96  30.0  3
 CNS  Var_21  C2    C3   C4   C5    180.00  30.0  1
 CNS  Var_22  H241  C24  C23  C22   179.57  30.0  3
 CNS  Var_23  H11   C1   C2   C3    179.87  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CNS  plan-1  O2  0.020
 CNS  plan-1  C8  0.020
 CNS  plan-1  C7  0.020
 CNS  plan-1  O1  0.020

